Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension\New\SJP115_TS_IRC_9.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-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; ------------------ it's not the title ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20988 -0.99126 -0.89137 C -1.0851 -0.74962 -0.98815 C -0.51002 0.46435 -0.58218 C 0.86 0.39779 -0.8311 H 1.81412 -1.3811 -1.6975 H -0.81279 -1.25766 -1.90853 C -2.30997 -1.27559 -0.30771 H -3.12266 -1.40318 -1.0532 H -2.10291 -2.29199 0.08684 C -2.79156 -0.36199 0.83297 H -3.82748 -0.62333 1.1136 H -2.17115 -0.53423 1.73355 C -2.70838 1.11778 0.42932 H -3.13696 1.75493 1.22337 H -3.32415 1.29039 -0.4743 C -1.25335 1.53249 0.15092 H -1.22974 2.47322 -0.43462 H -0.73318 1.75461 1.10545 C 1.99185 1.33015 -0.61665 H 2.53678 1.56433 -1.54887 H 1.64405 2.29359 -0.20366 C 2.94035 0.60107 0.38883 H 3.4106 1.34834 1.05067 H 3.75748 0.12591 -0.18506 C 2.25349 -0.48101 1.26118 H 1.56292 0.02332 1.96267 H 3.02052 -0.98428 1.8738 C 1.4377 -1.56086 0.4737 H 1.99993 -2.50873 0.4159 H 0.50524 -1.78402 1.0213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209884 -0.991257 -0.891366 2 6 0 -1.085101 -0.749615 -0.988149 3 6 0 -0.510020 0.464354 -0.582181 4 6 0 0.860001 0.397794 -0.831103 5 1 0 1.814117 -1.381104 -1.697501 6 1 0 -0.812786 -1.257658 -1.908530 7 6 0 -2.309965 -1.275593 -0.307709 8 1 0 -3.122657 -1.403178 -1.053196 9 1 0 -2.102906 -2.291985 0.086839 10 6 0 -2.791564 -0.361990 0.832970 11 1 0 -3.827480 -0.623328 1.113598 12 1 0 -2.171148 -0.534231 1.733549 13 6 0 -2.708376 1.117780 0.429320 14 1 0 -3.136960 1.754931 1.223373 15 1 0 -3.324150 1.290394 -0.474297 16 6 0 -1.253353 1.532492 0.150919 17 1 0 -1.229736 2.473220 -0.434616 18 1 0 -0.733179 1.754613 1.105450 19 6 0 1.991853 1.330148 -0.616646 20 1 0 2.536780 1.564331 -1.548867 21 1 0 1.644048 2.293588 -0.203661 22 6 0 2.940350 0.601069 0.388826 23 1 0 3.410597 1.348339 1.050667 24 1 0 3.757480 0.125907 -0.185058 25 6 0 2.253486 -0.481011 1.261178 26 1 0 1.562918 0.023316 1.962670 27 1 0 3.020524 -0.984275 1.873804 28 6 0 1.437700 -1.560858 0.473704 29 1 0 1.999930 -2.508734 0.415902 30 1 0 0.505237 -1.784021 1.021300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309700 0.000000 3 C 2.274306 1.403299 0.000000 4 C 1.433706 2.263765 1.394041 0.000000 5 H 1.080246 3.050807 3.170373 2.196693 0.000000 6 H 2.279646 1.085985 2.194583 2.588356 2.638255 7 C 3.579223 1.496644 2.518442 3.622547 4.353241 8 H 4.355087 2.140797 3.245829 4.376573 4.978690 9 H 3.690983 2.137857 3.253041 4.105648 4.399618 10 C 4.402374 2.525617 2.809082 4.084157 5.352959 11 H 5.434178 3.457446 3.881270 5.176585 6.348552 12 H 4.304698 2.938287 3.019789 4.078477 5.326503 13 C 4.641660 2.851562 2.506565 3.852319 5.587551 14 H 5.559561 3.920932 3.438957 4.694506 6.548235 15 H 5.092872 3.072299 2.934844 4.293153 5.919030 16 C 3.677391 2.556129 1.493619 2.591944 4.616825 17 H 4.261803 3.273222 2.138997 2.971800 5.071068 18 H 3.911850 3.283011 2.136040 2.851213 4.917110 19 C 2.464928 3.732435 2.647670 1.482014 2.924162 20 H 2.953640 4.334371 3.380447 2.165082 3.036432 21 H 3.384028 4.162302 2.851207 2.145332 3.970371 22 C 2.677481 4.463705 3.587004 2.420206 3.090335 23 H 3.753444 5.363719 4.338071 3.309099 4.189396 24 H 2.870047 4.986189 4.299280 2.981054 2.887079 25 C 2.445997 4.034573 3.453788 2.663032 3.123619 26 H 3.049510 4.039401 3.311775 2.905081 3.928403 27 H 3.305243 5.010189 4.538186 3.727532 3.790397 28 C 1.496583 3.026492 3.001665 2.423340 2.210912 29 H 2.153104 3.818805 4.016873 3.361899 2.402613 30 H 2.187074 2.763522 2.942293 2.884020 3.044238 6 7 8 9 10 6 H 0.000000 7 C 2.191916 0.000000 8 H 2.467443 1.110179 0.000000 9 H 2.591474 1.109772 1.769053 0.000000 10 C 3.497657 1.538752 2.179752 2.180789 0.000000 11 H 4.315555 2.179086 2.408306 2.610135 1.104614 12 H 3.953888 2.176148 3.070242 2.409566 1.107080 13 C 3.834255 2.535779 2.953762 3.479998 1.536090 14 H 4.928113 3.494597 3.893151 4.328800 2.180153 15 H 3.854419 2.764166 2.762436 3.826193 2.173239 16 C 3.495764 3.035146 3.682709 3.918223 2.533841 17 H 4.033078 3.903409 4.358010 4.872527 3.476276 18 H 4.261947 3.696677 4.510100 4.391887 2.964996 19 C 4.028859 5.038945 5.815484 5.511968 5.276912 20 H 4.394607 5.752963 6.409448 6.250871 6.146146 21 H 4.642624 5.327673 6.091737 5.928873 5.272699 22 C 4.776897 5.618970 6.546487 5.821975 5.829201 23 H 5.777978 6.438558 7.394626 6.676799 6.437346 24 H 5.076607 6.228413 7.101271 6.345412 6.645630 25 C 4.477974 4.890588 5.925338 4.861774 5.064589 26 H 4.719222 4.673436 5.751951 4.724153 4.515108 27 H 5.392129 5.766973 6.817733 5.581477 5.937250 28 C 3.291148 3.838877 4.811771 3.635946 4.410559 29 H 3.857402 4.540864 5.442555 4.121714 5.266960 30 H 3.255479 3.154382 4.196450 2.816674 3.595349 11 12 13 14 15 11 H 0.000000 12 H 1.770795 0.000000 13 C 2.179928 2.172272 0.000000 14 H 2.478908 2.536402 1.104611 0.000000 15 H 2.537141 3.087597 1.107022 1.770005 0.000000 16 C 3.492913 2.760147 1.538371 2.178902 2.176627 17 H 4.328262 3.825174 2.184028 2.627236 2.405665 18 H 3.902482 2.775080 2.182684 2.406672 3.069891 19 C 6.377652 5.131267 4.819886 5.465422 5.318057 20 H 7.237291 6.110876 5.623548 6.317671 5.964918 21 H 6.338863 5.128846 4.552668 5.018428 5.075690 22 C 6.915777 5.405978 5.672454 6.241920 6.361141 23 H 7.502079 5.930116 6.154759 6.562442 6.905483 24 H 7.731719 6.266216 6.570279 7.222929 7.182560 25 C 6.084421 4.450096 5.279034 5.835904 6.104078 26 H 5.495040 3.782407 4.668294 5.062994 5.606044 27 H 6.899518 5.213029 6.271002 6.770592 7.137407 28 C 5.386144 3.957898 4.936296 5.699471 5.630591 29 H 6.164434 4.799244 5.943057 6.724469 6.600883 30 H 4.486442 3.038472 4.370148 5.082383 5.133521 16 17 18 19 20 16 C 0.000000 17 H 1.108322 0.000000 18 H 1.109526 1.770528 0.000000 19 C 3.340877 3.423213 3.251397 0.000000 20 H 4.153961 4.031659 4.215950 1.104909 0.000000 21 H 3.016608 2.888640 2.766853 1.104419 1.771543 22 C 4.302475 4.644634 3.916507 1.562747 2.201226 23 H 4.753513 5.000411 4.164005 2.189315 2.750961 24 H 5.215344 5.517652 4.948142 2.180345 2.327906 25 C 4.193422 4.871964 3.733957 2.622017 3.487124 26 H 3.673069 4.421304 3.000713 2.923126 3.956517 27 H 5.250569 5.945400 4.709794 3.552050 4.294657 28 C 4.112757 4.920777 4.013000 3.139087 3.881440 29 H 5.194764 5.997832 5.110919 3.975328 4.553942 30 H 3.853500 4.822232 3.750025 3.819809 4.684484 21 22 23 24 25 21 H 0.000000 22 C 2.212704 0.000000 23 H 2.363796 1.103439 0.000000 24 H 3.027504 1.105813 1.772480 0.000000 25 C 3.196180 1.550380 2.174797 2.173004 0.000000 26 H 3.139061 2.169816 2.449766 3.072355 1.106038 27 H 4.117637 2.173684 2.504156 2.452452 1.103147 28 C 3.918948 2.634215 3.562111 2.942877 1.565788 29 H 4.855184 3.248999 4.155709 3.223580 2.211435 30 H 4.407302 3.466764 4.272430 3.959824 2.193570 26 27 28 29 30 26 H 0.000000 27 H 1.774191 0.000000 28 C 2.177684 2.190447 0.000000 29 H 2.999125 2.343302 1.103591 0.000000 30 H 2.295939 2.773630 1.104151 1.768000 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334959 0.6665358 0.5961314 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5528971983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.903656800796E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.04D-04 Max=4.91D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.65D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.66D-05 Max=2.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.17D-07 Max=1.59D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.68D-07 Max=2.83D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=2.98D-08 Max=3.54D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=4.25D-08 NDo= 93 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 -- -1.09678 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46030 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20961 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23683 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183656 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061497 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875109 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853746 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.277773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860014 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.242551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867444 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.244660 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877386 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867013 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266720 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858624 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.250870 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859337 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863707 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.243135 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878846 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871165 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.249954 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869342 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879450 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.239357 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873586 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859297 Mulliken charges: 1 1 C -0.183656 2 C -0.123370 3 C -0.003339 4 C -0.061497 5 H 0.124891 6 H 0.146254 7 C -0.277773 8 H 0.138949 9 H 0.139986 10 C -0.242551 11 H 0.121688 12 H 0.132556 13 C -0.244660 14 H 0.122614 15 H 0.132987 16 C -0.266720 17 H 0.140312 18 H 0.141376 19 C -0.250870 20 H 0.140663 21 H 0.136293 22 C -0.243135 23 H 0.121154 24 H 0.128835 25 C -0.249954 26 H 0.130658 27 H 0.120550 28 C -0.239357 29 H 0.126414 30 H 0.140703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058765 2 C 0.022884 3 C -0.003339 4 C -0.061497 7 C 0.001161 10 C 0.011694 13 C 0.010941 16 C 0.014969 19 C 0.026086 22 C 0.006854 25 C 0.001254 28 C 0.027760 APT charges: 1 1 C -0.183656 2 C -0.123370 3 C -0.003339 4 C -0.061497 5 H 0.124891 6 H 0.146254 7 C -0.277773 8 H 0.138949 9 H 0.139986 10 C -0.242551 11 H 0.121688 12 H 0.132556 13 C -0.244660 14 H 0.122614 15 H 0.132987 16 C -0.266720 17 H 0.140312 18 H 0.141376 19 C -0.250870 20 H 0.140663 21 H 0.136293 22 C -0.243135 23 H 0.121154 24 H 0.128835 25 C -0.249954 26 H 0.130658 27 H 0.120550 28 C -0.239357 29 H 0.126414 30 H 0.140703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058765 2 C 0.022884 3 C -0.003339 4 C -0.061497 7 C 0.001161 10 C 0.011694 13 C 0.010941 16 C 0.014969 19 C 0.026086 22 C 0.006854 25 C 0.001254 28 C 0.027760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1490 Y= 0.0423 Z= 0.9408 Tot= 0.9534 N-N= 4.165528971983D+02 E-N=-7.493215672150D+02 KE=-4.355706685697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.911 -0.470 70.983 -1.463 3.974 47.567 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005014 -0.000011284 -0.000000331 2 6 -0.000006108 0.000002004 -0.000008920 3 6 0.000012923 0.000001005 0.000013785 4 6 -0.000018147 0.000021300 0.000008033 5 1 0.000001638 0.000000630 -0.000000342 6 1 -0.000004653 -0.000004979 -0.000001964 7 6 0.000003194 -0.000005550 -0.000002540 8 1 0.000000354 -0.000000476 -0.000000423 9 1 -0.000000117 0.000000042 -0.000000172 10 6 -0.000001161 -0.000000869 0.000002219 11 1 -0.000000884 -0.000000125 0.000000481 12 1 0.000000394 0.000000000 0.000000762 13 6 0.000002688 0.000002074 -0.000002713 14 1 0.000000649 -0.000000093 0.000000524 15 1 -0.000000363 0.000000968 0.000000200 16 6 0.000002511 -0.000001434 -0.000004360 17 1 0.000001434 -0.000000207 -0.000000772 18 1 -0.000000634 0.000000317 -0.000000398 19 6 0.000001490 -0.000005679 -0.000001621 20 1 -0.000000196 -0.000001370 -0.000000399 21 1 0.000000458 0.000000263 -0.000000462 22 6 -0.000001261 -0.000002529 -0.000002578 23 1 -0.000001957 0.000000539 0.000001092 24 1 0.000001434 0.000001456 0.000001162 25 6 0.000000284 0.000000811 -0.000000927 26 1 0.000000919 0.000000594 0.000000568 27 1 0.000000331 -0.000000754 -0.000000312 28 6 -0.000000624 0.000002929 0.000000321 29 1 -0.000000113 -0.000000107 -0.000000275 30 1 0.000000500 0.000000524 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021300 RMS 0.000004371 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 0.1754 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 1.191737 -0.996279 -0.865476 2 6 0 -1.077601 -0.754622 -0.963927 3 6 0 -0.508488 0.468620 -0.557907 4 6 0 0.856611 0.401357 -0.803620 5 1 0 1.779985 -1.393781 -1.679864 6 1 0 -0.827296 -1.242109 -1.901523 7 6 0 -2.304937 -1.278228 -0.281812 8 1 0 -3.116255 -1.404390 -1.029298 9 1 0 -2.101598 -2.294523 0.114105 10 6 0 -2.790596 -0.363549 0.856959 11 1 0 -3.826663 -0.626557 1.135718 12 1 0 -2.171720 -0.534344 1.758883 13 6 0 -2.709638 1.116273 0.453436 14 1 0 -3.138840 1.752751 1.247803 15 1 0 -3.325992 1.288321 -0.449878 16 6 0 -1.255660 1.533488 0.174719 17 1 0 -1.233662 2.475282 -0.409168 18 1 0 -0.735763 1.755282 1.129756 19 6 0 1.991282 1.329057 -0.589759 20 1 0 2.534350 1.561741 -1.523629 21 1 0 1.646475 2.293851 -0.176926 22 6 0 2.939739 0.599344 0.413556 23 1 0 3.411380 1.345995 1.075311 24 1 0 3.756089 0.123480 -0.160851 25 6 0 2.252219 -0.481616 1.285977 26 1 0 1.561863 0.023491 1.987315 27 1 0 3.018835 -0.984769 1.899484 28 6 0 1.437098 -1.560758 0.499377 29 1 0 2.001779 -2.507102 0.437804 30 1 0 0.507864 -1.788454 1.051418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.284291 0.000000 3 C 2.265236 1.408922 0.000000 4 C 1.438583 2.259018 1.388666 0.000000 5 H 1.080403 3.014446 3.156649 2.200669 0.000000 6 H 2.282613 1.085993 2.198530 2.596520 2.621079 7 C 3.556246 1.498599 2.520900 3.617827 4.319084 8 H 4.330379 2.140696 3.245123 4.369818 4.939282 9 H 3.673020 2.140565 3.259533 4.106213 4.369937 10 C 4.384758 2.530399 2.811115 4.079794 5.327951 11 H 5.415332 3.461540 3.883049 5.172108 6.320652 12 H 4.291094 2.942671 3.023209 4.075873 5.308444 13 C 4.628513 2.858796 2.507455 3.848301 5.568488 14 H 5.547703 3.927770 3.439235 4.690227 6.531978 15 H 5.079567 3.081091 2.936309 4.290222 5.897248 16 C 3.670352 2.561965 1.492967 2.588543 4.606900 17 H 4.259402 3.280913 2.138853 2.970857 5.066200 18 H 3.907339 3.286333 2.134329 2.847228 4.913202 19 C 2.474364 3.728238 2.643902 1.481162 2.940548 20 H 2.962978 4.327238 3.374373 2.163264 3.054274 21 H 3.392026 4.163309 2.849645 2.144333 3.984379 22 C 2.690250 4.457545 3.584843 2.420773 3.114480 23 H 3.765596 5.359294 4.336191 3.309013 4.214120 24 H 2.885525 4.978007 4.296905 2.982841 2.917956 25 C 2.453212 4.027940 3.453166 2.663415 3.138672 26 H 3.052104 4.035104 3.310989 2.903357 3.937567 27 H 3.314125 5.003287 4.537964 3.728717 3.809694 28 C 1.497219 3.019078 3.003587 2.425833 2.212362 29 H 2.153438 3.810331 4.018433 3.363284 2.402747 30 H 2.183965 2.764801 2.952504 2.891031 3.038742 6 7 8 9 10 6 H 0.000000 7 C 2.192758 0.000000 8 H 2.454881 1.110355 0.000000 9 H 2.606564 1.109483 1.768964 0.000000 10 C 3.497947 1.539254 2.178846 2.180645 0.000000 11 H 4.312765 2.179385 2.407696 2.607998 1.104680 12 H 3.963203 2.176131 3.069703 2.410071 1.107088 13 C 3.827664 2.537323 2.952555 3.481147 1.535988 14 H 4.922466 3.495991 3.892716 4.329153 2.180082 15 H 3.841071 2.767304 2.762319 3.828052 2.173280 16 C 3.492594 3.035647 3.680026 3.920836 2.533816 17 H 4.026320 3.905469 4.356669 4.876285 3.476504 18 H 4.263964 3.695540 4.506860 4.392946 2.964153 19 C 4.034353 5.034904 5.809635 5.511572 5.274871 20 H 4.393751 5.746845 6.400908 6.248597 6.142393 21 H 4.647235 5.327702 6.089919 5.931773 5.274304 22 C 4.789687 5.613861 6.540018 5.820586 5.827564 23 H 5.790181 6.434641 7.389452 6.676092 6.436980 24 H 5.089420 6.222174 7.093496 6.343094 6.643208 25 C 4.496879 4.884693 5.918827 4.859592 5.062408 26 H 4.736337 4.668571 5.746615 4.722611 4.513469 27 H 5.413557 5.760791 6.811253 5.578698 5.934834 28 C 3.315621 3.833133 4.805655 3.634449 4.408466 29 H 3.882825 4.536054 5.437153 4.121611 5.266628 30 H 3.286488 3.154311 4.196560 2.818502 3.598333 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 C 2.179613 2.172115 0.000000 14 H 2.479268 2.535217 1.104689 0.000000 15 H 2.536049 3.087568 1.107010 1.769984 0.000000 16 C 3.492760 2.761280 1.538116 2.178521 2.176351 17 H 4.328017 3.825995 2.183917 2.626273 2.405906 18 H 3.902161 2.774917 2.182183 2.405976 3.069623 19 C 6.375750 5.130201 4.819977 5.465739 5.319270 20 H 7.233483 6.108646 5.621978 6.316835 5.964169 21 H 6.340904 5.130756 4.556288 5.022139 5.080455 22 C 6.914373 5.405753 5.673118 6.243031 6.362358 23 H 7.502258 5.930763 6.156814 6.565103 6.908090 24 H 7.729281 6.265543 6.570282 7.223495 7.183054 25 C 6.082466 4.449455 5.278863 5.835869 6.104286 26 H 5.493996 3.781931 4.668263 5.062986 5.606321 27 H 6.897282 5.211958 6.270633 6.770204 7.137456 28 C 5.383758 3.957707 4.935993 5.699008 5.630752 29 H 6.163950 4.801575 5.943614 6.725207 6.601391 30 H 4.488345 3.041951 4.375767 5.086958 5.139930 16 17 18 19 20 16 C 0.000000 17 H 1.108324 0.000000 18 H 1.109767 1.770477 0.000000 19 C 3.341983 3.427347 3.251949 0.000000 20 H 4.153235 4.034165 4.215631 1.105070 0.000000 21 H 3.020628 2.895175 2.769933 1.104604 1.771417 22 C 4.304770 4.649010 3.918986 1.561632 2.200736 23 H 4.756835 5.005534 4.167646 2.188475 2.751403 24 H 5.217122 5.521797 4.950270 2.179890 2.327747 25 C 4.195326 4.875256 3.735794 2.620116 3.485512 26 H 3.674784 4.423728 3.002265 2.920653 3.954577 27 H 5.252404 5.948575 4.711408 3.550491 4.293850 28 C 4.114695 4.924229 4.014328 3.137574 3.878984 29 H 5.196778 6.000799 5.112813 3.971412 4.548224 30 H 3.861854 4.831735 3.756436 3.822677 4.686290 21 22 23 24 25 21 H 0.000000 22 C 2.211913 0.000000 23 H 2.362503 1.103563 0.000000 24 H 3.026754 1.105811 1.772417 0.000000 25 C 3.195345 1.549928 2.174441 2.172804 0.000000 26 H 3.137776 2.169531 2.449792 3.072335 1.106164 27 H 4.116334 2.173396 2.503161 2.452904 1.103292 28 C 3.919087 2.632743 3.560716 2.941136 1.564515 29 H 4.853173 3.245052 4.152077 3.218067 2.210138 30 H 4.412536 3.467342 4.272674 3.959299 2.192172 26 27 28 29 30 26 H 0.000000 27 H 1.773998 0.000000 28 C 2.177009 2.189510 0.000000 29 H 2.999735 2.342735 1.103731 0.000000 30 H 2.295639 2.769495 1.104568 1.767699 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7315735 0.6676756 0.5967969 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5903935779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.002700 -0.001623 0.046941 Rot= 1.000000 -0.000058 -0.000041 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.902148829440E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.12D-04 Max=5.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.09D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.75D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.78D-06 Max=5.81D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.30D-07 Max=1.90D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.87D-07 Max=2.94D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 29 RMS=3.00D-08 Max=3.55D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.01D-09 Max=4.47D-08 NDo= 93 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 -0.003812949 -0.000941438 0.000206214 2 6 0.002165460 -0.001204252 -0.000377580 3 6 0.000622859 0.001276649 -0.000117203 4 6 -0.000413681 0.000950222 0.000524781 5 1 -0.000647032 -0.000172375 -0.000046092 6 1 -0.000358049 0.000432942 -0.000140825 7 6 0.001336619 -0.000416831 0.000190938 8 1 0.000141305 -0.000002882 -0.000016277 9 1 0.000040165 -0.000025445 0.000040607 10 6 0.000473906 -0.000146674 -0.000204711 11 1 0.000038409 -0.000041862 -0.000050846 12 1 0.000011469 0.000013068 0.000005165 13 6 0.000008378 -0.000135101 -0.000181974 14 1 -0.000009205 -0.000023602 -0.000009306 15 1 -0.000009743 -0.000021024 -0.000009725 16 6 -0.000211914 0.000405219 -0.000284734 17 1 -0.000048197 0.000054113 0.000011122 18 1 -0.000021982 0.000023591 -0.000014482 19 6 0.000151108 -0.000053580 0.000434021 20 1 -0.000026295 -0.000033111 0.000005588 21 1 0.000068099 0.000018746 0.000029869 22 6 0.000145254 -0.000178382 -0.000052427 23 1 0.000035211 -0.000026480 -0.000004361 24 1 0.000001227 -0.000024774 -0.000011256 25 6 -0.000006078 0.000050525 -0.000041017 26 1 0.000004555 0.000019050 -0.000004803 27 1 -0.000006844 0.000005634 0.000012234 28 6 0.000200721 0.000204171 0.000089869 29 1 0.000051300 0.000050579 -0.000051407 30 1 0.000075923 -0.000056697 0.000068618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812949 RMS 0.000567427 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 = 0.000001105 at pt 43 Maximum DWI gradient std dev = 0.039572643 at pt 41 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # 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 1.174900 -1.000360 -0.864484 2 6 0 -1.068373 -0.759346 -0.964630 3 6 0 -0.505656 0.473846 -0.558614 4 6 0 0.854567 0.405701 -0.801238 5 1 0 1.748030 -1.404751 -1.686253 6 1 0 -0.842192 -1.224671 -1.919061 7 6 0 -2.298988 -1.279971 -0.280925 8 1 0 -3.108844 -1.404222 -1.030501 9 1 0 -2.099862 -2.296227 0.116309 10 6 0 -2.788522 -0.364163 0.856022 11 1 0 -3.824742 -0.628690 1.133018 12 1 0 -2.171129 -0.533663 1.759209 13 6 0 -2.709583 1.115700 0.452653 14 1 0 -3.139274 1.751568 1.247350 15 1 0 -3.326520 1.287268 -0.450343 16 6 0 -1.256613 1.535282 0.173519 17 1 0 -1.236206 2.478226 -0.408572 18 1 0 -0.736911 1.756576 1.129082 19 6 0 1.991951 1.328842 -0.587872 20 1 0 2.533138 1.560081 -1.523379 21 1 0 1.649984 2.294955 -0.175282 22 6 0 2.940350 0.598609 0.413376 23 1 0 3.413151 1.344691 1.075150 24 1 0 3.756123 0.122235 -0.161417 25 6 0 2.252232 -0.481407 1.285775 26 1 0 1.562046 0.024352 1.987005 27 1 0 3.018484 -0.984429 1.900109 28 6 0 1.437952 -1.559861 0.499897 29 1 0 2.004792 -2.504775 0.434888 30 1 0 0.511601 -1.791775 1.055866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258405 0.000000 3 C 2.256349 1.415013 0.000000 4 C 1.443476 2.254269 1.383371 0.000000 5 H 1.080423 2.978156 3.143215 2.204374 0.000000 6 H 2.287162 1.085644 2.202052 2.605116 2.606891 7 C 3.533642 1.500972 2.523693 3.613465 4.285893 8 H 4.305941 2.140963 3.244441 4.363141 4.900942 9 H 3.655858 2.143456 3.266545 4.107427 4.341686 10 C 4.367334 2.535716 2.813349 4.075696 5.303423 11 H 5.396719 3.466233 3.885040 5.167905 6.293358 12 H 4.277556 2.947253 3.026744 4.073467 5.290540 13 C 4.615384 2.866715 2.508372 3.844412 5.549586 14 H 5.535797 3.935247 3.439479 4.686025 6.515682 15 H 5.066314 3.090687 2.937796 4.287397 5.875840 16 C 3.663221 2.568294 1.492180 2.585185 4.596784 17 H 4.256977 3.289261 2.138634 2.969996 5.061190 18 H 3.902567 3.289887 2.132415 2.843203 4.908669 19 C 2.483802 3.723985 2.640060 1.480324 2.956090 20 H 2.972342 4.320049 3.368226 2.161407 3.071344 21 H 3.399972 4.164288 2.847836 2.143313 3.997558 22 C 2.703043 4.451158 3.582637 2.421362 3.137439 23 H 3.777726 5.354600 4.334121 3.308911 4.237618 24 H 2.901247 4.969718 4.294666 2.984753 2.947753 25 C 2.460400 4.020944 3.452568 2.663842 3.152734 26 H 3.054653 4.030563 3.310228 2.901767 3.945852 27 H 3.322955 4.995978 4.537780 3.729917 3.827887 28 C 1.497922 3.011200 3.005665 2.428318 2.213472 29 H 2.154148 3.801253 4.020147 3.364803 2.403169 30 H 2.180378 2.764893 2.962161 2.897476 3.032781 6 7 8 9 10 6 H 0.000000 7 C 2.192899 0.000000 8 H 2.441206 1.110481 0.000000 9 H 2.621583 1.109154 1.768867 0.000000 10 C 3.497108 1.539804 2.177911 2.180436 0.000000 11 H 4.308827 2.179754 2.407234 2.605684 1.104741 12 H 3.971553 2.176113 3.069147 2.410566 1.107092 13 C 3.819621 2.538890 2.951128 3.482260 1.535881 14 H 4.915357 3.497418 3.892112 4.329466 2.180018 15 H 3.826075 2.770423 2.761898 3.829781 2.173305 16 C 3.488262 3.036234 3.677105 3.923621 2.533860 17 H 4.018490 3.907665 4.355108 4.880246 3.476788 18 H 4.264984 3.694431 4.503388 4.394150 2.963309 19 C 4.040404 5.031132 5.803763 5.511800 5.272952 20 H 4.393661 5.740996 6.392337 6.246950 6.138757 21 H 4.651825 5.327818 6.087836 5.935093 5.275873 22 C 4.803357 5.609081 6.533671 5.819971 5.826049 23 H 5.803005 6.430889 7.384220 6.676000 6.436533 24 H 5.103721 6.216497 7.086123 6.341818 6.641095 25 C 4.516511 4.879124 5.912516 4.858183 5.060399 26 H 4.753711 4.663942 5.741374 4.721669 4.511930 27 H 5.435862 5.754978 6.805060 5.576758 5.932636 28 C 3.341072 3.827890 4.799968 3.633937 4.406768 29 H 3.909612 4.531563 5.432114 4.122278 5.266445 30 H 3.317311 3.154103 4.196516 2.820812 3.601226 11 12 13 14 15 11 H 0.000000 12 H 1.770757 0.000000 13 C 2.179306 2.171962 0.000000 14 H 2.479630 2.534085 1.104765 0.000000 15 H 2.534986 3.087530 1.107000 1.769971 0.000000 16 C 3.492664 2.762478 1.537883 2.178142 2.176058 17 H 4.327811 3.826857 2.183810 2.625219 2.406145 18 H 3.901821 2.774750 2.181676 2.405277 3.069349 19 C 6.373956 5.129226 4.820015 5.465913 5.320411 20 H 7.229786 6.106495 5.620346 6.315842 5.963339 21 H 6.342869 5.132665 4.559690 5.025549 5.084947 22 C 6.913076 5.405602 5.673682 6.243929 6.363483 23 H 7.502312 5.931302 6.158556 6.567303 6.910397 24 H 7.727158 6.265088 6.570343 7.223977 7.183634 25 C 6.080677 4.448932 5.278678 5.835750 6.104489 26 H 5.493018 3.781517 4.668200 5.062882 5.606576 27 H 6.895268 5.211058 6.270280 6.769767 7.137528 28 C 5.381809 3.957830 4.935879 5.698705 5.631100 29 H 6.163648 4.803897 5.944198 6.725917 6.601978 30 H 4.490278 3.045419 4.381016 5.091251 5.145906 16 17 18 19 20 16 C 0.000000 17 H 1.108328 0.000000 18 H 1.110028 1.770440 0.000000 19 C 3.342978 3.431360 3.252319 0.000000 20 H 4.152383 4.036550 4.215137 1.105228 0.000000 21 H 3.024413 2.901398 2.772812 1.104783 1.771261 22 C 4.306900 4.653190 3.921144 1.560512 2.200289 23 H 4.759828 5.010275 4.170801 2.187625 2.751940 24 H 5.218851 5.525860 4.952152 2.179465 2.327668 25 C 4.197158 4.878467 3.737391 2.618263 3.483953 26 H 3.676477 4.426116 3.003637 2.918305 3.952756 27 H 5.254190 5.951670 4.712810 3.548949 4.293060 28 C 4.116687 4.927736 4.015552 3.136043 3.876483 29 H 5.198763 6.003815 5.114485 3.967723 4.542799 30 H 3.869680 4.840694 3.762305 3.825123 4.687650 21 22 23 24 25 21 H 0.000000 22 C 2.211143 0.000000 23 H 2.361216 1.103686 0.000000 24 H 3.026008 1.105805 1.772322 0.000000 25 C 3.194617 1.549523 2.174105 2.172656 0.000000 26 H 3.136695 2.169285 2.449768 3.072339 1.106287 27 H 4.115143 2.173129 2.502223 2.453305 1.103440 28 C 3.919239 2.631289 3.559320 2.939507 1.563240 29 H 4.851351 3.241408 4.148711 3.213086 2.208903 30 H 4.417353 3.467788 4.272796 3.958804 2.190826 26 27 28 29 30 26 H 0.000000 27 H 1.773809 0.000000 28 C 2.176378 2.188561 0.000000 29 H 3.000262 2.342199 1.103810 0.000000 30 H 2.295381 2.765686 1.104994 1.767372 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7296278 0.6687883 0.5974289 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6254780454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000307 0.000033 -0.000243 Rot= 1.000000 -0.000063 -0.000041 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897327758368E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.76D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.17D-04 Max=5.65D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.45D-05 Max=1.33D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.82D-05 Max=2.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=6.13D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.94D-07 Max=2.03D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.92D-07 Max=2.71D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=2.98D-08 Max=3.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.91D-09 Max=5.01D-08 NDo= 93 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 -0.008203125 -0.001940814 0.000473633 2 6 0.004640576 -0.002459690 -0.000535102 3 6 0.001256391 0.002602101 -0.000326111 4 6 -0.000847634 0.002004265 0.001100361 5 1 -0.001329309 -0.000407633 -0.000184049 6 1 -0.000683479 0.000829190 -0.000482736 7 6 0.002845494 -0.000854179 0.000415996 8 1 0.000302283 0.000009278 -0.000044085 9 1 0.000068820 -0.000061991 0.000086136 10 6 0.000996491 -0.000293033 -0.000448830 11 1 0.000079368 -0.000086106 -0.000110023 12 1 0.000022505 0.000027431 0.000011553 13 6 0.000023794 -0.000275735 -0.000373121 14 1 -0.000017842 -0.000047768 -0.000018771 15 1 -0.000020747 -0.000043251 -0.000019073 16 6 -0.000453529 0.000864557 -0.000592135 17 1 -0.000104548 0.000118867 0.000026652 18 1 -0.000044657 0.000048649 -0.000028526 19 6 0.000315700 -0.000094397 0.000919648 20 1 -0.000051518 -0.000065244 0.000012257 21 1 0.000141112 0.000042993 0.000066092 22 6 0.000296111 -0.000348818 -0.000084620 23 1 0.000073597 -0.000053343 -0.000007298 24 1 0.000000796 -0.000050909 -0.000023743 25 6 -0.000002712 0.000100618 -0.000099559 26 1 0.000006367 0.000035017 -0.000012526 27 1 -0.000014500 0.000013863 0.000025482 28 6 0.000429926 0.000416168 0.000204508 29 1 0.000118540 0.000100164 -0.000115846 30 1 0.000155728 -0.000130249 0.000163834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203125 RMS 0.001204744 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 = 0.000000906 at pt 46 Maximum DWI gradient std dev = 0.022053149 at pt 11 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.35077 # 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 1.158009 -1.004346 -0.863439 2 6 0 -1.058882 -0.764258 -0.965288 3 6 0 -0.502946 0.479126 -0.559339 4 6 0 0.852672 0.409910 -0.798967 5 1 0 1.716469 -1.415336 -1.692096 6 1 0 -0.857645 -1.206739 -1.935792 7 6 0 -2.293161 -1.281696 -0.280053 8 1 0 -3.101499 -1.403849 -1.031745 9 1 0 -2.098378 -2.297911 0.118462 10 6 0 -2.786498 -0.364749 0.855096 11 1 0 -3.822867 -0.630758 1.130354 12 1 0 -2.170577 -0.533006 1.759519 13 6 0 -2.709529 1.115149 0.451900 14 1 0 -3.139687 1.750430 1.246914 15 1 0 -3.327033 1.286244 -0.450790 16 6 0 -1.257553 1.537065 0.172318 17 1 0 -1.238754 2.481205 -0.407897 18 1 0 -0.737987 1.757756 1.128409 19 6 0 1.992607 1.328654 -0.585998 20 1 0 2.531940 1.558560 -1.523090 21 1 0 1.653342 2.296022 -0.173645 22 6 0 2.940947 0.597918 0.413218 23 1 0 3.414903 1.343424 1.075013 24 1 0 3.756152 0.121043 -0.161964 25 6 0 2.252226 -0.481211 1.285557 26 1 0 1.562176 0.025152 1.986675 27 1 0 3.018122 -0.984089 1.900717 28 6 0 1.438838 -1.559014 0.500330 29 1 0 2.007784 -2.502484 0.431969 30 1 0 0.515275 -1.795057 1.060053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232179 0.000000 3 C 2.247652 1.421219 0.000000 4 C 1.448278 2.249526 1.378373 0.000000 5 H 1.080492 2.941891 3.130165 2.208019 0.000000 6 H 2.292109 1.085432 2.205125 2.613639 2.594024 7 C 3.511103 1.503574 2.526532 3.609303 4.253100 8 H 4.281511 2.141443 3.243645 4.356532 4.863025 9 H 3.638887 2.146429 3.273645 4.108852 4.313944 10 C 4.349895 2.541273 2.815557 4.071803 5.279075 11 H 5.378095 3.471189 3.887001 5.163906 6.266261 12 H 4.263984 2.951935 3.030265 4.071237 5.272692 13 C 4.602198 2.874931 2.509210 3.840743 5.530780 14 H 5.523820 3.943000 3.439647 4.682046 6.499393 15 H 5.052988 3.100610 2.939165 4.284754 5.854596 16 C 3.656023 2.574822 1.491304 2.582038 4.586667 17 H 4.254534 3.297889 2.138380 2.969387 5.056238 18 H 3.897624 3.293494 2.130407 2.839307 4.903889 19 C 2.493274 3.719640 2.636322 1.479493 2.971395 20 H 2.981831 4.312845 3.362221 2.159559 3.088303 21 H 3.407874 4.165114 2.845953 2.142316 4.010469 22 C 2.715874 4.444596 3.580556 2.421907 3.159887 23 H 3.789880 5.349757 4.332166 3.308818 4.260555 24 H 2.917004 4.961213 4.292557 2.986539 2.976923 25 C 2.467623 4.013708 3.452081 2.664223 3.166393 26 H 3.057183 4.025816 3.309533 2.900212 3.953753 27 H 3.331814 4.988413 4.537708 3.731045 3.845592 28 C 1.498795 3.003045 3.007896 2.430725 2.214600 29 H 2.155137 3.791859 4.021996 3.366233 2.403832 30 H 2.176729 2.764511 2.971718 2.903733 3.026776 6 7 8 9 10 6 H 0.000000 7 C 2.192670 0.000000 8 H 2.427145 1.110573 0.000000 9 H 2.636292 1.108805 1.768778 0.000000 10 C 3.495494 1.540369 2.176953 2.180197 0.000000 11 H 4.304132 2.180130 2.406806 2.603304 1.104802 12 H 3.979074 2.176101 3.068573 2.411052 1.107091 13 C 3.810736 2.540468 2.949609 3.483341 1.535769 14 H 4.907361 3.498860 3.891430 4.329758 2.179965 15 H 3.810260 2.773510 2.761336 3.831424 2.173314 16 C 3.483176 3.036863 3.674082 3.926440 2.533921 17 H 4.010068 3.909929 4.353465 4.884257 3.477085 18 H 4.265194 3.693319 4.499800 4.395350 2.962453 19 C 4.046492 5.027458 5.797860 5.512204 5.271073 20 H 4.393915 5.735312 6.383802 6.245551 6.135200 21 H 4.656131 5.327877 6.085548 5.938430 5.277328 22 C 4.817046 5.604415 6.527338 5.819579 5.824570 23 H 5.815749 6.427243 7.378985 6.676120 6.436116 24 H 5.118261 6.210943 7.078784 6.340780 6.639027 25 C 4.535943 4.873650 5.906227 4.856981 5.058420 26 H 4.770622 4.659349 5.736093 4.720858 4.510373 27 H 5.458016 5.749266 6.798918 5.575046 5.930474 28 C 3.366396 3.822790 4.794371 3.633688 4.405179 29 H 3.936487 4.527188 5.427175 4.123191 5.266317 30 H 3.347553 3.153845 4.196393 2.823232 3.604094 11 12 13 14 15 11 H 0.000000 12 H 1.770725 0.000000 13 C 2.178993 2.171809 0.000000 14 H 2.479995 2.532987 1.104838 0.000000 15 H 2.533922 3.087479 1.106992 1.769962 0.000000 16 C 3.492581 2.763696 1.537666 2.177777 2.175758 17 H 4.327605 3.827722 2.183699 2.624115 2.406384 18 H 3.901472 2.774564 2.181190 2.404633 3.069096 19 C 6.372197 5.128287 4.820052 5.466069 5.321527 20 H 7.226164 6.104411 5.618737 6.314832 5.962512 21 H 6.344707 5.134479 4.562939 5.028796 5.089263 22 C 6.911809 5.405478 5.674232 6.244794 6.364580 23 H 7.502384 5.931873 6.160280 6.569464 6.912673 24 H 7.725077 6.264662 6.570396 7.224433 7.184193 25 C 6.078915 4.448428 5.278482 5.835619 6.104665 26 H 5.492011 3.781082 4.668093 5.062742 5.606777 27 H 6.893289 5.210183 6.269917 6.769318 7.137576 28 C 5.379975 3.958046 4.935833 5.698483 5.631487 29 H 6.163407 4.806239 5.944805 6.726654 6.602575 30 H 4.492216 3.048905 4.386172 5.095502 5.151737 16 17 18 19 20 16 C 0.000000 17 H 1.108334 0.000000 18 H 1.110299 1.770418 0.000000 19 C 3.343952 3.435373 3.252609 0.000000 20 H 4.151521 4.038943 4.214564 1.105386 0.000000 21 H 3.028038 2.907470 2.775523 1.104960 1.771097 22 C 4.308994 4.657349 3.923173 1.559409 2.199866 23 H 4.762793 5.014986 4.173849 2.186801 2.752462 24 H 5.220545 5.529912 4.953905 2.179041 2.327620 25 C 4.198962 4.881663 3.738856 2.616434 3.482442 26 H 3.678130 4.428473 3.004878 2.915996 3.950978 27 H 5.255947 5.954742 4.714078 3.547423 4.292306 28 C 4.118716 4.931302 4.016717 3.134548 3.874063 29 H 5.200750 6.006874 5.116047 3.964102 4.537518 30 H 3.877373 4.849526 3.767999 3.827474 4.688956 21 22 23 24 25 21 H 0.000000 22 C 2.210406 0.000000 23 H 2.360019 1.103805 0.000000 24 H 3.025307 1.105804 1.772224 0.000000 25 C 3.193893 1.549138 2.173807 2.172514 0.000000 26 H 3.135625 2.169063 2.449809 3.072356 1.106408 27 H 4.113968 2.172867 2.501307 2.453702 1.103587 28 C 3.919382 2.629881 3.557982 2.937884 1.561999 29 H 4.849542 3.237844 4.145418 3.208183 2.207693 30 H 4.422005 3.468228 4.272952 3.958288 2.189530 26 27 28 29 30 26 H 0.000000 27 H 1.773622 0.000000 28 C 2.175779 2.187638 0.000000 29 H 3.000770 2.341693 1.103860 0.000000 30 H 2.295166 2.761997 1.105430 1.767067 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276942 0.6698910 0.5980449 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6603104548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000315 0.000046 -0.000230 Rot= 1.000000 -0.000065 -0.000041 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888871495569E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.67D-03 Max=9.12D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.56D-03 Max=3.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.19D-04 Max=6.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.68D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.85D-05 Max=2.36D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.94D-06 Max=6.14D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.00D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.87D-07 Max=2.34D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.83D-08 Max=3.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=5.03D-08 NDo= 93 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 -0.012924254 -0.002964905 0.000793399 2 6 0.007414136 -0.003870017 -0.000672976 3 6 0.001883500 0.004040266 -0.000536596 4 6 -0.001262049 0.003084158 0.001668834 5 1 -0.002035123 -0.000634290 -0.000298653 6 1 -0.001051231 0.001252006 -0.000831514 7 6 0.004405167 -0.001321668 0.000645079 8 1 0.000471745 0.000028732 -0.000076099 9 1 0.000090223 -0.000101067 0.000133474 10 6 0.001531047 -0.000439368 -0.000701801 11 1 0.000120695 -0.000130900 -0.000170639 12 1 0.000033559 0.000041710 0.000018256 13 6 0.000042188 -0.000413230 -0.000566618 14 1 -0.000025424 -0.000072186 -0.000027353 15 1 -0.000032568 -0.000064728 -0.000027931 16 6 -0.000706162 0.001356735 -0.000925082 17 1 -0.000163332 0.000189807 0.000045157 18 1 -0.000067228 0.000072500 -0.000043779 19 6 0.000492181 -0.000137380 0.001423272 20 1 -0.000077369 -0.000095736 0.000019992 21 1 0.000213268 0.000066593 0.000103279 22 6 0.000452439 -0.000515154 -0.000112494 23 1 0.000110510 -0.000080017 -0.000007894 24 1 0.000002982 -0.000074268 -0.000034054 25 6 -0.000010196 0.000146779 -0.000175484 26 1 0.000007348 0.000050059 -0.000021160 27 1 -0.000023188 0.000020944 0.000037768 28 6 0.000679766 0.000618389 0.000274672 29 1 0.000187855 0.000152113 -0.000186474 30 1 0.000239514 -0.000205875 0.000253418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012924254 RMS 0.001890660 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 = 0.000000477 at pt 47 Maximum DWI gradient std dev = 0.011949262 at pt 12 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 0.52614 # 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 1.141011 -1.008209 -0.862334 2 6 0 -1.049130 -0.769284 -0.965903 3 6 0 -0.500414 0.484421 -0.560062 4 6 0 0.850942 0.413976 -0.796790 5 1 0 1.685319 -1.425498 -1.697373 6 1 0 -0.873449 -1.188508 -1.951573 7 6 0 -2.287405 -1.283413 -0.279199 8 1 0 -3.094165 -1.403315 -1.033032 9 1 0 -2.097064 -2.299578 0.120564 10 6 0 -2.784503 -0.365316 0.854172 11 1 0 -3.821018 -0.632781 1.127704 12 1 0 -2.170051 -0.532366 1.759815 13 6 0 -2.709475 1.114617 0.451167 14 1 0 -3.140076 1.749319 1.246503 15 1 0 -3.327546 1.285252 -0.451214 16 6 0 -1.258486 1.538852 0.171112 17 1 0 -1.241297 2.484213 -0.407179 18 1 0 -0.739014 1.758875 1.127731 19 6 0 1.993261 1.328477 -0.584148 20 1 0 2.530781 1.557131 -1.522778 21 1 0 1.656588 2.297053 -0.172035 22 6 0 2.941538 0.597259 0.413082 23 1 0 3.416600 1.342197 1.074917 24 1 0 3.756211 0.119919 -0.162470 25 6 0 2.252207 -0.481028 1.285312 26 1 0 1.562271 0.025895 1.986326 27 1 0 3.017747 -0.983773 1.901285 28 6 0 1.439723 -1.558216 0.500675 29 1 0 2.010761 -2.500200 0.428979 30 1 0 0.518918 -1.798330 1.064060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.205568 0.000000 3 C 2.239104 1.427435 0.000000 4 C 1.452944 2.244767 1.373741 0.000000 5 H 1.080598 2.905663 3.117482 2.211538 0.000000 6 H 2.297172 1.085430 2.207747 2.622023 2.582263 7 C 3.488527 1.506392 2.529320 3.605309 4.220657 8 H 4.256990 2.142118 3.242652 4.349968 4.825486 9 H 3.621996 2.149506 3.280730 4.110432 4.286646 10 C 4.332362 2.547034 2.817654 4.068099 5.254872 11 H 5.359377 3.476375 3.888843 5.160095 6.239328 12 H 4.250321 2.956710 3.033706 4.069176 5.254875 13 C 4.588891 2.883387 2.509917 3.837299 5.512044 14 H 5.511703 3.950970 3.439689 4.678292 6.483079 15 H 5.039542 3.110820 2.940383 4.282324 5.833515 16 C 3.648715 2.581497 1.490341 2.579121 4.576527 17 H 4.252008 3.306712 2.138095 2.969031 5.051290 18 H 3.892507 3.297130 2.128335 2.835576 4.898861 19 C 2.502763 3.715170 2.632761 1.478656 2.986382 20 H 2.991424 4.305587 3.356438 2.157712 3.105055 21 H 3.415712 4.165760 2.844091 2.141346 4.023042 22 C 2.728756 4.437845 3.578655 2.422390 3.181768 23 H 3.802059 5.344721 4.330350 3.308698 4.282879 24 H 2.932874 4.952523 4.290664 2.988213 3.005467 25 C 2.474886 4.006231 3.451726 2.664531 3.179590 26 H 3.059689 4.020868 3.308928 2.898677 3.961227 27 H 3.340708 4.980589 4.537762 3.732072 3.862748 28 C 1.499844 2.994604 3.010259 2.433027 2.215704 29 H 2.156384 3.782155 4.023948 3.367508 2.404635 30 H 2.173082 2.763776 2.981234 2.909863 3.020763 6 7 8 9 10 6 H 0.000000 7 C 2.192057 0.000000 8 H 2.412765 1.110631 0.000000 9 H 2.650559 1.108436 1.768695 0.000000 10 C 3.493133 1.540954 2.175976 2.179936 0.000000 11 H 4.298713 2.180519 2.406412 2.600876 1.104862 12 H 3.985737 2.176102 3.067985 2.411536 1.107089 13 C 3.801123 2.542072 2.948019 3.484405 1.535658 14 H 4.898583 3.500326 3.890693 4.330032 2.179917 15 H 3.793831 2.776603 2.760683 3.833017 2.173317 16 C 3.477433 3.037538 3.670971 3.929289 2.534000 17 H 4.001168 3.912254 4.351745 4.888303 3.477400 18 H 4.264652 3.692220 4.496119 4.396559 2.961596 19 C 4.052542 5.023851 5.791899 5.512728 5.269225 20 H 4.394449 5.729756 6.375273 6.244336 6.131716 21 H 4.660148 5.327880 6.083066 5.941761 5.278693 22 C 4.830598 5.599824 6.520985 5.819341 5.823113 23 H 5.828261 6.423639 7.373693 6.676361 6.435682 24 H 5.132896 6.205503 7.071475 6.339945 6.637013 25 C 4.554962 4.868223 5.899917 4.855916 5.056453 26 H 4.786915 4.654772 5.730755 4.720130 4.508798 27 H 5.479767 5.743600 6.792769 5.573473 5.928325 28 C 3.391308 3.817749 4.788778 3.633588 4.403641 29 H 3.963109 4.522866 5.422259 4.124269 5.266220 30 H 3.377072 3.153559 4.196213 2.825738 3.606961 11 12 13 14 15 11 H 0.000000 12 H 1.770689 0.000000 13 C 2.178677 2.171657 0.000000 14 H 2.480362 2.531902 1.104909 0.000000 15 H 2.532854 3.087423 1.106986 1.769957 0.000000 16 C 3.492510 2.764937 1.537457 2.177417 2.175456 17 H 4.327410 3.828603 2.183597 2.622993 2.406632 18 H 3.901124 2.774380 2.180716 2.404017 3.068857 19 C 6.370464 5.127385 4.820098 5.466219 5.322643 20 H 7.222612 6.102396 5.617167 6.313832 5.961724 21 H 6.346449 5.136226 4.566075 5.031923 5.093453 22 C 6.910560 5.405375 5.674774 6.245628 6.365669 23 H 7.502428 5.932431 6.161952 6.571544 6.914898 24 H 7.723050 6.264282 6.570469 7.224882 7.184774 25 C 6.077164 4.447938 5.278273 5.835467 6.104826 26 H 5.490982 3.780634 4.667959 5.062569 5.606950 27 H 6.891323 5.209322 6.269543 6.768850 7.137610 28 C 5.378195 3.958317 4.935822 5.698299 5.631896 29 H 6.163206 4.808605 5.945421 6.727398 6.603174 30 H 4.494174 3.052424 4.391289 5.099739 5.157501 16 17 18 19 20 16 C 0.000000 17 H 1.108342 0.000000 18 H 1.110577 1.770410 0.000000 19 C 3.344927 3.439392 3.252860 0.000000 20 H 4.150680 4.041363 4.213960 1.105548 0.000000 21 H 3.031547 2.913427 2.778117 1.105135 1.770933 22 C 4.311073 4.661495 3.925116 1.558325 2.199461 23 H 4.765707 5.019643 4.176786 2.185995 2.752978 24 H 5.222244 5.533973 4.955587 2.178627 2.327594 25 C 4.200753 4.884849 3.740241 2.614621 3.480957 26 H 3.679771 4.430822 3.006047 2.913727 3.949241 27 H 5.257691 5.957801 4.715269 3.545906 4.291566 28 C 4.120774 4.934906 4.017859 3.133088 3.871712 29 H 5.202732 6.009943 5.117543 3.960493 4.532297 30 H 3.885010 4.858300 3.773613 3.829778 4.690250 21 22 23 24 25 21 H 0.000000 22 C 2.209697 0.000000 23 H 2.358873 1.103921 0.000000 24 H 3.024635 1.105805 1.772124 0.000000 25 C 3.193173 1.548762 2.173528 2.172381 0.000000 26 H 3.134577 2.168854 2.449868 3.072382 1.106527 27 H 4.112813 2.172606 2.500421 2.454089 1.103734 28 C 3.919523 2.628534 3.556710 2.936327 1.560807 29 H 4.847710 3.234324 4.142177 3.203347 2.206504 30 H 4.426554 3.468674 4.273124 3.957792 2.188270 26 27 28 29 30 26 H 0.000000 27 H 1.773435 0.000000 28 C 2.175220 2.186745 0.000000 29 H 3.001271 2.341209 1.103884 0.000000 30 H 2.294985 2.758368 1.105866 1.766789 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7257933 0.6709894 0.5986494 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6961530708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000318 0.000057 -0.000217 Rot= 1.000000 -0.000066 -0.000040 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876645405569E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.58D-03 Max=8.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.50D-03 Max=3.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=6.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.92D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.71D-07 Max=1.88D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.76D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.59D-08 Max=2.94D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=4.80D-08 NDo= 93 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 -0.017775502 -0.003916022 0.001159141 2 6 0.010348761 -0.005303029 -0.000782002 3 6 0.002394564 0.005492895 -0.000740068 4 6 -0.001579611 0.004079666 0.002189821 5 1 -0.002726856 -0.000843598 -0.000386733 6 1 -0.001424375 0.001681368 -0.001133040 7 6 0.005971961 -0.001794624 0.000866649 8 1 0.000644600 0.000051725 -0.000109523 9 1 0.000111419 -0.000139421 0.000179326 10 6 0.002073010 -0.000586186 -0.000962426 11 1 0.000162787 -0.000176027 -0.000232499 12 1 0.000044461 0.000055624 0.000024351 13 6 0.000056798 -0.000546894 -0.000756844 14 1 -0.000033210 -0.000096855 -0.000035347 15 1 -0.000044852 -0.000086112 -0.000036459 16 6 -0.000967897 0.001866632 -0.001262032 17 1 -0.000223368 0.000262772 0.000064534 18 1 -0.000088729 0.000096023 -0.000059687 19 6 0.000678473 -0.000178363 0.001911533 20 1 -0.000100044 -0.000122202 0.000028976 21 1 0.000281239 0.000088138 0.000139395 22 6 0.000614722 -0.000674785 -0.000131586 23 1 0.000146762 -0.000106091 -0.000007273 24 1 0.000006484 -0.000096276 -0.000043333 25 6 -0.000028857 0.000186448 -0.000271171 26 1 0.000006902 0.000063313 -0.000031242 27 1 -0.000033438 0.000026208 0.000048012 28 6 0.000902478 0.000793887 0.000295687 29 1 0.000257293 0.000206033 -0.000265313 30 1 0.000324026 -0.000284248 0.000339155 ------------------------------------------------------------------- Cartesian Forces: Max 0.017775502 RMS 0.002589455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 17 Maximum DWI gradient std dev = 0.008196485 at pt 12 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.70152 # 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 1.123859 -1.011927 -0.861162 2 6 0 -1.039125 -0.774343 -0.966463 3 6 0 -0.498106 0.489706 -0.560778 4 6 0 0.849400 0.417879 -0.794708 5 1 0 1.654576 -1.435247 -1.702081 6 1 0 -0.889348 -1.170147 -1.966242 7 6 0 -2.281669 -1.285130 -0.278362 8 1 0 -3.086791 -1.402672 -1.034354 9 1 0 -2.095816 -2.301223 0.122620 10 6 0 -2.782511 -0.365878 0.853241 11 1 0 -3.819169 -0.634792 1.125043 12 1 0 -2.169538 -0.531738 1.760098 13 6 0 -2.709425 1.114098 0.450446 14 1 0 -3.140459 1.748215 1.246110 15 1 0 -3.328064 1.284274 -0.451626 16 6 0 -1.259427 1.540658 0.169903 17 1 0 -1.243853 2.487251 -0.406437 18 1 0 -0.740011 1.759970 1.127045 19 6 0 1.993925 1.328308 -0.582329 20 1 0 2.529686 1.555793 -1.522441 21 1 0 1.659734 2.298040 -0.170449 22 6 0 2.942131 0.596620 0.412964 23 1 0 3.418264 1.340995 1.074852 24 1 0 3.756296 0.118840 -0.162948 25 6 0 2.252170 -0.480857 1.285034 26 1 0 1.562332 0.026591 1.985948 27 1 0 3.017346 -0.983491 1.901811 28 6 0 1.440568 -1.557470 0.500934 29 1 0 2.013735 -2.497893 0.425845 30 1 0 0.522563 -1.801643 1.067972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178540 0.000000 3 C 2.230673 1.433563 0.000000 4 C 1.457426 2.239960 1.369545 0.000000 5 H 1.080743 2.869487 3.105166 2.214884 0.000000 6 H 2.302008 1.085657 2.209867 2.630127 2.571305 7 C 3.465821 1.509404 2.531975 3.601451 4.188501 8 H 4.232287 2.142975 3.241398 4.343436 4.788265 9 H 3.605054 2.152686 3.287703 4.112092 4.259682 10 C 4.314659 2.552951 2.819571 4.064577 5.230771 11 H 5.340484 3.481741 3.890495 5.156462 6.212508 12 H 4.236514 2.961558 3.037022 4.067283 5.237067 13 C 4.575408 2.892014 2.510452 3.834105 5.493363 14 H 5.499398 3.959088 3.439581 4.674794 6.466732 15 H 5.025921 3.121251 2.941414 4.280135 5.812585 16 C 3.641269 2.588260 1.489297 2.576481 4.566371 17 H 4.249363 3.315651 2.137790 2.968966 5.046343 18 H 3.887209 3.300756 2.126226 2.832061 4.893610 19 C 2.512262 3.710538 2.629436 1.477810 3.001039 20 H 3.001137 4.298262 3.350949 2.155876 3.121603 21 H 3.423467 4.166175 2.842305 2.140407 4.035264 22 C 2.741702 4.430887 3.576986 2.422796 3.203076 23 H 3.814274 5.339470 4.328733 3.308543 4.304587 24 H 2.948875 4.943630 4.289026 2.989748 3.033372 25 C 2.482192 3.998499 3.451526 2.664736 3.192308 26 H 3.062159 4.015696 3.308428 2.897142 3.968254 27 H 3.349645 4.972494 4.537957 3.732967 3.879338 28 C 1.501075 2.985870 3.012742 2.435194 2.216758 29 H 2.157859 3.772147 4.025980 3.368553 2.405469 30 H 2.169508 2.762813 2.990797 2.915935 3.014779 6 7 8 9 10 6 H 0.000000 7 C 2.191054 0.000000 8 H 2.398173 1.110658 0.000000 9 H 2.664252 1.108049 1.768619 0.000000 10 C 3.490043 1.541555 2.174982 2.179660 0.000000 11 H 4.292610 2.180915 2.406037 2.598421 1.104922 12 H 3.991499 2.176119 3.067384 2.412022 1.107084 13 C 3.790888 2.543704 2.946383 3.485456 1.535550 14 H 4.889125 3.501816 3.889921 4.330295 2.179876 15 H 3.776981 2.779712 2.759976 3.834578 2.173317 16 C 3.471101 3.038256 3.667790 3.932153 2.534090 17 H 3.991896 3.914629 4.349966 4.892364 3.477729 18 H 4.263369 3.691140 4.492363 4.397768 2.960744 19 C 4.058418 5.020275 5.785866 5.513295 5.267396 20 H 4.395168 5.724309 6.366754 6.243241 6.128304 21 H 4.663798 5.327796 6.080386 5.945019 5.279956 22 C 4.843792 5.595266 6.514583 5.819166 5.821663 23 H 5.840344 6.420044 7.368324 6.676644 6.435226 24 H 5.147366 6.200120 7.064148 6.339201 6.635027 25 C 4.573298 4.862793 5.893539 4.854885 5.054470 26 H 4.802367 4.650168 5.725327 4.719402 4.507185 27 H 5.500812 5.737918 6.786550 5.571926 5.926153 28 C 3.415477 3.812679 4.783100 3.633496 4.402090 29 H 3.989095 4.518540 5.417292 4.125413 5.266130 30 H 3.405691 3.153271 4.195996 2.828281 3.609853 11 12 13 14 15 11 H 0.000000 12 H 1.770649 0.000000 13 C 2.178355 2.171507 0.000000 14 H 2.480731 2.530821 1.104978 0.000000 15 H 2.531775 3.087362 1.106981 1.769955 0.000000 16 C 3.492442 2.766197 1.537254 2.177058 2.175153 17 H 4.327220 3.829499 2.183505 2.621869 2.406893 18 H 3.900783 2.774208 2.180258 2.403427 3.068633 19 C 6.368747 5.126515 4.820167 5.466389 5.323776 20 H 7.219127 6.100455 5.615662 6.312879 5.961007 21 H 6.348085 5.137896 4.569110 5.034957 5.097539 22 C 6.909313 5.405286 5.675321 6.246455 6.366768 23 H 7.502446 5.932977 6.163597 6.573583 6.917102 24 H 7.721047 6.263934 6.570566 7.225340 7.185384 25 C 6.075397 4.447446 5.278053 5.835299 6.104972 26 H 5.489913 3.780158 4.667799 5.062370 5.607095 27 H 6.889333 5.208448 6.269151 6.768362 7.137623 28 C 5.376400 3.958596 4.935814 5.698126 5.632293 29 H 6.163018 4.811005 5.946034 6.728148 6.603754 30 H 4.496158 3.055995 4.396433 5.104013 5.163273 16 17 18 19 20 16 C 0.000000 17 H 1.108354 0.000000 18 H 1.110860 1.770412 0.000000 19 C 3.345929 3.443442 3.253106 0.000000 20 H 4.149896 4.043844 4.213358 1.105712 0.000000 21 H 3.034957 2.919299 2.780608 1.105310 1.770771 22 C 4.313163 4.665658 3.927017 1.557264 2.199072 23 H 4.768604 5.024286 4.179655 2.185212 2.753478 24 H 5.223967 5.538064 4.957234 2.178221 2.327579 25 C 4.202541 4.888038 3.741579 2.612817 3.479493 26 H 3.681405 4.433174 3.007176 2.911492 3.947534 27 H 5.259432 5.960862 4.716416 3.544398 4.290836 28 C 4.122856 4.938542 4.018998 3.131673 3.869448 29 H 5.204708 6.013005 5.119003 3.956844 4.527072 30 H 3.892684 4.867105 3.779242 3.832100 4.691605 21 22 23 24 25 21 H 0.000000 22 C 2.209014 0.000000 23 H 2.357782 1.104035 0.000000 24 H 3.023995 1.105809 1.772027 0.000000 25 C 3.192441 1.548389 2.173269 2.172254 0.000000 26 H 3.133531 2.168653 2.449946 3.072417 1.106644 27 H 4.111669 2.172343 2.499567 2.454468 1.103879 28 C 3.919661 2.627267 3.555526 2.934852 1.559681 29 H 4.845807 3.230803 4.138958 3.198513 2.205332 30 H 4.431054 3.469151 4.273325 3.957329 2.187037 26 27 28 29 30 26 H 0.000000 27 H 1.773249 0.000000 28 C 2.174705 2.185895 0.000000 29 H 3.001784 2.340752 1.103882 0.000000 30 H 2.294830 2.754742 1.106293 1.766546 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239443 0.6720896 0.5992471 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7343003344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000316 0.000064 -0.000203 Rot= 1.000000 -0.000066 -0.000040 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.860715026060E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.55D-03 Max=7.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=3.14D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.14D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.96D-05 Max=1.58D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.79D-05 Max=2.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.79D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.14D-07 Max=1.71D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=1.62D-07 Max=1.61D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=4.43D-08 NDo= 93 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 -0.022548664 -0.004729388 0.001557644 2 6 0.013290199 -0.006622048 -0.000842942 3 6 0.002728884 0.006863398 -0.000925838 4 6 -0.001769015 0.004922795 0.002635849 5 1 -0.003369386 -0.001024765 -0.000442694 6 1 -0.001764415 0.002082743 -0.001358196 7 6 0.007508945 -0.002250678 0.001069007 8 1 0.000816015 0.000074526 -0.000142755 9 1 0.000137693 -0.000174876 0.000221102 10 6 0.002614960 -0.000734365 -0.001225987 11 1 0.000205221 -0.000221201 -0.000294418 12 1 0.000055475 0.000068901 0.000029634 13 6 0.000063849 -0.000675268 -0.000940780 14 1 -0.000041927 -0.000121815 -0.000042695 15 1 -0.000057510 -0.000107290 -0.000044676 16 6 -0.001234466 0.002378600 -0.001584169 17 1 -0.000282465 0.000334005 0.000082613 18 1 -0.000109295 0.000120301 -0.000075581 19 6 0.000871589 -0.000218465 0.002354457 20 1 -0.000116575 -0.000143122 0.000039040 21 1 0.000342114 0.000105766 0.000173042 22 6 0.000781283 -0.000828341 -0.000142277 23 1 0.000181681 -0.000131169 -0.000005903 24 1 0.000010860 -0.000117241 -0.000051825 25 6 -0.000060583 0.000218341 -0.000388425 26 1 0.000004940 0.000074592 -0.000043037 27 1 -0.000045698 0.000028617 0.000055245 28 6 0.001054122 0.000931134 0.000265838 29 1 0.000324367 0.000261658 -0.000353914 30 1 0.000407801 -0.000365343 0.000422643 ------------------------------------------------------------------- Cartesian Forces: Max 0.022548664 RMS 0.003267286 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 = 0.000000749 at pt 18 Maximum DWI gradient std dev = 0.006190219 at pt 16 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.87689 # 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 1.106515 -1.015488 -0.859914 2 6 0 -1.028881 -0.779362 -0.966956 3 6 0 -0.496050 0.494961 -0.561486 4 6 0 0.848055 0.421605 -0.792719 5 1 0 1.624246 -1.444592 -1.706221 6 1 0 -0.905075 -1.151846 -1.979668 7 6 0 -2.275906 -1.286848 -0.277543 8 1 0 -3.079328 -1.401967 -1.035708 9 1 0 -2.094536 -2.302844 0.124629 10 6 0 -2.780498 -0.366443 0.852293 11 1 0 -3.817297 -0.636818 1.122346 12 1 0 -2.169024 -0.531114 1.760370 13 6 0 -2.709382 1.113585 0.449728 14 1 0 -3.140851 1.747098 1.245728 15 1 0 -3.328596 1.283296 -0.452031 16 6 0 -1.260385 1.542494 0.168694 17 1 0 -1.246433 2.490319 -0.405688 18 1 0 -0.740997 1.761075 1.126349 19 6 0 1.994605 1.328140 -0.580548 20 1 0 2.528678 1.554543 -1.522076 21 1 0 1.662788 2.298975 -0.168882 22 6 0 2.942735 0.595990 0.412862 23 1 0 3.419914 1.339805 1.074812 24 1 0 3.756406 0.117783 -0.163409 25 6 0 2.252112 -0.480698 1.284716 26 1 0 1.562360 0.027250 1.985534 27 1 0 3.016906 -0.983255 1.902287 28 6 0 1.441335 -1.556776 0.501108 29 1 0 2.016717 -2.495529 0.422494 30 1 0 0.526242 -1.805046 1.071864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151077 0.000000 3 C 2.222326 1.439519 0.000000 4 C 1.461696 2.235077 1.365822 0.000000 5 H 1.080930 2.833394 3.093208 2.218028 0.000000 6 H 2.306282 1.086121 2.211451 2.637814 2.560847 7 C 3.442900 1.512581 2.534433 3.597687 4.156583 8 H 4.207322 2.143991 3.239838 4.336911 4.751317 9 H 3.587943 2.155962 3.294483 4.113756 4.232959 10 C 4.296718 2.558970 2.821256 4.061216 5.206742 11 H 5.321341 3.487229 3.891901 5.152984 6.185764 12 H 4.222519 2.966456 3.040178 4.065551 5.219252 13 C 4.561708 2.900745 2.510793 3.831170 5.474734 14 H 5.486869 3.967290 3.439308 4.671570 6.450352 15 H 5.012085 3.131836 2.942239 4.278200 5.791806 16 C 3.633666 2.595055 1.488185 2.574146 4.556214 17 H 4.246571 3.324630 2.137475 2.969216 5.041399 18 H 3.881733 3.304335 2.124107 2.828796 4.888162 19 C 2.521774 3.705718 2.626388 1.476956 3.015352 20 H 3.010991 4.290862 3.345807 2.154067 3.137948 21 H 3.431127 4.166313 2.840632 2.139505 4.047121 22 C 2.754728 4.423712 3.575585 2.423122 3.223802 23 H 3.826537 5.333991 4.327355 3.308356 4.325671 24 H 2.965020 4.934524 4.287670 2.991128 3.060620 25 C 2.489544 3.990506 3.451487 2.664820 3.204530 26 H 3.064583 4.010281 3.308038 2.895590 3.974821 27 H 3.358628 4.964123 4.538299 3.733712 3.895339 28 C 1.502490 2.976835 3.015326 2.437204 2.217734 29 H 2.159527 3.761844 4.028057 3.369301 2.406228 30 H 2.166075 2.761743 3.000491 2.922022 3.008869 6 7 8 9 10 6 H 0.000000 7 C 2.189665 0.000000 8 H 2.383485 1.110655 0.000000 9 H 2.677252 1.107648 1.768552 0.000000 10 C 3.486269 1.542170 2.173973 2.179378 0.000000 11 H 4.285882 2.181311 2.405670 2.595956 1.104982 12 H 3.996343 2.176154 3.066772 2.412514 1.107078 13 C 3.780167 2.545369 2.944721 3.486503 1.535447 14 H 4.879114 3.503329 3.889132 4.330551 2.179840 15 H 3.759927 2.782848 2.759249 3.836123 2.173318 16 C 3.464271 3.039011 3.664559 3.935018 2.534184 17 H 3.982374 3.917043 4.348140 4.896419 3.478068 18 H 4.261382 3.690081 4.488555 4.398971 2.959900 19 C 4.063990 5.016696 5.779746 5.513836 5.265573 20 H 4.395974 5.718950 6.358242 6.242209 6.124962 21 H 4.667016 5.327593 6.077502 5.948140 5.281102 22 C 4.856416 5.590702 6.508106 5.818970 5.820204 23 H 5.851811 6.416426 7.362863 6.676892 6.434742 24 H 5.161410 6.194740 7.056756 6.338448 6.633041 25 C 4.590694 4.857311 5.887050 4.853798 5.052446 26 H 4.816776 4.645499 5.719776 4.718600 4.505513 27 H 5.520863 5.732162 6.780207 5.570298 5.923921 28 C 3.438583 3.807497 4.777255 3.633281 4.400465 29 H 4.014067 4.514153 5.412201 4.126530 5.266024 30 H 3.433247 3.153008 4.195768 2.830818 3.612800 11 12 13 14 15 11 H 0.000000 12 H 1.770608 0.000000 13 C 2.178027 2.171360 0.000000 14 H 2.481101 2.529734 1.105044 0.000000 15 H 2.530678 3.087298 1.106977 1.769957 0.000000 16 C 3.492371 2.767473 1.537054 2.176699 2.174852 17 H 4.327034 3.830410 2.183427 2.620758 2.407168 18 H 3.900453 2.774054 2.179817 2.402862 3.068424 19 C 6.367034 5.125674 4.820269 5.466600 5.324942 20 H 7.215707 6.098592 5.614243 6.312002 5.960388 21 H 6.349606 5.139475 4.572056 5.037920 5.101539 22 C 6.908055 5.405204 5.675887 6.247298 6.367891 23 H 7.502434 5.933511 6.165238 6.575616 6.919308 24 H 7.719040 6.263602 6.570690 7.225821 7.186027 25 C 6.073588 4.446935 5.277818 5.835122 6.105102 26 H 5.488788 3.779643 4.667612 5.062153 5.607213 27 H 6.887282 5.207537 6.268735 6.767855 7.137609 28 C 5.374520 3.958840 4.935779 5.697936 5.632648 29 H 6.162818 4.813447 5.946634 6.728901 6.604293 30 H 4.498182 3.059641 4.401673 5.108379 5.169129 16 17 18 19 20 16 C 0.000000 17 H 1.108369 0.000000 18 H 1.111146 1.770424 0.000000 19 C 3.346980 3.447544 3.253375 0.000000 20 H 4.149198 4.046413 4.212788 1.105879 0.000000 21 H 3.038283 2.925108 2.783010 1.105483 1.770615 22 C 4.315288 4.669865 3.928915 1.556232 2.198694 23 H 4.771512 5.028951 4.182499 2.184457 2.753950 24 H 5.225733 5.542203 4.958883 2.177822 2.327568 25 C 4.204337 4.891239 3.742904 2.611018 3.478043 26 H 3.683038 4.435535 3.008289 2.909283 3.945849 27 H 5.261176 5.963935 4.717548 3.542896 4.290111 28 C 4.124957 4.942201 4.020154 3.130308 3.867286 29 H 5.206673 6.016038 5.120457 3.953103 4.521785 30 H 3.900485 4.876033 3.784982 3.834503 4.693092 21 22 23 24 25 21 H 0.000000 22 C 2.208359 0.000000 23 H 2.356750 1.104146 0.000000 24 H 3.023386 1.105816 1.771935 0.000000 25 C 3.191682 1.548014 2.173029 2.172130 0.000000 26 H 3.132464 2.168455 2.450045 3.072456 1.106758 27 H 4.110524 2.172073 2.498748 2.454841 1.104023 28 C 3.919789 2.626098 3.554447 2.933477 1.558636 29 H 4.843786 3.227242 4.135730 3.193618 2.204173 30 H 4.435558 3.469682 4.273574 3.956909 2.185825 26 27 28 29 30 26 H 0.000000 27 H 1.773063 0.000000 28 C 2.174237 2.185098 0.000000 29 H 3.002323 2.340328 1.103858 0.000000 30 H 2.294699 2.751063 1.106704 1.766342 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7221648 0.6731974 0.5998425 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7759762219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000309 0.000068 -0.000188 Rot= 1.000000 -0.000066 -0.000040 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.841318950088E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.54D-03 Max=7.22D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=6.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.79D-05 Max=1.59D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.71D-05 Max=2.47D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.46D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.47D-07 Max=1.52D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.03D-08 Max=2.38D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=3.98D-08 NDo= 93 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 -0.027064836 -0.005368372 0.001975775 2 6 0.016098108 -0.007724661 -0.000839884 3 6 0.002868535 0.008081590 -0.001086454 4 6 -0.001829990 0.005577239 0.002991892 5 1 -0.003933881 -0.001170819 -0.000465046 6 1 -0.002039768 0.002426318 -0.001492289 7 6 0.008985189 -0.002670856 0.001244243 8 1 0.000981692 0.000093771 -0.000174447 9 1 0.000173015 -0.000205933 0.000256932 10 6 0.003149937 -0.000884446 -0.001487818 11 1 0.000247595 -0.000266155 -0.000355239 12 1 0.000066832 0.000081312 0.000033923 13 6 0.000060777 -0.000797598 -0.001116205 14 1 -0.000052093 -0.000147093 -0.000049383 15 1 -0.000070403 -0.000128168 -0.000052601 16 6 -0.001501682 0.002879077 -0.001876578 17 1 -0.000338869 0.000400434 0.000097644 18 1 -0.000129226 0.000146269 -0.000090861 19 6 0.001067772 -0.000260013 0.002729946 20 1 -0.000125301 -0.000157818 0.000049939 21 1 0.000393903 0.000118293 0.000203227 22 6 0.000949795 -0.000976496 -0.000146027 23 1 0.000214696 -0.000155012 -0.000004128 24 1 0.000015812 -0.000137357 -0.000059645 25 6 -0.000107395 0.000241043 -0.000527597 26 1 0.000001460 0.000083887 -0.000056643 27 1 -0.000060308 0.000027346 0.000058764 28 6 0.001102275 0.001024315 0.000186776 29 1 0.000386760 0.000318616 -0.000453118 30 1 0.000489596 -0.000448715 0.000504902 ------------------------------------------------------------------- Cartesian Forces: Max 0.027064836 RMS 0.003897288 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 = 0.000001005 at pt 18 Maximum DWI gradient std dev = 0.004903735 at pt 16 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.05227 # 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 1.088953 -1.018885 -0.858585 2 6 0 -1.018418 -0.784279 -0.967366 3 6 0 -0.494258 0.500171 -0.562182 4 6 0 0.846901 0.425148 -0.790820 5 1 0 1.594357 -1.453539 -1.709793 6 1 0 -0.920374 -1.133796 -1.991761 7 6 0 -2.270072 -1.288569 -0.276741 8 1 0 -3.071736 -1.401241 -1.037091 9 1 0 -2.093139 -2.304439 0.126592 10 6 0 -2.778444 -0.367021 0.851319 11 1 0 -3.815380 -0.638886 1.119591 12 1 0 -2.168498 -0.530491 1.760630 13 6 0 -2.709350 1.113070 0.449006 14 1 0 -3.141268 1.745954 1.245353 15 1 0 -3.329148 1.282305 -0.452436 16 6 0 -1.261371 1.544372 0.167486 17 1 0 -1.249048 2.493415 -0.404950 18 1 0 -0.741987 1.762221 1.125643 19 6 0 1.995310 1.327969 -0.578809 20 1 0 2.527773 1.553382 -1.521681 21 1 0 1.665760 2.299851 -0.167329 22 6 0 2.943358 0.595359 0.412774 23 1 0 3.421565 1.338613 1.074790 24 1 0 3.756538 0.116730 -0.163860 25 6 0 2.252029 -0.480551 1.284352 26 1 0 1.562354 0.027878 1.985073 27 1 0 3.016412 -0.983076 1.902709 28 6 0 1.441990 -1.556136 0.501195 29 1 0 2.019714 -2.493080 0.418861 30 1 0 0.529988 -1.808584 1.075801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123179 0.000000 3 C 2.214034 1.445244 0.000000 4 C 1.465747 2.230090 1.362576 0.000000 5 H 1.081162 2.797445 3.081607 2.220960 0.000000 6 H 2.309694 1.086811 2.212491 2.644963 2.550610 7 C 3.419696 1.515886 2.536648 3.593971 4.124883 8 H 4.182033 2.145138 3.237947 4.330366 4.714625 9 H 3.570564 2.159318 3.301010 4.115353 4.206419 10 C 4.278488 2.565037 2.822679 4.057990 5.182779 11 H 5.301893 3.492782 3.893028 5.149632 6.159085 12 H 4.208302 2.971373 3.043157 4.063961 5.201435 13 C 4.547761 2.909518 2.510932 3.828489 5.456169 14 H 5.474090 3.975512 3.438869 4.668621 6.433955 15 H 4.998004 3.142514 2.942852 4.276518 5.771194 16 C 3.625897 2.601833 1.487021 2.572124 4.546078 17 H 4.243617 3.333584 2.137160 2.969786 5.036468 18 H 3.876087 3.307834 2.122002 2.825803 4.882551 19 C 2.531301 3.700693 2.623637 1.476102 3.029303 20 H 3.021003 4.283386 3.341042 2.152301 3.154081 21 H 3.438684 4.166141 2.839090 2.138639 4.058599 22 C 2.767843 4.416317 3.574465 2.423373 3.243929 23 H 3.838855 5.328276 4.326237 3.308143 4.346113 24 H 2.981321 4.925205 4.286601 2.992354 3.087180 25 C 2.496943 3.982249 3.451607 2.664772 3.216231 26 H 3.066955 4.004608 3.307752 2.894007 3.980911 27 H 3.367658 4.955473 4.538779 3.734296 3.910722 28 C 1.504086 2.967498 3.017984 2.439041 2.218605 29 H 2.161349 3.751249 4.030143 3.369699 2.406811 30 H 2.162849 2.760669 3.010385 2.928185 3.003077 6 7 8 9 10 6 H 0.000000 7 C 2.187906 0.000000 8 H 2.368814 1.110626 0.000000 9 H 2.689461 1.107238 1.768496 0.000000 10 C 3.481877 1.542794 2.172953 2.179097 0.000000 11 H 4.278610 2.181699 2.405300 2.593498 1.105042 12 H 4.000278 2.176208 3.066152 2.413017 1.107070 13 C 3.769109 2.547065 2.943054 3.487554 1.535349 14 H 4.868699 3.504865 3.888344 4.330806 2.179809 15 H 3.742894 2.786019 2.758532 3.837672 2.173322 16 C 3.457052 3.039798 3.661293 3.937875 2.534278 17 H 3.972739 3.919481 4.346279 4.900452 3.478413 18 H 4.258748 3.689044 4.484712 4.400163 2.959068 19 C 4.069144 5.013083 5.773523 5.514290 5.263742 20 H 4.396774 5.713658 6.349735 6.241187 6.121685 21 H 4.669750 5.327241 6.074408 5.951066 5.282120 22 C 4.868283 5.586096 6.501529 5.818679 5.818721 23 H 5.862505 6.412757 7.357295 6.677040 6.434224 24 H 5.174798 6.189316 7.049262 6.337597 6.631033 25 C 4.606927 4.851732 5.880412 4.852572 5.050353 26 H 4.829972 4.640725 5.714075 4.717657 4.503762 27 H 5.539666 5.726277 6.773687 5.568492 5.921597 28 C 3.460342 3.802129 4.771168 3.632826 4.398710 29 H 4.037680 4.509653 5.406919 4.127537 5.265878 30 H 3.459599 3.152796 4.195552 2.833313 3.615829 11 12 13 14 15 11 H 0.000000 12 H 1.770565 0.000000 13 C 2.177691 2.171214 0.000000 14 H 2.481473 2.528634 1.105108 0.000000 15 H 2.529559 3.087232 1.106973 1.769960 0.000000 16 C 3.492290 2.768763 1.536854 2.176338 2.174554 17 H 4.326846 3.831336 2.183363 2.619675 2.407459 18 H 3.900141 2.773927 2.179392 2.402320 3.068233 19 C 6.365312 5.124856 4.820415 5.466874 5.326152 20 H 7.212348 6.096808 5.612926 6.311228 5.959890 21 H 6.351003 5.140953 4.574921 5.040832 5.105466 22 C 6.906772 5.405121 5.676481 6.248178 6.369051 23 H 7.502392 5.934031 6.166894 6.577674 6.921539 24 H 7.717004 6.263275 6.570845 7.226339 7.186708 25 C 6.071711 4.446391 5.277566 5.834937 6.105213 26 H 5.487592 3.779076 4.667397 5.061920 5.607301 27 H 6.885138 5.206565 6.268287 6.767329 7.137562 28 C 5.372496 3.959009 4.935687 5.697704 5.632931 29 H 6.162579 4.815934 5.947206 6.729653 6.604771 30 H 4.500259 3.063387 4.407067 5.112886 5.175135 16 17 18 19 20 16 C 0.000000 17 H 1.108385 0.000000 18 H 1.111433 1.770443 0.000000 19 C 3.348097 3.451716 3.253694 0.000000 20 H 4.148612 4.049090 4.212277 1.106046 0.000000 21 H 3.041536 2.930876 2.785331 1.105655 1.770467 22 C 4.317469 4.674137 3.930842 1.555233 2.198326 23 H 4.774455 5.033669 4.185355 2.183737 2.754388 24 H 5.227557 5.546408 4.960563 2.177431 2.327554 25 C 4.206148 4.894461 3.744241 2.609218 3.476599 26 H 3.684671 4.437913 3.009411 2.907091 3.944176 27 H 5.262929 5.967028 4.718692 3.541400 4.289386 28 C 4.127066 4.945872 4.021341 3.128999 3.865237 29 H 5.208620 6.019020 5.121925 3.949222 4.516379 30 H 3.908493 4.885160 3.790917 3.837039 4.694771 21 22 23 24 25 21 H 0.000000 22 C 2.207729 0.000000 23 H 2.355778 1.104253 0.000000 24 H 3.022810 1.105827 1.771852 0.000000 25 C 3.190881 1.547632 2.172806 2.172006 0.000000 26 H 3.131356 2.168255 2.450164 3.072499 1.106870 27 H 4.109370 2.171796 2.497966 2.455212 1.104164 28 C 3.919902 2.625043 3.553491 2.932219 1.557685 29 H 4.841599 3.223602 4.132468 3.188609 2.203025 30 H 4.440111 3.470288 4.273881 3.956541 2.184626 26 27 28 29 30 26 H 0.000000 27 H 1.772878 0.000000 28 C 2.173817 2.184364 0.000000 29 H 3.002903 2.339942 1.103815 0.000000 30 H 2.294591 2.747280 1.107091 1.766179 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7204693 0.6743182 0.6004395 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8222464425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000298 0.000069 -0.000173 Rot= 1.000000 -0.000064 -0.000039 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818818741588E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.53D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.95D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.44D-05 Max=1.55D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.62D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.43D-06 Max=5.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.74D-07 Max=1.36D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.32D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.84D-08 Max=2.33D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.52D-08 NDo= 93 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 -0.031189308 -0.005823993 0.002401689 2 6 0.018661070 -0.008553371 -0.000762536 3 6 0.002832059 0.009111147 -0.001217938 4 6 -0.001785990 0.006036893 0.003255259 5 1 -0.004401012 -0.001278910 -0.000455997 6 1 -0.002230275 0.002691384 -0.001535004 7 6 0.010377833 -0.003041678 0.001388836 8 1 0.001138295 0.000106874 -0.000203620 9 1 0.000219581 -0.000231809 0.000285942 10 6 0.003671942 -0.001036604 -0.001743679 11 1 0.000289546 -0.000310655 -0.000413952 12 1 0.000078734 0.000092690 0.000037129 13 6 0.000046276 -0.000913816 -0.001281704 14 1 -0.000064037 -0.000172671 -0.000055430 15 1 -0.000083365 -0.000148675 -0.000060277 16 6 -0.001765783 0.003357706 -0.002129797 17 1 -0.000391427 0.000459959 0.000108454 18 1 -0.000148838 0.000174547 -0.000105069 19 6 0.001262864 -0.000305867 0.003025827 20 1 -0.000125815 -0.000166389 0.000061144 21 1 0.000435713 0.000125148 0.000229381 22 6 0.001117531 -0.001119852 -0.000145141 23 1 0.000245341 -0.000177565 -0.000002204 24 1 0.000021143 -0.000156751 -0.000066829 25 6 -0.000171221 0.000252928 -0.000687577 26 1 -0.000003464 0.000091324 -0.000072015 27 1 -0.000077445 0.000021880 0.000058186 28 6 0.001029457 0.001073714 0.000063447 29 1 0.000442372 0.000376350 -0.000562557 30 1 0.000568223 -0.000533935 0.000586034 ------------------------------------------------------------------- Cartesian Forces: Max 0.031189308 RMS 0.004461531 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 = 0.000001143 at pt 28 Maximum DWI gradient std dev = 0.003985311 at pt 24 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.22765 # 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 1.071158 -1.022118 -0.857169 2 6 0 -1.007762 -0.789046 -0.967678 3 6 0 -0.492724 0.505330 -0.562866 4 6 0 0.845924 0.428509 -0.789006 5 1 0 1.564959 -1.462089 -1.712801 6 1 0 -0.935018 -1.116182 -2.002474 7 6 0 -2.264135 -1.290293 -0.275955 8 1 0 -3.063980 -1.400532 -1.038502 9 1 0 -2.091554 -2.306010 0.128508 10 6 0 -2.776332 -0.367620 0.850314 11 1 0 -3.813400 -0.641019 1.116761 12 1 0 -2.167950 -0.529865 1.760880 13 6 0 -2.709332 1.112548 0.448275 14 1 0 -3.141724 1.744766 1.244981 15 1 0 -3.329723 1.281288 -0.452847 16 6 0 -1.262392 1.546301 0.166280 17 1 0 -1.251709 2.496538 -0.404236 18 1 0 -0.742998 1.763434 1.124924 19 6 0 1.996042 1.327790 -0.577118 20 1 0 2.526985 1.552305 -1.521256 21 1 0 1.668653 2.300659 -0.165788 22 6 0 2.944004 0.594719 0.412695 23 1 0 3.423228 1.337406 1.074783 24 1 0 3.756690 0.115666 -0.164307 25 6 0 2.251915 -0.480415 1.283935 26 1 0 1.562313 0.028481 1.984558 27 1 0 3.015853 -0.982964 1.903069 28 6 0 1.442504 -1.555549 0.501195 29 1 0 2.022724 -2.490521 0.414884 30 1 0 0.533825 -1.812295 1.079834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094862 0.000000 3 C 2.205774 1.450705 0.000000 4 C 1.469590 2.224976 1.359786 0.000000 5 H 1.081444 2.761719 3.070366 2.223684 0.000000 6 H 2.311994 1.087709 2.213006 2.651477 2.540364 7 C 3.396161 1.519276 2.538597 3.590260 4.093410 8 H 4.156374 2.146383 3.235722 4.323770 4.678199 9 H 3.552842 2.162732 3.307247 4.116819 4.180037 10 C 4.259935 2.571096 2.823825 4.054865 5.158899 11 H 5.282097 3.498343 3.893861 5.146371 6.132482 12 H 4.193843 2.976279 3.045949 4.062491 5.183639 13 C 4.533552 2.918274 2.510871 3.826045 5.437700 14 H 5.461049 3.983698 3.438272 4.665937 6.417574 15 H 4.983665 3.153226 2.943260 4.275075 5.750784 16 C 3.617966 2.608552 1.485821 2.570414 4.535998 17 H 4.240496 3.342461 2.136852 2.970667 5.031570 18 H 3.870291 3.311229 2.119929 2.823088 4.876818 19 C 2.540847 3.695453 2.621183 1.475254 3.042867 20 H 3.031187 4.275841 3.336662 2.150599 3.169977 21 H 3.446136 4.165634 2.837680 2.137809 4.069678 22 C 2.781054 4.408706 3.573627 2.423561 3.263427 23 H 3.851237 5.322323 4.325382 3.307915 4.365887 24 H 2.997781 4.915681 4.285815 2.993439 3.113010 25 C 2.504387 3.973728 3.451871 2.664589 3.227386 26 H 3.069267 3.998667 3.307557 2.892385 3.986511 27 H 3.376727 4.946542 4.539380 3.734718 3.925452 28 C 1.505855 2.957858 3.020688 2.440699 2.219349 29 H 2.163285 3.740367 4.032195 3.369710 2.407128 30 H 2.159882 2.759681 3.020538 2.934480 2.997448 6 7 8 9 10 6 H 0.000000 7 C 2.185802 0.000000 8 H 2.354267 1.110577 0.000000 9 H 2.700805 1.106823 1.768450 0.000000 10 C 3.476949 1.543422 2.171928 2.178825 0.000000 11 H 4.270888 2.182072 2.404922 2.591061 1.105102 12 H 4.003338 2.176281 3.065529 2.413537 1.107060 13 C 3.757872 2.548795 2.941404 3.488616 1.535260 14 H 4.858038 3.506421 3.887575 4.331068 2.179781 15 H 3.726100 2.789229 2.757856 3.839237 2.173331 16 C 3.449563 3.040613 3.658011 3.940715 2.534366 17 H 3.963131 3.921932 4.344396 4.904450 3.478760 18 H 4.255547 3.688030 4.480854 4.401343 2.958251 19 C 4.073789 5.009408 5.767187 5.514603 5.261894 20 H 4.397484 5.708412 6.341229 6.240130 6.118466 21 H 4.671972 5.326715 6.071100 5.953752 5.282998 22 C 4.879245 5.581417 6.494834 5.818232 5.817203 23 H 5.872301 6.409009 7.351609 6.677030 6.433665 24 H 5.187334 6.183812 7.041635 6.336578 6.628982 25 C 4.621820 4.846015 5.873591 4.851137 5.048170 26 H 4.841832 4.635816 5.708201 4.716515 4.501916 27 H 5.557013 5.720216 6.766947 5.566428 5.919151 28 C 3.480519 3.796511 4.764777 3.632032 4.396776 29 H 4.059638 4.504994 5.401385 4.128358 5.265667 30 H 3.484637 3.152654 4.195366 2.835734 3.618965 11 12 13 14 15 11 H 0.000000 12 H 1.770522 0.000000 13 C 2.177346 2.171071 0.000000 14 H 2.481845 2.527515 1.105171 0.000000 15 H 2.528414 3.087163 1.106968 1.769965 0.000000 16 C 3.492194 2.770063 1.536652 2.175976 2.174261 17 H 4.326656 3.832276 2.183315 2.618632 2.407766 18 H 3.899849 2.773832 2.178985 2.401800 3.068057 19 C 6.363572 5.124056 4.820613 5.467225 5.327418 20 H 7.209042 6.095102 5.611725 6.310576 5.959529 21 H 6.352267 5.142318 4.577710 5.043710 5.109333 22 C 6.905451 5.405031 5.677114 6.249111 6.370258 23 H 7.502314 5.934535 6.168579 6.579780 6.923811 24 H 7.714919 6.262940 6.571033 7.226906 7.187433 25 C 6.069743 4.445799 5.277294 5.834748 6.105301 26 H 5.486309 3.778445 4.667153 5.061676 5.607360 27 H 6.882871 5.205510 6.267802 6.766782 7.137473 28 C 5.370272 3.959067 4.935513 5.697406 5.633116 29 H 6.162275 4.818467 5.947737 6.730396 6.605164 30 H 4.502401 3.067252 4.412668 5.117578 5.181348 16 17 18 19 20 16 C 0.000000 17 H 1.108401 0.000000 18 H 1.111717 1.770469 0.000000 19 C 3.349296 3.455973 3.254086 0.000000 20 H 4.148156 4.051894 4.211845 1.106212 0.000000 21 H 3.044725 2.936621 2.787581 1.105825 1.770328 22 C 4.319721 4.678494 3.932829 1.554270 2.197964 23 H 4.777452 5.038465 4.188252 2.183055 2.754788 24 H 5.229454 5.550692 4.962303 2.177048 2.327535 25 C 4.207979 4.897709 3.745617 2.607411 3.475157 26 H 3.686308 4.440311 3.010563 2.904911 3.942507 27 H 5.264694 5.970149 4.719870 3.539905 4.288658 28 C 4.129177 4.949546 4.022574 3.127748 3.863310 29 H 5.210540 6.021929 5.123427 3.945159 4.510805 30 H 3.916777 4.894552 3.797123 3.839753 4.696690 21 22 23 24 25 21 H 0.000000 22 C 2.207124 0.000000 23 H 2.354869 1.104356 0.000000 24 H 3.022267 1.105840 1.771776 0.000000 25 C 3.190025 1.547242 2.172601 2.171881 0.000000 26 H 3.130189 2.168051 2.450302 3.072542 1.106978 27 H 4.108199 2.171511 2.497225 2.455580 1.104303 28 C 3.919993 2.624115 3.552669 2.931094 1.556836 29 H 4.839209 3.219855 4.129153 3.183444 2.201886 30 H 4.444749 3.470987 4.274260 3.956234 2.183437 26 27 28 29 30 26 H 0.000000 27 H 1.772694 0.000000 28 C 2.173446 2.183696 0.000000 29 H 3.003536 2.339600 1.103756 0.000000 30 H 2.294509 2.743350 1.107448 1.766061 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7188687 0.6754568 0.6010415 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8739657381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000282 0.000066 -0.000158 Rot= 1.000000 -0.000063 -0.000038 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793645326619E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.51D-03 Max=6.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.57D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.80D-04 Max=6.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.97D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.28D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.19D-06 Max=5.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.01D-07 Max=1.20D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.18D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.79D-08 NDo= 93 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 -0.034831631 -0.006107593 0.002825090 2 6 0.020900982 -0.009091756 -0.000606688 3 6 0.002659169 0.009945474 -0.001319195 4 6 -0.001671566 0.006317326 0.003432222 5 1 -0.004761176 -0.001349490 -0.000419600 6 1 -0.002328077 0.002867628 -0.001497053 7 6 0.011671129 -0.003355500 0.001503285 8 1 0.001283448 0.000112183 -0.000229642 9 1 0.000278142 -0.000252371 0.000308065 10 6 0.004175996 -0.001190542 -0.001989844 11 1 0.000330756 -0.000354466 -0.000469706 12 1 0.000091327 0.000102949 0.000039214 13 6 0.000020096 -0.001024414 -0.001436538 14 1 -0.000077881 -0.000198500 -0.000060894 15 1 -0.000096216 -0.000168789 -0.000067753 16 6 -0.002023549 0.003807585 -0.002339678 17 1 -0.000439580 0.000511468 0.000114447 18 1 -0.000168401 0.000205412 -0.000117902 19 6 0.001452657 -0.000358779 0.003238625 20 1 -0.000118848 -0.000169608 0.000072244 21 1 0.000467627 0.000126327 0.000251269 22 6 0.001281588 -0.001259233 -0.000142395 23 1 0.000273262 -0.000198873 -0.000000294 24 1 0.000026738 -0.000175478 -0.000073341 25 6 -0.000253918 0.000252337 -0.000866091 26 1 -0.000009703 0.000097115 -0.000088964 27 1 -0.000097112 0.000012013 0.000053464 28 6 0.000832470 0.001083486 -0.000096662 29 1 0.000489611 0.000434166 -0.000680801 30 1 0.000642659 -0.000620078 0.000665115 ------------------------------------------------------------------- Cartesian Forces: Max 0.034831631 RMS 0.004950141 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 = 0.000001191 at pt 28 Maximum DWI gradient std dev = 0.003287871 at pt 24 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.40303 # 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 1.053129 -1.025188 -0.855662 2 6 0 -0.996944 -0.793626 -0.967875 3 6 0 -0.491433 0.510437 -0.563538 4 6 0 0.845101 0.431694 -0.787271 5 1 0 1.536119 -1.470244 -1.715255 6 1 0 -0.948815 -1.099173 -2.011805 7 6 0 -2.258064 -1.292018 -0.275183 8 1 0 -3.056032 -1.399875 -1.039939 9 1 0 -2.089718 -2.307556 0.130380 10 6 0 -2.774147 -0.368247 0.849271 11 1 0 -3.811340 -0.643234 1.113841 12 1 0 -2.167370 -0.529232 1.761118 13 6 0 -2.709332 1.112016 0.447528 14 1 0 -3.142229 1.743521 1.244609 15 1 0 -3.330327 1.280236 -0.453269 16 6 0 -1.263456 1.548288 0.165079 17 1 0 -1.254426 2.499688 -0.403558 18 1 0 -0.744043 1.764738 1.124193 19 6 0 1.996807 1.327597 -0.575478 20 1 0 2.526320 1.551309 -1.520801 21 1 0 1.671474 2.301393 -0.164254 22 6 0 2.944677 0.594062 0.412625 23 1 0 3.424913 1.336175 1.074788 24 1 0 3.756865 0.114580 -0.164755 25 6 0 2.251765 -0.480294 1.283460 26 1 0 1.562234 0.029066 1.983981 27 1 0 3.015217 -0.982933 1.903360 28 6 0 1.442850 -1.555012 0.501108 29 1 0 2.025744 -2.487831 0.410512 30 1 0 0.537773 -1.816214 1.083998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.066159 0.000000 3 C 2.197533 1.455888 0.000000 4 C 1.473248 2.219720 1.357416 0.000000 5 H 1.081783 2.726316 3.059496 2.226214 0.000000 6 H 2.312990 1.088791 2.213034 2.657286 2.529927 7 C 3.372263 1.522709 2.540272 3.586510 4.062191 8 H 4.130322 2.147691 3.233175 4.317097 4.642075 9 H 3.534718 2.166173 3.313174 4.118099 4.153812 10 C 4.241039 2.577094 2.824694 4.051806 5.135132 11 H 5.261928 3.503853 3.894398 5.143164 6.105985 12 H 4.179130 2.981141 3.048557 4.061114 5.165898 13 C 4.519077 2.926962 2.510623 3.823815 5.419368 14 H 5.447745 3.991797 3.437530 4.663500 6.401251 15 H 4.969064 3.163921 2.943480 4.273849 5.730624 16 C 3.609884 2.615182 1.484600 2.569001 4.526015 17 H 4.237212 3.351219 2.136557 2.971843 5.026734 18 H 3.864368 3.314503 2.117904 2.820652 4.871007 19 C 2.550418 3.690001 2.619013 1.474424 3.056017 20 H 3.041552 4.268235 3.332656 2.148976 3.185607 21 H 3.453482 4.164781 2.836391 2.137011 4.080339 22 C 2.794365 4.400890 3.573057 2.423702 3.282265 23 H 3.863681 5.316140 4.324780 3.307685 4.384960 24 H 3.014400 4.905970 4.285296 2.994404 3.138061 25 C 2.511867 3.964946 3.452257 2.664273 3.237968 26 H 3.071516 3.992452 3.307433 2.890714 3.991611 27 H 3.385820 4.937334 4.540080 3.734979 3.939489 28 C 1.507787 2.947918 3.023409 2.442177 2.219944 29 H 2.165295 3.729200 4.034174 3.369308 2.407095 30 H 2.157220 2.758846 3.030997 2.940951 2.992025 6 7 8 9 10 6 H 0.000000 7 C 2.183387 0.000000 8 H 2.339938 1.110513 0.000000 9 H 2.711237 1.106408 1.768417 0.000000 10 C 3.471577 1.544050 2.170905 2.178570 0.000000 11 H 4.262815 2.182424 2.404530 2.588658 1.105163 12 H 4.005578 2.176371 3.064908 2.414078 1.107050 13 C 3.746611 2.550556 2.939788 3.489696 1.535179 14 H 4.847288 3.507993 3.886840 4.331341 2.179757 15 H 3.709747 2.792482 2.757247 3.840835 2.173348 16 C 3.441929 3.041450 3.654732 3.943533 2.534445 17 H 3.953689 3.924386 4.342506 4.908401 3.479106 18 H 4.251870 3.687041 4.477001 4.402509 2.957453 19 C 4.077859 5.005646 5.760730 5.514731 5.260018 20 H 4.398033 5.703192 6.332722 6.238994 6.115299 21 H 4.673671 5.325991 6.067580 5.956155 5.283725 22 C 4.889190 5.576638 6.488007 5.817575 5.815637 23 H 5.881112 6.405159 7.345795 6.676814 6.433060 24 H 5.198866 6.178194 7.033853 6.335327 6.626875 25 C 4.635244 4.840126 5.866559 4.849428 5.045875 26 H 4.852277 4.630742 5.702136 4.715124 4.499958 27 H 5.572753 5.713937 6.759949 5.564031 5.916559 28 C 3.498941 3.790589 4.758029 3.630812 4.394621 29 H 4.079705 4.500129 5.395546 4.128922 5.265368 30 H 3.508289 3.152596 4.195222 2.838047 3.622225 11 12 13 14 15 11 H 0.000000 12 H 1.770480 0.000000 13 C 2.176992 2.170929 0.000000 14 H 2.482218 2.526369 1.105231 0.000000 15 H 2.527240 3.087094 1.106964 1.769972 0.000000 16 C 3.492081 2.771370 1.536447 2.175613 2.173974 17 H 4.326461 3.833229 2.183285 2.617641 2.408090 18 H 3.899582 2.773776 2.178596 2.401301 3.067897 19 C 6.361803 5.123267 4.820867 5.467669 5.328747 20 H 7.205781 6.093469 5.610646 6.310062 5.959314 21 H 6.353393 5.143561 4.580432 5.046569 5.113150 22 C 6.904083 5.404928 5.677791 6.250110 6.371521 23 H 7.502196 5.935017 6.170305 6.581955 6.926136 24 H 7.712769 6.262590 6.571260 7.227534 7.188204 25 C 6.067665 4.445144 5.276998 5.834555 6.105362 26 H 5.484927 3.777739 4.666877 5.061423 5.607385 27 H 6.880451 5.204352 6.267273 6.766213 7.137336 28 C 5.367801 3.958982 4.935233 5.697023 5.633178 29 H 6.161879 4.821043 5.948211 6.731122 6.605449 30 H 4.504614 3.071255 4.418519 5.122492 5.187812 16 17 18 19 20 16 C 0.000000 17 H 1.108418 0.000000 18 H 1.111998 1.770499 0.000000 19 C 3.350588 3.460329 3.254571 0.000000 20 H 4.147843 4.054836 4.211510 1.106376 0.000000 21 H 3.047858 2.942360 2.789770 1.105995 1.770200 22 C 4.322060 4.682951 3.934904 1.553344 2.197608 23 H 4.780519 5.043361 4.191218 2.182415 2.755147 24 H 5.231436 5.555070 4.964129 2.176673 2.327508 25 C 4.209833 4.900990 3.747052 2.605594 3.473711 26 H 3.687948 4.442735 3.011761 2.902734 3.940835 27 H 5.266473 5.973305 4.721105 3.538410 4.287923 28 C 4.131281 4.953213 4.023864 3.126554 3.861510 29 H 5.212421 6.024747 5.124979 3.940877 4.505020 30 H 3.925393 4.904265 3.803667 3.842680 4.698884 21 22 23 24 25 21 H 0.000000 22 C 2.206539 0.000000 23 H 2.354022 1.104454 0.000000 24 H 3.021755 1.105857 1.771709 0.000000 25 C 3.189106 1.546842 2.172414 2.171756 0.000000 26 H 3.128948 2.167839 2.450457 3.072585 1.107082 27 H 4.107002 2.171216 2.496527 2.455947 1.104437 28 C 3.920056 2.623325 3.551992 2.930115 1.556096 29 H 4.836583 3.215977 4.125768 3.178090 2.200756 30 H 4.449505 3.471795 4.274719 3.955996 2.182254 26 27 28 29 30 26 H 0.000000 27 H 1.772512 0.000000 28 C 2.173124 2.183099 0.000000 29 H 3.004234 2.339310 1.103687 0.000000 30 H 2.294461 2.739240 1.107769 1.765988 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7173707 0.6766172 0.6016509 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9317929318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000262 0.000061 -0.000144 Rot= 1.000000 -0.000061 -0.000037 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766255403726E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.49D-03 Max=6.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.16D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.63D-04 Max=6.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.41D-05 Max=1.49D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.94D-06 Max=4.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.30D-07 Max=1.06D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.08D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=1.98D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.42D-08 NDo= 93 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 -0.037936742 -0.006241505 0.003238021 2 6 0.022769182 -0.009352587 -0.000373833 3 6 0.002395690 0.010597915 -0.001391322 4 6 -0.001521421 0.006445411 0.003533991 5 1 -0.005012557 -0.001385483 -0.000361347 6 1 -0.002335802 0.002954101 -0.001395461 7 6 0.012854755 -0.003609877 0.001590928 8 1 0.001415535 0.000108799 -0.000252031 9 1 0.000348082 -0.000267849 0.000323903 10 6 0.004657985 -0.001345518 -0.002223028 11 1 0.000370933 -0.000397392 -0.000521778 12 1 0.000104711 0.000112023 0.000040198 13 6 -0.000017133 -0.001130206 -0.001580492 14 1 -0.000093576 -0.000224486 -0.000065863 15 1 -0.000108768 -0.000188520 -0.000075082 16 6 -0.002272503 0.004224918 -0.002506180 17 1 -0.000483240 0.000554655 0.000115514 18 1 -0.000188096 0.000238850 -0.000129193 19 6 0.001633298 -0.000421011 0.003371507 20 1 -0.000105742 -0.000168608 0.000082703 21 1 0.000490397 0.000122242 0.000268904 22 6 0.001439050 -0.001395576 -0.000140648 23 1 0.000298201 -0.000219066 0.000001512 24 1 0.000032521 -0.000193563 -0.000079109 25 6 -0.000356829 0.000237977 -0.001059842 26 1 -0.000017103 0.000101490 -0.000107193 27 1 -0.000119275 -0.000002166 0.000044733 28 6 0.000519286 0.001059816 -0.000284495 29 1 0.000527303 0.000491240 -0.000805507 30 1 0.000711859 -0.000706026 0.000740490 ------------------------------------------------------------------- Cartesian Forces: Max 0.037936742 RMS 0.005359054 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 = 0.000001181 at pt 19 Maximum DWI gradient std dev = 0.002739537 at pt 24 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.57841 # 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 1.034875 -1.028104 -0.854059 2 6 0 -0.985998 -0.797992 -0.967941 3 6 0 -0.490362 0.515499 -0.564195 4 6 0 0.844407 0.434714 -0.785611 5 1 0 1.507908 -1.478004 -1.717166 6 1 0 -0.961612 -1.082911 -2.019792 7 6 0 -2.251837 -1.293745 -0.274423 8 1 0 -3.047872 -1.399300 -1.041401 9 1 0 -2.087577 -2.309080 0.132210 10 6 0 -2.771875 -0.368908 0.848186 11 1 0 -3.809185 -0.645550 1.110821 12 1 0 -2.166748 -0.528591 1.761344 13 6 0 -2.709351 1.111467 0.446763 14 1 0 -3.142796 1.742207 1.244232 15 1 0 -3.330963 1.279139 -0.453705 16 6 0 -1.264568 1.550342 0.163882 17 1 0 -1.257210 2.502864 -0.402929 18 1 0 -0.745135 1.766155 1.123448 19 6 0 1.997607 1.327384 -0.573892 20 1 0 2.525780 1.550387 -1.520319 21 1 0 1.674229 2.302047 -0.162727 22 6 0 2.945381 0.593382 0.412559 23 1 0 3.426626 1.334910 1.074802 24 1 0 3.757061 0.113461 -0.165205 25 6 0 2.251571 -0.480190 1.282920 26 1 0 1.562117 0.029637 1.983335 27 1 0 3.014489 -0.982993 1.903575 28 6 0 1.443006 -1.554526 0.500934 29 1 0 2.028765 -2.484994 0.405704 30 1 0 0.541846 -1.820369 1.088315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037117 0.000000 3 C 2.189310 1.460795 0.000000 4 C 1.476753 2.214314 1.355418 0.000000 5 H 1.082185 2.691342 3.049013 2.228569 0.000000 6 H 2.312552 1.090029 2.212634 2.662347 2.519169 7 C 3.347987 1.526135 2.541677 3.582682 4.031271 8 H 4.103865 2.149021 3.230331 4.310321 4.606298 9 H 3.516153 2.169607 3.318783 4.119141 4.127759 10 C 4.221791 2.582980 2.825296 4.048776 5.111523 11 H 5.241375 3.509256 3.894650 5.139975 6.079635 12 H 4.164161 2.985925 3.050988 4.059802 5.148254 13 C 4.504345 2.935535 2.510204 3.821771 5.401224 14 H 5.434187 3.999763 3.436659 4.661286 6.385036 15 H 4.954210 3.174551 2.943530 4.272813 5.710766 16 C 3.601670 2.621698 1.483372 2.567867 4.516176 17 H 4.233782 3.359828 2.136277 2.973295 5.021992 18 H 3.858349 3.317645 2.115937 2.818490 4.865168 19 C 2.560014 3.684344 2.617105 1.473620 3.068727 20 H 3.052100 4.260585 3.329005 2.147449 3.200932 21 H 3.460725 4.163582 2.835205 2.136240 4.090566 22 C 2.807769 4.392885 3.572736 2.423814 3.300408 23 H 3.876185 5.309738 4.324412 3.307468 4.403299 24 H 3.031169 4.896094 4.285024 2.995273 3.162282 25 C 2.519372 3.955910 3.452742 2.663828 3.247950 26 H 3.073696 3.985961 3.307362 2.888988 3.996201 27 H 3.394916 4.927852 4.540854 3.735087 3.952795 28 C 1.509866 2.937685 3.026122 2.443480 2.220368 29 H 2.167337 3.717751 4.036046 3.368476 2.406636 30 H 2.154896 2.758216 3.041796 2.947633 2.986840 6 7 8 9 10 6 H 0.000000 7 C 2.180698 0.000000 8 H 2.325904 1.110437 0.000000 9 H 2.720735 1.106000 1.768397 0.000000 10 C 3.465854 1.544672 2.169890 2.178336 0.000000 11 H 4.254491 2.182748 2.404121 2.586299 1.105224 12 H 4.007071 2.176476 3.064294 2.414640 1.107038 13 C 3.735475 2.552346 2.938228 3.490800 1.535109 14 H 4.836601 3.509576 3.886155 4.331628 2.179735 15 H 3.694013 2.795780 2.756731 3.842475 2.173375 16 C 3.434274 3.042308 3.651475 3.946325 2.534515 17 H 3.944541 3.926835 4.340622 4.912299 3.479450 18 H 4.247822 3.686079 4.473173 4.403662 2.956677 19 C 4.081314 5.001777 5.754149 5.514633 5.258105 20 H 4.398367 5.697979 6.324208 6.237739 6.112172 21 H 4.674857 5.325053 6.063850 5.958243 5.284296 22 C 4.898049 5.571738 6.481038 5.816660 5.814016 23 H 5.888888 6.401185 7.339846 6.676344 6.432399 24 H 5.209287 6.172439 7.025900 6.333794 6.624699 25 C 4.647120 4.834032 5.859294 4.847388 5.043449 26 H 4.861275 4.625478 5.695865 4.713440 4.497875 27 H 5.586786 5.707402 6.752660 5.561234 5.913794 28 C 3.515490 3.784316 4.750881 3.629094 4.392208 29 H 4.097709 4.495019 5.389349 4.129166 5.264955 30 H 3.530519 3.152626 4.195124 2.840219 3.625623 11 12 13 14 15 11 H 0.000000 12 H 1.770440 0.000000 13 C 2.176630 2.170790 0.000000 14 H 2.482591 2.525192 1.105290 0.000000 15 H 2.526038 3.087025 1.106959 1.769980 0.000000 16 C 3.491949 2.772684 1.536239 2.175249 2.173696 17 H 4.326260 3.834195 2.183271 2.616710 2.408430 18 H 3.899344 2.773762 2.178224 2.400821 3.067752 19 C 6.359997 5.122482 4.821183 5.468217 5.330144 20 H 7.202556 6.091903 5.609693 6.309698 5.959252 21 H 6.354375 5.144674 4.583091 5.049424 5.116928 22 C 6.902657 5.404804 5.678518 6.251190 6.372846 23 H 7.502032 5.935471 6.172080 6.584216 6.928525 24 H 7.710539 6.262215 6.571529 7.228233 7.189028 25 C 6.065453 4.444410 5.276672 5.834359 6.105390 26 H 5.483433 3.776947 4.666566 5.061163 5.607374 27 H 6.877852 5.203070 6.266690 6.765620 7.137141 28 C 5.365044 3.958725 4.934827 5.696536 5.633096 29 H 6.161363 4.823651 5.948609 6.731820 6.605601 30 H 4.506903 3.075410 4.424650 5.127655 5.194558 16 17 18 19 20 16 C 0.000000 17 H 1.108434 0.000000 18 H 1.112273 1.770532 0.000000 19 C 3.351985 3.464796 3.255168 0.000000 20 H 4.147683 4.057928 4.211287 1.106535 0.000000 21 H 3.050944 2.948111 2.791908 1.106164 1.770081 22 C 4.324498 4.687527 3.937088 1.552456 2.197257 23 H 4.783669 5.048378 4.194274 2.181821 2.755468 24 H 5.233515 5.559556 4.966064 2.176307 2.327475 25 C 4.211715 4.904308 3.748566 2.603762 3.472259 26 H 3.689593 4.445189 3.013024 2.900553 3.939151 27 H 5.268268 5.976502 4.722414 3.536911 4.287179 28 C 4.133372 4.956868 4.025221 3.125419 3.859838 29 H 5.214255 6.027457 5.126592 3.936345 4.498987 30 H 3.934387 4.914342 3.810605 3.845845 4.701378 21 22 23 24 25 21 H 0.000000 22 C 2.205973 0.000000 23 H 2.353238 1.104548 0.000000 24 H 3.021275 1.105875 1.771649 0.000000 25 C 3.188113 1.546434 2.172247 2.171633 0.000000 26 H 3.127619 2.167617 2.450626 3.072626 1.107182 27 H 4.105776 2.170913 2.495876 2.456314 1.104567 28 C 3.920085 2.622680 3.551467 2.929296 1.555467 29 H 4.833692 3.211952 4.122302 3.172525 2.199634 30 H 4.454404 3.472725 4.275269 3.955833 2.181079 26 27 28 29 30 26 H 0.000000 27 H 1.772334 0.000000 28 C 2.172849 2.182570 0.000000 29 H 3.005005 2.339077 1.103609 0.000000 30 H 2.294457 2.734924 1.108051 1.765959 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7159802 0.6778026 0.6022697 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9962066373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000239 0.000053 -0.000131 Rot= 1.000000 -0.000058 -0.000035 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737102820058E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.47D-03 Max=6.48D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.12D-03 Max=2.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.50D-04 Max=5.84D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.81D-05 Max=1.43D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.43D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.63D-07 Max=9.26D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 81 RMS=1.01D-07 Max=1.37D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.43D-08 Max=1.76D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.24D-08 NDo= 93 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 -0.040473397 -0.006251468 0.003634557 2 6 0.024238940 -0.009365088 -0.000070390 3 6 0.002083119 0.011091687 -0.001436849 4 6 -0.001363884 0.006450942 0.003573383 5 1 -0.005158984 -0.001391236 -0.000287094 6 1 -0.002263557 0.002957026 -0.001249261 7 6 0.013921686 -0.003806361 0.001656899 8 1 0.001533377 0.000096422 -0.000270426 9 1 0.000427953 -0.000278645 0.000334456 10 6 0.005114453 -0.001500509 -0.002440311 11 1 0.000409830 -0.000439158 -0.000569546 12 1 0.000118933 0.000119920 0.000040124 13 6 -0.000064336 -0.001232190 -0.001713647 14 1 -0.000110963 -0.000250505 -0.000070447 15 1 -0.000120851 -0.000207920 -0.000082321 16 6 -0.002510602 0.004608283 -0.002631956 17 1 -0.000522647 0.000589777 0.000111883 18 1 -0.000208047 0.000274640 -0.000138924 19 6 0.001801510 -0.000494012 0.003431596 20 1 -0.000088102 -0.000164639 0.000091973 21 1 0.000505167 0.000113568 0.000282445 22 6 0.001587198 -0.001529951 -0.000142388 23 1 0.000319957 -0.000238321 0.000003139 24 1 0.000038434 -0.000211031 -0.000084080 25 6 -0.000480861 0.000208982 -0.001264940 26 1 -0.000025517 0.000104706 -0.000126344 27 1 -0.000143663 -0.000020389 0.000032401 28 6 0.000105394 0.001009283 -0.000490300 29 1 0.000554691 0.000546666 -0.000933702 30 1 0.000774768 -0.000790477 0.000810069 ------------------------------------------------------------------- Cartesian Forces: Max 0.040473397 RMS 0.005687643 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 = 0.000001142 at pt 19 Maximum DWI gradient std dev = 0.002337003 at pt 47 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.75379 # 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 1.016415 -1.030873 -0.852355 2 6 0 -0.974961 -0.802125 -0.967861 3 6 0 -0.489488 0.520528 -0.564839 4 6 0 0.843816 0.437580 -0.784018 5 1 0 1.480400 -1.485375 -1.718548 6 1 0 -0.973302 -1.067509 -2.026501 7 6 0 -2.245433 -1.295472 -0.273670 8 1 0 -3.039481 -1.398840 -1.042884 9 1 0 -2.085084 -2.310581 0.134005 10 6 0 -2.769504 -0.369610 0.847056 11 1 0 -3.806921 -0.647984 1.107692 12 1 0 -2.166076 -0.527938 1.761558 13 6 0 -2.709392 1.110897 0.445974 14 1 0 -3.143434 1.740813 1.243849 15 1 0 -3.331634 1.277988 -0.454161 16 6 0 -1.265735 1.552469 0.162690 17 1 0 -1.260071 2.506067 -0.402357 18 1 0 -0.746287 1.767706 1.122687 19 6 0 1.998443 1.327146 -0.572364 20 1 0 2.525365 1.549530 -1.519811 21 1 0 1.676924 2.302617 -0.161206 22 6 0 2.946117 0.592672 0.412493 23 1 0 3.428371 1.333600 1.074823 24 1 0 3.757280 0.112299 -0.165661 25 6 0 2.251326 -0.480107 1.282311 26 1 0 1.561957 0.030198 1.982614 27 1 0 3.013659 -0.983158 1.903707 28 6 0 1.442951 -1.554089 0.500673 29 1 0 2.031773 -2.481996 0.400424 30 1 0 0.546054 -1.824784 1.092795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.007796 0.000000 3 C 2.181113 1.465442 0.000000 4 C 1.480140 2.208759 1.353743 0.000000 5 H 1.082656 2.656908 3.038939 2.230772 0.000000 6 H 2.310613 1.091398 2.211876 2.666641 2.508007 7 C 3.323332 1.529507 2.542829 3.578740 4.000696 8 H 4.077008 2.150335 3.227223 4.303423 4.570923 9 H 3.497121 2.172998 3.324077 4.119904 4.101901 10 C 4.202196 2.588702 2.825645 4.045744 5.088118 11 H 5.220437 3.514496 3.894630 5.136767 6.053480 12 H 4.148944 2.990595 3.053253 4.058526 5.130751 13 C 4.489373 2.943948 2.509631 3.819885 5.383320 14 H 5.420393 4.007552 3.435677 4.659273 6.368982 15 H 4.939122 3.185069 2.943431 4.271940 5.691267 16 C 3.593353 2.628081 1.482147 2.566991 4.506530 17 H 4.230228 3.368266 2.136016 2.975003 5.017385 18 H 3.852266 3.320650 2.114035 2.816591 4.859351 19 C 2.569636 3.678497 2.615433 1.472850 3.080971 20 H 3.062827 4.252906 3.325681 2.146027 3.215914 21 H 3.467869 4.162044 2.834096 2.135492 4.100344 22 C 2.821257 4.384710 3.572641 2.423914 3.317822 23 H 3.888738 5.303132 4.324257 3.307274 4.420874 24 H 3.048071 4.886082 4.284977 2.996071 3.185624 25 C 2.526885 3.946630 3.453302 2.663258 3.257306 26 H 3.075799 3.979198 3.307320 2.887202 4.000276 27 H 3.403989 4.918106 4.541678 3.735047 3.965329 28 C 1.512075 2.927172 3.028807 2.444613 2.220600 29 H 2.169370 3.706025 4.037777 3.367205 2.405682 30 H 2.152938 2.757829 3.052964 2.954552 2.981920 6 7 8 9 10 6 H 0.000000 7 C 2.177774 0.000000 8 H 2.312224 1.110355 0.000000 9 H 2.729299 1.105602 1.768392 0.000000 10 C 3.459875 1.545283 2.168888 2.178128 0.000000 11 H 4.246006 2.183037 2.403691 2.583993 1.105286 12 H 4.007897 2.176593 3.063691 2.415223 1.107027 13 C 3.724593 2.554164 2.936739 3.491933 1.535051 14 H 4.826110 3.511167 3.885534 4.331934 2.179714 15 H 3.679041 2.799126 2.756330 3.844170 2.173415 16 C 3.426713 3.043187 3.648262 3.949090 2.534574 17 H 3.935801 3.929274 4.338765 4.916139 3.479790 18 H 4.243509 3.685147 4.469391 4.404803 2.955926 19 C 4.084134 4.997781 5.747440 5.514273 5.256144 20 H 4.398443 5.692751 6.315684 6.236330 6.109075 21 H 4.675551 5.323887 6.059919 5.959987 5.284706 22 C 4.905786 5.566695 6.473919 5.815446 5.812328 23 H 5.895614 6.397070 7.333759 6.675581 6.431676 24 H 5.218532 6.166526 7.017765 6.331932 6.622442 25 C 4.657413 4.827704 5.851772 4.844965 5.040872 26 H 4.868829 4.620004 5.689378 4.711423 4.495653 27 H 5.599063 5.700576 6.745050 5.557975 5.910832 28 C 3.530105 3.777653 4.743297 3.626811 4.389505 29 H 4.113540 4.489625 5.382749 4.129029 5.264402 30 H 3.551326 3.152745 4.195071 2.842212 3.629167 11 12 13 14 15 11 H 0.000000 12 H 1.770402 0.000000 13 C 2.176259 2.170653 0.000000 14 H 2.482963 2.523982 1.105347 0.000000 15 H 2.524806 3.086957 1.106954 1.769989 0.000000 16 C 3.491797 2.774002 1.536027 2.174886 2.173427 17 H 4.326053 3.835174 2.183276 2.615849 2.408783 18 H 3.899136 2.773795 2.177871 2.400358 3.067620 19 C 6.358143 5.121694 4.821564 5.468880 5.331614 20 H 7.199354 6.090392 5.608867 6.309492 5.959344 21 H 6.355211 5.145650 4.585699 5.052292 5.120678 22 C 6.901163 5.404652 5.679301 6.252360 6.374237 23 H 7.501814 5.935888 6.173911 6.586579 6.930985 24 H 7.708216 6.261806 6.571844 7.229013 7.189907 25 C 6.063087 4.443580 5.276312 5.834158 6.105380 26 H 5.481813 3.776058 4.666218 5.060898 5.607324 27 H 6.875049 5.201643 6.266049 6.765000 7.136881 28 C 5.361964 3.958269 4.934277 5.695930 5.632852 29 H 6.160697 4.826279 5.948916 6.732478 6.605598 30 H 4.509266 3.079725 4.431087 5.133091 5.201609 16 17 18 19 20 16 C 0.000000 17 H 1.108449 0.000000 18 H 1.112541 1.770569 0.000000 19 C 3.353496 3.469390 3.255892 0.000000 20 H 4.147682 4.061181 4.211188 1.106688 0.000000 21 H 3.053993 2.953893 2.794005 1.106331 1.769972 22 C 4.327044 4.692236 3.939406 1.551606 2.196910 23 H 4.786912 5.053536 4.197440 2.181275 2.755753 24 H 5.235703 5.564167 4.968130 2.175952 2.327438 25 C 4.213625 4.907672 3.750176 2.601909 3.470794 26 H 3.691243 4.447680 3.014365 2.898363 3.937450 27 H 5.270082 5.979748 4.723816 3.535406 4.286423 28 C 4.135446 4.960510 4.026659 3.124338 3.858293 29 H 5.216032 6.030047 5.128279 3.931538 4.492676 30 H 3.943795 4.924819 3.817987 3.849266 4.704188 21 22 23 24 25 21 H 0.000000 22 C 2.205423 0.000000 23 H 2.352515 1.104637 0.000000 24 H 3.020826 1.105896 1.771597 0.000000 25 C 3.187041 1.546018 2.172100 2.171512 0.000000 26 H 3.126191 2.167384 2.450805 3.072664 1.107278 27 H 4.104514 2.170603 2.495275 2.456681 1.104693 28 C 3.920077 2.622187 3.551096 2.928646 1.554948 29 H 4.830514 3.207765 4.118746 3.166732 2.198519 30 H 4.459465 3.473788 4.275917 3.955752 2.179913 26 27 28 29 30 26 H 0.000000 27 H 1.772161 0.000000 28 C 2.172620 2.182108 0.000000 29 H 3.005856 2.338905 1.103528 0.000000 30 H 2.294514 2.730383 1.108291 1.765975 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146998 0.6790156 0.6028993 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0675275993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000214 0.000043 -0.000120 Rot= 1.000000 -0.000056 -0.000034 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706623750909E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.45D-03 Max=6.33D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.08D-03 Max=2.01D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.36D-04 Max=5.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.20D-05 Max=1.34D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=4.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.03D-07 Max=8.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.15D-08 Max=1.22D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=1.53D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.05D-08 NDo= 93 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 -0.042423970 -0.006161936 0.004010181 2 6 0.025297421 -0.009164650 0.000293390 3 6 0.001753818 0.011452144 -0.001459203 4 6 -0.001218550 0.006361546 0.003562817 5 1 -0.005207959 -0.001371682 -0.000202400 6 1 -0.002125879 0.002887332 -0.001076541 7 6 0.014866546 -0.003949074 0.001706800 8 1 0.001636106 0.000075121 -0.000284307 9 1 0.000515819 -0.000285269 0.000340972 10 6 0.005542408 -0.001654238 -0.002638999 11 1 0.000447208 -0.000479468 -0.000612437 12 1 0.000134008 0.000126672 0.000039063 13 6 -0.000120129 -0.001331365 -0.001836297 14 1 -0.000129808 -0.000276409 -0.000074768 15 1 -0.000132308 -0.000227071 -0.000089520 16 6 -0.002736353 0.004957903 -0.002721184 17 1 -0.000558219 0.000617447 0.000103979 18 1 -0.000228289 0.000312445 -0.000147138 19 6 0.001954704 -0.000578341 0.003427763 20 1 -0.000067566 -0.000158941 0.000099705 21 1 0.000513238 0.000101106 0.000292110 22 6 0.001723542 -0.001663523 -0.000149686 23 1 0.000338445 -0.000256790 0.000004569 24 1 0.000044416 -0.000227904 -0.000088204 25 6 -0.000626151 0.000164931 -0.001476959 26 1 -0.000034818 0.000106986 -0.000146019 27 1 -0.000170011 -0.000042200 0.000016979 28 6 -0.000389408 0.000937795 -0.000704256 29 1 0.000571394 0.000599455 -0.001062023 30 1 0.000830343 -0.000872020 0.000871614 ------------------------------------------------------------------- Cartesian Forces: Max 0.042423970 RMS 0.005936853 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 = 0.000001095 at pt 19 Maximum DWI gradient std dev = 0.002000811 at pt 47 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.92917 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997775 -1.033504 -0.850545 2 6 0 -0.963874 -0.806012 -0.967620 3 6 0 -0.488786 0.525541 -0.565470 4 6 0 0.843305 0.440306 -0.782485 5 1 0 1.453662 -1.492366 -1.719419 6 1 0 -0.983817 -1.053050 -2.032021 7 6 0 -2.238834 -1.297200 -0.272921 8 1 0 -3.030846 -1.398526 -1.044381 9 1 0 -2.082196 -2.312061 0.135772 10 6 0 -2.767025 -0.370357 0.845877 11 1 0 -3.804536 -0.650549 1.104447 12 1 0 -2.165343 -0.527273 1.761758 13 6 0 -2.709457 1.110301 0.445156 14 1 0 -3.144154 1.739327 1.243454 15 1 0 -3.332342 1.276772 -0.454640 16 6 0 -1.266963 1.554679 0.161501 17 1 0 -1.263023 2.509302 -0.401853 18 1 0 -0.747510 1.769410 1.121911 19 6 0 1.999317 1.326875 -0.570894 20 1 0 2.525072 1.548730 -1.519284 21 1 0 1.679569 2.303098 -0.159688 22 6 0 2.946888 0.591925 0.412426 23 1 0 3.430152 1.332234 1.074850 24 1 0 3.757523 0.111086 -0.166122 25 6 0 2.251020 -0.480049 1.281627 26 1 0 1.561752 0.030752 1.981812 27 1 0 3.012714 -0.983437 1.903750 28 6 0 1.442671 -1.553698 0.500326 29 1 0 2.034756 -2.478825 0.394645 30 1 0 0.550402 -1.829481 1.097439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.978263 0.000000 3 C 2.172960 1.469852 0.000000 4 C 1.483445 2.203060 1.352341 0.000000 5 H 1.083203 2.623121 3.029299 2.232846 0.000000 6 H 2.307158 1.092876 2.210832 2.670173 2.496402 7 C 3.298306 1.532774 2.543745 3.574655 3.970513 8 H 4.049766 2.151591 3.223889 4.296387 4.536000 9 H 3.477607 2.176305 3.329066 4.120349 4.076264 10 C 4.182264 2.594209 2.825758 4.042674 5.064963 11 H 5.199119 3.519516 3.894356 5.133508 6.027564 12 H 4.133487 2.995117 3.055364 4.057258 5.113433 13 C 4.474183 2.952161 2.508922 3.818130 5.365708 14 H 5.406385 4.015124 3.434598 4.657436 6.353138 15 H 4.923823 3.195431 2.943203 4.271204 5.672180 16 C 3.584964 2.634319 1.480936 2.566353 4.497126 17 H 4.226584 3.376520 2.135772 2.976952 5.012954 18 H 3.846158 3.323515 2.112203 2.814948 4.853607 19 C 2.579279 3.672478 2.613967 1.472121 3.092728 20 H 3.073724 4.245219 3.322652 2.144719 3.230517 21 H 3.474916 4.160181 2.833043 2.134762 4.109664 22 C 2.834811 4.376392 3.572749 2.424018 3.334479 23 H 3.901323 5.296342 4.324289 3.307115 4.437659 24 H 3.065083 4.875967 4.285136 2.996825 3.208047 25 C 2.534382 3.937119 3.453913 2.662569 3.266013 26 H 3.077817 3.972166 3.307290 2.885349 4.003834 27 H 3.413008 4.908104 4.542528 3.734867 3.977059 28 C 1.514393 2.916394 3.031449 2.445587 2.220619 29 H 2.171354 3.694028 4.039344 3.365489 2.404171 30 H 2.151364 2.757714 3.064524 2.961729 2.977283 6 7 8 9 10 6 H 0.000000 7 C 2.174652 0.000000 8 H 2.298938 1.110272 0.000000 9 H 2.736946 1.105219 1.768402 0.000000 10 C 3.453723 1.545876 2.167905 2.177948 0.000000 11 H 4.237440 2.183283 2.403233 2.581745 1.105349 12 H 4.008143 2.176719 3.063102 2.415825 1.107014 13 C 3.714072 2.556009 2.935341 3.493099 1.535005 14 H 4.815928 3.512762 3.884991 4.332258 2.179692 15 H 3.664938 2.802519 2.756069 3.845930 2.173467 16 C 3.419351 3.044087 3.645114 3.951828 2.534624 17 H 3.927564 3.931703 4.336953 4.919921 3.480127 18 H 4.239034 3.684250 4.465677 4.405935 2.955205 19 C 4.086322 4.993644 5.740605 5.513618 5.254127 20 H 4.398234 5.687489 6.307145 6.234729 6.105995 21 H 4.675787 5.322485 6.055800 5.961365 5.284952 22 C 4.912403 5.561492 6.466644 5.813894 5.810565 23 H 5.901301 6.392793 7.327530 6.674484 6.430882 24 H 5.226576 6.160436 7.009439 6.329700 6.620095 25 C 4.666130 4.821114 5.843974 4.842109 5.038124 26 H 4.874978 4.614296 5.682662 4.709033 4.493278 27 H 5.609581 5.693425 6.737091 5.554196 5.907651 28 C 3.542778 3.770567 4.735246 3.623907 4.386484 29 H 4.127145 4.483910 5.375701 4.128452 5.263682 30 H 3.570742 3.152942 4.195052 2.843987 3.632857 11 12 13 14 15 11 H 0.000000 12 H 1.770369 0.000000 13 C 2.175881 2.170518 0.000000 14 H 2.483332 2.522733 1.105402 0.000000 15 H 2.523546 3.086889 1.106947 1.769999 0.000000 16 C 3.491627 2.775326 1.535813 2.174526 2.173167 17 H 4.325840 3.836167 2.183300 2.615062 2.409149 18 H 3.898964 2.773880 2.177535 2.399913 3.067502 19 C 6.356232 5.120891 4.822014 5.469668 5.333162 20 H 7.196161 6.088926 5.608168 6.309451 5.959592 21 H 6.355901 5.146485 4.588263 5.055190 5.124412 22 C 6.899591 5.404462 5.680143 6.253633 6.375700 23 H 7.501534 5.936259 6.175805 6.589055 6.933523 24 H 7.705788 6.261355 6.572209 7.229884 7.190845 25 C 6.060547 4.442637 5.275911 5.833951 6.105324 26 H 5.480054 3.775057 4.665830 5.060627 5.607230 27 H 6.872016 5.200051 6.265339 6.764352 7.136546 28 C 5.358528 3.957591 4.933569 5.695192 5.632430 29 H 6.159849 4.828912 5.949112 6.733082 6.605417 30 H 4.511698 3.084208 4.437846 5.138818 5.208979 16 17 18 19 20 16 C 0.000000 17 H 1.108462 0.000000 18 H 1.112802 1.770607 0.000000 19 C 3.355128 3.474129 3.256760 0.000000 20 H 4.147843 4.064605 4.211223 1.106834 0.000000 21 H 3.057016 2.959732 2.796074 1.106499 1.769872 22 C 4.329711 4.697098 3.941879 1.550793 2.196567 23 H 4.790258 5.058857 4.200737 2.180777 2.756006 24 H 5.238011 5.568922 4.970351 2.175608 2.327402 25 C 4.215567 4.911092 3.751900 2.600031 3.469315 26 H 3.692901 4.450216 3.015801 2.896154 3.935723 27 H 5.271916 5.983056 4.725328 3.533890 4.285653 28 C 4.137502 4.964139 4.028189 3.123311 3.856874 29 H 5.217744 6.032509 5.130051 3.926433 4.486060 30 H 3.953648 4.935729 3.825858 3.852956 4.707321 21 22 23 24 25 21 H 0.000000 22 C 2.204886 0.000000 23 H 2.351850 1.104721 0.000000 24 H 3.020405 1.105917 1.771549 0.000000 25 C 3.185882 1.545597 2.171975 2.171398 0.000000 26 H 3.124654 2.167139 2.450991 3.072700 1.107370 27 H 4.103213 2.170287 2.494727 2.457049 1.104814 28 C 3.920027 2.621849 3.550883 2.928174 1.554537 29 H 4.827031 3.203406 4.115092 3.160701 2.197411 30 H 4.464705 3.474996 4.276671 3.955757 2.178760 26 27 28 29 30 26 H 0.000000 27 H 1.771994 0.000000 28 C 2.172433 2.181704 0.000000 29 H 3.006794 2.338800 1.103446 0.000000 30 H 2.294648 2.725602 1.108487 1.766033 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7135300 0.6802583 0.6035405 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1459476252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000187 0.000031 -0.000111 Rot= 1.000000 -0.000053 -0.000032 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675232062337E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.42D-03 Max=6.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.05D-03 Max=1.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=5.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.21D-05 Max=1.65D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.82D-07 Max=7.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=8.17D-08 Max=1.03D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-08 Max=1.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=9.77D-09 NDo= 93 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 -0.043776970 -0.005993749 0.004361520 2 6 0.025939029 -0.008785977 0.000703956 3 6 0.001430315 0.011702095 -0.001462238 4 6 -0.001096999 0.006200254 0.003513267 5 1 -0.005169071 -0.001331803 -0.000112277 6 1 -0.001939203 0.002758495 -0.000892734 7 6 0.015684428 -0.004043765 0.001746423 8 1 0.001722828 0.000045117 -0.000293171 9 1 0.000609551 -0.000288207 0.000344760 10 6 0.005939139 -0.001805260 -0.002816474 11 1 0.000482840 -0.000517975 -0.000649927 12 1 0.000149938 0.000132336 0.000037111 13 6 -0.000183022 -0.001428648 -0.001948837 14 1 -0.000149844 -0.000302021 -0.000078958 15 1 -0.000143002 -0.000246061 -0.000096734 16 6 -0.002948640 0.005275008 -0.002778732 17 1 -0.000590446 0.000638378 0.000092352 18 1 -0.000248792 0.000351887 -0.000153949 19 6 0.002090970 -0.000673637 0.003369414 20 1 -0.000045560 -0.000152591 0.000105538 21 1 0.000515932 0.000085670 0.000298143 22 6 0.001845933 -0.001797480 -0.000164018 23 1 0.000353579 -0.000274648 0.000005771 24 1 0.000050387 -0.000244237 -0.000091460 25 6 -0.000792118 0.000105883 -0.001691090 26 1 -0.000044904 0.000108521 -0.000165827 27 1 -0.000197977 -0.000067019 -0.000000899 28 6 -0.000943221 0.000850053 -0.000917000 29 1 0.000577347 0.000648569 -0.001186883 30 1 0.000877554 -0.000949187 0.000922950 ------------------------------------------------------------------- Cartesian Forces: Max 0.043776970 RMS 0.006107987 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 = 0.000001053 at pt 29 Maximum DWI gradient std dev = 0.001720262 at pt 47 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.10455 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978991 -1.036006 -0.848622 2 6 0 -0.952781 -0.809642 -0.967205 3 6 0 -0.488232 0.530557 -0.566088 4 6 0 0.842850 0.442905 -0.781005 5 1 0 1.427750 -1.498989 -1.719799 6 1 0 -0.993130 -1.039580 -2.036457 7 6 0 -2.232022 -1.298931 -0.272168 8 1 0 -3.021956 -1.398391 -1.045884 9 1 0 -2.078870 -2.313523 0.137526 10 6 0 -2.764424 -0.371155 0.844647 11 1 0 -3.802015 -0.653263 1.101080 12 1 0 -2.164540 -0.526592 1.761943 13 6 0 -2.709550 1.109674 0.444307 14 1 0 -3.144965 1.737737 1.243045 15 1 0 -3.333091 1.275480 -0.455148 16 6 0 -1.268258 1.556980 0.160313 17 1 0 -1.266083 2.512575 -0.401424 18 1 0 -0.748817 1.771290 1.121116 19 6 0 2.000231 1.326566 -0.569483 20 1 0 2.524897 1.547974 -1.518740 21 1 0 1.682174 2.303487 -0.158172 22 6 0 2.947695 0.591133 0.412351 23 1 0 3.431972 1.330802 1.074883 24 1 0 3.757793 0.109811 -0.166590 25 6 0 2.250645 -0.480019 1.280864 26 1 0 1.561497 0.031303 1.980924 27 1 0 3.011639 -0.983844 1.903696 28 6 0 1.442151 -1.553355 0.499895 29 1 0 2.037696 -2.475472 0.388344 30 1 0 0.554891 -1.834479 1.102241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.948601 0.000000 3 C 2.164876 1.474053 0.000000 4 C 1.486702 2.197233 1.351168 0.000000 5 H 1.083830 2.590082 3.020115 2.234814 0.000000 6 H 2.302222 1.094440 2.209578 2.672965 2.484349 7 C 3.272925 1.535884 2.544448 3.570399 3.940761 8 H 4.022165 2.152743 3.220372 4.289203 4.501574 9 H 3.457608 2.179488 3.333765 4.120443 4.050865 10 C 4.162013 2.599448 2.825651 4.039538 5.042095 11 H 5.177436 3.524257 3.893845 5.130166 6.001921 12 H 4.117808 2.999454 3.057335 4.055972 5.096335 13 C 4.458805 2.960131 2.508092 3.816480 5.348433 14 H 5.392193 4.022439 3.433435 4.655754 6.337553 15 H 4.908344 3.205591 2.942863 4.270580 5.653551 16 C 3.576543 2.640402 1.479744 2.565935 4.488010 17 H 4.222887 3.384581 2.135547 2.979130 5.008742 18 H 3.840066 3.326244 2.110446 2.813553 4.847987 19 C 2.588938 3.666312 2.612679 1.471438 3.103986 20 H 3.084775 4.237544 3.319884 2.143528 3.244709 21 H 3.481868 4.158015 2.832021 2.134046 4.118523 22 C 2.848408 4.367957 3.573039 2.424137 3.350359 23 H 3.913919 5.289392 4.324486 3.306997 4.453635 24 H 3.082175 4.865786 4.285482 2.997557 3.229519 25 C 2.541837 3.927391 3.454554 2.661762 3.274055 26 H 3.079739 3.964877 3.307252 2.883422 4.006874 27 H 3.421934 4.897861 4.543384 3.734552 3.987957 28 C 1.516795 2.905372 3.034038 2.446409 2.220407 29 H 2.173247 3.681773 4.040725 3.363326 2.402045 30 H 2.150183 2.757892 3.076494 2.969177 2.972936 6 7 8 9 10 6 H 0.000000 7 C 2.171367 0.000000 8 H 2.286070 1.110191 0.000000 9 H 2.743714 1.104854 1.768428 0.000000 10 C 3.447468 1.546447 2.166944 2.177797 0.000000 11 H 4.228854 2.183477 2.402740 2.579560 1.105412 12 H 4.007892 2.176848 3.062530 2.416442 1.107002 13 C 3.703995 2.557880 2.934051 3.494303 1.534972 14 H 4.806144 3.514355 3.884537 4.332602 2.179669 15 H 3.651774 2.805963 2.755967 3.847762 2.173535 16 C 3.412274 3.045015 3.642058 3.954543 2.534666 17 H 3.919903 3.934123 4.335213 4.923648 3.480462 18 H 4.234495 3.683395 4.462054 4.407062 2.954518 19 C 4.087893 4.989349 5.733647 5.512638 5.252043 20 H 4.397724 5.682173 6.298590 6.232901 6.102915 21 H 4.675607 5.320841 6.051510 5.962355 5.285035 22 C 4.917925 5.556112 6.459209 5.811963 5.808716 23 H 5.905986 6.388339 7.321156 6.673015 6.430007 24 H 5.233428 6.154152 7.000916 6.327059 6.617646 25 C 4.673307 4.814233 5.835879 4.838767 5.035182 26 H 4.879781 4.608334 5.675706 4.706230 4.490734 27 H 5.618371 5.685917 6.728755 5.549837 5.904226 28 C 3.553539 3.763026 4.726701 3.620326 4.383118 29 H 4.138521 4.477836 5.368165 4.127379 5.262768 30 H 3.588824 3.153205 4.195051 2.845498 3.636692 11 12 13 14 15 11 H 0.000000 12 H 1.770342 0.000000 13 C 2.175495 2.170384 0.000000 14 H 2.483696 2.521443 1.105456 0.000000 15 H 2.522257 3.086822 1.106940 1.770010 0.000000 16 C 3.491439 2.776656 1.535597 2.174170 2.172918 17 H 4.325620 3.837175 2.183342 2.614355 2.409525 18 H 3.898830 2.774021 2.177218 2.399483 3.067395 19 C 6.354255 5.120064 4.822535 5.470591 5.334792 20 H 7.192962 6.087489 5.607592 6.309581 5.959992 21 H 6.356447 5.147174 4.590796 5.058138 5.128146 22 C 6.897931 5.404225 5.681049 6.255019 6.377238 23 H 7.501184 5.936574 6.177767 6.591660 6.936147 24 H 7.703243 6.260852 6.572628 7.230856 7.191848 25 C 6.057807 4.441561 5.275461 5.833737 6.105213 26 H 5.478140 3.773931 4.665396 5.060353 5.607087 27 H 6.868723 5.198269 6.264554 6.763671 7.136126 28 C 5.354704 3.956668 4.932690 5.694312 5.631816 29 H 6.158787 4.831531 5.949180 6.733619 6.605034 30 H 4.514189 3.088864 4.444940 5.144851 5.216676 16 17 18 19 20 16 C 0.000000 17 H 1.108473 0.000000 18 H 1.113055 1.770648 0.000000 19 C 3.356890 3.479033 3.257786 0.000000 20 H 4.148171 4.068216 4.211403 1.106971 0.000000 21 H 3.060025 2.965655 2.798130 1.106666 1.769781 22 C 4.332510 4.702137 3.944531 1.550015 2.196228 23 H 4.793720 5.064364 4.204184 2.180329 2.756234 24 H 5.240453 5.573845 4.972749 2.175279 2.327371 25 C 4.217544 4.914579 3.753757 2.598122 3.467817 26 H 3.694568 4.452808 3.017347 2.893919 3.933965 27 H 5.273774 5.986437 4.726968 3.532358 4.284868 28 C 4.139543 4.967765 4.029829 3.122333 3.855576 29 H 5.219387 6.034841 5.131920 3.921012 4.479113 30 H 3.963975 4.947103 3.834264 3.856925 4.710780 21 22 23 24 25 21 H 0.000000 22 C 2.204358 0.000000 23 H 2.351240 1.104800 0.000000 24 H 3.020013 1.105939 1.771506 0.000000 25 C 3.184633 1.545173 2.171873 2.171293 0.000000 26 H 3.122998 2.166881 2.451180 3.072734 1.107456 27 H 4.101868 2.169966 2.494233 2.457420 1.104931 28 C 3.919935 2.621670 3.550825 2.927887 1.554228 29 H 4.823228 3.198866 4.111334 3.154422 2.196309 30 H 4.470142 3.476355 4.277539 3.955853 2.177624 26 27 28 29 30 26 H 0.000000 27 H 1.771835 0.000000 28 C 2.172286 2.181351 0.000000 29 H 3.007823 2.338763 1.103367 0.000000 30 H 2.294881 2.720573 1.108639 1.766135 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7124697 0.6815325 0.6041937 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2315588460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000159 0.000017 -0.000103 Rot= 1.000000 -0.000051 -0.000030 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643321069298E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.40D-03 Max=6.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=5.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.05D-05 Max=1.08D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.13D-05 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.51D-07 Max=7.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=7.22D-08 Max=8.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.03D-08 Max=1.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-09 Max=1.27D-08 NDo= 93 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 -0.044522217 -0.005763582 0.004685636 2 6 0.026160627 -0.008259205 0.001145115 3 6 0.001126493 0.011859489 -0.001449808 4 6 -0.001004354 0.005985088 0.003433991 5 1 -0.005052875 -0.001276244 -0.000021015 6 1 -0.001720013 0.002584847 -0.000709965 7 6 0.016369939 -0.004096994 0.001781237 8 1 0.001792567 0.000006653 -0.000296379 9 1 0.000707017 -0.000287926 0.000347127 10 6 0.006302007 -0.001952014 -0.002970123 11 1 0.000516496 -0.000554286 -0.000681455 12 1 0.000166698 0.000136988 0.000034368 13 6 -0.000251514 -0.001524807 -0.002051686 14 1 -0.000170790 -0.000327153 -0.000083158 15 1 -0.000152814 -0.000265011 -0.000104004 16 6 -0.003146594 0.005561333 -0.002809611 17 1 -0.000619812 0.000653361 0.000077521 18 1 -0.000269477 0.000392506 -0.000159544 19 6 0.002209039 -0.000778788 0.003265483 20 1 -0.000023287 -0.000146488 0.000109255 21 1 0.000514462 0.000068054 0.000300775 22 6 0.001952474 -0.001933011 -0.000186322 23 1 0.000365334 -0.000292047 0.000006729 24 1 0.000056236 -0.000260099 -0.000093846 25 6 -0.000977431 0.000032277 -0.001902163 26 1 -0.000055715 0.000109469 -0.000185390 27 1 -0.000227170 -0.000094176 -0.000020503 28 6 -0.001533514 0.000749346 -0.001119780 29 1 0.000572745 0.000692893 -0.001304569 30 1 0.000915443 -0.001020474 0.000962083 ------------------------------------------------------------------- Cartesian Forces: Max 0.044522217 RMS 0.006202018 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 = 0.000001023 at pt 29 Maximum DWI gradient std dev = 0.001489263 at pt 47 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.27993 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960104 -1.038388 -0.846578 2 6 0 -0.941729 -0.813006 -0.966606 3 6 0 -0.487807 0.535598 -0.566695 4 6 0 0.842434 0.445391 -0.779571 5 1 0 1.402707 -1.505264 -1.719709 6 1 0 -1.001248 -1.027114 -2.039917 7 6 0 -2.224981 -1.300670 -0.271405 8 1 0 -3.012799 -1.398471 -1.047380 9 1 0 -2.075063 -2.314969 0.139282 10 6 0 -2.761689 -0.372010 0.843363 11 1 0 -3.799341 -0.656141 1.097585 12 1 0 -2.163653 -0.525893 1.762112 13 6 0 -2.709671 1.109009 0.443419 14 1 0 -3.145881 1.736029 1.242617 15 1 0 -3.333884 1.274098 -0.455691 16 6 0 -1.269627 1.559387 0.159121 17 1 0 -1.269271 2.515895 -0.401078 18 1 0 -0.750224 1.773369 1.120300 19 6 0 2.001187 1.326212 -0.568130 20 1 0 2.524833 1.547250 -1.518186 21 1 0 1.684752 2.303782 -0.156659 22 6 0 2.948540 0.590286 0.412266 23 1 0 3.433834 1.329289 1.074919 24 1 0 3.758090 0.108462 -0.167066 25 6 0 2.250190 -0.480024 1.280016 26 1 0 1.561188 0.031855 1.979943 27 1 0 3.010420 -0.984391 1.903542 28 6 0 1.441380 -1.553057 0.499384 29 1 0 2.040578 -2.471930 0.381504 30 1 0 0.559522 -1.839796 1.107188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.918899 0.000000 3 C 2.156899 1.478075 0.000000 4 C 1.489945 2.191297 1.350183 0.000000 5 H 1.084541 2.557884 3.011412 2.236698 0.000000 6 H 2.295885 1.096076 2.208183 2.675052 2.471874 7 C 3.247211 1.538783 2.544965 3.565949 3.911466 8 H 3.994239 2.153747 3.216716 4.281865 4.467676 9 H 3.437124 2.182505 3.338191 4.120154 4.025712 10 C 4.141462 2.604365 2.825342 4.036306 5.019542 11 H 5.155405 3.528659 3.893112 5.126710 5.976576 12 H 4.101923 3.003570 3.059177 4.054640 5.079485 13 C 4.443271 2.967816 2.507152 3.814911 5.331529 14 H 5.377847 4.029457 3.432200 4.654207 6.322263 15 H 4.892721 3.215499 2.942424 4.270045 5.635414 16 C 3.568132 2.646323 1.478579 2.565722 4.479225 17 H 4.219183 3.392445 2.135343 2.981533 5.004795 18 H 3.834032 3.328841 2.108765 2.812400 4.842540 19 C 2.598600 3.660026 2.611544 1.470803 3.114734 20 H 3.095958 4.229906 3.317345 2.142455 3.258468 21 H 3.488725 4.155573 2.831010 2.133340 4.126924 22 C 2.862017 4.359439 3.573491 2.424284 3.365448 23 H 3.926498 5.282311 4.324825 3.306927 4.468793 24 H 3.099311 4.855581 4.285999 2.998289 3.250022 25 C 2.549214 3.917466 3.455207 2.660840 3.281417 26 H 3.081548 3.957339 3.307189 2.881412 4.009398 27 H 3.430724 4.887392 4.544230 3.734104 3.997999 28 C 1.519251 2.894134 3.036572 2.447092 2.219945 29 H 2.175006 3.669276 4.041910 3.360715 2.399254 30 H 2.149400 2.758383 3.088896 2.976908 2.968875 6 7 8 9 10 6 H 0.000000 7 C 2.167946 0.000000 8 H 2.273626 1.110118 0.000000 9 H 2.749647 1.104510 1.768470 0.000000 10 C 3.441166 1.546988 2.166007 2.177677 0.000000 11 H 4.220292 2.183612 2.402202 2.577439 1.105477 12 H 4.007223 2.176977 3.061974 2.417068 1.106990 13 C 3.694414 2.559776 2.932887 3.495548 1.534952 14 H 4.796815 3.515943 3.884184 4.332965 2.179641 15 H 3.639579 2.809459 2.756050 3.849679 2.173619 16 C 3.405552 3.045977 3.639123 3.957241 2.534705 17 H 3.912868 3.936542 4.333573 4.927326 3.480796 18 H 4.229975 3.682589 4.458548 4.408186 2.953868 19 C 4.088877 4.984882 5.726573 5.511302 5.249882 20 H 4.396908 5.676781 6.290016 6.230809 6.099819 21 H 4.675054 5.318952 6.047070 5.962940 5.284955 22 C 4.922399 5.550534 6.451611 5.809614 5.806770 23 H 5.909721 6.383687 7.314637 6.671131 6.429040 24 H 5.239122 6.147656 6.992191 6.323966 6.615085 25 C 4.679008 4.807028 5.827467 4.834885 5.032024 26 H 4.883315 4.602093 5.668498 4.702971 4.488005 27 H 5.625493 5.678014 6.720013 5.544835 5.900528 28 C 3.562457 3.754998 4.717636 3.616014 4.379382 29 H 4.147708 4.471367 5.360097 4.125749 5.261629 30 H 3.605652 3.153511 4.195046 2.846695 3.640666 11 12 13 14 15 11 H 0.000000 12 H 1.770320 0.000000 13 C 2.175102 2.170252 0.000000 14 H 2.484053 2.520107 1.105509 0.000000 15 H 2.520940 3.086756 1.106931 1.770022 0.000000 16 C 3.491236 2.777995 1.535380 2.173820 2.172681 17 H 4.325396 3.838200 2.183404 2.613730 2.409910 18 H 3.898737 2.774223 2.176919 2.399068 3.067298 19 C 6.352200 5.119200 4.823131 5.471659 5.336510 20 H 7.189740 6.086064 5.607137 6.309886 5.960543 21 H 6.356850 5.147715 4.593314 5.061159 5.131898 22 C 6.896168 5.403930 5.682024 6.256530 6.378855 23 H 7.500751 5.936817 6.179804 6.594407 6.938863 24 H 7.700566 6.260286 6.573106 7.231942 7.192920 25 C 6.054843 4.440330 5.274955 5.833513 6.105039 26 H 5.476053 3.772661 4.664912 5.060074 5.606889 27 H 6.865141 5.196273 6.263683 6.762954 7.135611 28 C 5.350463 3.955478 4.931628 5.693280 5.630996 29 H 6.157476 4.834117 5.949103 6.734076 6.604427 30 H 4.516727 3.093695 4.452378 5.151202 5.224705 16 17 18 19 20 16 C 0.000000 17 H 1.108481 0.000000 18 H 1.113298 1.770691 0.000000 19 C 3.358793 3.484128 3.258988 0.000000 20 H 4.148666 4.072030 4.211738 1.107100 0.000000 21 H 3.063038 2.971698 2.800191 1.106834 1.769698 22 C 4.335455 4.707380 3.947385 1.549271 2.195894 23 H 4.797310 5.070089 4.207803 2.179931 2.756444 24 H 5.243045 5.578965 4.975351 2.174966 2.327350 25 C 4.219563 4.918151 3.755765 2.596177 3.466295 26 H 3.696249 4.455470 3.019020 2.891649 3.932167 27 H 5.275662 5.989911 4.728758 3.530807 4.284066 28 C 4.141575 4.971401 4.031597 3.121404 3.854395 29 H 5.220960 6.037046 5.133902 3.915257 4.471815 30 H 3.974804 4.958971 3.843250 3.861178 4.714564 21 22 23 24 25 21 H 0.000000 22 C 2.203838 0.000000 23 H 2.350682 1.104874 0.000000 24 H 3.019646 1.105961 1.771465 0.000000 25 C 3.183289 1.544748 2.171795 2.171204 0.000000 26 H 3.121215 2.166611 2.451369 3.072767 1.107539 27 H 4.100475 2.169641 2.493794 2.457795 1.105043 28 C 3.919800 2.621649 3.550920 2.927789 1.554014 29 H 4.819092 3.194136 4.107463 3.147888 2.195211 30 H 4.475789 3.477876 4.278529 3.956042 2.176513 26 27 28 29 30 26 H 0.000000 27 H 1.771685 0.000000 28 C 2.172177 2.181038 0.000000 29 H 3.008946 2.338796 1.103295 0.000000 30 H 2.295237 2.715290 1.108746 1.766277 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7115167 0.6828398 0.6048592 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3243792823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000130 0.000002 -0.000097 Rot= 1.000000 -0.000048 -0.000028 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611268583271E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.38D-03 Max=5.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.97D-04 Max=1.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.94D-04 Max=4.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.73D-05 Max=9.04D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.05D-05 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.04D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.18D-07 Max=6.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=6.32D-08 Max=6.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=8.97D-09 Max=1.06D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.01D-09 Max=8.59D-09 NDo= 93 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 -0.044648381 -0.005483812 0.004979569 2 6 0.025958690 -0.007608066 0.001598475 3 6 0.000849701 0.011936694 -0.001425544 4 6 -0.000941305 0.005729272 0.003332518 5 1 -0.004870082 -0.001209123 0.000067764 6 1 -0.001483628 0.002380372 -0.000537087 7 6 0.016916458 -0.004115688 0.001816292 8 1 0.001844164 -0.000040141 -0.000293145 9 1 0.000806189 -0.000284811 0.000349301 10 6 0.006628271 -0.002092836 -0.003097148 11 1 0.000547909 -0.000587950 -0.000706416 12 1 0.000184269 0.000140724 0.000030954 13 6 -0.000324166 -0.001620431 -0.002145273 14 1 -0.000192368 -0.000351593 -0.000087512 15 1 -0.000161638 -0.000284038 -0.000111382 16 6 -0.003329477 0.005818495 -0.002818751 17 1 -0.000646730 0.000663106 0.000059995 18 1 -0.000290201 0.000433937 -0.000164124 19 6 0.002308134 -0.000892020 0.003124067 20 1 -0.000001693 -0.000141341 0.000110706 21 1 0.000509906 0.000048986 0.000300216 22 6 0.002041516 -0.002071282 -0.000217029 23 1 0.000373722 -0.000309119 0.000007434 24 1 0.000061810 -0.000275585 -0.000095375 25 6 -0.001179990 -0.000055132 -0.002104649 26 1 -0.000067221 0.000109944 -0.000204362 27 1 -0.000257149 -0.000122910 -0.000041016 28 6 -0.002137685 0.000637519 -0.001304505 29 1 0.000558031 0.000731228 -0.001411302 30 1 0.000942945 -0.001084399 0.000987330 ------------------------------------------------------------------- Cartesian Forces: Max 0.044648381 RMS 0.006219298 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 = 0.000001006 at pt 29 Maximum DWI gradient std dev = 0.001304918 at pt 47 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.45531 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941161 -1.040657 -0.844402 2 6 0 -0.930774 -0.816092 -0.965813 3 6 0 -0.487493 0.540691 -0.567295 4 6 0 0.842037 0.447777 -0.778175 5 1 0 1.378558 -1.511212 -1.719169 6 1 0 -1.008208 -1.015637 -2.042513 7 6 0 -2.217687 -1.302423 -0.270620 8 1 0 -3.003365 -1.398811 -1.048851 9 1 0 -2.070725 -2.316403 0.141063 10 6 0 -2.758804 -0.372930 0.842022 11 1 0 -3.796495 -0.659202 1.093957 12 1 0 -2.162669 -0.525172 1.762264 13 6 0 -2.709826 1.108299 0.442487 14 1 0 -3.146913 1.734187 1.242163 15 1 0 -3.334724 1.272609 -0.456276 16 6 0 -1.271081 1.561914 0.157921 17 1 0 -1.272614 2.519276 -0.400825 18 1 0 -0.751746 1.775674 1.119456 19 6 0 2.002187 1.325807 -0.566835 20 1 0 2.524875 1.546543 -1.517626 21 1 0 1.687320 2.303980 -0.155145 22 6 0 2.949425 0.589374 0.412165 23 1 0 3.435744 1.327680 1.074959 24 1 0 3.758416 0.107026 -0.167551 25 6 0 2.249642 -0.480068 1.279079 26 1 0 1.560815 0.032413 1.978860 27 1 0 3.009039 -0.985089 1.903282 28 6 0 1.440346 -1.552807 0.498796 29 1 0 2.043385 -2.468189 0.374110 30 1 0 0.564293 -1.845456 1.112264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.889263 0.000000 3 C 2.149070 1.481950 0.000000 4 C 1.493201 2.185277 1.349353 0.000000 5 H 1.085336 2.526609 3.003210 2.238518 0.000000 6 H 2.288261 1.097769 2.206710 2.676479 2.459024 7 C 3.221191 1.541414 2.545320 3.561281 3.882637 8 H 3.966026 2.154551 3.212970 4.274374 4.434322 9 H 3.416157 2.185314 3.342361 4.119451 4.000794 10 C 4.120635 2.608899 2.824842 4.032946 4.997315 11 H 5.133043 3.532651 3.892171 5.123111 5.951536 12 H 4.085853 3.007425 3.060902 4.053235 5.062898 13 C 4.427618 2.975166 2.506113 3.813402 5.315024 14 H 5.363382 4.036131 3.430902 4.652777 6.307297 15 H 4.876991 3.225101 2.941897 4.269579 5.617792 16 C 3.559782 2.652075 1.477445 2.565705 4.470812 17 H 4.215529 3.400109 2.135164 2.984166 5.001157 18 H 3.828106 3.331314 2.107164 2.811486 4.837314 19 C 2.608251 3.653653 2.610539 1.470221 3.124974 20 H 3.107247 4.222328 3.315001 2.141499 3.271777 21 H 3.495487 4.152885 2.829994 2.132641 4.134875 22 C 2.875601 4.350874 3.574089 2.424467 3.379743 23 H 3.939024 5.275130 4.325290 3.306909 4.483132 24 H 3.116446 4.845398 4.286678 2.999040 3.269547 25 C 2.556473 3.907365 3.455858 2.659801 3.288090 26 H 3.083222 3.949567 3.307086 2.879308 4.011411 27 H 3.439328 4.876720 4.545051 3.733526 4.007172 28 C 1.521730 2.882714 3.039054 2.447645 2.219215 29 H 2.176584 3.656562 4.042888 3.357657 2.395750 30 H 2.149016 2.759207 3.101752 2.984932 2.965090 6 7 8 9 10 6 H 0.000000 7 C 2.164415 0.000000 8 H 2.261601 1.110056 0.000000 9 H 2.754803 1.104190 1.768527 0.000000 10 C 3.434852 1.547494 2.165096 2.177587 0.000000 11 H 4.211773 2.183675 2.401603 2.575384 1.105543 12 H 4.006203 2.177099 3.061434 2.417696 1.106978 13 C 3.685354 2.561699 2.931869 3.496840 1.534948 14 H 4.787973 3.517524 3.883945 4.333346 2.179606 15 H 3.628346 2.813011 2.756343 3.851690 2.173721 16 C 3.399233 3.046988 3.636344 3.959932 2.534746 17 H 3.906489 3.938972 4.332071 4.930965 3.481133 18 H 4.225546 3.681844 4.455188 4.409315 2.953261 19 C 4.089311 4.980228 5.719391 5.509576 5.247630 20 H 4.395787 5.671290 6.281425 6.228414 6.096686 21 H 4.674172 5.316818 6.042508 5.963102 5.284715 22 C 4.925887 5.544739 6.443846 5.806801 5.804712 23 H 5.912569 6.378817 7.307971 6.668786 6.427967 24 H 5.243717 6.140927 6.983260 6.320375 6.612395 25 C 4.683310 4.799465 5.818714 4.830402 5.028621 26 H 4.885666 4.595544 5.661023 4.699204 4.485066 27 H 5.631031 5.669675 6.710832 5.539117 5.896527 28 C 3.569625 3.746452 4.708025 3.610910 4.375246 29 H 4.154780 4.464462 5.351455 4.123500 5.260235 30 H 3.621323 3.153834 4.195008 2.847515 3.644769 11 12 13 14 15 11 H 0.000000 12 H 1.770307 0.000000 13 C 2.174701 2.170120 0.000000 14 H 2.484399 2.518720 1.105560 0.000000 15 H 2.519593 3.086690 1.106920 1.770035 0.000000 16 C 3.491023 2.779348 1.535165 2.173478 2.172455 17 H 4.325168 3.839247 2.183486 2.613192 2.410301 18 H 3.898689 2.774491 2.176638 2.398668 3.067212 19 C 6.350056 5.118286 4.823806 5.472886 5.338322 20 H 7.186473 6.084632 5.606799 6.310375 5.961242 21 H 6.357117 5.148104 4.595836 5.064281 5.135692 22 C 6.894289 5.403562 5.683073 6.258181 6.380559 23 H 7.500223 5.936975 6.181923 6.597316 6.941682 24 H 7.697740 6.259642 6.573648 7.233155 7.194066 25 C 6.051623 4.438917 5.274383 5.833275 6.104792 26 H 5.473770 3.771226 4.664370 5.059789 5.606629 27 H 6.861232 5.194032 6.262716 6.762196 7.134988 28 C 5.345770 3.953998 4.930374 5.692089 5.629959 29 H 6.155876 4.836649 5.948862 6.734440 6.603573 30 H 4.519293 3.098705 4.460171 5.157885 5.233067 16 17 18 19 20 16 C 0.000000 17 H 1.108486 0.000000 18 H 1.113531 1.770735 0.000000 19 C 3.360848 3.489448 3.260384 0.000000 20 H 4.149334 4.076073 4.212238 1.107218 0.000000 21 H 3.066074 2.977905 2.802277 1.107002 1.769623 22 C 4.338564 4.712863 3.950472 1.548558 2.195566 23 H 4.801044 5.076068 4.211621 2.179581 2.756643 24 H 5.245805 5.584320 4.978186 2.174671 2.327345 25 C 4.221632 4.921832 3.757949 2.594189 3.464746 26 H 3.697949 4.458218 3.020840 2.889332 3.930321 27 H 5.277588 5.993499 4.730718 3.529230 4.283245 28 C 4.143612 4.975071 4.033519 3.120521 3.853327 29 H 5.222466 6.039137 5.136017 3.909153 4.464143 30 H 3.986169 4.971373 3.852868 3.865723 4.718671 21 22 23 24 25 21 H 0.000000 22 C 2.203321 0.000000 23 H 2.350171 1.104943 0.000000 24 H 3.019304 1.105983 1.771424 0.000000 25 C 3.181844 1.544326 2.171740 2.171134 0.000000 26 H 3.119295 2.166328 2.451553 3.072800 1.107616 27 H 4.099028 2.169312 2.493410 2.458177 1.105151 28 C 3.919623 2.621786 3.551166 2.927886 1.553889 29 H 4.814612 3.189208 4.103471 3.141093 2.194114 30 H 4.481666 3.479567 4.279651 3.956329 2.175434 26 27 28 29 30 26 H 0.000000 27 H 1.771546 0.000000 28 C 2.172102 2.180753 0.000000 29 H 3.010167 2.338898 1.103235 0.000000 30 H 2.295743 2.709746 1.108808 1.766460 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7106679 0.6841818 0.6055370 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4243740229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000102 -0.000015 -0.000093 Rot= 1.000000 -0.000046 -0.000026 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.579442880734E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.36D-03 Max=5.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.93D-04 Max=1.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.81D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.44D-05 Max=7.48D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.83D-06 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.91D-06 Max=2.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.84D-07 Max=6.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=5.51D-08 Max=5.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.73D-09 Max=8.54D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044142303 -0.005163153 0.005239780 2 6 0.025328348 -0.006849515 0.002043851 3 6 0.000602719 0.011940705 -0.001392544 4 6 -0.000905629 0.005442204 0.003214938 5 1 -0.004631006 -0.001133899 0.000151038 6 1 -0.001243534 0.002157938 -0.000380113 7 6 0.017315501 -0.004106820 0.001856217 8 1 0.001876192 -0.000095324 -0.000282556 9 1 0.000905210 -0.000279164 0.000352438 10 6 0.006914826 -0.002225961 -0.003194400 11 1 0.000576782 -0.000618441 -0.000724108 12 1 0.000202638 0.000143654 0.000027001 13 6 -0.000399607 -0.001715932 -0.002230001 14 1 -0.000214313 -0.000375103 -0.000092173 15 1 -0.000169377 -0.000303269 -0.000118907 16 6 -0.003496503 0.006047788 -0.002810859 17 1 -0.000671527 0.000668197 0.000040169 18 1 -0.000310789 0.000475778 -0.000167954 19 6 0.002387798 -0.001011041 0.002952225 20 1 0.000018511 -0.000137690 0.000109819 21 1 0.000503195 0.000029115 0.000296651 22 6 0.002111520 -0.002213402 -0.000256123 23 1 0.000378787 -0.000325976 0.000007857 24 1 0.000066938 -0.000290828 -0.000096089 25 6 -0.001396946 -0.000155402 -0.002292594 26 1 -0.000079433 0.000110030 -0.000222419 27 1 -0.000287439 -0.000152383 -0.000061532 28 6 -0.002733505 0.000515053 -0.001463656 29 1 0.000533849 0.000762261 -0.001503205 30 1 0.000959098 -0.001139421 0.000997249 ------------------------------------------------------------------- Cartesian Forces: Max 0.044142303 RMS 0.006159589 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 = 0.000001006 at pt 29 Maximum DWI gradient std dev = 0.001167551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.63068 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922218 -1.042822 -0.842082 2 6 0 -0.919977 -0.818886 -0.964821 3 6 0 -0.487276 0.545865 -0.567890 4 6 0 0.841644 0.450077 -0.776806 5 1 0 1.355313 -1.516862 -1.718198 6 1 0 -1.014070 -1.005107 -2.044351 7 6 0 -2.210117 -1.304201 -0.269801 8 1 0 -2.993643 -1.399465 -1.050272 9 1 0 -2.065797 -2.317828 0.142899 10 6 0 -2.755750 -0.373922 0.840621 11 1 0 -3.793455 -0.662470 1.090190 12 1 0 -2.161568 -0.524425 1.762398 13 6 0 -2.710016 1.107534 0.441503 14 1 0 -3.148079 1.732192 1.241675 15 1 0 -3.335618 1.270992 -0.456912 16 6 0 -1.272631 1.564583 0.156705 17 1 0 -1.276142 2.522736 -0.400675 18 1 0 -0.753402 1.778239 1.118579 19 6 0 2.003237 1.325341 -0.565595 20 1 0 2.525018 1.545837 -1.517067 21 1 0 1.689898 2.304078 -0.153628 22 6 0 2.950352 0.588381 0.412043 23 1 0 3.437708 1.325953 1.075001 24 1 0 3.758774 0.105485 -0.168048 25 6 0 2.248987 -0.480160 1.278047 26 1 0 1.560371 0.032980 1.977667 27 1 0 3.007476 -0.985953 1.902913 28 6 0 1.439040 -1.552608 0.498133 29 1 0 2.046102 -2.464246 0.366147 30 1 0 0.569202 -1.851482 1.117449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.859811 0.000000 3 C 2.141443 1.485709 0.000000 4 C 1.496496 2.179204 1.348647 0.000000 5 H 1.086216 2.496336 2.995528 2.240296 0.000000 6 H 2.279493 1.099508 2.205213 2.677295 2.445863 7 C 3.194894 1.543711 2.545541 3.556373 3.854266 8 H 3.937576 2.155101 3.209186 4.266734 4.401513 9 H 3.394711 2.187870 3.346295 4.118298 3.976081 10 C 4.099556 2.612982 2.824161 4.029428 4.975410 11 H 5.110373 3.536157 3.891031 5.119334 5.926790 12 H 4.069617 3.010976 3.062518 4.051727 5.046576 13 C 4.411886 2.982126 2.504979 3.811931 5.298930 14 H 5.348838 4.042408 3.429544 4.651449 6.292674 15 H 4.861199 3.234328 2.941288 4.269163 5.600697 16 C 3.551548 2.657651 1.476349 2.565877 4.462808 17 H 4.211986 3.407572 2.135015 2.987040 4.997877 18 H 3.822339 3.333671 2.105646 2.810813 4.832357 19 C 2.617869 3.647228 2.609644 1.469692 3.134712 20 H 3.118609 4.214840 3.312822 2.140659 3.284629 21 H 3.502148 4.149987 2.828959 2.131949 4.142392 22 C 2.889114 4.342304 3.574823 2.424694 3.393247 23 H 3.951454 5.267886 4.325866 3.306946 4.496657 24 H 3.133525 4.835290 4.287511 2.999830 3.288100 25 C 2.563562 3.897118 3.456493 2.658642 3.294069 26 H 3.084732 3.941578 3.306927 2.877092 4.012914 27 H 3.447685 4.865871 4.545836 3.732815 4.015464 28 C 1.524193 2.871158 3.041495 2.448081 2.218200 29 H 2.177930 3.643667 4.043661 3.354152 2.391489 30 H 2.149026 2.760391 3.115090 2.993260 2.961560 6 7 8 9 10 6 H 0.000000 7 C 2.160790 0.000000 8 H 2.249982 1.110010 0.000000 9 H 2.759245 1.103898 1.768600 0.000000 10 C 3.428543 1.547957 2.164211 2.177526 0.000000 11 H 4.203299 2.183656 2.400925 2.573397 1.105611 12 H 4.004890 2.177209 3.060908 2.418315 1.106966 13 C 3.676813 2.563653 2.931021 3.498184 1.534959 14 H 4.779620 3.519093 3.883832 4.333741 2.179561 15 H 3.618035 2.816626 2.756876 3.853810 2.173840 16 C 3.393347 3.048066 3.633766 3.962628 2.534795 17 H 3.900773 3.941431 4.330756 4.934581 3.481477 18 H 4.221266 3.681176 4.452011 4.410454 2.952703 19 C 4.089236 4.975373 5.712117 5.507421 5.245273 20 H 4.394369 5.665676 6.272823 6.225670 6.093494 21 H 4.673006 5.314442 6.037860 5.962818 5.284317 22 C 4.928460 5.538702 6.435913 5.803469 5.802526 23 H 5.914602 6.373706 7.301161 6.665923 6.426774 24 H 5.247282 6.133941 6.974118 6.316230 6.609559 25 C 4.686304 4.791502 5.809592 4.825241 5.024940 26 H 4.886922 4.588654 5.653261 4.694866 4.481890 27 H 5.635078 5.660852 6.701173 5.532599 5.892183 28 C 3.575155 3.737349 4.697839 3.604947 4.370682 29 H 4.159837 4.457077 5.342193 4.120557 5.258550 30 H 3.635943 3.154139 4.194901 2.847884 3.648988 11 12 13 14 15 11 H 0.000000 12 H 1.770303 0.000000 13 C 2.174293 2.169988 0.000000 14 H 2.484727 2.517276 1.105610 0.000000 15 H 2.518216 3.086624 1.106908 1.770049 0.000000 16 C 3.490804 2.780721 1.534953 2.173145 2.172242 17 H 4.324937 3.840319 2.183588 2.612742 2.410698 18 H 3.898691 2.774833 2.176377 2.398281 3.067134 19 C 6.347807 5.117303 4.824566 5.474287 5.340238 20 H 7.183140 6.083170 5.606575 6.311055 5.962090 21 H 6.357252 5.148337 4.598385 5.067539 5.139558 22 C 6.892274 5.403103 5.684202 6.259989 6.382355 23 H 7.499585 5.937028 6.184136 6.600409 6.944618 24 H 7.694744 6.258903 6.574260 7.234509 7.195293 25 C 6.048110 4.437291 5.273736 5.833022 6.104460 26 H 5.471263 3.769598 4.663761 5.059497 5.606296 27 H 6.856955 5.191510 6.261639 6.761391 7.134243 28 C 5.340588 3.952203 4.928918 5.690732 5.628693 29 H 6.153946 4.839102 5.948440 6.734698 6.602449 30 H 4.521865 3.103892 4.468327 5.164914 5.241762 16 17 18 19 20 16 C 0.000000 17 H 1.108486 0.000000 18 H 1.113755 1.770781 0.000000 19 C 3.363074 3.495037 3.261996 0.000000 20 H 4.150180 4.080377 4.212917 1.107326 0.000000 21 H 3.069159 2.984332 2.804412 1.107170 1.769554 22 C 4.341860 4.718633 3.953827 1.547874 2.195244 23 H 4.804945 5.082351 4.215668 2.179280 2.756840 24 H 5.248759 5.589956 4.981290 2.174397 2.327364 25 C 4.223763 4.925650 3.760337 2.592150 3.463166 26 H 3.699677 4.461076 3.022830 2.886955 3.928415 27 H 5.279564 5.997233 4.732879 3.527621 4.282404 28 C 4.145674 4.978805 4.035629 3.119684 3.852368 29 H 5.223917 6.041135 5.138292 3.902685 4.456076 30 H 3.998109 4.984353 3.863180 3.870568 4.723099 21 22 23 24 25 21 H 0.000000 22 C 2.202804 0.000000 23 H 2.349701 1.105007 0.000000 24 H 3.018985 1.106002 1.771383 0.000000 25 C 3.180292 1.543909 2.171711 2.171089 0.000000 26 H 3.117223 2.166032 2.451730 3.072837 1.107688 27 H 4.097521 2.168982 2.493080 2.458569 1.105256 28 C 3.919407 2.622081 3.551558 2.928179 1.553842 29 H 4.809778 3.184071 4.099347 3.134027 2.193016 30 H 4.487792 3.481438 4.280914 3.956715 2.174396 26 27 28 29 30 26 H 0.000000 27 H 1.771420 0.000000 28 C 2.172057 2.180481 0.000000 29 H 3.011489 2.339068 1.103189 0.000000 30 H 2.296430 2.703938 1.108827 1.766683 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7099193 0.6855603 0.6062268 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5314703477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000074 -0.000033 -0.000090 Rot= 1.000000 -0.000044 -0.000024 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548207816059E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.34D-03 Max=6.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.23D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.73D-04 Max=3.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.18D-05 Max=7.50D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.20D-06 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.78D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.52D-07 Max=5.14D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.81D-08 Max=4.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=6.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042990147 -0.004807024 0.005461605 2 6 0.024264462 -0.005994324 0.002459526 3 6 0.000385451 0.011873822 -0.001353231 4 6 -0.000893444 0.005130212 0.003086154 5 1 -0.004345217 -0.001053282 0.000226262 6 1 -0.001011076 0.001928907 -0.000242776 7 6 0.017556073 -0.004077249 0.001905293 8 1 0.001886913 -0.000159196 -0.000263551 9 1 0.001002428 -0.000271235 0.000357619 10 6 0.007157904 -0.002349448 -0.003258139 11 1 0.000602765 -0.000645130 -0.000733679 12 1 0.000221802 0.000145907 0.000022637 13 6 -0.000476531 -0.001811518 -0.002306195 14 1 -0.000236354 -0.000397415 -0.000097322 15 1 -0.000175926 -0.000322834 -0.000126626 16 6 -0.003646748 0.006249747 -0.002790414 17 1 -0.000694412 0.000669064 0.000018314 18 1 -0.000331014 0.000517666 -0.000171330 19 6 0.002447805 -0.001133169 0.002755989 20 1 0.000036807 -0.000135923 0.000106578 21 1 0.000495087 0.000009081 0.000290239 22 6 0.002161008 -0.002360427 -0.000303230 23 1 0.000380593 -0.000342710 0.000007963 24 1 0.000071387 -0.000305987 -0.000096043 25 6 -0.001624676 -0.000267456 -0.002459476 26 1 -0.000092389 0.000109770 -0.000239273 27 1 -0.000317504 -0.000181678 -0.000081044 28 6 -0.003298954 0.000381227 -0.001590265 29 1 0.000501009 0.000784548 -0.001576282 30 1 0.000962898 -0.001183946 0.000990696 ------------------------------------------------------------------- Cartesian Forces: Max 0.042990147 RMS 0.006022361 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= -0.0001136668 Current lowest Hessian eigenvalue = 0.0000817284 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001016 at pt 29 Maximum DWI gradient std dev = 0.001080686 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.80606 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903340 -1.044886 -0.839600 2 6 0 -0.909413 -0.821363 -0.963625 3 6 0 -0.487144 0.551155 -0.568485 4 6 0 0.841242 0.452304 -0.775454 5 1 0 1.332967 -1.522244 -1.716814 6 1 0 -1.018914 -0.995456 -2.045532 7 6 0 -2.202239 -1.306018 -0.268933 8 1 0 -2.983619 -1.400506 -1.051611 9 1 0 -2.060204 -2.319250 0.144827 10 6 0 -2.752501 -0.374999 0.839156 11 1 0 -3.790190 -0.665971 1.086277 12 1 0 -2.160329 -0.523643 1.762512 13 6 0 -2.710247 1.106702 0.440455 14 1 0 -3.149399 1.730020 1.241143 15 1 0 -3.336571 1.269219 -0.457609 16 6 0 -1.274293 1.567420 0.155462 17 1 0 -1.279899 2.526299 -0.400642 18 1 0 -0.755216 1.781108 1.117656 19 6 0 2.004342 1.324806 -0.564409 20 1 0 2.525256 1.545112 -1.516513 21 1 0 1.692511 2.304074 -0.152105 22 6 0 2.951326 0.587291 0.411895 23 1 0 3.439734 1.324083 1.075043 24 1 0 3.759164 0.103813 -0.168557 25 6 0 2.248208 -0.480307 1.276915 26 1 0 1.559841 0.033564 1.976350 27 1 0 3.005706 -0.986998 1.902434 28 6 0 1.437451 -1.552465 0.497401 29 1 0 2.048713 -2.460092 0.357603 30 1 0 0.574244 -1.857905 1.122722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.830688 0.000000 3 C 2.134080 1.489380 0.000000 4 C 1.499849 2.173115 1.348042 0.000000 5 H 1.087177 2.467142 2.988385 2.242051 0.000000 6 H 2.269753 1.101281 2.203736 2.677552 2.432469 7 C 3.168355 1.545603 2.545658 3.551202 3.826329 8 H 3.908947 2.155338 3.205430 4.258959 4.369236 9 H 3.372787 2.190126 3.350008 4.116651 3.951523 10 C 4.078252 2.616531 2.823305 4.025715 4.953806 11 H 5.087416 3.539085 3.889697 5.115344 5.902309 12 H 4.053239 3.014175 3.064031 4.050083 5.030509 13 C 4.396121 2.988625 2.503753 3.810478 5.283251 14 H 5.334256 4.048222 3.428130 4.650208 6.278402 15 H 4.845394 3.243098 2.940602 4.268782 5.584124 16 C 3.543497 2.663039 1.475295 2.566237 4.455248 17 H 4.208631 3.414828 2.134906 2.990180 4.995005 18 H 3.816792 3.335921 2.104215 2.810385 4.827718 19 C 2.627427 3.640794 2.608842 1.469218 3.143958 20 H 3.130002 4.207474 3.310780 2.139931 3.297021 21 H 3.508699 4.146918 2.827896 2.131262 4.149494 22 C 2.902496 4.333782 3.575686 2.424969 3.405969 23 H 3.963731 5.260626 4.326543 3.307038 4.509381 24 H 3.150482 4.825318 4.288496 3.000674 3.305691 25 C 2.570418 3.886760 3.457103 2.657354 3.299350 26 H 3.086036 3.933391 3.306695 2.874744 4.013910 27 H 3.455726 4.854883 4.546576 3.731967 4.022872 28 C 1.526592 2.859524 3.043912 2.448413 2.216885 29 H 2.178987 3.630645 4.044233 3.350203 2.386432 30 H 2.149421 2.761974 3.128945 3.001904 2.958258 6 7 8 9 10 6 H 0.000000 7 C 2.157084 0.000000 8 H 2.238752 1.109986 0.000000 9 H 2.763039 1.103636 1.768687 0.000000 10 C 3.422237 1.548368 2.163349 2.177494 0.000000 11 H 4.194849 2.183538 2.400139 2.571480 1.105682 12 H 4.003328 2.177300 3.060390 2.418912 1.106955 13 C 3.668760 2.565642 2.930373 3.499586 1.534987 14 H 4.771731 3.520648 3.883864 4.334149 2.179502 15 H 3.608571 2.820310 2.757688 3.856054 2.173980 16 C 3.387908 3.049235 3.631447 3.965346 2.534862 17 H 3.895707 3.943946 4.329691 4.938194 3.481837 18 H 4.217179 3.680605 4.449064 4.411613 2.952204 19 C 4.088694 4.970298 5.704774 5.504788 5.242794 20 H 4.392663 5.659913 6.264225 6.222523 6.090215 21 H 4.671594 5.311826 6.033177 5.962061 5.283764 22 C 4.930197 5.532394 6.427812 5.799546 5.800189 23 H 5.915893 6.368325 7.294211 6.662469 6.425441 24 H 5.249901 6.126666 6.964761 6.311457 6.606552 25 C 4.688082 4.783087 5.800070 4.819310 5.020937 26 H 4.887166 4.581378 5.645187 4.689876 4.478440 27 H 5.637737 5.651487 6.690993 5.525172 5.887448 28 C 3.579176 3.727647 4.687046 3.598035 4.365652 29 H 4.162998 4.449161 5.332258 4.116832 5.256535 30 H 3.649630 3.154384 4.194678 2.847706 3.653306 11 12 13 14 15 11 H 0.000000 12 H 1.770310 0.000000 13 C 2.173875 2.169854 0.000000 14 H 2.485029 2.515767 1.105659 0.000000 15 H 2.516807 3.086557 1.106893 1.770065 0.000000 16 C 3.490586 2.782124 1.534746 2.172825 2.172043 17 H 4.324706 3.841424 2.183711 2.612384 2.411098 18 H 3.898749 2.775258 2.176136 2.397910 3.067064 19 C 6.345436 5.116230 4.825419 5.475881 5.342270 20 H 7.179712 6.081649 5.606462 6.311939 5.963088 21 H 6.357261 5.148409 4.600990 5.070974 5.143533 22 C 6.890101 5.402532 5.685421 6.261975 6.384255 23 H 7.498816 5.936953 6.186455 6.603715 6.947686 24 H 7.691549 6.258045 6.574950 7.236025 7.196609 25 C 6.044259 4.435412 5.273000 5.832751 6.104029 26 H 5.468492 3.767740 4.663073 5.059193 5.605876 27 H 6.852253 5.188660 6.260437 6.760534 7.133358 28 C 5.334874 3.950063 4.927252 5.689205 5.627187 29 H 6.151636 4.841450 5.947822 6.734839 6.601031 30 H 4.524413 3.109256 4.476858 5.172306 5.250793 16 17 18 19 20 16 C 0.000000 17 H 1.108482 0.000000 18 H 1.113967 1.770828 0.000000 19 C 3.365490 3.500949 3.263850 0.000000 20 H 4.151213 4.084985 4.213792 1.107424 0.000000 21 H 3.072325 2.991050 2.806627 1.107339 1.769491 22 C 4.345373 4.724747 3.957494 1.547216 2.194929 23 H 4.809043 5.088999 4.219988 2.179026 2.757043 24 H 5.251935 5.595933 4.984706 2.174149 2.327414 25 C 4.225973 4.929646 3.762967 2.590053 3.461548 26 H 3.701441 4.464073 3.025022 2.884501 3.926436 27 H 5.281605 6.001152 4.735274 3.525972 4.281543 28 C 4.147790 4.982649 4.037972 3.118893 3.851513 29 H 5.225331 6.043070 5.140767 3.895835 4.447591 30 H 4.010677 4.997973 3.874262 3.875724 4.727847 21 22 23 24 25 21 H 0.000000 22 C 2.202284 0.000000 23 H 2.349268 1.105066 0.000000 24 H 3.018687 1.106019 1.771338 0.000000 25 C 3.178627 1.543502 2.171707 2.171077 0.000000 26 H 3.114986 2.165725 2.451896 3.072879 1.107756 27 H 4.095945 2.168651 2.492800 2.458978 1.105357 28 C 3.919159 2.622534 3.552089 2.928671 1.553863 29 H 4.804577 3.178711 4.095076 3.126676 2.191913 30 H 4.494194 3.483501 4.282331 3.957204 2.173410 26 27 28 29 30 26 H 0.000000 27 H 1.771309 0.000000 28 C 2.172040 2.180205 0.000000 29 H 3.012915 2.339305 1.103164 0.000000 30 H 2.297333 2.697859 1.108804 1.766945 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7092662 0.6869774 0.6069284 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6455601582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000047 -0.000053 -0.000090 Rot= 1.000000 -0.000042 -0.000023 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517925402588E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.32D-03 Max=6.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.69D-04 Max=3.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.95D-05 Max=7.35D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.63D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.66D-06 Max=2.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.23D-07 Max=4.29D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 48 RMS=4.38D-08 Max=4.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=5.59D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041180717 -0.004417833 0.005638402 2 6 0.022764882 -0.005048354 0.002822505 3 6 0.000196113 0.011734442 -0.001309159 4 6 -0.000899821 0.004797569 0.002950227 5 1 -0.004021310 -0.000969214 0.000291238 6 1 -0.000795430 0.001702962 -0.000127133 7 6 0.017624126 -0.004033697 0.001967554 8 1 0.001874288 -0.000232308 -0.000234925 9 1 0.001096336 -0.000261172 0.000365884 10 6 0.007352727 -0.002461089 -0.003283801 11 1 0.000625415 -0.000667263 -0.000734061 12 1 0.000241781 0.000147629 0.000018011 13 6 -0.000553658 -0.001907192 -0.002374089 14 1 -0.000258220 -0.000418192 -0.000103153 15 1 -0.000181174 -0.000342869 -0.000134594 16 6 -0.003778970 0.006423911 -0.002761746 17 1 -0.000715465 0.000665905 -0.000005436 18 1 -0.000350619 0.000559232 -0.000174605 19 6 0.002487932 -0.001255290 0.002540460 20 1 0.000052828 -0.000136328 0.000101032 21 1 0.000486231 -0.000010591 0.000281085 22 6 0.002188391 -0.002513350 -0.000357652 23 1 0.000379230 -0.000359383 0.000007693 24 1 0.000074864 -0.000321262 -0.000095311 25 6 -0.001858652 -0.000390158 -0.002598064 26 1 -0.000106153 0.000109167 -0.000254644 27 1 -0.000346752 -0.000209757 -0.000098416 28 6 -0.003812011 0.000234292 -0.001677714 29 1 0.000460503 0.000796449 -0.001626371 30 1 0.000953305 -0.001216257 0.000966784 ------------------------------------------------------------------- Cartesian Forces: Max 0.041180717 RMS 0.005807405 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 = 0.000001034 at pt 29 Maximum DWI gradient std dev = 0.001050098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.98144 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884608 -1.046852 -0.836936 2 6 0 -0.899170 -0.823489 -0.962224 3 6 0 -0.487091 0.556600 -0.569085 4 6 0 0.840816 0.454470 -0.774105 5 1 0 1.311504 -1.527389 -1.715031 6 1 0 -1.022835 -0.986595 -2.046147 7 6 0 -2.194018 -1.307894 -0.267992 8 1 0 -2.973285 -1.402030 -1.052821 9 1 0 -2.053846 -2.320674 0.146900 10 6 0 -2.749026 -0.376174 0.837622 11 1 0 -3.786662 -0.669740 1.082215 12 1 0 -2.158919 -0.522817 1.762606 13 6 0 -2.710524 1.105787 0.439330 14 1 0 -3.150900 1.727639 1.240552 15 1 0 -3.337593 1.267252 -0.458383 16 6 0 -1.276087 1.570459 0.154177 17 1 0 -1.283938 2.529995 -0.400746 18 1 0 -0.757220 1.784337 1.116673 19 6 0 2.005511 1.324190 -0.563274 20 1 0 2.525588 1.544346 -1.515971 21 1 0 1.695193 2.303962 -0.150571 22 6 0 2.952351 0.586078 0.411713 23 1 0 3.441836 1.322036 1.075085 24 1 0 3.759588 0.101980 -0.169085 25 6 0 2.247284 -0.480520 1.275674 26 1 0 1.559208 0.034169 1.974893 27 1 0 3.003697 -0.988240 1.901846 28 6 0 1.435566 -1.552387 0.496606 29 1 0 2.051204 -2.455726 0.348468 30 1 0 0.579414 -1.864763 1.128055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.802069 0.000000 3 C 2.127054 1.492988 0.000000 4 C 1.503275 2.167053 1.347516 0.000000 5 H 1.088213 2.439114 2.981803 2.243804 0.000000 6 H 2.259239 1.103080 2.202313 2.677303 2.418933 7 C 3.141621 1.547010 2.545702 3.545743 3.798788 8 H 3.880219 2.155196 3.201780 4.251075 4.337471 9 H 3.350384 2.192030 3.353515 4.114456 3.927044 10 C 4.056754 2.619447 2.822277 4.021766 4.932468 11 H 5.064200 3.541325 3.888171 5.111098 5.878048 12 H 4.036743 3.016964 3.065442 4.048259 5.014675 13 C 4.380375 2.994572 2.502432 3.809023 5.267979 14 H 5.319689 4.053488 3.426661 4.649043 6.264482 15 H 4.829634 3.251301 2.939838 4.268418 5.568060 16 C 3.535708 2.668221 1.474291 2.566791 4.448172 17 H 4.205554 3.421864 2.134852 2.993623 4.992598 18 H 3.811538 3.338072 2.102877 2.810215 4.823453 19 C 2.636883 3.634399 2.608120 1.468801 3.152727 20 H 3.141371 4.200268 3.308847 2.139311 3.308954 21 H 3.515125 4.143724 2.826799 2.130581 4.156201 22 C 2.915673 4.325367 3.576674 2.425298 3.417918 23 H 3.975786 5.253403 4.327315 3.307187 4.521315 24 H 3.167231 4.815557 4.289634 3.001588 3.322335 25 C 2.576963 3.876337 3.457681 2.655928 3.303927 26 H 3.087082 3.925030 3.306372 2.872235 4.014395 27 H 3.463366 4.843802 4.547266 3.730976 4.029392 28 C 1.528874 2.847889 3.046331 2.448655 2.215255 29 H 2.179691 3.617571 4.044620 3.345811 2.380545 30 H 2.150189 2.764006 3.143361 3.010878 2.955151 6 7 8 9 10 6 H 0.000000 7 C 2.153309 0.000000 8 H 2.227900 1.109989 0.000000 9 H 2.766262 1.103407 1.768786 0.000000 10 C 3.415915 1.548715 2.162510 2.177488 0.000000 11 H 4.186381 2.183304 2.399210 2.569640 1.105756 12 H 4.001547 2.177362 3.059875 2.419471 1.106945 13 C 3.661141 2.567672 2.929967 3.501054 1.535033 14 H 4.764255 3.522186 3.884062 4.334564 2.179423 15 H 3.599851 2.824074 2.758830 3.858444 2.174141 16 C 3.382911 3.050532 3.629465 3.968108 2.534961 17 H 3.891263 3.946551 4.328962 4.941828 3.482220 18 H 4.213318 3.680161 4.446413 4.412802 2.951774 19 C 4.087728 4.964988 5.697398 5.501614 5.240169 20 H 4.390678 5.653973 6.255657 6.218902 6.086818 21 H 4.669973 5.308979 6.028525 5.960792 5.283061 22 C 4.931174 5.525780 6.419548 5.794941 5.797675 23 H 5.916516 6.362644 7.287132 6.658333 6.423946 24 H 5.251660 6.119065 6.955186 6.305959 6.603344 25 C 4.688740 4.774161 5.790113 4.812486 5.016562 26 H 4.886478 4.573660 5.636773 4.684123 4.474667 27 H 5.639114 5.641508 6.680239 5.516698 5.882263 28 C 3.581822 3.717293 4.675607 3.590064 4.360113 29 H 4.164401 4.440659 5.321595 4.112214 5.254143 30 H 3.662504 3.154516 4.194283 2.846854 3.657699 11 12 13 14 15 11 H 0.000000 12 H 1.770330 0.000000 13 C 2.173447 2.169719 0.000000 14 H 2.485295 2.514184 1.105707 0.000000 15 H 2.515361 3.086489 1.106877 1.770083 0.000000 16 C 3.490378 2.783567 1.534550 2.172520 2.171859 17 H 4.324477 3.842570 2.183860 2.612122 2.411502 18 H 3.898872 2.775779 2.175918 2.397554 3.067003 19 C 6.342922 5.115040 4.826376 5.477695 5.344437 20 H 7.176159 6.080036 5.606462 6.313046 5.964241 21 H 6.357154 5.148311 4.603689 5.074642 5.147665 22 C 6.887739 5.401818 5.686741 6.264169 6.386272 23 H 7.497894 5.936718 6.188900 6.607274 6.950913 24 H 7.688121 6.257038 6.575724 7.237727 7.198023 25 C 6.040011 4.433228 5.272163 5.832460 6.103483 26 H 5.465408 3.765603 4.662288 5.058875 5.605353 27 H 6.847059 5.185422 6.259091 6.759614 7.132313 28 C 5.328572 3.947543 4.925367 5.687505 5.625426 29 H 6.148887 4.843661 5.946990 6.734853 6.599296 30 H 4.526898 3.114793 4.485778 5.180082 5.260157 16 17 18 19 20 16 C 0.000000 17 H 1.108471 0.000000 18 H 1.114166 1.770875 0.000000 19 C 3.368126 3.507258 3.265983 0.000000 20 H 4.152447 4.089954 4.214884 1.107511 0.000000 21 H 3.075614 2.998149 2.808958 1.107509 1.769433 22 C 4.349141 4.731284 3.961529 1.546582 2.194624 23 H 4.813376 5.096095 4.224633 2.178820 2.757264 24 H 5.255374 5.602328 4.988492 2.173929 2.327505 25 C 4.228287 4.933873 3.765887 2.587887 3.459887 26 H 3.703254 4.467246 3.027452 2.881949 3.924367 27 H 5.283734 6.005308 4.737951 3.524277 4.280661 28 C 4.150000 4.986661 4.040610 3.118153 3.850763 29 H 5.226737 6.044990 5.143493 3.888588 4.438665 30 H 4.023938 5.012306 3.886213 3.881207 4.732916 21 22 23 24 25 21 H 0.000000 22 C 2.201758 0.000000 23 H 2.348867 1.105121 0.000000 24 H 3.018410 1.106033 1.771288 0.000000 25 C 3.176841 1.543106 2.171727 2.171105 0.000000 26 H 3.112563 2.165406 2.452049 3.072932 1.107818 27 H 4.094288 2.168319 2.492564 2.459412 1.105456 28 C 3.918887 2.623142 3.552755 2.929360 1.553941 29 H 4.799001 3.173111 4.090637 3.119021 2.190798 30 H 4.500902 3.485771 4.283918 3.957797 2.172490 26 27 28 29 30 26 H 0.000000 27 H 1.771216 0.000000 28 C 2.172046 2.179907 0.000000 29 H 3.014448 2.339603 1.103166 0.000000 30 H 2.298494 2.691504 1.108740 1.767246 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087034 0.6884355 0.6076410 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7664866232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000020 -0.000074 -0.000090 Rot= 1.000000 -0.000039 -0.000021 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.488954123339E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.30D-03 Max=6.43D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.22D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.65D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.76D-05 Max=7.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.13D-06 Max=1.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.57D-06 Max=2.10D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.98D-07 Max=3.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=4.07D-08 Max=3.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.31D-09 Max=4.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038711299 -0.003995104 0.005760766 2 6 0.020836318 -0.004014750 0.003108659 3 6 0.000032162 0.011518006 -0.001260974 4 6 -0.000919265 0.004447414 0.002810718 5 1 -0.003666946 -0.000882812 0.000343980 6 1 -0.000603733 0.001488230 -0.000034036 7 6 0.017502212 -0.003982763 0.002046881 8 1 0.001836016 -0.000315441 -0.000195347 9 1 0.001185534 -0.000248978 0.000378226 10 6 0.007493067 -0.002558249 -0.003265648 11 1 0.000644158 -0.000683912 -0.000723890 12 1 0.000262605 0.000148994 0.000013284 13 6 -0.000629683 -0.002002706 -0.002433791 14 1 -0.000279613 -0.000437000 -0.000109911 15 1 -0.000184981 -0.000363509 -0.000142869 16 6 -0.003891566 0.006568367 -0.002729093 17 1 -0.000734617 0.000658712 -0.000031126 18 1 -0.000369286 0.000600128 -0.000178168 19 6 0.002507946 -0.001373980 0.002310075 20 1 0.000066341 -0.000139087 0.000093199 21 1 0.000477131 -0.000029371 0.000269277 22 6 0.002191869 -0.002673071 -0.000418351 23 1 0.000374811 -0.000376025 0.000006940 24 1 0.000076998 -0.000336895 -0.000093990 25 6 -0.002093282 -0.000522314 -0.002700166 26 1 -0.000120812 0.000108192 -0.000268265 27 1 -0.000374494 -0.000235462 -0.000112346 28 6 -0.004250289 0.000071719 -0.001719847 29 1 0.000413475 0.000796125 -0.001649095 30 1 0.000929222 -0.001234458 0.000924908 ------------------------------------------------------------------- Cartesian Forces: Max 0.038711299 RMS 0.005515805 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 = 0.000001050 at pt 29 Maximum DWI gradient std dev = 0.001082078 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15681 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866124 -1.048717 -0.834068 2 6 0 -0.889363 -0.825208 -0.960623 3 6 0 -0.487111 0.562246 -0.569697 4 6 0 0.840353 0.456589 -0.772745 5 1 0 1.290910 -1.532325 -1.712865 6 1 0 -1.025939 -0.978412 -2.046283 7 6 0 -2.185410 -1.309859 -0.266949 8 1 0 -2.962633 -1.404171 -1.053833 9 1 0 -2.046592 -2.322106 0.149186 10 6 0 -2.745286 -0.377464 0.836017 11 1 0 -3.782825 -0.673817 1.078002 12 1 0 -2.157296 -0.521934 1.762680 13 6 0 -2.710855 1.104770 0.438109 14 1 0 -3.152617 1.725010 1.239883 15 1 0 -3.338695 1.265041 -0.459255 16 6 0 -1.278041 1.573748 0.152830 17 1 0 -1.288330 2.533860 -0.401015 18 1 0 -0.759452 1.788002 1.115608 19 6 0 2.006756 1.323479 -0.562188 20 1 0 2.526013 1.543509 -1.515450 21 1 0 1.697984 2.303737 -0.149022 22 6 0 2.953434 0.584710 0.411489 23 1 0 3.444031 1.319766 1.075124 24 1 0 3.760045 0.099941 -0.169635 25 6 0 2.246188 -0.480813 1.274318 26 1 0 1.558446 0.034805 1.973273 27 1 0 3.001408 -0.989700 1.901154 28 6 0 1.433373 -1.552390 0.495753 29 1 0 2.053560 -2.451147 0.338734 30 1 0 0.584702 -1.872101 1.133417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.774178 0.000000 3 C 2.120458 1.496549 0.000000 4 C 1.506776 2.161069 1.347053 0.000000 5 H 1.089313 2.412358 2.975806 2.245575 0.000000 6 H 2.248180 1.104890 2.200970 2.676598 2.405364 7 C 3.114752 1.547840 2.545713 3.539973 3.771600 8 H 3.851497 2.154608 3.198342 4.243129 4.306202 9 H 3.327495 2.193526 3.356823 4.111637 3.902551 10 C 4.035102 2.621610 2.821071 4.017532 4.911352 11 H 5.040763 3.542743 3.886450 5.106550 5.853952 12 H 4.020158 3.019273 3.066749 4.046207 4.999043 13 C 4.364714 2.999850 2.501009 3.807543 5.253103 14 H 5.305197 4.058098 3.425131 4.647943 6.250911 15 H 4.813987 3.258795 2.938989 4.268058 5.552481 16 C 3.528277 2.673170 1.473347 2.567552 4.441623 17 H 4.202864 3.428655 2.134869 2.997420 4.990720 18 H 3.806667 3.340131 2.101642 2.810322 4.819628 19 C 2.646181 3.628101 2.607471 1.468444 3.161030 20 H 3.152642 4.193262 3.306998 2.138798 3.320423 21 H 3.521396 4.140454 2.825667 2.129910 4.162533 22 C 2.928542 4.317134 3.577790 2.425683 3.429096 23 H 3.987522 5.246283 4.328181 3.307391 4.532465 24 H 3.183656 4.806096 4.290934 3.002589 3.338035 25 C 2.583096 3.865909 3.458221 2.654348 3.307793 26 H 3.087797 3.916521 3.305933 2.869525 4.014360 27 H 3.470499 4.832694 4.547902 3.729833 4.035019 28 C 1.530974 2.836358 3.048791 2.448828 2.213299 29 H 2.179971 3.604553 4.044847 3.340986 2.373800 30 H 2.151315 2.766560 3.158390 3.020201 2.952203 6 7 8 9 10 6 H 0.000000 7 C 2.149478 0.000000 8 H 2.217433 1.110025 0.000000 9 H 2.768994 1.103214 1.768895 0.000000 10 C 3.409537 1.548986 2.161689 2.177509 0.000000 11 H 4.177840 2.182929 2.398093 2.567891 1.105834 12 H 3.999567 2.177386 3.059355 2.419967 1.106936 13 C 3.653874 2.569754 2.929858 3.502599 1.535100 14 H 4.757114 3.523701 3.884457 4.334981 2.179317 15 H 3.591738 2.827926 2.760370 3.861005 2.174324 16 C 3.378339 3.052003 3.627931 3.970939 2.535109 17 H 3.887392 3.949292 4.328690 4.945512 3.482639 18 H 4.209705 3.679887 4.444148 4.414033 2.951432 19 C 4.086378 4.959425 5.690045 5.497815 5.237374 20 H 4.388421 5.647829 6.247171 6.214717 6.083266 21 H 4.668175 5.305915 6.024003 5.958960 5.282214 22 C 4.931471 5.518821 6.411136 5.789529 5.794947 23 H 5.916539 6.356626 7.279947 6.653385 6.422259 24 H 5.252647 6.111092 6.945399 6.299603 6.599893 25 C 4.688370 4.764649 5.779679 4.804606 5.011747 26 H 4.884924 4.565433 5.627981 4.677459 4.470506 27 H 5.639319 5.630831 6.668847 5.506996 5.876551 28 C 3.583241 3.706228 4.663481 3.580884 4.354013 29 H 4.164200 4.431507 5.310140 4.106559 5.251321 30 H 3.674688 3.154467 4.193638 2.845158 3.662131 11 12 13 14 15 11 H 0.000000 12 H 1.770366 0.000000 13 C 2.173005 2.169581 0.000000 14 H 2.485506 2.512517 1.105754 0.000000 15 H 2.513878 3.086419 1.106857 1.770103 0.000000 16 C 3.490191 2.785065 1.534367 2.172234 2.171692 17 H 4.324256 3.843768 2.184035 2.611963 2.411907 18 H 3.899070 2.776414 2.175727 2.397217 3.066949 19 C 6.340241 5.113697 4.827451 5.479764 5.346762 20 H 7.172444 6.078287 5.606574 6.314399 5.965559 21 H 6.356939 5.148029 4.606529 5.078613 5.152016 22 C 6.885152 5.400921 5.688176 6.266609 6.388422 23 H 7.496788 5.936284 6.191497 6.611137 6.954329 24 H 7.684412 6.255837 6.576594 7.239647 7.199546 25 C 6.035295 4.430673 5.271205 5.832147 6.102803 26 H 5.461944 3.763117 4.661383 5.058535 5.604701 27 H 6.841285 5.181719 6.257576 6.758621 7.131080 28 C 5.321619 3.944598 4.923256 5.685630 5.623397 29 H 6.145633 4.845698 5.945929 6.734733 6.597216 30 H 4.529265 3.120493 4.495098 5.188265 5.269849 16 17 18 19 20 16 C 0.000000 17 H 1.108452 0.000000 18 H 1.114352 1.770921 0.000000 19 C 3.371020 3.514056 3.268438 0.000000 20 H 4.153902 4.095359 4.216221 1.107587 0.000000 21 H 3.079078 3.005749 2.811452 1.107678 1.769379 22 C 4.353215 4.738345 3.966008 1.545971 2.194329 23 H 4.817997 5.103748 4.229675 2.178661 2.757515 24 H 5.259126 5.609241 4.992720 2.173745 2.327648 25 C 4.230738 4.938402 3.769162 2.585644 3.458177 26 H 3.705134 4.470643 3.030172 2.879275 3.922188 27 H 5.285980 6.009768 4.740968 3.522526 4.279759 28 C 4.152361 4.990922 4.043627 3.117472 3.850116 29 H 5.228183 6.046962 5.146547 3.880934 4.429276 30 H 4.037974 5.027447 3.899156 3.887036 4.738310 21 22 23 24 25 21 H 0.000000 22 C 2.201223 0.000000 23 H 2.348491 1.105172 0.000000 24 H 3.018151 1.106041 1.771232 0.000000 25 C 3.174924 1.542728 2.171772 2.171184 0.000000 26 H 3.109929 2.165076 2.452189 3.073001 1.107876 27 H 4.092538 2.167988 2.492364 2.459881 1.105553 28 C 3.918605 2.623905 3.553547 2.930246 1.554062 29 H 4.793042 3.167253 4.086008 3.111042 2.189666 30 H 4.507956 3.488265 4.285695 3.958498 2.171652 26 27 28 29 30 26 H 0.000000 27 H 1.771144 0.000000 28 C 2.172072 2.179566 0.000000 29 H 3.016092 2.339957 1.103200 0.000000 30 H 2.299962 2.684869 1.108636 1.767586 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7082247 0.6899371 0.6083638 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8939951843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000005 -0.000098 -0.000092 Rot= 1.000000 -0.000037 -0.000020 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461640982794E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.28D-03 Max=6.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.24D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=2.87D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.58D-05 Max=6.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.68D-06 Max=1.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.48D-06 Max=1.93D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.78D-07 Max=2.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=3.80D-08 Max=3.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.02D-09 Max=4.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035597366 -0.003535520 0.005815345 2 6 0.018503607 -0.002897081 0.003293174 3 6 -0.000109137 0.011218077 -0.001208096 4 6 -0.000945756 0.004082893 0.002670984 5 1 -0.003289003 -0.000794320 0.000382663 6 1 -0.000441266 0.001291353 0.000036479 7 6 0.017169651 -0.003930852 0.002146955 8 1 0.001769721 -0.000409455 -0.000143469 9 1 0.001268664 -0.000234526 0.000395638 10 6 0.007570734 -0.002637626 -0.003196467 11 1 0.000658256 -0.000693918 -0.000701429 12 1 0.000284307 0.000150217 0.000008642 13 6 -0.000703238 -0.002097485 -0.002485213 14 1 -0.000300181 -0.000453256 -0.000117888 15 1 -0.000187162 -0.000384887 -0.000151521 16 6 -0.003982458 0.006679319 -0.002696780 17 1 -0.000751620 0.000647219 -0.000058993 18 1 -0.000386612 0.000639966 -0.000182449 19 6 0.002507517 -0.001485389 0.002068788 20 1 0.000077201 -0.000144314 0.000083195 21 1 0.000468246 -0.000046748 0.000254859 22 6 0.002169305 -0.002840298 -0.000483914 23 1 0.000367471 -0.000392642 0.000005539 24 1 0.000077312 -0.000353175 -0.000092211 25 6 -0.002321612 -0.000662625 -0.002756406 26 1 -0.000136464 0.000106768 -0.000279837 27 1 -0.000399919 -0.000257467 -0.000121318 28 6 -0.004590916 -0.000109390 -0.001711126 29 1 0.000361211 0.000781544 -0.001639944 30 1 0.000889508 -0.001236379 0.000864798 ------------------------------------------------------------------- Cartesian Forces: Max 0.035597366 RMS 0.005151395 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 = 0.000001055 at pt 29 Maximum DWI gradient std dev = 0.001179414 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 3.33217 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848026 -1.050469 -0.830970 2 6 0 -0.880134 -0.826442 -0.958832 3 6 0 -0.487204 0.568148 -0.570328 4 6 0 0.839840 0.458674 -0.771353 5 1 0 1.271179 -1.537070 -1.710329 6 1 0 -1.028349 -0.970770 -2.046019 7 6 0 -2.176370 -1.311951 -0.265766 8 1 0 -2.951669 -1.407117 -1.054549 9 1 0 -2.038264 -2.323550 0.151780 10 6 0 -2.741232 -0.378891 0.834339 11 1 0 -3.778617 -0.678251 1.073649 12 1 0 -2.155405 -0.520974 1.762732 13 6 0 -2.711251 1.103623 0.436768 14 1 0 -3.154596 1.722084 1.239106 15 1 0 -3.339893 1.262519 -0.460252 16 6 0 -1.280190 1.577342 0.151395 17 1 0 -1.293165 2.537940 -0.401490 18 1 0 -0.761963 1.792202 1.114429 19 6 0 2.008093 1.322656 -0.561148 20 1 0 2.526531 1.542566 -1.514958 21 1 0 1.700938 2.303390 -0.147452 22 6 0 2.954582 0.583143 0.411211 23 1 0 3.446342 1.317214 1.075154 24 1 0 3.760533 0.097636 -0.170216 25 6 0 2.244888 -0.481207 1.272842 26 1 0 1.557522 0.035479 1.971460 27 1 0 2.998789 -0.991399 1.900372 28 6 0 1.430858 -1.552494 0.494853 29 1 0 2.055763 -2.446366 0.328411 30 1 0 0.590086 -1.879969 1.138765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.747305 0.000000 3 C 2.114401 1.500070 0.000000 4 C 1.510343 2.155222 1.346641 0.000000 5 H 1.090463 2.387025 2.970430 2.247382 0.000000 6 H 2.236845 1.106695 2.199721 2.675484 2.391905 7 C 3.087847 1.547995 2.545744 3.533873 3.744734 8 H 3.822940 2.153510 3.195268 4.235201 4.275440 9 H 3.304119 2.194552 3.359932 4.108093 3.877939 10 C 4.013358 2.622871 2.819683 4.012959 4.890414 11 H 5.017165 3.543183 3.884530 5.101645 5.829969 12 H 4.003530 3.021016 3.067939 4.043858 4.983581 13 C 4.349221 3.004303 2.499472 3.806017 5.238610 14 H 5.290865 4.061908 3.423536 4.646899 6.237687 15 H 4.798542 3.265387 2.938044 4.267683 5.537362 16 C 3.521325 2.677839 1.472475 2.568541 4.435657 17 H 4.200694 3.435155 2.134985 3.001642 4.989451 18 H 3.802292 3.342106 2.100526 2.810737 4.816324 19 C 2.655237 3.621965 2.606889 1.468150 3.168863 20 H 3.163708 4.186507 3.305210 2.138386 3.331402 21 H 3.527467 4.137163 2.824509 2.129252 4.168502 22 C 2.940966 4.309175 3.579040 2.426125 3.439488 23 H 3.998809 5.239346 4.329144 3.307646 4.542817 24 H 3.199600 4.797043 4.292404 3.003691 3.352774 25 C 2.588688 3.855557 3.458720 2.652596 3.310931 26 H 3.088087 3.907900 3.305347 2.866563 4.013785 27 H 3.476996 4.821650 4.548482 3.728524 4.039747 28 C 1.532817 2.825073 3.051343 2.448954 2.211009 29 H 2.179752 3.591746 4.044960 3.335747 2.366189 30 H 2.152780 2.769726 3.174087 3.029882 2.949374 6 7 8 9 10 6 H 0.000000 7 C 2.145614 0.000000 8 H 2.207391 1.110101 0.000000 9 H 2.771329 1.103064 1.769008 0.000000 10 C 3.403051 1.549162 2.160887 2.177556 0.000000 11 H 4.169157 2.182384 2.396730 2.566258 1.105918 12 H 3.997393 2.177358 3.058816 2.420365 1.106929 13 C 3.646847 2.571896 2.930127 3.504232 1.535190 14 H 4.750204 3.525186 3.885091 4.335393 2.179174 15 H 3.584058 2.831874 2.762402 3.863770 2.174532 16 C 3.374155 3.053715 3.627002 3.973869 2.535331 17 H 3.884025 3.952232 4.329042 4.949280 3.483113 18 H 4.206354 3.679844 4.442401 4.415321 2.951203 19 C 4.084681 4.953598 5.682812 5.493277 5.234379 20 H 4.385893 5.641456 6.238853 6.209849 6.079517 21 H 4.666228 5.302660 6.019754 5.956487 5.281232 22 C 4.931162 5.511474 6.402608 5.783137 5.791963 23 H 5.916033 6.350233 7.272700 6.647457 6.420345 24 H 5.252953 6.102695 6.935416 6.292207 6.596147 25 C 4.687066 4.754469 5.768732 4.795456 5.006411 26 H 4.882561 4.556610 5.618774 4.669682 4.465873 27 H 5.638463 5.619358 6.656752 5.495826 5.870216 28 C 3.583592 3.694387 4.650626 3.570299 4.347290 29 H 4.162577 4.421639 5.297829 4.099675 5.248007 30 H 3.686302 3.154145 4.192642 2.842381 3.666550 11 12 13 14 15 11 H 0.000000 12 H 1.770420 0.000000 13 C 2.172547 2.169437 0.000000 14 H 2.485636 2.510751 1.105801 0.000000 15 H 2.512354 3.086343 1.106835 1.770128 0.000000 16 C 3.490042 2.786635 1.534205 2.171973 2.171543 17 H 4.324049 3.845032 2.184242 2.611916 2.412311 18 H 3.899360 2.777186 2.175567 2.396905 3.066905 19 C 6.337365 5.112152 4.828666 5.482136 5.349275 20 H 7.168529 6.076346 5.606806 6.316035 5.967056 21 H 6.356634 5.147544 4.609573 5.082979 5.156668 22 C 6.882289 5.399782 5.689746 6.269342 6.390728 23 H 7.495459 5.935593 6.194280 6.615375 6.957977 24 H 7.680363 6.254381 6.577570 7.241825 7.201188 25 C 6.030018 4.427658 5.270106 5.831814 6.101965 26 H 5.458008 3.760190 4.660325 5.058165 5.603884 27 H 6.834820 5.177448 6.255863 6.757545 7.129627 28 C 5.313938 3.941172 4.920914 5.683587 5.621084 29 H 6.141791 4.847509 5.944626 6.734477 6.594764 30 H 4.531438 3.126328 4.504825 5.196874 5.279851 16 17 18 19 20 16 C 0.000000 17 H 1.108422 0.000000 18 H 1.114522 1.770964 0.000000 19 C 3.374223 3.521463 3.271275 0.000000 20 H 4.155606 4.101299 4.217842 1.107652 0.000000 21 H 3.082787 3.014001 2.814167 1.107847 1.769330 22 C 4.357663 4.746058 3.971026 1.545382 2.194049 23 H 4.822976 5.112100 4.235208 2.178548 2.757810 24 H 5.263254 5.616799 4.997483 2.173603 2.327857 25 C 4.233372 4.943324 3.772882 2.583314 3.456415 26 H 3.707099 4.474329 3.033247 2.876446 3.919873 27 H 5.288385 6.014622 4.744408 3.520712 4.278843 28 C 4.154951 4.995536 4.047139 3.116862 3.849577 29 H 5.229736 6.049081 5.150035 3.872869 4.419413 30 H 4.052879 5.043505 3.913243 3.893232 4.744030 21 22 23 24 25 21 H 0.000000 22 C 2.200676 0.000000 23 H 2.348136 1.105218 0.000000 24 H 3.017913 1.106043 1.771166 0.000000 25 C 3.172868 1.542372 2.171840 2.171325 0.000000 26 H 3.107052 2.164738 2.452316 3.073092 1.107928 27 H 4.090677 2.167657 2.492185 2.460404 1.105648 28 C 3.918334 2.624819 3.554455 2.931319 1.554210 29 H 4.786703 3.161116 4.081160 3.102711 2.188508 30 H 4.515400 3.491002 4.287683 3.959304 2.170918 26 27 28 29 30 26 H 0.000000 27 H 1.771097 0.000000 28 C 2.172113 2.179156 0.000000 29 H 3.017848 2.340361 1.103275 0.000000 30 H 2.301794 2.677957 1.108495 1.767961 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7078222 0.6914841 0.6090949 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0276300487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000030 -0.000126 -0.000095 Rot= 1.000000 -0.000034 -0.000019 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436304985762E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.26D-03 Max=6.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=2.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.44D-05 Max=6.60D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.29D-06 Max=1.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.40D-06 Max=1.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.61D-07 Max=2.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.59D-08 Max=3.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=3.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031887088 -0.003033149 0.005783815 2 6 0.015822565 -0.001704160 0.003351535 3 6 -0.000230156 0.010827726 -0.001148592 4 6 -0.000972794 0.003708603 0.002534601 5 1 -0.002894094 -0.000703055 0.000405602 6 1 -0.000311593 0.001117705 0.000084996 7 6 0.016604124 -0.003883999 0.002271013 8 1 0.001673418 -0.000515019 -0.000078103 9 1 0.001344254 -0.000217446 0.000419039 10 6 0.007575144 -0.002694975 -0.003067352 11 1 0.000666751 -0.000695857 -0.000664530 12 1 0.000306897 0.000151577 0.000004327 13 6 -0.000772792 -0.002190415 -0.002527979 14 1 -0.000319478 -0.000466152 -0.000127455 15 1 -0.000187474 -0.000407118 -0.000160627 16 6 -0.004049090 0.006750538 -0.002669317 17 1 -0.000766058 0.000630857 -0.000089458 18 1 -0.000402142 0.000678273 -0.000187943 19 6 0.002486435 -0.001585161 0.001820565 20 1 0.000085329 -0.000152054 0.000071167 21 1 0.000459929 -0.000062164 0.000237865 22 6 0.002118172 -0.003015437 -0.000552378 23 1 0.000357422 -0.000409151 0.000003258 24 1 0.000075194 -0.000370443 -0.000090148 25 6 -0.002534892 -0.000809544 -0.002756071 26 1 -0.000153183 0.000104761 -0.000289031 27 1 -0.000422066 -0.000274249 -0.000123585 28 6 -0.004810919 -0.000311468 -0.001647374 29 1 0.000305131 0.000750553 -0.001594535 30 1 0.000833056 -0.001219574 0.000786694 ------------------------------------------------------------------- Cartesian Forces: Max 0.031887088 RMS 0.004722748 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 = 0.000001032 at pt 29 Maximum DWI gradient std dev = 0.001339760 at pt 36 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 3.50752 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830502 -1.052080 -0.827622 2 6 0 -0.871661 -0.827076 -0.956878 3 6 0 -0.487372 0.574364 -0.570981 4 6 0 0.839264 0.460740 -0.769903 5 1 0 1.252339 -1.541621 -1.707444 6 1 0 -1.030201 -0.963504 -2.045435 7 6 0 -2.166859 -1.314222 -0.264387 8 1 0 -2.940427 -1.411131 -1.054827 9 1 0 -2.028629 -2.325006 0.154814 10 6 0 -2.736806 -0.380483 0.832595 11 1 0 -3.773966 -0.683098 1.069191 12 1 0 -2.153168 -0.519909 1.762762 13 6 0 -2.711724 1.102310 0.435274 14 1 0 -3.156897 1.718799 1.238181 15 1 0 -3.341202 1.259593 -0.461412 16 6 0 -1.282578 1.581313 0.149833 17 1 0 -1.298559 2.542284 -0.402238 18 1 0 -0.764818 1.797072 1.113092 19 6 0 2.009540 1.321700 -0.560154 20 1 0 2.527147 1.541468 -1.514510 21 1 0 1.704124 2.302910 -0.145857 22 6 0 2.955802 0.581319 0.410866 23 1 0 3.448799 1.314299 1.075167 24 1 0 3.761042 0.094981 -0.170838 25 6 0 2.243344 -0.481726 1.271242 26 1 0 1.556386 0.036203 1.969417 27 1 0 2.995777 -0.993358 1.899529 28 6 0 1.428010 -1.552733 0.493919 29 1 0 2.057790 -2.441416 0.317540 30 1 0 0.595525 -1.888415 1.144036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.721828 0.000000 3 C 2.109022 1.503538 0.000000 4 C 1.513946 2.149580 1.346270 0.000000 5 H 1.091642 2.363323 2.965726 2.249236 0.000000 6 H 2.225562 1.108469 2.198570 2.674014 2.378748 7 C 3.061065 1.547382 2.545865 3.527437 3.718203 8 H 3.794791 2.151861 3.192769 4.227428 4.245258 9 H 3.280266 2.195046 3.362825 4.103692 3.853108 10 C 3.991622 2.623056 2.818104 4.007984 4.869632 11 H 4.993513 3.542465 3.882406 5.096325 5.806074 12 H 3.986926 3.022094 3.068985 4.041128 4.968269 13 C 4.334013 3.007732 2.497803 3.804416 5.224501 14 H 5.276804 4.064735 3.421866 4.645904 6.224822 15 H 4.783414 3.270827 2.936986 4.267274 5.522681 16 C 3.515008 2.682163 1.471690 2.569789 4.430349 17 H 4.199202 3.441287 2.135230 3.006375 4.988880 18 H 3.798563 3.344002 2.099547 2.811501 4.813649 19 C 2.663926 3.616068 2.606377 1.467921 3.176198 20 H 3.174415 4.180054 3.303463 2.138074 3.341826 21 H 3.533267 4.133913 2.823342 2.128617 4.174097 22 C 2.952752 4.301601 3.580436 2.426621 3.449043 23 H 4.009468 5.232692 4.330213 3.307948 4.552322 24 H 3.214838 4.788527 4.294060 3.004904 3.366485 25 C 2.593580 3.845392 3.459180 2.650652 3.313312 26 H 3.087830 3.899213 3.304570 2.863279 4.012639 27 H 3.482703 4.810799 4.549010 3.727038 4.043565 28 C 1.534321 2.814228 3.054054 2.449070 2.208389 29 H 2.178965 3.579374 4.045027 3.330142 2.357741 30 H 2.154555 2.773610 3.190490 3.039918 2.946626 6 7 8 9 10 6 H 0.000000 7 C 2.141758 0.000000 8 H 2.197871 1.110223 0.000000 9 H 2.773381 1.102960 1.769117 0.000000 10 C 3.396391 1.549218 2.160106 2.177630 0.000000 11 H 4.160260 2.181637 2.395052 2.564790 1.106008 12 H 3.995021 2.177258 3.058245 2.420616 1.106926 13 C 3.639920 2.574107 2.930886 3.505962 1.535307 14 H 4.743387 3.526627 3.886027 4.335784 2.178981 15 H 3.576592 2.835917 2.765055 3.866773 2.174764 16 C 3.370309 3.055757 3.626898 3.976926 2.535662 17 H 3.881064 3.955449 4.330253 4.953162 3.483666 18 H 4.203272 3.680124 4.441364 4.416677 2.951128 19 C 4.082676 4.947511 5.675847 5.487845 5.231154 20 H 4.383091 5.634844 6.230852 6.204140 6.075525 21 H 4.664160 5.299264 6.015994 5.953272 5.280135 22 C 4.930325 5.503698 6.394031 5.775537 5.788670 23 H 5.915063 6.343432 7.265469 6.640316 6.418164 24 H 5.252667 6.093818 6.925280 6.283524 6.592039 25 C 4.684928 4.743532 5.757246 4.784751 5.000456 26 H 4.879434 4.547095 5.609113 4.660517 4.460660 27 H 5.636677 5.606986 6.643890 5.482879 5.863145 28 C 3.583059 3.681711 4.637016 3.558054 4.339881 29 H 4.159755 4.410993 5.284605 4.091314 5.244127 30 H 3.697454 3.153429 4.191152 2.838195 3.670870 11 12 13 14 15 11 H 0.000000 12 H 1.770497 0.000000 13 C 2.172070 2.169288 0.000000 14 H 2.485646 2.508879 1.105847 0.000000 15 H 2.510792 3.086261 1.106808 1.770157 0.000000 16 C 3.489955 2.788297 1.534073 2.171745 2.171418 17 H 4.323867 3.846376 2.184487 2.611996 2.412713 18 H 3.899762 2.778127 2.175449 2.396626 3.066871 19 C 6.334266 5.110343 4.830046 5.484868 5.352013 20 H 7.164372 6.074137 5.607164 6.317999 5.968751 21 H 6.356261 5.146828 4.612903 5.087856 5.161724 22 C 6.879093 5.398324 5.691474 6.272432 6.393213 23 H 7.493861 5.934571 6.197293 6.620076 6.961908 24 H 7.675899 6.252582 6.578662 7.244309 7.202959 25 C 6.024068 4.424067 5.268844 5.831467 6.100937 26 H 5.453481 3.756695 4.659071 5.057753 5.602854 27 H 6.827528 5.172474 6.253914 6.756372 7.127912 28 C 5.305447 3.937198 4.918343 5.681393 5.618472 29 H 6.137266 4.849022 5.943073 6.734087 6.591915 30 H 4.533304 3.132242 4.514940 5.205913 5.290108 16 17 18 19 20 16 C 0.000000 17 H 1.108378 0.000000 18 H 1.114673 1.771001 0.000000 19 C 3.377799 3.529630 3.274568 0.000000 20 H 4.157599 4.107896 4.219794 1.107705 0.000000 21 H 3.086831 3.023101 2.817179 1.108014 1.769286 22 C 4.362567 4.754588 3.976706 1.544815 2.193788 23 H 4.828402 5.121335 4.241353 2.178484 2.758164 24 H 5.267838 5.625158 5.002900 2.173514 2.328148 25 C 4.236250 4.948762 3.777165 2.580895 3.454601 26 H 3.709173 4.478381 3.036765 2.873426 3.917390 27 H 5.291000 6.019984 4.748374 3.518834 4.277922 28 C 4.157876 5.000644 4.051305 3.116346 3.849152 29 H 5.231493 6.051480 5.154105 3.864416 4.409089 30 H 4.068749 5.060594 3.928652 3.899813 4.750066 21 22 23 24 25 21 H 0.000000 22 C 2.200117 0.000000 23 H 2.347795 1.105261 0.000000 24 H 3.017696 1.106037 1.771090 0.000000 25 C 3.170666 1.542046 2.171928 2.171542 0.000000 26 H 3.103896 2.164393 2.452436 3.073216 1.107976 27 H 4.088686 2.167331 2.492004 2.461003 1.105743 28 C 3.918104 2.625876 3.555462 2.932559 1.554367 29 H 4.780004 3.154688 4.076064 3.094009 2.187318 30 H 4.523276 3.493999 4.289906 3.960209 2.170314 26 27 28 29 30 26 H 0.000000 27 H 1.771080 0.000000 28 C 2.172163 2.178654 0.000000 29 H 3.019718 2.340807 1.103398 0.000000 30 H 2.304053 2.670787 1.108317 1.768367 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7074854 0.6930767 0.6098311 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1665400907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000054 -0.000158 -0.000098 Rot= 1.000000 -0.000030 -0.000018 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413208758784E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.24D-03 Max=6.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.31D-05 Max=6.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.01D-06 Max=1.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.33D-06 Max=1.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.47D-07 Max=2.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.42D-08 Max=3.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.88D-09 Max=3.56D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027681335 -0.002480516 0.005642554 2 6 0.012895710 -0.000456990 0.003261958 3 6 -0.000332487 0.010341664 -0.001078945 4 6 -0.000993363 0.003332580 0.002405740 5 1 -0.002489385 -0.000607486 0.000411319 6 1 -0.000216577 0.000971407 0.000112740 7 6 0.015786230 -0.003847140 0.002421074 8 1 0.001546389 -0.000632009 0.000001356 9 1 0.001410571 -0.000197091 0.000449147 10 6 0.007493272 -0.002724826 -0.002867923 11 1 0.000668459 -0.000688050 -0.000610722 12 1 0.000330283 0.000153446 0.000000639 13 6 -0.000836665 -0.002279607 -0.002561316 14 1 -0.000336923 -0.000474570 -0.000139072 15 1 -0.000185605 -0.000430259 -0.000170258 16 6 -0.004088657 0.006772747 -0.002651434 17 1 -0.000777276 0.000608745 -0.000123125 18 1 -0.000415338 0.000714419 -0.000195210 19 6 0.002444904 -0.001668287 0.001570052 20 1 0.000090783 -0.000162247 0.000057346 21 1 0.000452521 -0.000074981 0.000218369 22 6 0.002035723 -0.003198164 -0.000620932 23 1 0.000345006 -0.000425382 -0.000000230 24 1 0.000069876 -0.000389083 -0.000088044 25 6 -0.002722150 -0.000960976 -0.002687440 26 1 -0.000170964 0.000101971 -0.000295445 27 1 -0.000439807 -0.000284121 -0.000117198 28 6 -0.004888954 -0.000534935 -0.001527359 29 1 0.000246763 0.000701138 -0.001509332 30 1 0.000759000 -0.001181396 0.000691690 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681335 RMS 0.004245600 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 = 0.000000966 at pt 29 Maximum DWI gradient std dev = 0.001551206 at pt 36 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 = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 3.68284 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813811 -1.053495 -0.824022 2 6 0 -0.864159 -0.826958 -0.954809 3 6 0 -0.487622 0.580952 -0.571661 4 6 0 0.838612 0.462801 -0.768366 5 1 0 1.234481 -1.545931 -1.704249 6 1 0 -1.031658 -0.956413 -2.044613 7 6 0 -2.156862 -1.316736 -0.262740 8 1 0 -2.928988 -1.416567 -1.054464 9 1 0 -2.017395 -2.326460 0.158466 10 6 0 -2.731950 -0.382268 0.830805 11 1 0 -3.768794 -0.688404 1.064709 12 1 0 -2.150483 -0.518703 1.762774 13 6 0 -2.712293 1.100788 0.433587 14 1 0 -3.159595 1.715090 1.237050 15 1 0 -3.342641 1.256142 -0.462787 16 6 0 -1.285261 1.585742 0.148097 17 1 0 -1.304655 2.546937 -0.403352 18 1 0 -0.768097 1.802782 1.111535 19 6 0 2.011123 1.320584 -0.559207 20 1 0 2.527868 1.540153 -1.514123 21 1 0 1.707628 2.302289 -0.144237 22 6 0 2.957099 0.579160 0.410437 23 1 0 3.451438 1.310920 1.075148 24 1 0 3.761554 0.091864 -0.171519 25 6 0 2.241510 -0.482406 1.269526 26 1 0 1.554974 0.036985 1.967098 27 1 0 2.992297 -0.995590 1.898679 28 6 0 1.424832 -1.553152 0.492972 29 1 0 2.059606 -2.436367 0.306227 30 1 0 0.600936 -1.897461 1.149131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.698237 0.000000 3 C 2.104479 1.506915 0.000000 4 C 1.517520 2.144218 1.345939 0.000000 5 H 1.092820 2.341553 2.961761 2.251132 0.000000 6 H 2.214729 1.110174 2.197511 2.672243 2.366171 7 C 3.034671 1.545937 2.546176 3.520692 3.692110 8 H 3.767422 2.149671 3.191151 4.220034 4.215854 9 H 3.255987 2.194958 3.365462 4.098264 3.828006 10 C 3.970066 2.621986 2.816329 4.002550 4.849039 11 H 4.969997 3.540418 3.880085 5.090543 5.782321 12 H 3.970460 3.022402 3.069842 4.037909 4.953123 13 C 4.319251 3.009892 2.495979 3.802715 5.210805 14 H 5.263177 4.066360 3.420108 4.644952 6.212358 15 H 4.768753 3.274792 2.935790 4.266807 5.508438 16 C 3.509514 2.686047 1.471014 2.571330 4.425795 17 H 4.198568 3.446928 2.135642 3.011719 4.989100 18 H 3.795673 3.345824 2.098733 2.812666 4.811740 19 C 2.672066 3.610497 2.605943 1.467761 3.182956 20 H 3.184532 4.173955 3.301740 2.137856 3.351555 21 H 3.538687 4.130776 2.822201 2.128014 4.179271 22 C 2.963635 4.294541 3.581986 2.427159 3.457647 23 H 4.019251 5.226436 4.331400 3.308279 4.560872 24 H 3.229056 4.780691 4.295908 3.006229 3.379015 25 C 2.597578 3.835566 3.459604 2.648498 3.314896 26 H 3.086879 3.890520 3.303543 2.859591 4.010877 27 H 3.487442 4.800321 4.549494 3.725371 4.046466 28 C 1.535407 2.804088 3.057012 2.449223 2.205463 29 H 2.177567 3.567746 4.045154 3.324266 2.348557 30 H 2.156600 2.778317 3.207586 3.050265 2.943931 6 7 8 9 10 6 H 0.000000 7 C 2.137986 0.000000 8 H 2.189063 1.110393 0.000000 9 H 2.775295 1.102909 1.769211 0.000000 10 C 3.389493 1.549128 2.159360 2.177730 0.000000 11 H 4.151099 2.180654 2.392988 2.563572 1.106108 12 H 3.992438 2.177064 3.057624 2.420641 1.106927 13 C 3.632916 2.576393 2.932291 3.507792 1.535456 14 H 4.736491 3.528004 3.887350 4.336137 2.178721 15 H 3.569063 2.840034 2.768495 3.870048 2.175020 16 C 3.366725 3.058243 3.627926 3.980132 2.536151 17 H 3.878366 3.959040 4.332640 4.957180 3.484330 18 H 4.200463 3.680855 4.441307 4.418113 2.951266 19 C 4.080400 4.941199 5.669389 5.481327 5.227675 20 H 4.380011 5.628008 6.223405 6.197393 6.071251 21 H 4.662001 5.295816 6.013037 5.949180 5.278959 22 C 4.929040 5.495469 6.385521 5.766429 5.785010 23 H 5.913701 6.336209 7.258393 6.631664 6.415675 24 H 5.251881 6.084416 6.915079 6.273232 6.587493 25 C 4.682076 4.731767 5.745227 4.772134 4.993777 26 H 4.875585 4.536790 5.598979 4.649607 4.454734 27 H 5.634119 5.593630 6.630225 5.467775 5.855213 28 C 3.581868 3.668177 4.622658 3.543843 4.331736 29 H 4.156035 4.399533 5.270440 4.081157 5.239610 30 H 3.708225 3.152153 4.188968 2.832157 3.674952 11 12 13 14 15 11 H 0.000000 12 H 1.770601 0.000000 13 C 2.171571 2.169129 0.000000 14 H 2.485479 2.506895 1.105893 0.000000 15 H 2.509205 3.086169 1.106778 1.770193 0.000000 16 C 3.489965 2.790068 1.533983 2.171561 2.171319 17 H 4.323727 3.847814 2.184778 2.612219 2.413103 18 H 3.900306 2.779279 2.175386 2.396394 3.066851 19 C 6.330923 5.108184 4.831626 5.488032 5.355020 20 H 7.159944 6.071566 5.607665 6.320348 5.970666 21 H 6.355863 5.145843 4.616621 5.093390 5.167312 22 C 6.875495 5.396435 5.693385 6.275951 6.395900 23 H 7.491940 5.933116 6.200591 6.625354 6.966186 24 H 7.670934 6.250317 6.579877 7.247153 7.204857 25 C 6.017320 4.419752 5.267396 5.831121 6.099688 26 H 5.448211 3.752459 4.657564 5.057288 5.601546 27 H 6.819254 5.166631 6.251691 6.755095 7.125886 28 C 5.296076 3.932602 4.915559 5.679086 5.615550 29 H 6.131959 4.850135 5.941271 6.733578 6.588647 30 H 4.534698 3.138126 4.525371 5.215347 5.300499 16 17 18 19 20 16 C 0.000000 17 H 1.108318 0.000000 18 H 1.114799 1.771029 0.000000 19 C 3.381824 3.538731 3.278408 0.000000 20 H 4.159929 4.115296 4.222137 1.107746 0.000000 21 H 3.091324 3.033289 2.820583 1.108176 1.769246 22 C 4.368025 4.764131 3.983199 1.544276 2.193554 23 H 4.834384 5.131678 4.248262 2.178467 2.758597 24 H 5.272966 5.634502 5.009113 2.173491 2.328543 25 C 4.239451 4.954869 3.782166 2.578394 3.452746 26 H 3.711380 4.482897 3.040836 2.870177 3.914708 27 H 5.293893 6.025997 4.753003 3.516898 4.277021 28 C 4.161273 5.006418 4.056334 3.115956 3.848852 29 H 5.233593 6.054343 5.158954 3.855646 4.398370 30 H 4.085646 5.078794 3.945562 3.906771 4.756383 21 22 23 24 25 21 H 0.000000 22 C 2.199548 0.000000 23 H 2.347463 1.105299 0.000000 24 H 3.017504 1.106019 1.771002 0.000000 25 C 3.168324 1.541760 2.172033 2.171850 0.000000 26 H 3.100425 2.164048 2.452562 3.073384 1.108019 27 H 4.086549 2.167012 2.491787 2.461713 1.105835 28 C 3.917963 2.627053 3.556539 2.933922 1.554508 29 H 4.773014 3.147976 4.070700 3.084935 2.186092 30 H 4.531607 3.497259 4.292382 3.961191 2.169875 26 27 28 29 30 26 H 0.000000 27 H 1.771098 0.000000 28 C 2.172216 2.178034 0.000000 29 H 3.021691 2.341293 1.103576 0.000000 30 H 2.306803 2.663419 1.108105 1.768792 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7071986 0.6947099 0.6105663 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3091449086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000076 -0.000194 -0.000101 Rot= 1.000000 -0.000024 -0.000018 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392519237525E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.22D-03 Max=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.25D-05 Max=6.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.87D-06 Max=1.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.37D-07 Max=2.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.29D-08 Max=3.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023156644 -0.001871793 0.005364730 2 6 0.009886162 0.000801921 0.003010696 3 6 -0.000416418 0.009759559 -0.000994066 4 6 -0.001000220 0.002968833 0.002289415 5 1 -0.002083856 -0.000505573 0.000398799 6 1 -0.000156174 0.000855056 0.000121764 7 6 0.014709634 -0.003822491 0.002596298 8 1 0.001390831 -0.000758418 0.000094179 9 1 0.001465394 -0.000172443 0.000486106 10 6 0.007310889 -0.002720411 -0.002587758 11 1 0.000662045 -0.000668773 -0.000537648 12 1 0.000354144 0.000156319 -0.000002006 13 6 -0.000893166 -0.002361941 -0.002583951 14 1 -0.000351761 -0.000477004 -0.000153261 15 1 -0.000181202 -0.000454231 -0.000180458 16 6 -0.004098666 0.006733356 -0.002647870 17 1 -0.000784413 0.000579731 -0.000160673 18 1 -0.000425630 0.000747514 -0.000204804 19 6 0.002384382 -0.001728967 0.001323540 20 1 0.000093792 -0.000174660 0.000042155 21 1 0.000446401 -0.000084483 0.000196568 22 6 0.001919666 -0.003386726 -0.000685476 23 1 0.000330820 -0.000441023 -0.000005329 24 1 0.000060453 -0.000409466 -0.000086221 25 6 -0.002870110 -0.001113774 -0.002539261 26 1 -0.000189609 0.000098124 -0.000298593 27 1 -0.000451908 -0.000285418 -0.000100240 28 6 -0.004809727 -0.000775431 -0.001355796 29 1 0.000187704 0.000632040 -0.001383188 30 1 0.000667189 -0.001119428 0.000582348 ------------------------------------------------------------------- Cartesian Forces: Max 0.023156644 RMS 0.003744955 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 = 0.000000843 at pt 29 Maximum DWI gradient std dev = 0.001782889 at pt 36 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 = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 3.85813 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798299 -1.054626 -0.820207 2 6 0 -0.857860 -0.825905 -0.952714 3 6 0 -0.487962 0.587952 -0.572361 4 6 0 0.837876 0.464876 -0.766704 5 1 0 1.217799 -1.549880 -1.700824 6 1 0 -1.032916 -0.949267 -2.043649 7 6 0 -2.146421 -1.319571 -0.260737 8 1 0 -2.917513 -1.423874 -1.053188 9 1 0 -2.004236 -2.327878 0.162965 10 6 0 -2.726624 -0.384274 0.829017 11 1 0 -3.763033 -0.694193 1.060368 12 1 0 -2.147226 -0.517303 1.762775 13 6 0 -2.712976 1.099006 0.431662 14 1 0 -3.162771 1.710900 1.235632 15 1 0 -3.344223 1.252016 -0.464440 16 6 0 -1.288298 1.590705 0.146125 17 1 0 -1.311606 2.551924 -0.404969 18 1 0 -0.771888 1.809530 1.109675 19 6 0 2.012867 1.319286 -0.558314 20 1 0 2.528704 1.538545 -1.513823 21 1 0 1.711554 2.301520 -0.142601 22 6 0 2.958470 0.576572 0.409905 23 1 0 3.454300 1.306957 1.075074 24 1 0 3.762030 0.088141 -0.172277 25 6 0 2.239340 -0.483288 1.267725 26 1 0 1.553205 0.037834 1.964460 27 1 0 2.988276 -0.998089 1.897920 28 6 0 1.421348 -1.553806 0.492041 29 1 0 2.061156 -2.431356 0.294687 30 1 0 0.606171 -1.907058 1.153900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.677121 0.000000 3 C 2.100942 1.510128 0.000000 4 C 1.520959 2.139215 1.345646 0.000000 5 H 1.093958 2.322104 2.958611 2.253035 0.000000 6 H 2.204827 1.111757 2.196521 2.670253 2.354566 7 C 3.009083 1.543673 2.546810 3.513728 3.666724 8 H 3.741375 2.147052 3.190824 4.213359 4.187614 9 H 3.231408 2.194274 3.367767 4.091621 3.802696 10 C 3.948974 2.619519 2.814372 3.996629 4.828789 11 H 4.946941 3.536931 3.877601 5.084290 5.758912 12 H 3.954318 3.021850 3.070441 4.034077 4.938231 13 C 4.305155 3.010520 2.493978 3.800888 5.197604 14 H 5.250208 4.066553 3.418253 4.644040 6.200392 15 H 4.754751 3.276915 2.934426 4.266252 5.494662 16 C 3.505061 2.689373 1.470466 2.573200 4.422105 17 H 4.198966 3.451904 2.136257 3.017763 4.990183 18 H 3.793853 3.347590 2.098120 2.814291 4.810758 19 C 2.679406 3.605339 2.605607 1.467667 3.188978 20 H 3.193735 4.168248 3.300038 2.137721 3.360330 21 H 3.543571 4.127828 2.821148 2.127458 4.183914 22 C 2.973267 4.288129 3.583695 2.427716 3.465100 23 H 4.027841 5.220704 4.332717 3.308613 4.568268 24 H 3.241825 4.773673 4.297943 3.007649 3.390087 25 C 2.600477 3.826275 3.460006 2.646133 3.315637 26 H 3.085080 3.881905 3.302189 2.855402 4.008446 27 H 3.491047 4.790462 4.549950 3.723535 4.048459 28 C 1.536023 2.794986 3.060318 2.449482 2.202296 29 H 2.175588 3.557265 4.045491 3.318302 2.338870 30 H 2.158855 2.783900 3.225241 3.060798 2.941278 6 7 8 9 10 6 H 0.000000 7 C 2.134431 0.000000 8 H 2.181277 1.110604 0.000000 9 H 2.777261 1.102916 1.769273 0.000000 10 C 3.382318 1.548863 2.158680 2.177858 0.000000 11 H 4.141682 2.179415 2.390494 2.562738 1.106218 12 H 3.989630 2.176748 3.056937 2.420334 1.106934 13 C 3.625629 2.578742 2.934542 3.509707 1.535642 14 H 4.729319 3.529283 3.889172 4.336421 2.178375 15 H 3.561136 2.844167 2.772921 3.873609 2.175294 16 C 3.363299 3.061309 3.630479 3.983483 2.536861 17 H 3.875729 3.963103 4.336599 4.961325 3.485148 18 H 4.197921 3.682205 4.442587 4.419625 2.951701 19 C 4.077909 4.934753 5.663786 5.473496 5.223943 20 H 4.376649 5.621018 6.216863 6.189377 6.066680 21 H 4.659797 5.292469 6.011322 5.944055 5.277779 22 C 4.927400 5.486805 6.377272 5.755455 5.780932 23 H 5.912029 6.328595 7.251686 6.621147 6.412849 24 H 5.250691 6.074477 6.904962 6.260939 6.582431 25 C 4.678674 4.719159 5.732754 4.757199 4.986288 26 H 4.871071 4.525625 5.588391 4.636525 4.447960 27 H 5.631016 5.579271 6.615790 5.450099 5.846316 28 C 3.580308 3.653836 4.607639 3.527337 4.322850 29 H 4.151829 4.387285 5.255372 4.068842 5.234395 30 H 3.718641 3.150095 4.185816 2.823697 3.678579 11 12 13 14 15 11 H 0.000000 12 H 1.770734 0.000000 13 C 2.171049 2.168961 0.000000 14 H 2.485056 2.504816 1.105938 0.000000 15 H 2.507623 3.086062 1.106745 1.770238 0.000000 16 C 3.490117 2.791955 1.533952 2.171434 2.171251 17 H 4.323654 3.849354 2.185122 2.612605 2.413468 18 H 3.901026 2.780691 2.175400 2.396229 3.066850 19 C 6.327341 5.105574 4.833442 5.491706 5.358335 20 H 7.155246 6.068520 5.608326 6.323140 5.972820 21 H 6.355512 5.144551 4.620853 5.099745 5.173579 22 C 6.871430 5.393973 5.695499 6.279978 6.398800 23 H 7.489641 5.931101 6.204234 6.631334 6.970871 24 H 7.665380 6.247423 6.581208 7.250409 7.206858 25 C 6.009656 4.414543 5.265747 5.830806 6.098184 26 H 5.442025 3.747272 4.655734 5.056756 5.599875 27 H 6.809848 5.159729 6.249160 6.753713 7.123501 28 C 5.285806 3.927318 4.912606 5.676741 5.612323 29 H 6.125781 4.850707 5.939238 6.732985 6.584955 30 H 4.535387 3.143778 4.535943 5.225058 5.310780 16 17 18 19 20 16 C 0.000000 17 H 1.108237 0.000000 18 H 1.114895 1.771042 0.000000 19 C 3.386383 3.548948 3.282893 0.000000 20 H 4.162649 4.123648 4.224936 1.107773 0.000000 21 H 3.096406 3.044837 2.824488 1.108328 1.769213 22 C 4.374137 4.774891 3.990668 1.543774 2.193359 23 H 4.841042 5.143377 4.256107 2.178494 2.759122 24 H 5.278720 5.645012 5.016273 2.173549 2.329059 25 C 4.243072 4.961817 3.788072 2.575846 3.450877 26 H 3.713743 4.487982 3.045591 2.866670 3.911801 27 H 5.297143 6.032816 4.758455 3.514930 4.276180 28 C 4.165307 5.013051 4.062485 3.115734 3.848684 29 H 5.236209 6.057897 5.164829 3.846720 4.387417 30 H 4.103531 5.098084 3.964092 3.914047 4.762884 21 22 23 24 25 21 H 0.000000 22 C 2.198979 0.000000 23 H 2.347137 1.105333 0.000000 24 H 3.017347 1.105988 1.770902 0.000000 25 C 3.165871 1.541527 2.172147 2.172262 0.000000 26 H 3.096620 2.163712 2.452722 3.073611 1.108056 27 H 4.084258 2.166710 2.491484 2.462581 1.105926 28 C 3.917976 2.628308 3.557638 2.935320 1.554607 29 H 4.765874 3.141031 4.065076 3.075531 2.184839 30 H 4.540366 3.500751 4.295108 3.962199 2.169635 26 27 28 29 30 26 H 0.000000 27 H 1.771156 0.000000 28 C 2.172262 2.177287 0.000000 29 H 3.023748 2.341829 1.103810 0.000000 30 H 2.310084 2.655978 1.107862 1.769214 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7069385 0.6963696 0.6112904 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4526864483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000095 -0.000236 -0.000102 Rot= 1.000000 -0.000016 -0.000018 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374261277219E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.21D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.70D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.21D-05 Max=5.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.75D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.28D-07 Max=2.00D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 38 RMS=3.19D-08 Max=2.95D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-09 Max=4.12D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018579506 -0.001209612 0.004927809 2 6 0.007016648 0.001999797 0.002601596 3 6 -0.000480604 0.009090679 -0.000888073 4 6 -0.000986949 0.002639317 0.002191133 5 1 -0.001689677 -0.000395690 0.000367987 6 1 -0.000127838 0.000768899 0.000115347 7 6 0.013399184 -0.003806522 0.002790402 8 1 0.001214210 -0.000888708 0.000197227 9 1 0.001505799 -0.000142135 0.000528773 10 6 0.007016722 -0.002674370 -0.002220340 11 1 0.000646342 -0.000636849 -0.000444217 12 1 0.000377697 0.000160801 -0.000003061 13 6 -0.000941070 -0.002432637 -0.002594123 14 1 -0.000363120 -0.000471636 -0.000170495 15 1 -0.000173962 -0.000478672 -0.000191168 16 6 -0.004078199 0.006617573 -0.002662539 17 1 -0.000786493 0.000542606 -0.000202586 18 1 -0.000432560 0.000776299 -0.000217149 19 6 0.002308877 -0.001760762 0.001090170 20 1 0.000094895 -0.000188765 0.000026348 21 1 0.000442059 -0.000089889 0.000172976 22 6 0.001769829 -0.003576770 -0.000740162 23 1 0.000315879 -0.000455597 -0.000012444 24 1 0.000046034 -0.000431809 -0.000085071 25 6 -0.002964366 -0.001263090 -0.002304639 26 1 -0.000208533 0.000092890 -0.000297922 27 1 -0.000457249 -0.000277020 -0.000071461 28 6 -0.004572638 -0.001019717 -0.001147895 29 1 0.000129559 0.000543909 -0.001219941 30 1 0.000559030 -0.001032519 0.000463517 ------------------------------------------------------------------- Cartesian Forces: Max 0.018579506 RMS 0.003254881 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 = 0.000000676 at pt 33 Maximum DWI gradient std dev = 0.001971831 at pt 36 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 = 0.17523 NET REACTION COORDINATE UP TO THIS POINT = 4.03336 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784368 -1.055339 -0.816287 2 6 0 -0.852958 -0.823746 -0.950724 3 6 0 -0.488396 0.595354 -0.573060 4 6 0 0.837056 0.466993 -0.764879 5 1 0 1.202607 -1.553247 -1.697314 6 1 0 -1.034202 -0.941826 -2.042652 7 6 0 -2.135675 -1.322794 -0.258279 8 1 0 -2.906257 -1.433522 -1.050681 9 1 0 -1.988873 -2.329184 0.168567 10 6 0 -2.720836 -0.386507 0.827322 11 1 0 -3.756660 -0.700423 1.056450 12 1 0 -2.143270 -0.515648 1.762781 13 6 0 -2.713794 1.096916 0.429460 14 1 0 -3.166499 1.706219 1.233824 15 1 0 -3.345949 1.247055 -0.466444 16 6 0 -1.291738 1.596240 0.143850 17 1 0 -1.319542 2.557210 -0.407267 18 1 0 -0.776269 1.817506 1.107415 19 6 0 2.014792 1.317789 -0.557480 20 1 0 2.529665 1.536560 -1.513640 21 1 0 1.716007 2.300615 -0.140974 22 6 0 2.959897 0.573455 0.409258 23 1 0 3.457425 1.302291 1.074907 24 1 0 3.762402 0.083649 -0.173138 25 6 0 2.236807 -0.484420 1.265902 26 1 0 1.550994 0.038743 1.961476 27 1 0 2.983666 -1.000814 1.897404 28 6 0 1.417627 -1.554754 0.491159 29 1 0 2.062357 -2.426605 0.283286 30 1 0 0.610990 -1.917030 1.158136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.659080 0.000000 3 C 2.098542 1.513071 0.000000 4 C 1.524111 2.134642 1.345398 0.000000 5 H 1.095009 2.305410 2.956336 2.254868 0.000000 6 H 2.196373 1.113149 2.195571 2.668161 2.344442 7 C 2.984888 1.540744 2.547922 3.506724 3.642535 8 H 3.717348 2.144261 3.192258 4.207854 4.161157 9 H 3.206787 2.193048 3.369624 4.083602 3.777451 10 C 3.928771 2.615644 2.812278 3.990258 4.809207 11 H 4.924840 3.532060 3.875035 5.077631 5.736276 12 H 3.938772 3.020421 3.070682 4.029516 4.923796 13 C 4.291995 3.009412 2.491788 3.798919 5.185048 14 H 5.238178 4.065150 3.416297 4.643162 6.189085 15 H 4.741616 3.276850 2.932863 4.265570 5.481431 16 C 3.501850 2.692017 1.470065 2.575413 4.419379 17 H 4.200505 3.455996 2.137093 3.024535 4.992125 18 H 3.793344 3.349333 2.097742 2.816414 4.810866 19 C 2.685640 3.600667 2.605399 1.467627 3.194012 20 H 3.201609 4.162938 3.298371 2.137648 3.367748 21 H 3.547735 4.125156 2.820284 2.126965 4.187842 22 C 2.981251 4.282474 3.585547 2.428247 3.471105 23 H 4.034881 5.215612 4.334173 3.308907 4.574222 24 H 3.252633 4.767552 4.300123 3.009112 3.399278 25 C 2.602122 3.817750 3.460408 2.643588 3.315510 26 H 3.082320 3.873471 3.300423 2.850634 4.005315 27 H 3.493424 4.781514 4.550402 3.721578 4.049612 28 C 1.536179 2.787285 3.064058 2.449929 2.199011 29 H 2.173175 3.548380 4.046221 3.312540 2.329099 30 H 2.161231 2.790288 3.243110 3.071264 2.938698 6 7 8 9 10 6 H 0.000000 7 C 2.131284 0.000000 8 H 2.174940 1.110836 0.000000 9 H 2.779506 1.102983 1.769285 0.000000 10 C 3.374887 1.548410 2.158127 2.178008 0.000000 11 H 4.132130 2.177946 2.387597 2.562473 1.106335 12 H 3.986601 2.176287 3.056175 2.419560 1.106952 13 C 3.617850 2.581124 2.937851 3.511657 1.535867 14 H 4.721666 3.530423 3.891614 4.336595 2.177927 15 H 3.552436 2.848195 2.778516 3.877419 2.175574 16 C 3.359895 3.065077 3.634974 3.986924 2.537862 17 H 3.872874 3.967707 4.342532 4.965525 3.486159 18 H 4.195636 3.684370 4.445605 4.421185 2.952535 19 C 4.075286 4.928344 5.659477 5.464146 5.220007 20 H 4.373030 5.614021 6.211679 6.179885 6.061852 21 H 4.657623 5.289452 6.011378 5.937760 5.276722 22 C 4.925521 5.477793 6.369547 5.742261 5.776419 23 H 5.910156 6.320698 7.245636 6.608420 6.409699 24 H 5.249199 6.064045 6.895136 6.246254 6.576803 25 C 4.674960 4.705804 5.720005 4.739585 4.977967 26 H 4.865983 4.513604 5.577431 4.620850 4.440233 27 H 5.627681 5.564018 6.600730 5.429511 5.836420 28 C 3.578735 3.638876 4.592161 3.508283 4.313314 29 H 4.147678 4.374376 5.239542 4.054024 5.228471 30 H 3.728636 3.146986 4.181349 2.812189 3.681440 11 12 13 14 15 11 H 0.000000 12 H 1.770896 0.000000 13 C 2.170510 2.168780 0.000000 14 H 2.484287 2.502696 1.105981 0.000000 15 H 2.506105 3.085936 1.106709 1.770296 0.000000 16 C 3.490465 2.793943 1.533995 2.171375 2.171214 17 H 4.323678 3.850986 2.185523 2.613162 2.413780 18 H 3.901960 2.782410 2.175517 2.396156 3.066871 19 C 6.323576 5.102410 4.835531 5.495946 5.361980 20 H 7.150339 6.064884 5.609170 6.326423 5.975221 21 H 6.355324 5.142922 4.625735 5.107078 5.180668 22 C 6.866859 5.390777 5.697823 6.284567 6.401896 23 H 7.486937 5.928394 6.208278 6.638131 6.976009 24 H 7.659174 6.243709 6.582624 7.254098 7.208896 25 C 6.001015 4.408281 5.263906 5.830579 6.096408 26 H 5.434761 3.740911 4.653517 5.056154 5.597755 27 H 6.799224 5.151601 6.246310 6.752252 7.120725 28 C 5.274722 3.921321 4.909562 5.674479 5.608814 29 H 6.118697 4.850563 5.937018 6.732362 6.580854 30 H 4.535068 3.148876 4.546320 5.234796 5.320532 16 17 18 19 20 16 C 0.000000 17 H 1.108136 0.000000 18 H 1.114954 1.771036 0.000000 19 C 3.391539 3.560408 3.288102 0.000000 20 H 4.165808 4.133059 4.228245 1.107789 0.000000 21 H 3.102225 3.057992 2.829013 1.108465 1.769189 22 C 4.380973 4.787023 3.999253 1.543321 2.193219 23 H 4.848486 5.156653 4.265052 2.178559 2.759745 24 H 5.285143 5.656807 5.024501 2.173698 2.329707 25 C 4.247208 4.969771 3.795077 2.573319 3.449054 26 H 3.716273 4.493728 3.051159 2.862902 3.908667 27 H 5.300823 6.040583 4.764885 3.512990 4.275465 28 C 4.170138 5.020708 4.070024 3.115727 3.848645 29 H 5.239531 6.062386 5.171989 3.837922 4.376528 30 H 4.122162 5.118229 3.984197 3.921487 4.769380 21 22 23 24 25 21 H 0.000000 22 C 2.198431 0.000000 23 H 2.346817 1.105362 0.000000 24 H 3.017234 1.105943 1.770795 0.000000 25 C 3.163376 1.541362 2.172262 2.172781 0.000000 26 H 3.092505 2.163401 2.452965 3.073909 1.108090 27 H 4.081835 2.166440 2.491031 2.463663 1.106009 28 C 3.918225 2.629558 3.558685 2.936601 1.554637 29 H 4.758841 3.133976 4.059254 3.065919 2.183586 30 H 4.549426 3.504382 4.298040 3.963131 2.169623 26 27 28 29 30 26 H 0.000000 27 H 1.771252 0.000000 28 C 2.172292 2.176432 0.000000 29 H 3.025848 2.342450 1.104089 0.000000 30 H 2.313873 2.648691 1.107595 1.769603 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7066727 0.6980272 0.6119879 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5929189007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000111 -0.000280 -0.000100 Rot= 1.000000 -0.000003 -0.000019 -0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.358283603863E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.19D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.66D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.18D-05 Max=5.69D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.67D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.46D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.22D-07 Max=1.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 34 RMS=3.15D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014285283 -0.000514853 0.004328970 2 6 0.004532140 0.003034777 0.002068629 3 6 -0.000522655 0.008358201 -0.000756769 4 6 -0.000950062 0.002372310 0.002115281 5 1 -0.001322741 -0.000278387 0.000320596 6 1 -0.000125893 0.000709513 0.000098190 7 6 0.011932862 -0.003786260 0.002989299 8 1 0.001031116 -0.001012241 0.000303938 9 1 0.001528217 -0.000104855 0.000573832 10 6 0.006611113 -0.002581031 -0.001770468 11 1 0.000621089 -0.000592789 -0.000332675 12 1 0.000399427 0.000167520 -0.000001883 13 6 -0.000980691 -0.002485267 -0.002589949 14 1 -0.000370226 -0.000456777 -0.000190910 15 1 -0.000163881 -0.000502750 -0.000202113 16 6 -0.004029797 0.006412504 -0.002696804 17 1 -0.000782684 0.000496645 -0.000248651 18 1 -0.000436051 0.000799150 -0.000232267 19 6 0.002226220 -0.001757582 0.000882604 20 1 0.000095051 -0.000203576 0.000011160 21 1 0.000440108 -0.000090529 0.000148663 22 6 0.001591026 -0.003760101 -0.000777479 23 1 0.000301753 -0.000468488 -0.000021747 24 1 0.000026140 -0.000455907 -0.000084990 25 6 -0.002993313 -0.001401988 -0.001988201 26 1 -0.000226530 0.000085948 -0.000292921 27 1 -0.000455337 -0.000259333 -0.000031492 28 6 -0.004203648 -0.001242201 -0.000933271 29 1 0.000073852 0.000440986 -0.001031408 30 1 0.000438678 -0.000922639 0.000342837 ------------------------------------------------------------------- Cartesian Forces: Max 0.014285283 RMS 0.002812719 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 = 0.000000476 at pt 33 Maximum DWI gradient std dev = 0.002029505 at pt 36 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 = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 4.20853 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772380 -1.055485 -0.812463 2 6 0 -0.849517 -0.820406 -0.949006 3 6 0 -0.488920 0.603067 -0.573717 4 6 0 0.836169 0.469189 -0.762860 5 1 0 1.189286 -1.555718 -1.693944 6 1 0 -1.035750 -0.933905 -2.041737 7 6 0 -2.124863 -1.326432 -0.255290 8 1 0 -2.895522 -1.445836 -1.046660 9 1 0 -1.971216 -2.330257 0.175485 10 6 0 -2.714676 -0.388939 0.825856 11 1 0 -3.749737 -0.706963 1.053339 12 1 0 -2.138529 -0.513670 1.762824 13 6 0 -2.714762 1.094493 0.426961 14 1 0 -3.170808 1.701119 1.231518 15 1 0 -3.347793 1.241131 -0.468860 16 6 0 -1.295601 1.602306 0.141215 17 1 0 -1.328509 2.562669 -0.410442 18 1 0 -0.781280 1.826822 1.104660 19 6 0 2.016907 1.316106 -0.556712 20 1 0 2.530765 1.534129 -1.513595 21 1 0 1.721078 2.299610 -0.139393 22 6 0 2.961341 0.569732 0.408496 23 1 0 3.460840 1.296838 1.074600 24 1 0 3.762568 0.078244 -0.174128 25 6 0 2.233925 -0.485837 1.264160 26 1 0 1.548277 0.039691 1.958161 27 1 0 2.978476 -1.003677 1.897328 28 6 0 1.413783 -1.556025 0.490346 29 1 0 2.063094 -2.422404 0.272509 30 1 0 0.615080 -1.927025 1.161598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644522 0.000000 3 C 2.097301 1.515635 0.000000 4 C 1.526813 2.130550 1.345199 0.000000 5 H 1.095925 2.291796 2.954934 2.256513 0.000000 6 H 2.189801 1.114283 2.194627 2.666135 2.336320 7 C 2.962747 1.537469 2.549642 3.499942 3.620204 8 H 3.696042 2.141690 3.195843 4.203972 4.137234 9 H 3.182515 2.191424 3.370890 4.074163 3.752792 10 C 3.909978 2.610578 2.810138 3.983579 4.790791 11 H 4.904306 3.526121 3.872521 5.070744 5.715058 12 H 3.924163 3.018221 3.070462 4.024167 4.910138 13 C 4.280039 3.006537 2.489424 3.796814 5.173340 14 H 5.227376 4.062163 3.414252 4.642313 6.178651 15 H 4.729517 3.274425 2.931088 4.264724 5.468846 16 C 3.499986 2.693902 1.469810 2.577936 4.417645 17 H 4.203141 3.459000 2.138132 3.031945 4.994775 18 H 3.794326 3.351121 2.097617 2.819032 4.812160 19 C 2.690483 3.596522 2.605356 1.467620 3.197753 20 H 3.207742 4.157993 3.296777 2.137605 3.373314 21 H 3.551016 4.122855 2.819748 2.126550 4.190821 22 C 2.987243 4.277608 3.587499 2.428691 3.475337 23 H 4.040080 5.211227 4.335766 3.309103 4.578413 24 H 3.260988 4.762283 4.302355 3.010524 3.406091 25 C 2.602494 3.810204 3.460836 2.640948 3.314558 26 H 3.078601 3.865333 3.298177 2.845263 4.001509 27 H 3.494640 4.773755 4.550882 3.719598 4.050084 28 C 1.535985 2.781258 3.068255 2.450644 2.195796 29 H 2.170616 3.541440 4.047512 3.307362 2.319832 30 H 2.163618 2.797195 3.260599 3.081276 2.936273 6 7 8 9 10 6 H 0.000000 7 C 2.128765 0.000000 8 H 2.170485 1.111053 0.000000 9 H 2.782261 1.103105 1.769232 0.000000 10 C 3.367324 1.547789 2.157789 2.178172 0.000000 11 H 4.122709 2.176342 2.384452 2.562976 1.106453 12 H 3.983391 2.175673 3.055351 2.418187 1.106983 13 C 3.609425 2.583472 2.942364 3.513548 1.536128 14 H 4.713388 3.531383 3.894767 4.336615 2.177375 15 H 3.542636 2.851938 2.785353 3.881361 2.175835 16 C 3.356362 3.069593 3.641698 3.990324 2.539205 17 H 3.869478 3.972828 4.350680 4.969619 3.487389 18 H 4.193587 3.687504 4.450672 4.422739 2.953870 19 C 4.072660 4.922207 5.656884 5.453183 5.215990 20 H 4.369227 5.607229 6.208285 6.168817 6.056886 21 H 4.655601 5.287048 6.013692 5.930248 5.275975 22 C 4.923545 5.468594 6.362612 5.726635 5.771516 23 H 5.908222 6.312704 7.240535 6.593289 6.406303 24 H 5.247501 6.053226 6.885804 6.228915 6.570610 25 C 4.671241 4.691947 5.707251 4.719143 4.968918 26 H 4.860480 4.500846 5.566245 4.602327 4.431546 27 H 5.624510 5.548153 6.585319 5.405923 5.825627 28 C 3.577525 3.623631 4.576531 3.486659 4.303351 29 H 4.144176 4.361045 5.223195 4.036528 5.221902 30 H 3.738032 3.142543 4.175198 2.797131 3.683166 11 12 13 14 15 11 H 0.000000 12 H 1.771080 0.000000 13 C 2.169970 2.168586 0.000000 14 H 2.483097 2.500636 1.106022 0.000000 15 H 2.504740 3.085784 1.106673 1.770367 0.000000 16 C 3.491057 2.795979 1.534126 2.171388 2.171205 17 H 4.323829 3.852672 2.185974 2.613880 2.413997 18 H 3.903132 2.784458 2.175761 2.396193 3.066918 19 C 6.319752 5.098625 4.837915 5.500763 5.365944 20 H 7.145372 6.060586 5.610222 6.330202 5.977856 21 H 6.355462 5.140966 4.631386 5.115480 5.188678 22 C 6.861802 5.386709 5.700339 6.289726 6.405131 23 H 7.483855 5.924907 6.212765 6.645813 6.981609 24 H 7.652317 6.238998 6.584063 7.258187 7.210854 25 C 5.991457 4.400885 5.261925 5.830522 6.094371 26 H 5.426338 3.733216 4.650880 5.055503 5.595122 27 H 6.787430 5.142172 6.243177 6.750772 7.117562 28 C 5.263060 3.914668 4.906542 5.672460 5.605066 29 H 6.110764 4.849530 5.934672 6.731781 6.576383 30 H 4.533420 3.153000 4.555998 5.244166 5.329163 16 17 18 19 20 16 C 0.000000 17 H 1.108019 0.000000 18 H 1.114971 1.771007 0.000000 19 C 3.397312 3.573112 3.294061 0.000000 20 H 4.169427 4.143529 4.232087 1.107794 0.000000 21 H 3.108911 3.072889 2.834253 1.108580 1.769176 22 C 4.388531 4.800549 4.009005 1.542937 2.193147 23 H 4.856774 5.171610 4.275204 2.178645 2.760453 24 H 5.292191 5.669857 5.033823 2.173937 2.330475 25 C 4.251929 4.978817 3.803326 2.570928 3.447361 26 H 3.718965 4.500178 3.057635 2.858923 3.905345 27 H 5.304980 6.049359 4.772401 3.511171 4.274962 28 C 4.175849 5.029436 4.079134 3.115963 3.848699 29 H 5.243698 6.067977 5.180623 3.829647 4.366124 30 H 4.141022 5.138697 4.005550 3.928818 4.775573 21 22 23 24 25 21 H 0.000000 22 C 2.197933 0.000000 23 H 2.346509 1.105386 0.000000 24 H 3.017176 1.105883 1.770687 0.000000 25 C 3.160962 1.541272 2.172368 2.173387 0.000000 26 H 3.088175 2.163135 2.453365 3.074285 1.108120 27 H 4.079336 2.166224 2.490366 2.465012 1.106081 28 C 3.918791 2.630680 3.559582 2.937542 1.554582 29 H 4.752268 3.127014 4.053370 3.056295 2.182395 30 H 4.558536 3.507976 4.301071 3.963830 2.169839 26 27 28 29 30 26 H 0.000000 27 H 1.771380 0.000000 28 C 2.172298 2.175535 0.000000 29 H 3.027932 2.343234 1.104387 0.000000 30 H 2.318046 2.641876 1.107315 1.769922 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7063651 0.6996397 0.6126406 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7245826179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000120 -0.000321 -0.000093 Rot= 1.000000 0.000014 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344269238311E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.18D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.63D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.16D-05 Max=5.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.61D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.17D-07 Max=1.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.11D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.58D-09 Max=3.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010593987 0.000167810 0.003602891 2 6 0.002616966 0.003801750 0.001481277 3 6 -0.000541341 0.007598659 -0.000601702 4 6 -0.000891601 0.002193105 0.002061963 5 1 -0.001000199 -0.000158242 0.000260773 6 1 -0.000141514 0.000668987 0.000076157 7 6 0.010446960 -0.003738756 0.003172805 8 1 0.000861528 -0.001113931 0.000404721 9 1 0.001529167 -0.000060407 0.000615487 10 6 0.006116783 -0.002440377 -0.001262299 11 1 0.000587868 -0.000540010 -0.000210728 12 1 0.000417027 0.000176841 0.000002096 13 6 -0.001015121 -0.002513069 -0.002570372 14 1 -0.000372866 -0.000431837 -0.000213863 15 1 -0.000151576 -0.000525062 -0.000212706 16 6 -0.003960893 0.006114860 -0.002747519 17 1 -0.000772731 0.000442445 -0.000297331 18 1 -0.000436694 0.000814307 -0.000249499 19 6 0.002147562 -0.001715986 0.000715482 20 1 0.000095561 -0.000217605 -0.000001749 21 1 0.000441099 -0.000086242 0.000125388 22 6 0.001395850 -0.003924644 -0.000789883 23 1 0.000290367 -0.000479137 -0.000032823 24 1 0.000001301 -0.000480769 -0.000086174 25 6 -0.002954988 -0.001522325 -0.001613801 26 1 -0.000241742 0.000077154 -0.000283344 27 1 -0.000446918 -0.000235328 0.000015820 28 6 -0.003761575 -0.001407789 -0.000752944 29 1 0.000021893 0.000332231 -0.000837736 30 1 0.000313814 -0.000796634 0.000229612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010593987 RMS 0.002446708 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 = 0.000000284 at pt 33 Maximum DWI gradient std dev = 0.001920281 at pt 47 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 = 0.17513 NET REACTION COORDINATE UP TO THIS POINT = 4.38366 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762499 -1.054944 -0.808984 2 6 0 -0.847402 -0.815994 -0.947702 3 6 0 -0.489517 0.610919 -0.574279 4 6 0 0.835244 0.471516 -0.760639 5 1 0 1.178127 -1.556978 -1.690982 6 1 0 -1.037743 -0.925453 -2.040991 7 6 0 -2.114254 -1.330438 -0.251744 8 1 0 -2.885532 -1.460784 -1.041003 9 1 0 -1.951484 -2.330948 0.183790 10 6 0 -2.708315 -0.391497 0.824774 11 1 0 -3.742413 -0.713612 1.051417 12 1 0 -2.133007 -0.511311 1.762951 13 6 0 -2.715889 1.091755 0.424180 14 1 0 -3.175666 1.695773 1.228626 15 1 0 -3.349711 1.234204 -0.471717 16 6 0 -1.299865 1.608757 0.138191 17 1 0 -1.338428 2.568082 -0.414653 18 1 0 -0.786899 1.837439 1.101347 19 6 0 2.019209 1.314278 -0.556002 20 1 0 2.532019 1.531229 -1.513689 21 1 0 1.726810 2.298572 -0.137894 22 6 0 2.962752 0.565384 0.407642 23 1 0 3.464563 1.290589 1.074109 24 1 0 3.762416 0.071847 -0.175267 25 6 0 2.230757 -0.487547 1.262621 26 1 0 1.545050 0.040635 1.954592 27 1 0 2.972784 -1.006576 1.897868 28 6 0 1.409942 -1.557591 0.489591 29 1 0 2.063248 -2.419016 0.262803 30 1 0 0.618133 -1.936574 1.164086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.633439 0.000000 3 C 2.097077 1.517764 0.000000 4 C 1.528957 2.126963 1.345047 0.000000 5 H 1.096679 2.281291 2.954291 2.257852 0.000000 6 H 2.185287 1.115119 2.193681 2.664377 2.330538 7 C 2.943149 1.534251 2.551994 3.493644 3.600347 8 H 3.677863 2.139728 3.201668 4.201971 4.116437 9 H 3.159033 2.189602 3.371439 4.063447 3.729378 10 C 3.893056 2.604777 2.808070 3.976824 4.774076 11 H 4.885882 3.519666 3.870221 5.063893 5.695940 12 H 3.910799 3.015502 3.069708 4.018080 4.897620 13 C 4.269449 3.002134 2.486937 3.794606 5.162660 14 H 5.217993 4.057856 3.412151 4.641484 6.169280 15 H 4.718498 3.269774 2.929115 4.263686 5.456979 16 C 3.499398 2.695051 1.469679 2.580678 4.416808 17 H 4.206627 3.460812 2.139303 3.039760 4.997818 18 H 3.796826 3.353054 2.097740 2.822071 4.814613 19 C 2.693796 3.592902 2.605523 1.467616 3.199955 20 H 3.211869 4.153346 3.295321 2.137551 3.376608 21 H 3.553354 4.121028 2.819699 2.126225 4.192660 22 C 2.991113 4.273457 3.589485 2.428988 3.477575 23 H 4.043355 5.207539 4.337498 3.309155 4.580629 24 H 3.266612 4.757661 4.304502 3.011766 3.410134 25 C 2.601782 3.803744 3.461318 2.638341 3.312927 26 H 3.074090 3.857583 3.295432 2.839359 3.997150 27 H 3.494960 4.767327 4.551409 3.717727 4.050133 28 C 1.535622 2.776937 3.072817 2.451658 2.192861 29 H 2.168264 3.536508 4.049423 3.303121 2.311672 30 H 2.165899 2.804129 3.276969 3.090404 2.934127 6 7 8 9 10 6 H 0.000000 7 C 2.127038 0.000000 8 H 2.168151 1.111211 0.000000 9 H 2.785675 1.103270 1.769110 0.000000 10 C 3.359840 1.547065 2.157754 2.178331 0.000000 11 H 4.113770 2.174766 2.381330 2.564368 1.106564 12 H 3.980087 2.174930 3.054497 2.416149 1.107028 13 C 3.600329 2.585703 2.948049 3.515252 1.536414 14 H 4.704459 3.532145 3.898621 4.336449 2.176743 15 H 3.531563 2.855194 2.793297 3.885234 2.176047 16 C 3.352575 3.074760 3.650605 3.993490 2.540894 17 H 3.865252 3.978305 4.360918 4.973376 3.488822 18 H 4.191752 3.691636 4.457825 4.424208 2.955755 19 C 4.070202 4.916565 5.656207 5.440714 5.212072 20 H 4.365380 5.600848 6.206886 6.156269 6.051974 21 H 4.653909 5.285494 6.018477 5.921636 5.275749 22 C 4.921622 5.459388 6.356599 5.708639 5.766335 23 H 5.906391 6.304830 7.236537 6.575847 6.402813 24 H 5.245671 6.042144 6.877039 6.208944 6.563926 25 C 4.667838 4.677915 5.694760 4.696077 4.959372 26 H 4.854773 4.487568 5.554989 4.581035 4.422029 27 H 5.621878 5.532059 6.569865 5.379631 5.814184 28 C 3.576955 3.608481 4.561052 3.462771 4.293270 29 H 4.141780 4.347561 5.206587 4.016475 5.214831 30 H 3.746573 3.136546 4.167069 2.778388 3.683430 11 12 13 14 15 11 H 0.000000 12 H 1.771269 0.000000 13 C 2.169453 2.168382 0.000000 14 H 2.481480 2.498772 1.106059 0.000000 15 H 2.503626 3.085601 1.106641 1.770454 0.000000 16 C 3.491908 2.797974 1.534342 2.171463 2.171209 17 H 4.324121 3.854345 2.186454 2.614715 2.414073 18 H 3.904538 2.786818 2.176144 2.396347 3.066990 19 C 6.316045 5.094233 4.840601 5.506102 5.370178 20 H 7.140559 6.055643 5.611507 6.334433 5.980692 21 H 6.356108 5.138758 4.637877 5.124940 5.197632 22 C 6.856349 5.381718 5.703008 6.295393 6.408415 23 H 7.480498 5.920654 6.217711 6.654374 6.987639 24 H 7.644878 6.233199 6.585437 7.262577 7.212580 25 C 5.981177 4.392417 5.259894 5.830734 6.092125 26 H 5.416814 3.724174 4.647861 5.054865 5.591982 27 H 6.774672 5.131529 6.239851 6.749371 7.114069 28 C 5.251163 3.907510 4.903651 5.670834 5.601119 29 H 6.102132 4.847509 5.932260 6.731310 6.571580 30 H 4.530198 3.155754 4.564421 5.252716 5.336054 16 17 18 19 20 16 C 0.000000 17 H 1.107894 0.000000 18 H 1.114943 1.770954 0.000000 19 C 3.403655 3.586883 3.300719 0.000000 20 H 4.173494 4.154913 4.236437 1.107794 0.000000 21 H 3.116541 3.089484 2.840263 1.108668 1.769178 22 C 4.396718 4.815300 4.019855 1.542637 2.193149 23 H 4.865896 5.188172 4.286574 2.178733 2.761204 24 H 5.299720 5.683934 5.044138 2.174251 2.331319 25 C 4.257243 4.988908 3.812849 2.568797 3.445884 26 H 3.721808 4.507300 3.065048 2.854834 3.901917 27 H 5.309609 6.059083 4.781013 3.509580 4.274746 28 C 4.182379 5.039085 4.089815 3.116425 3.848766 29 H 5.248715 6.074660 5.190752 3.822286 4.356617 30 H 4.159392 5.158728 4.027558 3.935702 4.781119 21 22 23 24 25 21 H 0.000000 22 C 2.197522 0.000000 23 H 2.346224 1.105403 0.000000 24 H 3.017183 1.105814 1.770590 0.000000 25 C 3.158775 1.541256 2.172460 2.174033 0.000000 26 H 3.083798 2.162936 2.454011 3.074733 1.108149 27 H 4.076859 2.166087 2.489457 2.466658 1.106134 28 C 3.919711 2.631531 3.560233 2.937896 1.554447 29 H 4.746513 3.120373 4.047601 3.046879 2.181346 30 H 4.567359 3.511301 4.304049 3.964105 2.170240 26 27 28 29 30 26 H 0.000000 27 H 1.771523 0.000000 28 C 2.172281 2.174703 0.000000 29 H 3.029944 2.344286 1.104670 0.000000 30 H 2.322375 2.635850 1.107038 1.770146 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059903 0.7011618 0.6132340 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8431497609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000122 -0.000353 -0.000082 Rot= 1.000000 0.000034 -0.000021 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331810622081E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.16D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.47D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.57D-06 Max=9.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.39D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.13D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.08D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007688651 0.000781473 0.002822400 2 6 0.001314117 0.004241619 0.000927206 3 6 -0.000539629 0.006852481 -0.000433129 4 6 -0.000819342 0.002109115 0.002024473 5 1 -0.000734698 -0.000043599 0.000195009 6 1 -0.000164522 0.000636582 0.000054868 7 6 0.009096365 -0.003639306 0.003323408 8 1 0.000723132 -0.001179309 0.000489739 9 1 0.001506967 -0.000011163 0.000647121 10 6 0.005580783 -0.002260931 -0.000738755 11 1 0.000550386 -0.000484635 -0.000090944 12 1 0.000427972 0.000188574 0.000009096 13 6 -0.001050145 -0.002511795 -0.002536262 14 1 -0.000371751 -0.000398378 -0.000237732 15 1 -0.000138430 -0.000543892 -0.000222067 16 6 -0.003882585 0.005737766 -0.002806856 17 1 -0.000757228 0.000382467 -0.000345669 18 1 -0.000435678 0.000820410 -0.000267462 19 6 0.002083244 -0.001638243 0.000600568 20 1 0.000097564 -0.000229111 -0.000010723 21 1 0.000444988 -0.000077804 0.000105323 22 6 0.001203548 -0.004057292 -0.000773159 23 1 0.000283282 -0.000487303 -0.000044454 24 1 -0.000026539 -0.000504525 -0.000088436 25 6 -0.002862200 -0.001617427 -0.001223947 26 1 -0.000252113 0.000066715 -0.000269466 27 1 -0.000434117 -0.000210329 0.000063503 28 6 -0.003323862 -0.001486188 -0.000643689 29 1 -0.000025361 0.000229739 -0.000661507 30 1 0.000194504 -0.000665712 0.000131541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096365 RMS 0.002164589 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 = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.001789102 at pt 36 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 = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 4.55879 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754616 -1.053682 -0.806070 2 6 0 -0.846312 -0.810789 -0.946872 3 6 0 -0.490162 0.618709 -0.574698 4 6 0 0.834311 0.474033 -0.758230 5 1 0 1.169180 -1.556835 -1.688661 6 1 0 -1.040263 -0.916591 -2.040444 7 6 0 -2.104029 -1.334690 -0.247673 8 1 0 -2.876316 -1.477910 -1.033803 9 1 0 -1.930174 -2.331127 0.193362 10 6 0 -2.701939 -0.394086 0.824192 11 1 0 -3.734873 -0.720177 1.050910 12 1 0 -2.126815 -0.508532 1.763221 13 6 0 -2.717177 1.088753 0.421162 14 1 0 -3.180992 1.690400 1.225109 15 1 0 -3.351657 1.226332 -0.475001 16 6 0 -1.304472 1.615383 0.134784 17 1 0 -1.349116 2.573199 -0.419975 18 1 0 -0.793064 1.849174 1.097463 19 6 0 2.021681 1.312374 -0.555323 20 1 0 2.533447 1.527895 -1.513890 21 1 0 1.733199 2.297577 -0.136488 22 6 0 2.964090 0.560454 0.406737 23 1 0 3.468606 1.283604 1.073412 24 1 0 3.761852 0.064470 -0.176563 25 6 0 2.227395 -0.489532 1.261375 26 1 0 1.541381 0.041522 1.950885 27 1 0 2.966709 -1.009448 1.899104 28 6 0 1.406192 -1.559358 0.488838 29 1 0 2.062733 -2.416569 0.254392 30 1 0 0.619957 -1.945249 1.165512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.625360 0.000000 3 C 2.097594 1.519481 0.000000 4 C 1.530541 2.123876 1.344933 0.000000 5 H 1.097266 2.273553 2.954204 2.258819 0.000000 6 H 2.182674 1.115665 2.192754 2.663069 2.327079 7 C 2.926196 1.531405 2.554854 3.487978 3.583251 8 H 3.662718 2.138580 3.209411 4.201759 4.098915 9 H 3.136690 2.187765 3.371214 4.051769 3.707766 10 C 3.878221 2.598781 2.806173 3.970234 4.759409 11 H 4.869816 3.513278 3.868251 5.057328 5.679346 12 H 3.898857 3.012582 3.068414 4.011410 4.886512 13 C 4.260220 2.996650 2.484405 3.792349 5.153082 14 H 5.210056 4.052676 3.410042 4.640672 6.161053 15 H 4.708455 3.263323 2.926994 4.262452 5.445819 16 C 3.499852 2.695589 1.469634 2.583515 4.416658 17 H 4.210585 3.461475 2.140507 3.047666 5.000855 18 H 3.800701 3.355227 2.098074 2.825413 4.818068 19 C 2.695653 3.589779 2.605936 1.467594 3.200557 20 H 3.213999 4.148943 3.294073 2.137454 3.377474 21 H 3.554842 4.119775 2.820277 2.126000 4.193310 22 C 2.993009 4.269863 3.591443 2.429110 3.477830 23 H 4.044885 5.204474 4.339378 3.309052 4.580884 24 H 3.269558 4.753381 4.306428 3.012736 3.411308 25 C 2.600321 3.798321 3.461861 2.635896 3.310841 26 H 3.069083 3.850261 3.292246 2.833075 3.992439 27 H 3.494749 4.762161 4.551983 3.716082 4.050037 28 C 1.535267 2.774058 3.077539 2.452939 2.190362 29 H 2.166382 3.533286 4.051861 3.300001 2.305002 30 H 2.167985 2.810536 3.291592 3.098332 2.932373 6 7 8 9 10 6 H 0.000000 7 C 2.126130 0.000000 8 H 2.167832 1.111279 0.000000 9 H 2.789757 1.103460 1.768926 0.000000 10 C 3.352659 1.546327 2.158061 2.178462 0.000000 11 H 4.105602 2.173384 2.378509 2.566610 1.106656 12 H 3.976804 2.174109 3.053652 2.413499 1.107087 13 C 3.590675 2.587734 2.954659 3.516653 1.536710 14 H 4.694993 3.532720 3.903037 4.336096 2.176077 15 H 3.519271 2.857811 2.801987 3.888809 2.176187 16 C 3.348480 3.080340 3.661250 3.996232 2.542865 17 H 3.860045 3.983865 4.372712 4.976567 3.490396 18 H 4.190110 3.696622 4.466736 4.425532 2.958158 19 C 4.068091 4.911524 5.657296 5.427041 5.208421 20 H 4.361671 5.594987 6.207325 6.142530 6.047306 21 H 4.652743 5.284888 6.025538 5.912191 5.276212 22 C 4.919877 5.450288 6.351411 5.688636 5.761015 23 H 5.904816 6.297221 7.233557 6.556492 6.399405 24 H 5.243743 6.030859 6.868703 6.186670 6.556858 25 C 4.664973 4.663985 5.682658 4.670921 4.949603 26 H 4.849079 4.473995 5.543743 4.557416 4.411911 27 H 5.620007 5.516051 6.554566 5.351247 5.802385 28 C 3.577088 3.593686 4.545872 3.437189 4.283347 29 H 4.140626 4.334101 5.189868 3.994287 5.207419 30 H 3.754014 3.128894 4.156840 2.756292 3.682065 11 12 13 14 15 11 H 0.000000 12 H 1.771449 0.000000 13 C 2.168990 2.168172 0.000000 14 H 2.479519 2.497230 1.106090 0.000000 15 H 2.502830 3.085389 1.106617 1.770553 0.000000 16 C 3.492989 2.799833 1.534628 2.171580 2.171212 17 H 4.324542 3.855933 2.186934 2.615607 2.413970 18 H 3.906146 2.789427 2.176657 2.396603 3.067079 19 C 6.312619 5.089338 4.843583 5.511864 5.374626 20 H 7.136096 6.050168 5.613049 6.339033 5.983701 21 H 6.357403 5.136424 4.645221 5.135356 5.207487 22 C 6.850626 5.375880 5.705795 6.301471 6.411670 23 H 7.477015 5.915769 6.223127 6.663756 6.994058 24 H 7.636966 6.226354 6.586672 7.267147 7.213945 25 C 5.970438 4.383075 5.257921 5.831301 6.089746 26 H 5.406385 3.713952 4.644573 5.054340 5.588427 27 H 6.761236 5.119899 6.236450 6.748161 7.110333 28 C 5.239342 3.900054 4.900943 5.669681 5.596979 29 H 6.092981 4.844531 5.929809 6.730984 6.566457 30 H 4.525316 3.156924 4.571180 5.260106 5.340780 16 17 18 19 20 16 C 0.000000 17 H 1.107774 0.000000 18 H 1.114876 1.770882 0.000000 19 C 3.410478 3.601426 3.307967 0.000000 20 H 4.177967 4.166966 4.241233 1.107792 0.000000 21 H 3.125128 3.107571 2.847052 1.108725 1.769193 22 C 4.405389 4.830977 4.031638 1.542426 2.193218 23 H 4.875795 5.206122 4.299102 2.178807 2.761944 24 H 5.307534 5.698681 5.055252 2.174608 2.332174 25 C 4.263093 4.999869 3.823556 2.567017 3.444674 26 H 3.724801 4.515012 3.073364 2.850760 3.898482 27 H 5.314654 6.069582 4.790641 3.508297 4.274851 28 C 4.189515 5.049326 4.101858 3.117040 3.848734 29 H 5.254428 6.082209 5.202202 3.816063 4.348240 30 H 4.176593 5.177585 4.049556 3.941853 4.785747 21 22 23 24 25 21 H 0.000000 22 C 2.197222 0.000000 23 H 2.345983 1.105414 0.000000 24 H 3.017252 1.105741 1.770514 0.000000 25 C 3.156933 1.541296 2.172543 2.174659 0.000000 26 H 3.079562 2.162818 2.454979 3.075232 1.108177 27 H 4.074506 2.166047 2.488324 2.468592 1.106163 28 C 3.920958 2.631992 3.560577 2.937466 1.554257 29 H 4.741788 3.114212 4.042098 3.037809 2.180505 30 H 4.575597 3.514149 4.306829 3.963791 2.170751 26 27 28 29 30 26 H 0.000000 27 H 1.771660 0.000000 28 C 2.172250 2.174043 0.000000 29 H 3.031849 2.345685 1.104908 0.000000 30 H 2.326605 2.630803 1.106781 1.770278 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7055510 0.7025630 0.6137641 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9468411081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000118 -0.000373 -0.000072 Rot= 1.000000 0.000055 -0.000022 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.320516984155E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.15D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.43D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.55D-06 Max=9.58D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.11D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.06D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.43D-09 Max=3.32D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005558757 0.001283385 0.002070102 2 6 0.000528132 0.004374146 0.000475450 3 6 -0.000524862 0.006151284 -0.000267515 4 6 -0.000742985 0.002103105 0.001991007 5 1 -0.000529126 0.000056903 0.000130352 6 1 -0.000186489 0.000603036 0.000038164 7 6 0.007985358 -0.003475694 0.003435439 8 1 0.000622799 -0.001201608 0.000552823 9 1 0.001463297 0.000037871 0.000664465 10 6 0.005058529 -0.002057649 -0.000246251 11 1 0.000513122 -0.000432978 0.000014122 12 1 0.000430671 0.000201950 0.000018780 13 6 -0.001091578 -0.002482110 -0.002490639 14 1 -0.000368260 -0.000360045 -0.000260333 15 1 -0.000126177 -0.000557817 -0.000229281 16 6 -0.003805305 0.005308853 -0.002865395 17 1 -0.000737424 0.000320511 -0.000390149 18 1 -0.000434218 0.000817010 -0.000284522 19 6 0.002037212 -0.001533183 0.000541390 20 1 0.000101403 -0.000236573 -0.000014781 21 1 0.000450658 -0.000066951 0.000090348 22 6 0.001033131 -0.004148749 -0.000729167 23 1 0.000280799 -0.000493140 -0.000054953 24 1 -0.000054503 -0.000524871 -0.000091199 25 6 -0.002738569 -0.001684912 -0.000865090 26 1 -0.000256299 0.000055226 -0.000252165 27 1 -0.000419512 -0.000189775 0.000104097 28 6 -0.002953517 -0.001469522 -0.000618734 29 1 -0.000067238 0.000143930 -0.000518076 30 1 0.000089708 -0.000541637 0.000051709 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985358 RMS 0.001954793 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.001889372 at pt 72 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 = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.73398 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748420 -1.051749 -0.803834 2 6 0 -0.845901 -0.805138 -0.946478 3 6 0 -0.490836 0.626273 -0.574948 4 6 0 0.833397 0.476786 -0.755669 5 1 0 1.162241 -1.555280 -1.687106 6 1 0 -1.043283 -0.907551 -2.040064 7 6 0 -2.094223 -1.339033 -0.243139 8 1 0 -2.867717 -1.496500 -1.025311 9 1 0 -1.907884 -2.330727 0.203945 10 6 0 -2.695681 -0.396618 0.824163 11 1 0 -3.727262 -0.726547 1.051815 12 1 0 -2.120126 -0.505313 1.763690 13 6 0 -2.718630 1.085557 0.417959 14 1 0 -3.186696 1.685191 1.220977 15 1 0 -3.353604 1.217638 -0.478663 16 6 0 -1.309366 1.621983 0.131024 17 1 0 -1.360362 2.577816 -0.426388 18 1 0 -0.799701 1.861765 1.093038 19 6 0 2.024308 1.310459 -0.554631 20 1 0 2.535067 1.524209 -1.514134 21 1 0 1.740203 2.296686 -0.135145 22 6 0 2.965338 0.555025 0.405828 23 1 0 3.472979 1.275973 1.072519 24 1 0 3.760836 0.056203 -0.178014 25 6 0 2.223922 -0.491752 1.260452 26 1 0 1.537388 0.042306 1.947162 27 1 0 2.960364 -1.012301 1.900985 28 6 0 1.402550 -1.561201 0.488008 29 1 0 2.061521 -2.415018 0.247225 30 1 0 0.620523 -1.952810 1.165906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.619575 0.000000 3 C 2.098547 1.520869 0.000000 4 C 1.531652 2.121268 1.344842 0.000000 5 H 1.097707 2.268012 2.954443 2.259425 0.000000 6 H 2.181572 1.115966 2.191890 2.662327 2.325611 7 C 2.911620 1.529064 2.558002 3.482936 3.568804 8 H 3.650109 2.138208 3.218471 4.202952 4.084359 9 H 3.115662 2.186024 3.370245 4.039506 3.688232 10 C 3.865411 2.593018 2.804489 3.963974 4.746844 11 H 4.856018 3.507362 3.866643 5.051199 5.665309 12 H 3.888358 3.009743 3.066643 4.004371 4.876921 13 C 4.252210 2.990573 2.481909 3.790106 5.144558 14 H 5.203445 4.047088 3.407978 4.639884 6.153930 15 H 4.699197 3.255618 2.924795 4.261053 5.435280 16 C 3.501040 2.695687 1.469635 2.586336 4.416949 17 H 4.214637 3.461147 2.141650 3.055378 5.003540 18 H 3.805701 3.357697 2.098574 2.828938 4.822303 19 C 2.696297 3.587115 2.606621 1.467548 3.199705 20 H 3.214373 4.144761 3.293092 2.137299 3.376066 21 H 3.555670 4.119163 2.821567 2.125884 4.192882 22 C 2.993281 4.266652 3.593346 2.429067 3.476337 23 H 4.045024 5.201932 4.341439 3.308832 4.579414 24 H 3.270146 4.749155 4.308045 3.013382 3.409828 25 C 2.598457 3.793753 3.462454 2.633699 3.308528 26 H 3.063887 3.843355 3.288731 2.826601 3.987595 27 H 3.494324 4.758005 4.552576 3.714725 4.049996 28 C 1.535019 2.772168 3.082179 2.454395 2.188356 29 H 2.165055 3.531253 4.054620 3.297971 2.299889 30 H 2.169826 2.815976 3.304143 3.104948 2.931069 6 7 8 9 10 6 H 0.000000 7 C 2.125933 0.000000 8 H 2.169134 1.111252 0.000000 9 H 2.794377 1.103659 1.768695 0.000000 10 C 3.345933 1.545649 2.158678 2.178549 0.000000 11 H 4.098320 2.172294 2.376152 2.569517 1.106724 12 H 3.973655 2.173274 3.052846 2.410392 1.107153 13 C 3.580663 2.589512 2.961803 3.517686 1.537001 14 H 4.685181 3.533138 3.907776 4.335587 2.175427 15 H 3.505993 2.859734 2.810953 3.891909 2.176245 16 C 3.344095 3.086035 3.672942 3.998432 2.545007 17 H 3.853865 3.989216 4.385303 4.979046 3.492021 18 H 4.188648 3.702197 4.476833 4.426685 2.960967 19 C 4.066472 4.907049 5.659723 5.412560 5.205140 20 H 4.358285 5.589626 6.209163 6.127980 6.043007 21 H 4.652273 5.285162 6.034367 5.902243 5.277426 22 C 4.918390 5.441302 6.346766 5.667152 5.755672 23 H 5.903607 6.289909 7.231315 6.535778 6.396218 24 H 5.241718 6.019355 6.860503 6.162606 6.549505 25 C 4.662716 4.650273 5.670892 4.644336 4.939827 26 H 4.843559 4.460282 5.532492 4.532107 4.401438 27 H 5.618899 5.500261 6.539432 5.321468 5.790462 28 C 3.577779 3.579295 4.530948 3.410547 4.273727 29 H 4.140526 4.320695 5.173046 3.970535 5.199785 30 H 3.760195 3.119612 4.144571 2.731489 3.679094 11 12 13 14 15 11 H 0.000000 12 H 1.771608 0.000000 13 C 2.168601 2.167964 0.000000 14 H 2.477358 2.496080 1.106112 0.000000 15 H 2.502367 3.085154 1.106602 1.770661 0.000000 16 C 3.494233 2.801485 1.534962 2.171719 2.171203 17 H 4.325057 3.857379 2.187385 2.616503 2.413676 18 H 3.907898 2.792195 2.177273 2.396934 3.067176 19 C 6.309565 5.084091 4.846852 5.517950 5.379250 20 H 7.132094 6.044330 5.614868 6.343921 5.986872 21 H 6.359401 5.134094 4.653381 5.146585 5.218163 22 C 6.844751 5.369362 5.708686 6.307873 6.414858 23 H 7.473552 5.910459 6.229023 6.673887 7.000843 24 H 7.628681 6.218620 6.587734 7.271793 7.214886 25 C 5.959466 4.373121 5.256093 5.832274 6.087309 26 H 5.395305 3.702832 4.641177 5.054047 5.584607 27 H 6.747376 5.107569 6.233085 6.747238 7.106444 28 C 5.227761 3.892494 4.898403 5.668993 5.592620 29 H 6.083445 4.840745 5.927311 6.730801 6.560997 30 H 4.518846 3.156541 4.576139 5.266213 5.343224 16 17 18 19 20 16 C 0.000000 17 H 1.107667 0.000000 18 H 1.114776 1.770798 0.000000 19 C 3.417683 3.616439 3.315686 0.000000 20 H 4.182795 4.179431 4.246406 1.107795 0.000000 21 H 3.134636 3.126877 2.854593 1.108751 1.769220 22 C 4.414409 4.847261 4.044173 1.542303 2.193332 23 H 4.886406 5.225198 4.312698 2.178866 2.762621 24 H 5.315461 5.713745 5.066964 2.174978 2.332974 25 C 4.269380 5.011463 3.835278 2.565607 3.443725 26 H 3.727968 4.523218 3.082522 2.846800 3.895121 27 H 5.320038 6.080647 4.801158 3.507344 4.275254 28 C 4.196973 5.059769 4.114931 3.117709 3.848496 29 H 5.260585 6.090273 5.214677 3.810975 4.340984 30 H 4.192207 5.194793 4.071034 3.947123 4.789338 21 22 23 24 25 21 H 0.000000 22 C 2.197041 0.000000 23 H 2.345809 1.105415 0.000000 24 H 3.017376 1.105673 1.770462 0.000000 25 C 3.155481 1.541370 2.172629 2.175211 0.000000 26 H 3.075608 2.162783 2.456308 3.075758 1.108204 27 H 4.072347 2.166110 2.487032 2.470768 1.106165 28 C 3.922450 2.632009 3.560602 2.936170 1.554041 29 H 4.738101 3.108568 4.036922 3.029097 2.179898 30 H 4.583081 3.516406 4.309323 3.962804 2.171293 26 27 28 29 30 26 H 0.000000 27 H 1.771775 0.000000 28 C 2.172221 2.173610 0.000000 29 H 3.033635 2.347436 1.105090 0.000000 30 H 2.330555 2.626737 1.106557 1.770335 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7050789 0.7038371 0.6142380 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0370204203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000109 -0.000381 -0.000064 Rot= 1.000000 0.000073 -0.000022 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310086460967E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.14D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.39D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.54D-06 Max=9.43D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.09D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.03D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.38D-09 Max=3.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004060979 0.001661419 0.001404269 2 6 0.000106626 0.004278769 0.000152330 3 6 -0.000504909 0.005512914 -0.000120708 4 6 -0.000669497 0.002143264 0.001950208 5 1 -0.000376956 0.000138211 0.000072220 6 1 -0.000202822 0.000563971 0.000027521 7 6 0.007133671 -0.003254996 0.003514022 8 1 0.000555975 -0.001184343 0.000593286 9 1 0.001403019 0.000081399 0.000667289 10 6 0.004591004 -0.001845903 0.000183532 11 1 0.000479323 -0.000388776 0.000097369 12 1 0.000425318 0.000215925 0.000030337 13 6 -0.001141846 -0.002429255 -0.002437517 14 1 -0.000363675 -0.000321066 -0.000279796 15 1 -0.000116156 -0.000566236 -0.000233720 16 6 -0.003734926 0.004859937 -0.002916002 17 1 -0.000714713 0.000260386 -0.000427947 18 1 -0.000432980 0.000804685 -0.000299407 19 6 0.002005586 -0.001413086 0.000532315 20 1 0.000106477 -0.000239037 -0.000013929 21 1 0.000456118 -0.000055766 0.000081462 22 6 0.000895728 -0.004196351 -0.000665195 23 1 0.000281777 -0.000496942 -0.000062898 24 1 -0.000079898 -0.000539846 -0.000093787 25 6 -0.002607056 -0.001727062 -0.000569212 26 1 -0.000254265 0.000043449 -0.000232748 27 1 -0.000404913 -0.000176674 0.000132941 28 6 -0.002675935 -0.001375698 -0.000664206 29 1 -0.000103153 0.000079291 -0.000410985 30 1 0.000004054 -0.000432581 -0.000011045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007133671 RMS 0.001798286 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 = 0.000000033 at pt 27 Maximum DWI gradient std dev = 0.002235792 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 = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 4.90923 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743546 -1.049242 -0.802292 2 6 0 -0.845875 -0.799338 -0.946421 3 6 0 -0.491525 0.633511 -0.575032 4 6 0 0.832516 0.479794 -0.753001 5 1 0 1.156976 -1.552450 -1.686334 6 1 0 -1.046716 -0.898588 -2.039786 7 6 0 -2.084772 -1.343329 -0.238204 8 1 0 -2.859505 -1.515826 -1.015819 9 1 0 -1.885147 -2.329752 0.215242 10 6 0 -2.689598 -0.399028 0.824676 11 1 0 -3.719659 -0.732691 1.053966 12 1 0 -2.113122 -0.501650 1.764403 13 6 0 -2.720257 1.082230 0.414617 14 1 0 -3.192708 1.680258 1.216283 15 1 0 -3.355556 1.208264 -0.482639 16 6 0 -1.314500 1.628408 0.126947 17 1 0 -1.371983 2.581814 -0.433806 18 1 0 -0.806752 1.874948 1.088120 19 6 0 2.027075 1.308584 -0.553877 20 1 0 2.536887 1.520278 -1.514349 21 1 0 1.747751 2.295922 -0.133802 22 6 0 2.966503 0.549193 0.404955 23 1 0 3.477686 1.267788 1.071468 24 1 0 3.759376 0.047175 -0.179608 25 6 0 2.220392 -0.494167 1.259824 26 1 0 1.533199 0.042953 1.943519 27 1 0 2.953830 -1.015198 1.903369 28 6 0 1.398982 -1.563007 0.487027 29 1 0 2.059643 -2.414206 0.241079 30 1 0 0.619928 -1.959211 1.165371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.615390 0.000000 3 C 2.099692 1.522022 0.000000 4 C 1.532415 2.119100 1.344763 0.000000 5 H 1.098032 2.264081 2.954822 2.259734 0.000000 6 H 2.181542 1.116080 2.191134 2.662192 2.325666 7 C 2.898976 1.527207 2.561207 3.478413 3.556648 8 H 3.639405 2.138429 3.228200 4.205067 4.072230 9 H 3.095982 2.184425 3.368626 4.027000 3.670791 10 C 3.854384 2.587730 2.803006 3.958115 4.736210 11 H 4.844181 3.502088 3.865357 5.045547 5.653567 12 H 3.879217 3.007174 3.064494 3.997166 4.868810 13 C 4.245229 2.984297 2.479516 3.787936 5.136971 14 H 5.197971 4.041448 3.406006 4.639140 6.147791 15 H 4.690538 3.247161 2.922593 4.259543 5.425253 16 C 3.502692 2.695492 1.469654 2.589073 4.417470 17 H 4.218508 3.460022 2.142670 3.062710 5.005657 18 H 3.811557 3.360460 2.099192 2.832557 4.827099 19 C 2.696016 3.584866 2.607588 1.467485 3.197662 20 H 3.213337 4.140802 3.292409 2.137087 3.372742 21 H 3.556041 4.119209 2.823588 2.125884 4.191579 22 C 2.992320 4.263682 3.595197 2.428905 3.473439 23 H 4.044147 5.199814 4.343720 3.308556 4.576560 24 H 3.268807 4.744778 4.309328 3.013710 3.406098 25 C 2.596441 3.789807 3.463069 2.631779 3.306156 26 H 3.058745 3.836822 3.285021 2.820107 3.982799 27 H 3.493868 4.754540 4.553150 3.713660 4.050098 28 C 1.534892 2.770803 3.086531 2.455929 2.186819 29 H 2.164223 3.529872 4.057472 3.296858 2.296161 30 H 2.171410 2.820204 3.314594 3.110319 2.930205 6 7 8 9 10 6 H 0.000000 7 C 2.126276 0.000000 8 H 2.171565 1.111149 0.000000 9 H 2.799347 1.103854 1.768434 0.000000 10 C 3.339725 1.545067 2.159520 2.178588 0.000000 11 H 4.091875 2.171506 2.374273 2.572838 1.106766 12 H 3.970722 2.172478 3.052093 2.407037 1.107223 13 C 3.570500 2.591014 2.969079 3.518349 1.537275 14 H 4.675223 3.533430 3.912576 4.334971 2.174834 15 H 3.492030 2.860990 2.819754 3.894444 2.176226 16 C 3.339483 3.091581 3.684991 4.000058 2.547198 17 H 3.846838 3.994130 4.397967 4.980771 3.493609 18 H 4.187348 3.708069 4.487505 4.427680 2.964031 19 C 4.065430 4.903016 5.662980 5.397639 5.202244 20 H 4.355365 5.584668 6.211885 6.112986 6.039116 21 H 4.652603 5.286140 6.044352 5.892082 5.279346 22 C 4.917190 5.432373 6.342340 5.644716 5.750371 23 H 5.902821 6.282842 7.229472 6.514245 6.393322 24 H 5.239584 6.007578 6.852139 6.137289 6.541937 25 C 4.661005 4.636766 5.659301 4.616922 4.930152 26 H 4.838303 4.446505 5.521170 4.505747 4.390805 27 H 5.618401 5.484661 6.524350 5.290890 5.778539 28 C 3.578780 3.565215 4.516136 3.383381 4.264427 29 H 4.141124 4.307281 5.156055 3.945778 5.191995 30 H 3.765057 3.108816 4.130452 2.704708 3.674670 11 12 13 14 15 11 H 0.000000 12 H 1.771740 0.000000 13 C 2.168297 2.167767 0.000000 14 H 2.475146 2.495329 1.106126 0.000000 15 H 2.502205 3.084906 1.106597 1.770772 0.000000 16 C 3.495560 2.802893 1.535323 2.171867 2.171180 17 H 4.325620 3.858648 2.187788 2.617372 2.413211 18 H 3.909728 2.795028 2.177960 2.397314 3.067272 19 C 6.306893 5.078641 4.850399 5.524286 5.384036 20 H 7.128568 6.038294 5.616971 6.349032 5.990214 21 H 6.362064 5.131855 4.662286 5.158479 5.229573 22 C 6.838801 5.362365 5.711695 6.314542 6.417993 23 H 7.470206 5.904930 6.235413 6.684703 7.007994 24 H 7.620095 6.210202 6.588633 7.276464 7.215414 25 C 5.948400 4.362797 5.254466 5.833666 6.084870 26 H 5.383813 3.691115 4.637836 5.054090 5.580691 27 H 6.733256 5.094805 6.229835 6.746665 7.102475 28 C 5.216447 3.884976 4.895983 5.668703 5.588007 29 H 6.073599 4.836357 5.924747 6.730739 6.555184 30 H 4.510961 3.154819 4.579392 5.271102 5.343529 16 17 18 19 20 16 C 0.000000 17 H 1.107579 0.000000 18 H 1.114650 1.770708 0.000000 19 C 3.425191 3.631683 3.323777 0.000000 20 H 4.187927 4.192100 4.251889 1.107804 0.000000 21 H 3.144988 3.147138 2.862831 1.108747 1.769256 22 C 4.423685 4.863901 4.057314 1.542258 2.193468 23 H 4.897674 5.245169 4.327277 2.178918 2.763205 24 H 5.323391 5.728861 5.079115 2.175338 2.333676 25 C 4.276002 5.023465 3.847829 2.564526 3.442992 26 H 3.731353 4.531840 3.092455 2.843013 3.891880 27 H 5.325689 6.092088 4.812436 3.506692 4.275894 28 C 4.204494 5.070081 4.128693 3.118335 3.847984 29 H 5.266935 6.098504 5.227862 3.806860 4.334681 30 H 4.206108 5.210181 4.091718 3.951500 4.791917 21 22 23 24 25 21 H 0.000000 22 C 2.196970 0.000000 23 H 2.345721 1.105407 0.000000 24 H 3.017548 1.105614 1.770434 0.000000 25 C 3.154391 1.541455 2.172729 2.175658 0.000000 26 H 3.071997 2.162827 2.457991 3.076288 1.108229 27 H 4.070406 2.166269 2.485660 2.473122 1.106144 28 C 3.924080 2.631587 3.560334 2.934032 1.553818 29 H 4.735306 3.103383 4.032055 3.020673 2.179503 30 H 4.589770 3.518059 4.311510 3.961147 2.171810 26 27 28 29 30 26 H 0.000000 27 H 1.771860 0.000000 28 C 2.172209 2.173401 0.000000 29 H 3.035306 2.349469 1.105217 0.000000 30 H 2.334146 2.623528 1.106369 1.770344 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7046203 0.7049950 0.6146681 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1168506069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000098 -0.000381 -0.000061 Rot= 1.000000 0.000089 -0.000022 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300315567216E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.52D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.36D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.53D-06 Max=9.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.02D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-09 Max=3.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003020002 0.001927925 0.000848493 2 6 -0.000087245 0.004047891 -0.000052399 3 6 -0.000484595 0.004944607 -0.000002818 4 6 -0.000601709 0.002199099 0.001895625 5 1 -0.000267027 0.000199775 0.000023336 6 1 -0.000212458 0.000519698 0.000022551 7 6 0.006500600 -0.002997151 0.003566805 8 1 0.000512945 -0.001137702 0.000614536 9 1 0.001332399 0.000116347 0.000658381 10 6 0.004194946 -0.001637160 0.000539444 11 1 0.000450257 -0.000352619 0.000158369 12 1 0.000413664 0.000229561 0.000042689 13 6 -0.001198934 -0.002360547 -0.002380517 14 1 -0.000358682 -0.000284651 -0.000295106 15 1 -0.000108888 -0.000569397 -0.000235220 16 6 -0.003672203 0.004417447 -0.002955223 17 1 -0.000690289 0.000204885 -0.000457609 18 1 -0.000431988 0.000784799 -0.000311472 19 6 0.001980280 -0.001289081 0.000562172 20 1 0.000111726 -0.000236160 -0.000008926 21 1 0.000459290 -0.000045933 0.000078704 22 6 0.000792516 -0.004203107 -0.000590576 23 1 0.000284317 -0.000498866 -0.000067647 24 1 -0.000101050 -0.000548382 -0.000095731 25 6 -0.002481554 -0.001748947 -0.000346962 26 1 -0.000247107 0.000032030 -0.000212642 27 1 -0.000390965 -0.000171004 0.000149273 28 6 -0.002483182 -0.001235910 -0.000752665 29 1 -0.000132688 0.000034380 -0.000335236 30 1 -0.000062376 -0.000341826 -0.000059630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500600 RMS 0.001678280 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 = 0.000000024 at pt 26 Maximum DWI gradient std dev = 0.002584720 at pt 72 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 = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 5.08453 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739676 -1.046271 -0.801392 2 6 0 -0.846027 -0.793594 -0.946591 3 6 0 -0.492222 0.640382 -0.574972 4 6 0 0.831677 0.483055 -0.750270 5 1 0 1.153041 -1.548544 -1.686292 6 1 0 -1.050459 -0.889908 -2.039535 7 6 0 -2.075580 -1.347475 -0.232923 8 1 0 -2.851480 -1.535295 -1.005587 9 1 0 -1.862361 -2.328248 0.226993 10 6 0 -2.683693 -0.401277 0.825687 11 1 0 -3.712092 -0.738624 1.057136 12 1 0 -2.105947 -0.497550 1.765386 13 6 0 -2.722062 1.078820 0.411168 14 1 0 -3.198975 1.675646 1.211092 15 1 0 -3.357529 1.198339 -0.486863 16 6 0 -1.319843 1.634568 0.122586 17 1 0 -1.383843 2.585149 -0.442110 18 1 0 -0.814174 1.888498 1.082766 19 6 0 2.029963 1.306781 -0.553014 20 1 0 2.538901 1.516218 -1.514463 21 1 0 1.755754 2.295279 -0.132376 22 6 0 2.967606 0.543042 0.404144 23 1 0 3.482714 1.259124 1.070309 24 1 0 3.757515 0.037529 -0.181328 25 6 0 2.216835 -0.496742 1.259434 26 1 0 1.528924 0.043446 1.940018 27 1 0 2.947162 -1.018216 1.906081 28 6 0 1.395442 -1.564701 0.485845 29 1 0 2.057166 -2.413953 0.235693 30 1 0 0.618326 -1.964540 1.164030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612260 0.000000 3 C 2.100866 1.523012 0.000000 4 C 1.532943 2.117324 1.344689 0.000000 5 H 1.098270 2.261278 2.955219 2.259824 0.000000 6 H 2.182207 1.116062 2.190516 2.662642 2.326798 7 C 2.887828 1.525749 2.564293 3.474281 3.546365 8 H 3.630047 2.139029 3.238071 4.207680 4.061985 9 H 3.077603 2.182980 3.366482 4.014512 3.655304 10 C 3.844849 2.583002 2.801686 3.952658 4.727239 11 H 4.833944 3.497467 3.864324 5.040342 5.643747 12 H 3.871307 3.004973 3.062070 3.989955 4.862065 13 C 4.239097 2.978079 2.477274 3.785886 5.130186 14 H 5.193448 4.035977 3.404161 4.638467 6.142498 15 H 4.682339 3.238331 2.920457 4.257988 5.415648 16 C 3.504605 2.695109 1.469677 2.591698 4.418076 17 H 4.222041 3.458273 2.143539 3.069575 5.007113 18 H 3.818032 3.363469 2.099891 2.836215 4.832274 19 C 2.695067 3.582986 2.608828 1.467421 3.194712 20 H 3.211235 4.137081 3.292026 2.136827 3.367921 21 H 3.556115 4.119872 2.826300 2.125998 4.189617 22 C 2.990469 4.260854 3.597020 2.428675 3.469481 23 H 4.042570 5.198032 4.346252 3.308291 4.572661 24 H 3.265954 4.740147 4.310296 3.013755 3.400564 25 C 2.594414 3.786263 3.463681 2.630128 3.303823 26 H 3.053805 3.830605 3.281240 2.813726 3.978171 27 H 3.493450 4.751471 4.553673 3.712855 4.050341 28 C 1.534854 2.769596 3.090469 2.457461 2.185681 29 H 2.163765 3.528724 4.060237 3.296453 2.293557 30 H 2.172747 2.823148 3.323110 3.114607 2.929729 6 7 8 9 10 6 H 0.000000 7 C 2.126990 0.000000 8 H 2.174684 1.110993 0.000000 9 H 2.804489 1.104039 1.768159 0.000000 10 C 3.334023 1.544587 2.160489 2.178587 0.000000 11 H 4.086141 2.170972 2.372796 2.576343 1.106787 12 H 3.968050 2.171758 3.051397 2.403631 1.107291 13 C 3.560350 2.592239 2.976162 3.518682 1.537526 14 H 4.665273 3.533618 3.917214 4.334300 2.174319 15 H 3.477663 2.861651 2.828059 3.896401 2.176147 16 C 3.334714 3.096790 3.696853 4.001143 2.549334 17 H 3.839132 3.998474 4.410162 4.981782 3.495091 18 H 4.186184 3.713988 4.498243 4.428543 2.967197 19 C 4.064994 4.899287 5.666631 5.382567 5.199695 20 H 4.353004 5.580011 6.215054 6.097844 6.035609 21 H 4.653762 5.287617 6.054949 5.881914 5.281855 22 C 4.916274 5.423434 6.337870 5.621768 5.745139 23 H 5.902467 6.275939 7.227734 6.492322 6.390723 24 H 5.237336 5.995490 6.843391 6.111190 6.534202 25 C 4.659719 4.623386 5.647719 4.589138 4.920612 26 H 4.833343 4.432695 5.509714 4.478862 4.380143 27 H 5.618302 5.469159 6.509181 5.259947 5.766663 28 C 3.579849 3.551311 4.501287 3.356083 4.255395 29 H 4.142066 4.293783 5.138835 3.920474 5.184082 30 H 3.768621 3.096672 4.114735 2.676589 3.669005 11 12 13 14 15 11 H 0.000000 12 H 1.771845 0.000000 13 C 2.168073 2.167590 0.000000 14 H 2.472993 2.494941 1.106131 0.000000 15 H 2.502294 3.084659 1.106600 1.770880 0.000000 16 C 3.496896 2.804047 1.535693 2.172020 2.171150 17 H 4.326194 3.859728 2.188136 2.618201 2.412609 18 H 3.911567 2.797833 2.178683 2.397718 3.067363 19 C 6.304558 5.073099 4.854210 5.530816 5.388989 20 H 7.125472 6.032187 5.619351 6.354313 5.993738 21 H 6.365285 5.129730 4.671836 5.170899 5.241622 22 C 6.832821 5.355068 5.714843 6.321446 6.421109 23 H 7.467021 5.899336 6.242293 6.696139 7.015512 24 H 7.611258 6.201306 6.589405 7.281141 7.215587 25 C 5.937306 4.352290 5.253061 5.835461 6.082466 26 H 5.372091 3.679057 4.634680 5.054546 5.576823 27 H 6.718970 5.081811 6.226752 6.746474 7.098482 28 C 5.205351 3.877597 4.893630 5.668730 5.583125 29 H 6.063484 4.831571 5.922101 6.730769 6.549021 30 H 4.501868 3.152039 4.581160 5.274936 5.341973 16 17 18 19 20 16 C 0.000000 17 H 1.107511 0.000000 18 H 1.114508 1.770619 0.000000 19 C 3.432940 3.646998 3.332159 0.000000 20 H 4.193309 4.204816 4.257617 1.107820 0.000000 21 H 3.156080 3.168127 2.871684 1.108718 1.769299 22 C 4.433162 4.880723 4.070951 1.542279 2.193607 23 H 4.909551 5.265845 4.342754 2.178976 2.763680 24 H 5.331272 5.743861 5.091597 2.175681 2.334265 25 C 4.282872 5.035691 3.861035 2.563705 3.442418 26 H 3.734996 4.540814 3.103095 2.839412 3.888772 27 H 5.331553 6.103757 4.824364 3.506283 4.276700 28 C 4.211894 5.080037 4.142861 3.118854 3.847180 29 H 5.273283 6.106634 5.241489 3.803506 4.329129 30 H 4.218374 5.223795 4.111515 3.955060 4.793601 21 22 23 24 25 21 H 0.000000 22 C 2.196992 0.000000 23 H 2.345732 1.105390 0.000000 24 H 3.017760 1.105566 1.770425 0.000000 25 C 3.153587 1.541535 2.172852 2.175991 0.000000 26 H 3.068716 2.162940 2.459992 3.076810 1.108250 27 H 4.068663 2.166509 2.484273 2.475590 1.106104 28 C 3.925744 2.630771 3.559816 2.931152 1.553596 29 H 4.733201 3.098564 4.027439 3.012451 2.179275 30 H 4.595701 3.519163 4.313410 3.958886 2.172271 26 27 28 29 30 26 H 0.000000 27 H 1.771914 0.000000 28 C 2.172227 2.173373 0.000000 29 H 3.036869 2.351674 1.105299 0.000000 30 H 2.337382 2.621001 1.106217 1.770323 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042182 0.7060551 0.6150664 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1897089921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000086 -0.000378 -0.000061 Rot= 1.000000 0.000100 -0.000021 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291074067788E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.52D-06 Max=9.22D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.00D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.29D-09 Max=2.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002288929 0.002104777 0.000401788 2 6 -0.000150694 0.003755197 -0.000165789 3 6 -0.000465435 0.004447064 0.000082693 4 6 -0.000539851 0.002249845 0.001826274 5 1 -0.000188128 0.000243944 -0.000015862 6 1 -0.000216319 0.000472843 0.000021908 7 6 0.006026440 -0.002724088 0.003598777 8 1 0.000484522 -0.001073279 0.000621498 9 1 0.001257254 0.000142347 0.000641501 10 6 0.003868217 -0.001438298 0.000824841 11 1 0.000425776 -0.000323217 0.000200862 12 1 0.000398128 0.000242180 0.000054732 13 6 -0.001257968 -0.002282952 -0.002322164 14 1 -0.000353408 -0.000252427 -0.000306113 15 1 -0.000104139 -0.000568078 -0.000234020 16 6 -0.003614580 0.003998933 -0.002982356 17 1 -0.000665070 0.000155546 -0.000478971 18 1 -0.000430888 0.000759126 -0.000320610 19 6 0.001953325 -0.001168464 0.000618700 20 1 0.000116176 -0.000228119 -0.000000849 21 1 0.000458710 -0.000038351 0.000081423 22 6 0.000717916 -0.004174982 -0.000513560 23 1 0.000286617 -0.000498888 -0.000069312 24 1 -0.000117433 -0.000550340 -0.000096871 25 6 -0.002366380 -0.001756309 -0.000192850 26 1 -0.000236415 0.000021335 -0.000193086 27 1 -0.000377544 -0.000170878 0.000155051 28 6 -0.002351977 -0.001080251 -0.000857810 29 1 -0.000155862 0.000004744 -0.000282918 30 1 -0.000112060 -0.000268959 -0.000096908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026440 RMS 0.001582905 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 = 0.000000022 at pt 17 Maximum DWI gradient std dev = 0.002866608 at pt 72 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 5.25985 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736568 -1.042933 -0.801058 2 6 0 -0.846225 -0.788024 -0.946894 3 6 0 -0.492923 0.646886 -0.574804 4 6 0 0.830884 0.486547 -0.747517 5 1 0 1.150140 -1.543768 -1.686890 6 1 0 -1.054419 -0.881649 -2.039251 7 6 0 -2.066566 -1.351409 -0.227339 8 1 0 -2.843503 -1.554497 -0.994818 9 1 0 -1.839790 -2.326283 0.239000 10 6 0 -2.677946 -0.403343 0.827140 11 1 0 -3.704563 -0.744373 1.061113 12 1 0 -2.098704 -0.493025 1.766643 13 6 0 -2.724047 1.075361 0.407635 14 1 0 -3.205460 1.671354 1.205477 15 1 0 -3.359547 1.187971 -0.491276 16 6 0 -1.325370 1.640420 0.117971 17 1 0 -1.395844 2.587830 -0.451167 18 1 0 -0.821933 1.902234 1.077027 19 6 0 2.032950 1.305067 -0.552008 20 1 0 2.541088 1.512143 -1.514418 21 1 0 1.764109 2.294731 -0.130781 22 6 0 2.968666 0.536645 0.403408 23 1 0 3.488034 1.250049 1.069094 24 1 0 3.755314 0.027408 -0.183156 25 6 0 2.213267 -0.499451 1.259217 26 1 0 1.524648 0.043776 1.936685 27 1 0 2.940404 -1.021421 1.908965 28 6 0 1.391892 -1.566245 0.484442 29 1 0 2.054173 -2.414103 0.230842 30 1 0 0.615883 -1.968941 1.162005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609808 0.000000 3 C 2.101981 1.523890 0.000000 4 C 1.533320 2.115886 1.344619 0.000000 5 H 1.098443 2.259251 2.955563 2.259762 0.000000 6 H 2.183293 1.115954 2.190047 2.663626 2.328656 7 C 2.877824 1.524597 2.567152 3.470430 3.537582 8 H 3.621623 2.139836 3.247727 4.210479 4.053179 9 H 3.060446 2.181687 3.363936 4.002216 3.641574 10 C 3.836536 2.578832 2.800492 3.947573 4.719656 11 H 4.824983 3.493436 3.863477 5.035532 5.635484 12 H 3.864486 3.003166 3.059461 3.982844 4.856535 13 C 4.233670 2.972064 2.475216 3.783994 5.124080 14 H 5.189713 4.030786 3.402469 4.637890 6.137919 15 H 4.674511 3.229386 2.918439 4.256450 5.406401 16 C 3.506648 2.694597 1.469699 2.594209 4.418679 17 H 4.225168 3.456041 2.144253 3.075960 5.007909 18 H 3.824936 3.366650 2.100641 2.839882 4.837689 19 C 2.693647 3.581426 2.610317 1.467366 3.191108 20 H 3.208362 4.133611 3.291924 2.136535 3.362005 21 H 3.555996 4.121075 2.829619 2.126218 4.187184 22 C 2.987987 4.258105 3.598840 2.428426 3.464751 23 H 4.040520 5.196513 4.349048 3.308090 4.567999 24 H 3.261941 4.735228 4.310992 3.013570 3.393632 25 C 2.592439 3.782947 3.464272 2.628718 3.301572 26 H 3.049138 3.824652 3.277485 2.807543 3.973770 27 H 3.493075 4.748575 4.554128 3.712269 4.050687 28 C 1.534866 2.768306 3.093942 2.458945 2.184864 29 H 2.163563 3.527535 4.062808 3.296573 2.291823 30 H 2.173861 2.824850 3.329940 3.118000 2.929574 6 7 8 9 10 6 H 0.000000 7 C 2.127943 0.000000 8 H 2.178162 1.110810 0.000000 9 H 2.809663 1.104210 1.767880 0.000000 10 C 3.328786 1.544195 2.161502 2.178557 0.000000 11 H 4.080976 2.170630 2.371619 2.579862 1.106791 12 H 3.965651 2.171133 3.050756 2.400326 1.107353 13 C 3.550323 2.593200 2.982833 3.518740 1.537750 14 H 4.655434 3.533715 3.921534 4.333618 2.173886 15 H 3.463116 2.861803 2.835664 3.897814 2.176025 16 C 3.329842 3.101556 3.708169 4.001751 2.551342 17 H 3.830910 4.002196 4.421555 4.982162 3.496423 18 H 4.185122 3.719768 4.508689 4.429298 2.970339 19 C 4.065153 4.895744 5.670360 5.367543 5.197428 20 H 4.351248 5.575569 6.218367 6.082769 6.032437 21 H 4.655722 5.289398 6.065740 5.871849 5.284796 22 C 4.915623 5.414439 6.333184 5.598629 5.739979 23 H 5.902527 6.269123 7.225896 6.470311 6.388392 24 H 5.234979 5.983091 6.834150 6.084675 6.526337 25 C 4.658727 4.610060 5.636020 4.561297 4.911201 26 H 4.828672 4.418864 5.498085 4.451827 4.369531 27 H 5.618412 5.453663 6.493821 5.228930 5.754843 28 C 3.580801 3.537474 4.486304 3.328915 4.246571 29 H 4.143076 4.280156 5.121367 3.894962 5.176067 30 H 3.770962 3.083367 4.097682 2.647634 3.662313 11 12 13 14 15 11 H 0.000000 12 H 1.771928 0.000000 13 C 2.167920 2.167439 0.000000 14 H 2.470968 2.494865 1.106128 0.000000 15 H 2.502579 3.084424 1.106608 1.770981 0.000000 16 C 3.498186 2.804950 1.536064 2.172180 2.171121 17 H 4.326748 3.860616 2.188430 2.618990 2.411917 18 H 3.913354 2.800532 2.179414 2.398126 3.067447 19 C 6.302493 5.067528 4.858261 5.537496 5.394110 20 H 7.122736 6.026086 5.621984 6.359716 5.997449 21 H 6.368920 5.127682 4.681912 5.183706 5.254210 22 C 6.826827 5.347604 5.718148 6.328564 6.424249 23 H 7.463995 5.893769 6.249640 6.708126 7.023388 24 H 7.602211 6.192099 6.590095 7.285824 7.215476 25 C 5.926208 4.341730 5.251885 5.837627 6.080122 26 H 5.360266 3.666845 4.631800 5.055453 5.573109 27 H 6.704565 5.068734 6.223865 6.746672 7.094502 28 C 5.194408 3.870414 4.891313 5.669003 5.577985 29 H 6.053130 4.826553 5.919375 6.730870 6.542534 30 H 4.491770 3.148475 4.581701 5.277907 5.338865 16 17 18 19 20 16 C 0.000000 17 H 1.107462 0.000000 18 H 1.114354 1.770535 0.000000 19 C 3.440879 3.662278 3.340766 0.000000 20 H 4.198886 4.217468 4.263527 1.107843 0.000000 21 H 3.167789 3.189649 2.881053 1.108667 1.769347 22 C 4.442808 4.897613 4.085002 1.542354 2.193736 23 H 4.921980 5.287071 4.359039 2.179052 2.764043 24 H 5.339086 5.758648 5.104333 2.176005 2.334746 25 C 4.289924 5.048010 3.874755 2.563071 3.441951 26 H 3.738930 4.550091 3.114373 2.835986 3.885790 27 H 5.337592 6.115551 4.836844 3.506052 4.277610 28 C 4.219066 5.089517 4.157226 3.119233 3.846110 29 H 5.279508 6.114498 5.255357 3.800727 4.324167 30 H 4.229179 5.235794 4.130439 3.957909 4.794538 21 22 23 24 25 21 H 0.000000 22 C 2.197085 0.000000 23 H 2.345843 1.105363 0.000000 24 H 3.018012 1.105529 1.770430 0.000000 25 C 3.152982 1.541601 2.173000 2.176219 0.000000 26 H 3.065707 2.163111 2.462254 3.077315 1.108267 27 H 4.067075 2.166811 2.482913 2.478122 1.106053 28 C 3.927363 2.629625 3.559093 2.927657 1.553377 29 H 4.731599 3.094024 4.023013 3.004372 2.179164 30 H 4.600937 3.519804 4.315064 3.956121 2.172668 26 27 28 29 30 26 H 0.000000 27 H 1.771942 0.000000 28 C 2.172281 2.173473 0.000000 29 H 3.038333 2.353947 1.105347 0.000000 30 H 2.340302 2.618996 1.106095 1.770286 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7039029 0.7070352 0.6154421 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2583134572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000075 -0.000373 -0.000062 Rot= 1.000000 0.000107 -0.000021 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282277346957E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.47D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.51D-06 Max=9.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.99D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.26D-09 Max=3.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763695 0.002213303 0.000051762 2 6 -0.000145584 0.003448150 -0.000216459 3 6 -0.000447266 0.004016659 0.000137223 4 6 -0.000483397 0.002284608 0.001744895 5 1 -0.000131207 0.000274086 -0.000046226 6 1 -0.000215942 0.000426232 0.000024074 7 6 0.005658081 -0.002453001 0.003612157 8 1 0.000464190 -0.001000743 0.000618764 9 1 0.001181996 0.000160708 0.000619995 10 6 0.003599771 -0.001252761 0.001049353 11 1 0.000405171 -0.000298775 0.000229758 12 1 0.000380941 0.000253376 0.000065539 13 6 -0.001313446 -0.002201796 -0.002263900 14 1 -0.000347716 -0.000224773 -0.000313228 15 1 -0.000101245 -0.000563239 -0.000230601 16 6 -0.003558316 0.003613889 -0.002998085 17 1 -0.000639712 0.000112857 -0.000492738 18 1 -0.000429230 0.000729514 -0.000327045 19 6 0.001919076 -0.001054674 0.000691290 20 1 0.000119202 -0.000215485 0.000009248 21 1 0.000453745 -0.000033206 0.000088596 22 6 0.000663880 -0.004118586 -0.000439897 23 1 0.000287446 -0.000496931 -0.000068454 24 1 -0.000129338 -0.000546259 -0.000097299 25 6 -0.002260077 -0.001754231 -0.000093825 26 1 -0.000223695 0.000011466 -0.000174938 27 1 -0.000364273 -0.000173981 0.000153213 28 6 -0.002258078 -0.000930323 -0.000961212 29 1 -0.000173146 -0.000014379 -0.000246776 30 1 -0.000148136 -0.000211708 -0.000125187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658081 RMS 0.001504263 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 = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.003048462 at pt 71 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 5.43520 # 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 0.734045 -1.039308 -0.801203 2 6 0 -0.846396 -0.782683 -0.947259 3 6 0 -0.493625 0.653045 -0.574563 4 6 0 0.830139 0.490242 -0.744775 5 1 0 1.148041 -1.538306 -1.688030 6 1 0 -1.058525 -0.873883 -2.038893 7 6 0 -2.057672 -1.355098 -0.221490 8 1 0 -2.835495 -1.573182 -0.983658 9 1 0 -1.817589 -2.323922 0.251126 10 6 0 -2.672327 -0.405219 0.828979 11 1 0 -3.697058 -0.749958 1.065734 12 1 0 -2.091450 -0.488092 1.768161 13 6 0 -2.726206 1.071874 0.404032 14 1 0 -3.212131 1.667358 1.199502 15 1 0 -3.361626 1.177246 -0.495828 16 6 0 -1.331062 1.645949 0.113126 17 1 0 -1.407921 2.589897 -0.460855 18 1 0 -0.829997 1.916021 1.070948 19 6 0 2.036012 1.303451 -0.550831 20 1 0 2.543418 1.508161 -1.514165 21 1 0 1.772710 2.294244 -0.128938 22 6 0 2.969699 0.530062 0.402752 23 1 0 3.493604 1.240622 1.067867 24 1 0 3.752830 0.016941 -0.185079 25 6 0 2.209701 -0.502278 1.259114 26 1 0 1.520429 0.043938 1.933530 27 1 0 2.933591 -1.024848 1.911896 28 6 0 1.388313 -1.567634 0.482817 29 1 0 2.050748 -2.414541 0.226353 30 1 0 0.612755 -1.972569 1.159405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.607788 0.000000 3 C 2.102998 1.524686 0.000000 4 C 1.533604 2.114735 1.344554 0.000000 5 H 1.098568 2.257761 2.955824 2.259601 0.000000 6 H 2.184617 1.115787 2.189722 2.665075 2.330986 7 C 2.868706 1.523676 2.569736 3.466779 3.529999 8 H 3.613853 2.140731 3.256962 4.213271 4.045481 9 H 3.044416 2.180541 3.361098 3.990213 3.629391 10 C 3.829222 2.575175 2.799392 3.942819 4.713219 11 H 4.817038 3.489912 3.862768 5.031058 5.628471 12 H 3.858613 3.001741 3.056729 3.975885 4.852061 13 C 4.228832 2.966320 2.473355 3.782280 5.118550 14 H 5.186634 4.025915 3.400943 4.637430 6.133940 15 H 4.667000 3.220481 2.916577 4.254979 5.397468 16 C 3.508742 2.693988 1.469720 2.596622 4.419230 17 H 4.227882 3.453433 2.144823 3.081895 5.008090 18 H 3.832121 3.369931 2.101419 2.843545 4.843239 19 C 2.691900 3.580138 2.612021 1.467329 3.187051 20 H 3.204956 4.130398 3.292067 2.136223 3.355335 21 H 3.555747 4.122723 2.833441 2.126528 4.184426 22 C 2.985059 4.255397 3.600677 2.428193 3.459473 23 H 4.038151 5.195199 4.352104 3.307989 4.562792 24 H 3.257044 4.730031 4.311462 3.013204 3.385643 25 C 2.590534 3.779740 3.464839 2.627520 3.299414 26 H 3.044764 3.818914 3.273828 2.801608 3.969617 27 H 3.492724 4.745704 4.554515 3.711861 4.051086 28 C 1.534895 2.766801 3.096959 2.460364 2.184299 29 H 2.163526 3.526154 4.065142 3.297080 2.290749 30 H 2.174781 2.825417 3.335352 3.120672 2.929675 6 7 8 9 10 6 H 0.000000 7 C 2.129040 0.000000 8 H 2.181779 1.110617 0.000000 9 H 2.814778 1.104367 1.767607 0.000000 10 C 3.323957 1.543877 2.162502 2.178511 0.000000 11 H 4.076263 2.170421 2.370653 2.583283 1.106784 12 H 3.963511 2.170611 3.050169 2.397220 1.107407 13 C 3.540481 2.593917 2.988971 3.518578 1.537948 14 H 4.645764 3.533729 3.925449 4.332953 2.173534 15 H 3.448544 2.861525 2.842472 3.898739 2.175877 16 C 3.324908 3.105835 3.718744 4.001953 2.553180 17 H 3.822310 4.005304 4.431988 4.982004 3.497587 18 H 4.184124 3.725292 4.518624 4.429962 2.973362 19 C 4.065867 4.892299 5.673970 5.352683 5.195372 20 H 4.350111 5.571291 6.221641 6.067907 6.029540 21 H 4.658417 5.291322 6.076437 5.861925 5.288012 22 C 4.915209 5.405364 6.328195 5.575513 5.734883 23 H 5.902962 6.262337 7.223831 6.448396 6.386280 24 H 5.232526 5.970406 6.824386 6.058010 6.518373 25 C 4.657922 4.596734 5.624133 4.533596 4.901902 26 H 4.824266 4.405022 5.486269 4.424886 4.359012 27 H 5.618587 5.438116 6.478214 5.198025 5.743080 28 C 3.581526 3.523639 4.471145 3.302039 4.237905 29 H 4.143977 4.266391 5.103664 3.869478 5.167976 30 H 3.772187 3.069092 4.079542 2.618204 3.654796 11 12 13 14 15 11 H 0.000000 12 H 1.771992 0.000000 13 C 2.167827 2.167316 0.000000 14 H 2.469103 2.495048 1.106118 0.000000 15 H 2.503020 3.084209 1.106620 1.771074 0.000000 16 C 3.499396 2.805613 1.536430 2.172347 2.171105 17 H 4.327269 3.861314 2.188676 2.619740 2.411176 18 H 3.915036 2.803057 2.180131 2.398524 3.067526 19 C 6.300624 5.061945 4.862521 5.544285 5.399394 20 H 7.120290 6.020024 5.624835 6.365192 6.001338 21 H 6.372815 5.125633 4.692387 5.196766 5.267229 22 C 6.820824 5.340057 5.721617 6.335872 6.427439 23 H 7.461101 5.888267 6.257411 6.720588 7.031595 24 H 7.592990 6.182703 6.590740 7.290516 7.215148 25 C 5.915111 4.331192 5.250933 5.840131 6.077854 26 H 5.348412 3.654596 4.629247 5.056818 5.569617 27 H 6.690072 5.055670 6.221190 6.747250 7.090565 28 C 5.183569 3.863453 4.889016 5.669471 5.572615 29 H 6.042571 4.821429 5.916582 6.731033 6.535769 30 H 4.480853 3.144357 4.581254 5.280193 5.334495 16 17 18 19 20 16 C 0.000000 17 H 1.107429 0.000000 18 H 1.114194 1.770459 0.000000 19 C 3.448961 3.677461 3.349540 0.000000 20 H 4.204600 4.229976 4.269554 1.107872 0.000000 21 H 3.179982 3.211541 2.890825 1.108599 1.769398 22 C 4.452599 4.914499 4.099398 1.542473 2.193847 23 H 4.934899 5.308718 4.376037 2.179152 2.764294 24 H 5.346827 5.773172 5.117267 2.176315 2.335141 25 C 4.297112 5.060339 3.888874 2.562562 3.441556 26 H 3.743169 4.559630 3.126220 2.832710 3.882918 27 H 5.343782 6.127403 4.849794 3.505945 4.278583 28 C 4.225966 5.098481 4.171649 3.119466 3.844830 29 H 5.285550 6.122013 5.269326 3.798380 4.319690 30 H 4.238727 5.246378 4.148554 3.960161 4.794885 21 22 23 24 25 21 H 0.000000 22 C 2.197229 0.000000 23 H 2.346047 1.105328 0.000000 24 H 3.018300 1.105501 1.770443 0.000000 25 C 3.152489 1.541648 2.173173 2.176357 0.000000 26 H 3.062890 2.163326 2.464719 3.077799 1.108280 27 H 4.065590 2.167156 2.481603 2.480682 1.105993 28 C 3.928881 2.628216 3.558206 2.923680 1.553158 29 H 4.730348 3.089704 4.018730 2.996408 2.179130 30 H 4.605543 3.520067 4.316511 3.952956 2.173001 26 27 28 29 30 26 H 0.000000 27 H 1.771948 0.000000 28 C 2.172369 2.173653 0.000000 29 H 3.039705 2.356207 1.105371 0.000000 30 H 2.342956 2.617384 1.105999 1.770239 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7036894 0.7079504 0.6158012 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3245227749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000064 -0.000367 -0.000064 Rot= 1.000000 0.000112 -0.000020 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273868352034E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.45D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.50D-06 Max=9.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.98D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=3.09D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376272 0.002270726 -0.000217022 2 6 -0.000108963 0.003152808 -0.000227799 3 6 -0.000429665 0.003646870 0.000164851 4 6 -0.000431976 0.002299356 0.001655857 5 1 -0.000089746 0.000293439 -0.000069091 6 1 -0.000212750 0.000381912 0.000027766 7 6 0.005356888 -0.002194733 0.003607984 8 1 0.000447985 -0.000926797 0.000609889 9 1 0.001109469 0.000173275 0.000596285 10 6 0.003376937 -0.001081788 0.001223565 11 1 0.000387659 -0.000277726 0.000249354 12 1 0.000363713 0.000262957 0.000074501 13 6 -0.001360746 -0.002120531 -0.002206420 14 1 -0.000341435 -0.000201378 -0.000317099 15 1 -0.000099436 -0.000555766 -0.000225518 16 6 -0.003499927 0.003265992 -0.003003555 17 1 -0.000614639 0.000076604 -0.000500054 18 1 -0.000426628 0.000697631 -0.000331154 19 6 0.001874439 -0.000948561 0.000771939 20 1 0.000120539 -0.000199074 0.000020481 21 1 0.000444435 -0.000030239 0.000099095 22 6 0.000622810 -0.004039957 -0.000372797 23 1 0.000286218 -0.000492985 -0.000065788 24 1 -0.000137463 -0.000537039 -0.000097229 25 6 -0.002159205 -0.001746563 -0.000035659 26 1 -0.000210079 0.000002335 -0.000158609 27 1 -0.000350806 -0.000178402 0.000146493 28 6 -0.002182637 -0.000798292 -0.001052615 29 1 -0.000185264 -0.000026775 -0.000221398 30 1 -0.000173453 -0.000167300 -0.000146254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005356888 RMS 0.001437040 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003150928 at pt 71 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 5.61055 # 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 0.731981 -1.035464 -0.801749 2 6 0 -0.846502 -0.777590 -0.947638 3 6 0 -0.494326 0.658893 -0.574285 4 6 0 0.829442 0.494103 -0.742068 5 1 0 1.146567 -1.532309 -1.689619 6 1 0 -1.062727 -0.866635 -2.038434 7 6 0 -2.048863 -1.358529 -0.215411 8 1 0 -2.827420 -1.591222 -0.972210 9 1 0 -1.795836 -2.321218 0.263284 10 6 0 -2.666810 -0.406901 0.831154 11 1 0 -3.689562 -0.755393 1.070883 12 1 0 -2.084211 -0.482773 1.769916 13 6 0 -2.728529 1.068372 0.400369 14 1 0 -3.218957 1.663625 1.193222 15 1 0 -3.363775 1.166229 -0.500477 16 6 0 -1.336900 1.651163 0.108069 17 1 0 -1.420028 2.591402 -0.471064 18 1 0 -0.838337 1.929763 1.064565 19 6 0 2.039121 1.301937 -0.549465 20 1 0 2.545859 1.504366 -1.513670 21 1 0 1.781456 2.293784 -0.126779 22 6 0 2.970713 0.523341 0.402174 23 1 0 3.499375 1.230894 1.066662 24 1 0 3.750116 0.006241 -0.187087 25 6 0 2.206148 -0.505211 1.259079 26 1 0 1.516305 0.043929 1.930544 27 1 0 2.926757 -1.028515 1.914790 28 6 0 1.384699 -1.568881 0.480981 29 1 0 2.046970 -2.415191 0.222106 30 1 0 0.609080 -1.975571 1.156325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606048 0.000000 3 C 2.103904 1.525419 0.000000 4 C 1.533831 2.113824 1.344496 0.000000 5 H 1.098659 2.256648 2.955988 2.259374 0.000000 6 H 2.186063 1.115579 2.189531 2.666923 2.333618 7 C 2.860289 1.522930 2.572035 3.463272 3.523388 8 H 3.606558 2.141643 3.265684 4.215945 4.038653 9 H 3.029409 2.179531 3.358052 3.978549 3.618556 10 C 3.822727 2.571970 2.798368 3.938352 4.707726 11 H 4.809910 3.486819 3.862165 5.026871 5.622465 12 H 3.853551 3.000656 3.053917 3.969096 4.848488 13 C 4.224493 2.960865 2.471697 3.780755 5.113508 14 H 5.184101 4.021363 3.399586 4.637097 6.130463 15 H 4.659767 3.211704 2.914888 4.253609 5.388817 16 C 3.510841 2.693297 1.469741 2.598954 4.419705 17 H 4.230207 3.450531 2.145267 3.087430 5.007722 18 H 3.839479 3.373246 2.102209 2.847197 4.848847 19 C 2.689927 3.579078 2.613901 1.467315 3.182697 20 H 3.201206 4.127448 3.292414 2.135904 3.348190 21 H 3.555400 4.124719 2.837660 2.126913 4.181452 22 C 2.981816 4.252711 3.602546 2.428000 3.453811 23 H 4.035568 5.194041 4.355403 3.308006 4.557201 24 H 3.251477 4.724588 4.311747 3.012698 3.376864 25 C 2.588696 3.776568 3.465389 2.626507 3.297342 26 H 3.040670 3.813356 3.270318 2.795942 3.965705 27 H 3.492374 4.742778 4.554848 3.711602 4.051500 28 C 1.534917 2.765023 3.099564 2.461719 2.183930 29 H 2.163590 3.524517 4.067237 3.297878 2.290175 30 H 2.175536 2.824985 3.339598 3.122779 2.929978 6 7 8 9 10 6 H 0.000000 7 C 2.130219 0.000000 8 H 2.185406 1.110424 0.000000 9 H 2.819781 1.104510 1.767343 0.000000 10 C 3.319483 1.543616 2.163454 2.178458 0.000000 11 H 4.071914 2.170304 2.369837 2.586546 1.106769 12 H 3.961603 2.170189 3.049634 2.394364 1.107453 13 C 3.530850 2.594412 2.994527 3.518242 1.538121 14 H 4.636286 3.533664 3.928922 4.332325 2.173256 15 H 3.434045 2.860884 2.848464 3.899237 2.175716 16 C 3.319933 3.109627 3.728501 4.001816 2.554827 17 H 3.813441 4.007835 4.441424 4.981399 3.498580 18 H 4.183156 3.730492 4.527940 4.430541 2.976205 19 C 4.067087 4.888894 5.677350 5.338044 5.193460 20 H 4.349588 5.567145 6.224787 6.053344 6.026861 21 H 4.661764 5.293258 6.086851 5.852129 5.291352 22 C 4.915002 5.396201 6.322868 5.552549 5.729838 23 H 5.903729 6.255539 7.221473 6.426677 6.384330 24 H 5.229996 5.957479 6.814124 6.031376 6.510334 25 C 4.657227 4.583382 5.612030 4.506148 4.892699 26 H 4.820095 4.391177 5.474271 4.398177 4.348604 27 H 5.618733 5.422496 6.462350 5.167344 5.731376 28 C 3.581968 3.509781 4.455807 3.275547 4.229367 29 H 4.144669 4.252506 5.085764 3.844176 5.159835 30 H 3.772421 3.054025 4.060532 2.588556 3.646631 11 12 13 14 15 11 H 0.000000 12 H 1.772039 0.000000 13 C 2.167785 2.167222 0.000000 14 H 2.467404 2.495446 1.106102 0.000000 15 H 2.503586 3.084019 1.106634 1.771156 0.000000 16 C 3.500506 2.806045 1.536788 2.172522 2.171108 17 H 4.327750 3.861824 2.188879 2.620451 2.410422 18 H 3.916578 2.805361 2.180820 2.398903 3.067601 19 C 6.298885 5.056341 4.866952 5.551141 5.404822 20 H 7.118068 6.014000 5.627859 6.370693 6.005386 21 H 6.376826 5.123485 4.703135 5.209955 5.280571 22 C 6.814807 5.332470 5.725244 6.343345 6.430694 23 H 7.458295 5.882827 6.265552 6.733444 7.040095 24 H 7.583626 6.173197 6.591363 7.295215 7.214654 25 C 5.904016 4.320721 5.250198 5.842941 6.075672 26 H 5.336571 3.642380 4.627044 5.058633 5.566381 27 H 6.675512 5.042680 6.218735 6.748191 7.086692 28 C 5.172802 3.856724 4.886742 5.670100 5.567054 29 H 6.031845 4.816286 5.913745 6.731256 6.528771 30 H 4.469280 3.139865 4.580032 5.281949 5.329116 16 17 18 19 20 16 C 0.000000 17 H 1.107409 0.000000 18 H 1.114032 1.770392 0.000000 19 C 3.457142 3.692504 3.358426 0.000000 20 H 4.210392 4.242279 4.275633 1.107904 0.000000 21 H 3.192531 3.233668 2.900884 1.108519 1.769451 22 C 4.462512 4.931332 4.114079 1.542625 2.193940 23 H 4.948240 5.330677 4.393651 2.179278 2.764434 24 H 5.354495 5.787408 5.130348 2.176614 2.335474 25 C 4.304412 5.072629 3.903309 2.562130 3.441212 26 H 3.747719 4.569398 3.138571 2.829552 3.880137 27 H 5.350111 6.139271 4.863150 3.505917 4.279592 28 C 4.232594 5.106941 4.186045 3.119564 3.843406 29 H 5.291391 6.129155 5.283310 3.796370 4.315639 30 H 4.247220 5.255751 4.165942 3.961918 4.794783 21 22 23 24 25 21 H 0.000000 22 C 2.197406 0.000000 23 H 2.346334 1.105286 0.000000 24 H 3.018627 1.105482 1.770460 0.000000 25 C 3.152037 1.541676 2.173366 2.176423 0.000000 26 H 3.060184 2.163574 2.467335 3.078261 1.108288 27 H 4.064158 2.167532 2.480350 2.483249 1.105930 28 C 3.930263 2.626603 3.557192 2.919336 1.552935 29 H 4.729341 3.085563 4.014560 2.988559 2.179146 30 H 4.609578 3.520030 4.317784 3.949486 2.173279 26 27 28 29 30 26 H 0.000000 27 H 1.771937 0.000000 28 C 2.172489 2.173878 0.000000 29 H 3.040993 2.358405 1.105378 0.000000 30 H 2.345389 2.616068 1.105926 1.770186 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7035807 0.7088129 0.6161469 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3894755647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000053 -0.000361 -0.000065 Rot= 1.000000 0.000115 -0.000019 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265807379446E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.83D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.26D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.49D-06 Max=8.97D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=3.17D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083588 0.002289974 -0.000419309 2 6 -0.000061915 0.002881058 -0.000216585 3 6 -0.000412563 0.003329669 0.000170703 4 6 -0.000385552 0.002293967 0.001563641 5 1 -0.000059279 0.000304676 -0.000085830 6 1 -0.000207826 0.000341000 0.000032056 7 6 0.005097608 -0.001954853 0.003587256 8 1 0.000433739 -0.000855434 0.000597341 9 1 0.001041202 0.000181748 0.000571895 10 6 0.003188766 -0.000925273 0.001356792 11 1 0.000372565 -0.000258922 0.000262778 12 1 0.000347386 0.000270876 0.000081334 13 6 -0.001396742 -0.002041008 -0.002149980 14 1 -0.000334453 -0.000181663 -0.000318401 15 1 -0.000098025 -0.000546369 -0.000219274 16 6 -0.003436829 0.002955212 -0.002999979 17 1 -0.000590089 0.000046181 -0.000502179 18 1 -0.000422836 0.000664829 -0.000333360 19 6 0.001818302 -0.000849711 0.000855172 20 1 0.000120157 -0.000179809 0.000032193 21 1 0.000431232 -0.000029002 0.000111843 22 6 0.000588834 -0.003944108 -0.000313596 23 1 0.000282830 -0.000487128 -0.000061962 24 1 -0.000142627 -0.000523682 -0.000096895 25 6 -0.002060542 -0.001735911 -0.000006041 26 1 -0.000196275 -0.000006204 -0.000144150 27 1 -0.000336910 -0.000182894 0.000136962 28 6 -0.002113271 -0.000689038 -0.001127742 29 1 -0.000192988 -0.000035009 -0.000203156 30 1 -0.000190307 -0.000133170 -0.000161528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097608 RMS 0.001377594 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 = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003203158 at pt 71 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.78592 # 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 0.730281 -1.031454 -0.802622 2 6 0 -0.846532 -0.772738 -0.948002 3 6 0 -0.495025 0.664465 -0.574001 4 6 0 0.828793 0.498099 -0.739410 5 1 0 1.145582 -1.525900 -1.691577 6 1 0 -1.066990 -0.859901 -2.037862 7 6 0 -2.040121 -1.361702 -0.209131 8 1 0 -2.819266 -1.608570 -0.960541 9 1 0 -1.774557 -2.318214 0.275422 10 6 0 -2.661370 -0.408392 0.833621 11 1 0 -3.682058 -0.760681 1.076480 12 1 0 -2.076991 -0.477086 1.771874 13 6 0 -2.730998 1.064863 0.396653 14 1 0 -3.225914 1.660121 1.186680 15 1 0 -3.365992 1.154969 -0.505196 16 6 0 -1.342864 1.656080 0.102817 17 1 0 -1.432135 2.592401 -0.481705 18 1 0 -0.846921 1.943397 1.057906 19 6 0 2.042251 1.300528 -0.547897 20 1 0 2.548373 1.500838 -1.512908 21 1 0 1.790252 2.293320 -0.124248 22 6 0 2.971712 0.516522 0.401669 23 1 0 3.505301 1.220912 1.065501 24 1 0 3.747214 -0.004593 -0.189175 25 6 0 2.202621 -0.508245 1.259077 26 1 0 1.512299 0.043745 1.927715 27 1 0 2.919937 -1.032420 1.917587 28 6 0 1.381058 -1.570009 0.478953 29 1 0 2.042911 -2.416006 0.218011 30 1 0 0.604978 -1.978072 1.152848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604497 0.000000 3 C 2.104705 1.526103 0.000000 4 C 1.534025 2.113114 1.344445 0.000000 5 H 1.098723 2.255809 2.956056 2.259104 0.000000 6 H 2.187563 1.115345 2.189458 2.669108 2.336437 7 C 2.852442 1.522321 2.574064 3.459873 3.517571 8 H 3.599623 2.142534 3.273866 4.218446 4.032526 9 H 3.015319 2.178645 3.354862 3.967233 3.608886 10 C 3.816909 2.569156 2.797405 3.934131 4.703013 11 H 4.803445 3.484090 3.861646 5.022924 5.617278 12 H 3.849173 2.999861 3.051047 3.962464 4.845666 13 C 4.220576 2.955688 2.470235 3.779414 5.108877 14 H 5.182025 4.017105 3.398394 4.636892 6.127403 15 H 4.652780 3.203094 2.913379 4.252359 5.380414 16 C 3.512917 2.692531 1.469766 2.601222 4.420091 17 H 4.232181 3.447394 2.145607 3.092622 5.006877 18 H 3.846929 3.376545 2.103002 2.850833 4.854456 19 C 2.687803 3.578209 2.615917 1.467327 3.178162 20 H 3.197259 4.124760 3.292922 2.135589 3.340791 21 H 3.554975 4.126974 2.842171 2.127356 4.178344 22 C 2.978348 4.250035 3.604454 2.427860 3.447887 23 H 4.032836 5.193003 4.358922 3.308150 4.551344 24 H 3.245403 4.718937 4.311882 3.012082 3.367503 25 C 2.586915 3.773392 3.465936 2.625658 3.295347 26 H 3.036831 3.807949 3.266991 2.790551 3.962012 27 H 3.492008 4.739759 4.555150 3.711469 4.051903 28 C 1.534922 2.762969 3.101818 2.463022 2.183711 29 H 2.163717 3.522612 4.069116 3.298901 2.289982 30 H 2.176155 2.823700 3.342906 3.124445 2.930438 6 7 8 9 10 6 H 0.000000 7 C 2.131442 0.000000 8 H 2.188972 1.110237 0.000000 9 H 2.824644 1.104642 1.767093 0.000000 10 C 3.315316 1.543399 2.164342 2.178404 0.000000 11 H 4.067869 2.170249 2.369131 2.589627 1.106749 12 H 3.959892 2.169859 3.049151 2.391775 1.107491 13 C 3.521435 2.594707 2.999502 3.517768 1.538269 14 H 4.627001 3.533526 3.931954 4.331741 2.173041 15 H 3.419675 2.859933 2.853664 3.899363 2.175550 16 C 3.314932 3.112954 3.737437 4.001395 2.556282 17 H 3.804385 4.009846 4.449896 4.980425 3.499408 18 H 4.182187 3.735343 4.536600 4.431040 2.978832 19 C 4.068762 4.885488 5.680446 5.323643 5.191632 20 H 4.349657 5.563115 6.227766 6.039123 6.024349 21 H 4.665678 5.295106 6.096867 5.842418 5.294686 22 C 4.914974 5.386954 6.317204 5.529805 5.724828 23 H 5.904785 6.248703 7.218792 6.405196 6.382493 24 H 5.227404 5.944358 6.803411 6.004885 6.502239 25 C 4.656589 4.569998 5.599711 4.479007 4.883583 26 H 4.816130 4.377338 5.462108 4.371767 4.338316 27 H 5.618800 5.406804 6.446240 5.136948 5.719735 28 C 3.582115 3.495900 4.440310 3.249483 4.220943 29 H 4.145106 4.238533 5.067711 3.819151 5.151674 30 H 3.771792 3.038330 4.040840 2.558859 3.637971 11 12 13 14 15 11 H 0.000000 12 H 1.772072 0.000000 13 C 2.167785 2.167156 0.000000 14 H 2.465866 2.496023 1.106081 0.000000 15 H 2.504259 3.083857 1.106647 1.771227 0.000000 16 C 3.501512 2.806259 1.537138 2.172707 2.171138 17 H 4.328193 3.862151 2.189047 2.621125 2.409681 18 H 3.917957 2.807412 2.181472 2.399257 3.067674 19 C 6.297214 5.050684 4.871510 5.558023 5.410369 20 H 7.116015 6.007992 5.631008 6.376170 6.009561 21 H 6.380819 5.121133 4.714037 5.223160 5.294131 22 C 6.808765 5.324859 5.729015 6.350955 6.434012 23 H 7.455532 5.877426 6.274004 6.746617 7.048837 24 H 7.574143 6.163630 6.591977 7.299916 7.214025 25 C 5.892920 4.310337 5.249670 5.846028 6.073581 26 H 5.324759 3.630228 4.625192 5.060877 5.563416 27 H 6.660904 5.029802 6.216502 6.749480 7.082898 28 C 5.162092 3.850225 4.884499 5.670874 5.561343 29 H 6.020992 4.811184 5.910886 6.731541 6.521588 30 H 4.457192 3.135142 4.578212 5.283307 5.322937 16 17 18 19 20 16 C 0.000000 17 H 1.107399 0.000000 18 H 1.113869 1.770335 0.000000 19 C 3.465378 3.707381 3.367372 0.000000 20 H 4.216206 4.254332 4.281701 1.107939 0.000000 21 H 3.205316 3.255919 2.911120 1.108430 1.769506 22 C 4.472524 4.948080 4.128993 1.542803 2.194014 23 H 4.961938 5.352859 4.411788 2.179429 2.764464 24 H 5.362088 5.801346 5.143535 2.176907 2.335768 25 C 4.311809 5.084858 3.918000 2.561745 3.440909 26 H 3.752577 4.579372 3.151376 2.826484 3.877429 27 H 5.356574 6.151135 4.876859 3.505937 4.280624 28 C 4.238971 5.114937 4.200369 3.119548 3.841905 29 H 5.297039 6.135934 5.297258 3.794634 4.311988 30 H 4.254846 5.264107 4.182696 3.963270 4.794356 21 22 23 24 25 21 H 0.000000 22 C 2.197600 0.000000 23 H 2.346690 1.105239 0.000000 24 H 3.018993 1.105469 1.770479 0.000000 25 C 3.151571 1.541687 2.173575 2.176435 0.000000 26 H 3.057515 2.163844 2.470059 3.078702 1.108293 27 H 4.062735 2.167927 2.479154 2.485812 1.105865 28 C 3.931488 2.624836 3.556077 2.914724 1.552708 29 H 4.728502 3.081578 4.010486 2.980833 2.179192 30 H 4.613094 3.519759 4.318912 3.945794 2.173508 26 27 28 29 30 26 H 0.000000 27 H 1.771913 0.000000 28 C 2.172633 2.174124 0.000000 29 H 3.042205 2.360517 1.105374 0.000000 30 H 2.347636 2.614979 1.105871 1.770129 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7035714 0.7096321 0.6164814 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4538141106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000044 -0.000355 -0.000065 Rot= 1.000000 0.000116 -0.000018 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258066272313E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.23D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.48D-06 Max=8.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.28D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000858342 0.002280552 -0.000567903 2 6 -0.000015685 0.002636483 -0.000193881 3 6 -0.000396226 0.003056696 0.000159916 4 6 -0.000344301 0.002270221 0.001472049 5 1 -0.000036786 0.000309856 -0.000097669 6 1 -0.000201910 0.000303893 0.000036350 7 6 0.004864750 -0.001735369 0.003551322 8 1 0.000420346 -0.000788669 0.000582726 9 1 0.000977784 0.000187441 0.000547680 10 6 0.003026841 -0.000782358 0.001456580 11 1 0.000359337 -0.000241583 0.000272069 12 1 0.000332377 0.000277175 0.000086015 13 6 -0.001419813 -0.001963922 -0.002094600 14 1 -0.000326734 -0.000165006 -0.000317714 15 1 -0.000096508 -0.000535563 -0.000212273 16 6 -0.003367502 0.002679421 -0.002988509 17 1 -0.000566156 0.000020822 -0.000500290 18 1 -0.000417741 0.000632107 -0.000334065 19 6 0.001750865 -0.000757321 0.000937508 20 1 0.000118171 -0.000158593 0.000043921 21 1 0.000414768 -0.000029028 0.000125917 22 6 0.000557950 -0.003835009 -0.000262411 23 1 0.000277465 -0.000479523 -0.000057506 24 1 -0.000145576 -0.000507121 -0.000096490 25 6 -0.001961850 -0.001723817 0.000004507 26 1 -0.000182668 -0.000014318 -0.000131367 27 1 -0.000322454 -0.000186784 0.000125988 28 6 -0.002042892 -0.000602835 -0.001185964 29 1 -0.000197024 -0.000040656 -0.000189746 30 1 -0.000200486 -0.000107194 -0.000172159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004864750 RMS 0.001323422 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 = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.003230310 at pt 71 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.96129 # 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 0.728877 -1.027319 -0.803760 2 6 0 -0.846485 -0.768113 -0.948334 3 6 0 -0.495722 0.669799 -0.573738 4 6 0 0.828187 0.502198 -0.736809 5 1 0 1.144980 -1.519174 -1.693832 6 1 0 -1.071291 -0.853660 -2.037175 7 6 0 -2.031437 -1.364624 -0.202678 8 1 0 -2.811034 -1.625229 -0.948697 9 1 0 -1.753745 -2.314941 0.287513 10 6 0 -2.655986 -0.409696 0.836343 11 1 0 -3.674531 -0.765823 1.082473 12 1 0 -2.069783 -0.471051 1.774003 13 6 0 -2.733596 1.061352 0.392888 14 1 0 -3.232977 1.656814 1.179910 15 1 0 -3.368270 1.143502 -0.509961 16 6 0 -1.348936 1.660721 0.097381 17 1 0 -1.444223 2.592946 -0.492708 18 1 0 -0.855721 1.956884 1.050991 19 6 0 2.045373 1.299226 -0.546120 20 1 0 2.550928 1.497641 -1.511860 21 1 0 1.799017 2.292828 -0.121302 22 6 0 2.972696 0.509636 0.401231 23 1 0 3.511336 1.210717 1.064401 24 1 0 3.744155 -0.015483 -0.191343 25 6 0 2.199132 -0.511379 1.259082 26 1 0 1.508426 0.043378 1.925032 27 1 0 2.913160 -1.036556 1.920250 28 6 0 1.377402 -1.571045 0.476752 29 1 0 2.038632 -2.416955 0.214005 30 1 0 0.600552 -1.980184 1.149041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.603076 0.000000 3 C 2.105412 1.526744 0.000000 4 C 1.534200 2.112572 1.344403 0.000000 5 H 1.098768 2.255170 2.956030 2.258804 0.000000 6 H 2.189080 1.115092 2.189488 2.671576 2.339369 7 C 2.845066 1.521821 2.575846 3.456555 3.512413 8 H 3.592976 2.143386 3.281527 4.220756 4.026974 9 H 3.002042 2.177870 3.351573 3.956246 3.600219 10 C 3.811652 2.566677 2.796493 3.930117 4.698943 11 H 4.797526 3.481670 3.861200 5.019177 5.612761 12 H 3.845360 2.999304 3.048129 3.955961 4.843464 13 C 4.217017 2.950764 2.468959 3.778249 5.104592 14 H 5.180329 4.013109 3.397358 4.636810 6.124688 15 H 4.646008 3.194659 2.912043 4.251234 5.372227 16 C 3.514956 2.691693 1.469796 2.603443 4.420383 17 H 4.233844 3.444068 2.145860 3.097525 5.005617 18 H 3.854416 3.379793 2.103790 2.854450 4.860025 19 C 2.685582 3.577500 2.618034 1.467364 3.173536 20 H 3.193227 4.122331 3.293550 2.135285 3.333313 21 H 3.554480 4.129409 2.846884 2.127843 4.175162 22 C 2.974720 4.247365 3.606402 2.427778 3.441788 23 H 4.030001 5.192059 4.362637 3.308420 4.545305 24 H 3.238946 4.713116 4.311890 3.011378 3.357718 25 C 2.585181 3.770196 3.466503 2.624959 3.293416 26 H 3.033215 3.802677 3.263872 2.785433 3.958514 27 H 3.491619 4.736641 4.555447 3.711447 4.052279 28 C 1.534905 2.760660 3.103789 2.464286 2.183609 29 H 2.163883 3.520456 4.070815 3.300103 2.290080 30 H 2.176660 2.821704 3.345473 3.125775 2.931017 6 7 8 9 10 6 H 0.000000 7 C 2.132684 0.000000 8 H 2.192444 1.110059 0.000000 9 H 2.829356 1.104763 1.766856 0.000000 10 C 3.311415 1.543216 2.165163 2.178351 0.000000 11 H 4.064084 2.170239 2.368514 2.592517 1.106725 12 H 3.958340 2.169611 3.048717 2.389448 1.107522 13 C 3.512227 2.594820 3.003925 3.517182 1.538394 14 H 4.617901 3.533319 3.934566 4.331205 2.172883 15 H 3.405459 2.858714 2.858124 3.899164 2.175386 16 C 3.309913 3.115855 3.745594 4.000738 2.557551 17 H 3.795202 4.011397 4.457477 4.979147 3.500086 18 H 4.181196 3.739842 4.544617 4.431460 2.981229 19 C 4.070842 4.882051 5.683238 5.309467 5.189835 20 H 4.350292 5.559189 6.230578 6.025257 6.021955 21 H 4.670077 5.296787 6.106417 5.832733 5.297902 22 C 4.915102 5.377630 6.311220 5.507305 5.719838 23 H 5.906090 6.241811 7.215783 6.383956 6.380721 24 H 5.224764 5.931085 6.792303 5.978604 6.494101 25 C 4.655978 4.556586 5.587192 4.452192 4.874547 26 H 4.812348 4.363513 5.449799 4.345675 4.328146 27 H 5.618764 5.391056 6.429914 5.106867 5.708169 28 C 3.581978 3.482013 4.424685 3.223859 4.212630 29 H 4.145277 4.224510 5.049552 3.794461 5.143523 30 H 3.770422 3.022155 4.020624 2.529230 3.628946 11 12 13 14 15 11 H 0.000000 12 H 1.772095 0.000000 13 C 2.167823 2.167115 0.000000 14 H 2.464475 2.496754 1.106056 0.000000 15 H 2.505027 3.083722 1.106660 1.771287 0.000000 16 C 3.502415 2.806267 1.537481 2.172900 2.171196 17 H 4.328602 3.862303 2.189188 2.621762 2.408972 18 H 3.919160 2.809193 2.182084 2.399585 3.067747 19 C 6.295557 5.044934 4.876152 5.564892 5.416003 20 H 7.114082 6.001967 5.634235 6.381576 6.013828 21 H 6.384680 5.118478 4.724987 5.236280 5.307812 22 C 6.802684 5.317222 5.732907 6.358674 6.437384 23 H 7.452766 5.872032 6.282707 6.760037 7.057770 24 H 7.564557 6.154023 6.592584 7.304607 7.213277 25 C 5.881823 4.300047 5.249340 5.849371 6.071582 26 H 5.312980 3.618152 4.623688 5.063525 5.560722 27 H 6.646265 5.017061 6.214491 6.751100 7.079191 28 C 5.151437 3.843947 4.882300 5.671781 5.555517 29 H 6.010050 4.806164 5.908027 6.731897 6.514259 30 H 4.444708 3.130295 4.575943 5.284378 5.316131 16 17 18 19 20 16 C 0.000000 17 H 1.107397 0.000000 18 H 1.113709 1.770287 0.000000 19 C 3.473630 3.722075 3.376333 0.000000 20 H 4.221989 4.266098 4.287699 1.107975 0.000000 21 H 3.218228 3.278203 2.921431 1.108335 1.769561 22 C 4.482613 4.964723 4.144091 1.543001 2.194073 23 H 4.975930 5.375194 4.430365 2.179601 2.764386 24 H 5.369600 5.814980 5.156790 2.177197 2.336044 25 C 4.319300 5.097022 3.932906 2.561383 3.440645 26 H 3.757742 4.589543 3.164593 2.823483 3.874780 27 H 5.363172 6.162989 4.890885 3.505982 4.281676 28 C 4.245133 5.122523 4.214603 3.119441 3.840387 29 H 5.302514 6.142380 5.311148 3.793130 4.308725 30 H 4.261769 5.271619 4.198911 3.964292 4.793707 21 22 23 24 25 21 H 0.000000 22 C 2.197802 0.000000 23 H 2.347103 1.105189 0.000000 24 H 3.019399 1.105461 1.770499 0.000000 25 C 3.151052 1.541682 2.173797 2.176406 0.000000 26 H 3.054824 2.164129 2.472855 3.079122 1.108295 27 H 4.061286 2.168335 2.478009 2.488366 1.105799 28 C 3.932549 2.622957 3.554885 2.909922 1.552474 29 H 4.727779 3.077737 4.006498 2.973244 2.179258 30 H 4.616137 3.519303 4.319917 3.941944 2.173697 26 27 28 29 30 26 H 0.000000 27 H 1.771880 0.000000 28 C 2.172796 2.174377 0.000000 29 H 3.043348 2.362534 1.105362 0.000000 30 H 2.349724 2.614069 1.105832 1.770067 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7036518 0.7104160 0.6168055 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5178784158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000036 -0.000349 -0.000065 Rot= 1.000000 0.000116 -0.000018 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250624801938E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.21D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.47D-06 Max=8.83D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.41D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682796 0.002249475 -0.000673527 2 6 0.000024365 0.002418315 -0.000166532 3 6 -0.000381093 0.002820071 0.000137090 4 6 -0.000308407 0.002230623 0.001383917 5 1 -0.000020206 0.000310532 -0.000105635 6 1 -0.000195466 0.000270535 0.000040303 7 6 0.004649122 -0.001536220 0.003501856 8 1 0.000407289 -0.000727237 0.000567026 9 1 0.000919225 0.000191257 0.000524063 10 6 0.002884984 -0.000651771 0.001528896 11 1 0.000347545 -0.000225208 0.000278461 12 1 0.000318753 0.000281956 0.000088695 13 6 -0.001429571 -0.001889237 -0.002040157 14 1 -0.000318298 -0.000150842 -0.000315497 15 1 -0.000094566 -0.000523699 -0.000204805 16 6 -0.003291335 0.002435480 -0.002970185 17 1 -0.000542856 -0.000000254 -0.000495394 18 1 -0.000411337 0.000600147 -0.000333613 19 6 0.001673084 -0.000670614 0.001016875 20 1 0.000114756 -0.000136231 0.000055361 21 1 0.000395714 -0.000029910 0.000140581 22 6 0.000527728 -0.003715741 -0.000218704 23 1 0.000270431 -0.000470369 -0.000052806 24 1 -0.000146919 -0.000488163 -0.000096141 25 6 -0.001861926 -0.001711096 0.000002791 26 1 -0.000169422 -0.000022141 -0.000119959 27 1 -0.000307399 -0.000189798 0.000114398 28 6 -0.001968038 -0.000537543 -0.001228544 29 1 -0.000197979 -0.000044625 -0.000179723 30 1 -0.000205383 -0.000087690 -0.000179092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649122 RMS 0.001272826 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 = 0.000000015 at pt 25 Maximum DWI gradient std dev = 0.003249742 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.13667 # 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 0.727712 -1.023095 -0.805109 2 6 0 -0.846369 -0.763694 -0.948628 3 6 0 -0.496419 0.674924 -0.573516 4 6 0 0.827620 0.506373 -0.734267 5 1 0 1.144677 -1.512207 -1.696326 6 1 0 -1.075616 -0.847884 -2.036374 7 6 0 -2.022804 -1.367308 -0.196074 8 1 0 -2.802733 -1.641228 -0.936707 9 1 0 -1.733376 -2.311419 0.299543 10 6 0 -2.650640 -0.410815 0.839287 11 1 0 -3.666964 -0.770813 1.088825 12 1 0 -2.062572 -0.464684 1.776268 13 6 0 -2.736302 1.057842 0.389075 14 1 0 -3.240125 1.653677 1.172938 15 1 0 -3.370598 1.131855 -0.514758 16 6 0 -1.355100 1.665111 0.091768 17 1 0 -1.456277 2.593087 -0.504018 18 1 0 -0.864708 1.970208 1.043833 19 6 0 2.048463 1.298031 -0.544125 20 1 0 2.553489 1.494827 -1.510515 21 1 0 1.807678 2.292290 -0.117907 22 6 0 2.973661 0.502710 0.400851 23 1 0 3.517443 1.200344 1.063370 24 1 0 3.740962 -0.026364 -0.193594 25 6 0 2.195695 -0.514612 1.259077 26 1 0 1.504696 0.042820 1.922483 27 1 0 2.906459 -1.040913 1.922754 28 6 0 1.373747 -1.572017 0.474396 29 1 0 2.034191 -2.418015 0.210037 30 1 0 0.595888 -1.982001 1.144960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601754 0.000000 3 C 2.106039 1.527349 0.000000 4 C 1.534364 2.112169 1.344369 0.000000 5 H 1.098799 2.254682 2.955916 2.258484 0.000000 6 H 2.190594 1.114825 2.189605 2.674285 2.342362 7 C 2.838088 1.521409 2.577407 3.453296 3.507804 8 H 3.586565 2.144194 3.288701 4.222871 4.021904 9 H 2.989480 2.177192 3.348215 3.945557 3.592412 10 C 3.806861 2.564480 2.795624 3.926271 4.695406 11 H 4.792057 3.479514 3.860815 5.015591 5.608799 12 H 3.842007 2.998936 3.045165 3.949551 4.841763 13 C 4.213759 2.946063 2.467851 3.777242 5.100593 14 H 5.178948 4.009338 3.396466 4.636840 6.122253 15 H 4.639424 3.186390 2.910867 4.250229 5.364222 16 C 3.516951 2.690785 1.469832 2.605624 4.420579 17 H 4.235237 3.440587 2.146044 3.102189 5.003998 18 H 3.861897 3.382965 2.104569 2.858046 4.865523 19 C 2.683305 3.576924 2.620219 1.467424 3.168886 20 H 3.189200 4.120154 3.294259 2.135000 3.325888 21 H 3.553921 4.131961 2.851721 2.128360 4.171951 22 C 2.970978 4.244702 3.608393 2.427755 3.435582 23 H 4.027095 5.191188 4.366526 3.308813 4.539149 24 H 3.232198 4.707158 4.311791 3.010597 3.347630 25 C 2.583485 3.766982 3.467112 2.624397 3.291541 26 H 3.029792 3.797532 3.260986 2.780581 3.955187 27 H 3.491202 4.733434 4.555769 3.711526 4.052620 28 C 1.534865 2.758133 3.105541 2.465527 2.183595 29 H 2.164073 3.518083 4.072372 3.301449 2.290402 30 H 2.177073 2.819129 3.347469 3.126851 2.931686 6 7 8 9 10 6 H 0.000000 7 C 2.133933 0.000000 8 H 2.195813 1.109891 0.000000 9 H 2.833919 1.104876 1.766634 0.000000 10 C 3.307743 1.543059 2.165919 2.178300 0.000000 11 H 4.060529 2.170261 2.367974 2.595226 1.106698 12 H 3.956914 2.169435 3.048333 2.387367 1.107547 13 C 3.503209 2.594770 3.007838 3.516504 1.538500 14 H 4.608968 3.533046 3.936790 4.330716 2.172773 15 H 3.391405 2.857258 2.861905 3.898682 2.175227 16 C 3.304882 3.118373 3.753036 3.999882 2.558648 17 H 3.785934 4.012544 4.464256 4.977617 3.500629 18 H 4.180167 3.744005 4.552027 4.431804 2.983399 19 C 4.073282 4.878564 5.685725 5.295490 5.188021 20 H 4.351463 5.555361 6.233235 6.011742 6.019635 21 H 4.674890 5.298242 6.115463 5.823012 5.300906 22 C 4.915365 5.368235 6.304939 5.485051 5.714850 23 H 5.907609 6.234852 7.212452 6.362941 6.378973 24 H 5.222084 5.917697 6.780852 5.952566 6.485925 25 C 4.655378 4.543159 5.574497 4.425700 4.865590 26 H 4.808733 4.349713 5.437365 4.319895 4.318092 27 H 5.618618 5.375277 6.413405 5.077112 5.696690 28 C 3.581580 3.468141 4.408967 3.198672 4.204430 29 H 4.145187 4.210478 5.031328 3.770138 5.135412 30 H 3.768427 3.005624 4.000012 2.499744 3.619670 11 12 13 14 15 11 H 0.000000 12 H 1.772108 0.000000 13 C 2.167893 2.167095 0.000000 14 H 2.463213 2.497617 1.106028 0.000000 15 H 2.505885 3.083613 1.106672 1.771338 0.000000 16 C 3.503222 2.806080 1.537819 2.173103 2.171282 17 H 4.328985 3.862287 2.189305 2.622362 2.408306 18 H 3.920186 2.810701 2.182656 2.399889 3.067821 19 C 6.293866 5.039048 4.880833 5.571710 5.421688 20 H 7.112224 5.995886 5.637490 6.386870 6.018147 21 H 6.388310 5.115432 4.735890 5.249230 5.321527 22 C 6.796548 5.309545 5.736897 6.366472 6.440790 23 H 7.449954 5.866610 6.291607 6.773643 7.066845 24 H 7.554877 6.144387 6.593175 7.309276 7.212413 25 C 5.870723 4.289851 5.249201 5.852951 6.069676 26 H 5.301231 3.606154 4.622519 5.066558 5.558295 27 H 6.631612 5.004474 6.212704 6.753039 7.075580 28 C 5.140838 3.837883 4.880158 5.672819 5.549609 29 H 5.999060 4.801256 5.905188 6.732330 6.506816 30 H 4.431934 3.125414 4.573347 5.285257 5.308840 16 17 18 19 20 16 C 0.000000 17 H 1.107401 0.000000 18 H 1.113551 1.770247 0.000000 19 C 3.481860 3.736574 3.385261 0.000000 20 H 4.227692 4.277550 4.293571 1.108011 0.000000 21 H 3.231174 3.300449 2.931727 1.108238 1.769615 22 C 4.492758 4.981246 4.159332 1.543213 2.194119 23 H 4.990160 5.397623 4.449305 2.179790 2.764202 24 H 5.377022 5.828308 5.170079 2.177486 2.336320 25 C 4.326887 5.109129 3.948003 2.561033 3.440422 26 H 3.763215 4.599906 3.178196 2.820531 3.872178 27 H 5.369913 6.174840 4.905206 3.506039 4.282744 28 C 4.251119 5.129759 4.228747 3.119264 3.838906 29 H 5.307844 6.148527 5.324973 3.791829 4.305845 30 H 4.268138 5.278442 4.214680 3.965047 4.792920 21 22 23 24 25 21 H 0.000000 22 C 2.198004 0.000000 23 H 2.347564 1.105135 0.000000 24 H 3.019846 1.105457 1.770517 0.000000 25 C 3.150451 1.541664 2.174027 2.176348 0.000000 26 H 3.052066 2.164421 2.475699 3.079521 1.108295 27 H 4.059786 2.168750 2.476908 2.490910 1.105733 28 C 3.933445 2.620997 3.553633 2.904989 1.552233 29 H 4.727138 3.074028 4.002591 2.965802 2.179337 30 H 4.618748 3.518706 4.320817 3.937986 2.173852 26 27 28 29 30 26 H 0.000000 27 H 1.771839 0.000000 28 C 2.172971 2.174630 0.000000 29 H 3.044428 2.364457 1.105344 0.000000 30 H 2.351675 2.613301 1.105806 1.770001 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7038096 0.7111712 0.6171199 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5818397741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000028 -0.000344 -0.000063 Rot= 1.000000 0.000115 -0.000017 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.243468194435E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.18D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.46D-06 Max=8.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.57D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544919 0.002201990 -0.000745014 2 6 0.000056227 0.002223795 -0.000138503 3 6 -0.000367588 0.002612837 0.000106091 4 6 -0.000277952 0.002177809 0.001301114 5 1 -0.000008078 0.000307865 -0.000110570 6 1 -0.000188772 0.000240634 0.000043742 7 6 0.004445358 -0.001356271 0.003440702 8 1 0.000394342 -0.000671155 0.000550819 9 1 0.000865217 0.000193781 0.000501224 10 6 0.002758671 -0.000532115 0.001578466 11 1 0.000336843 -0.000209478 0.000282680 12 1 0.000306397 0.000285343 0.000089613 13 6 -0.001426531 -0.001816528 -0.001986450 14 1 -0.000309192 -0.000138684 -0.000312086 15 1 -0.000092046 -0.000511003 -0.000197063 16 6 -0.003208414 0.002219890 -0.002945946 17 1 -0.000520152 -0.000017760 -0.000488302 18 1 -0.000403695 0.000569366 -0.000332284 19 6 0.001586314 -0.000588971 0.001092108 20 1 0.000110110 -0.000113385 0.000066328 21 1 0.000374692 -0.000031333 0.000155277 22 6 0.000496884 -0.003588689 -0.000181631 23 1 0.000262057 -0.000459873 -0.000048120 24 1 -0.000147109 -0.000467458 -0.000095913 25 6 -0.001760340 -0.001698106 -0.000006498 26 1 -0.000156586 -0.000029769 -0.000109613 27 1 -0.000291766 -0.000191899 0.000102654 28 6 -0.001887492 -0.000490068 -0.001257545 29 1 -0.000196372 -0.000047425 -0.000172167 30 1 -0.000206107 -0.000073341 -0.000183113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445358 RMS 0.001224685 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 = 0.000000014 at pt 25 Maximum DWI gradient std dev = 0.003272489 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.31205 # 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 0.726742 -1.018809 -0.806625 2 6 0 -0.846196 -0.759462 -0.948879 3 6 0 -0.497117 0.679869 -0.573352 4 6 0 0.827085 0.510599 -0.731780 5 1 0 1.144607 -1.505058 -1.699011 6 1 0 -1.079957 -0.842542 -2.035466 7 6 0 -2.014223 -1.369764 -0.189339 8 1 0 -2.794372 -1.656609 -0.924590 9 1 0 -1.713420 -2.307665 0.311508 10 6 0 -2.645319 -0.411755 0.842427 11 1 0 -3.659345 -0.775644 1.095510 12 1 0 -2.055343 -0.457999 1.778639 13 6 0 -2.739099 1.054335 0.385216 14 1 0 -3.247338 1.650687 1.165783 15 1 0 -3.372960 1.120052 -0.519576 16 6 0 -1.361341 1.669277 0.085986 17 1 0 -1.468290 2.592863 -0.515600 18 1 0 -0.873856 1.983363 1.036438 19 6 0 2.051497 1.296946 -0.541908 20 1 0 2.556028 1.492438 -1.508862 21 1 0 1.816174 2.291693 -0.114036 22 6 0 2.974601 0.495764 0.400524 23 1 0 3.523590 1.189822 1.062412 24 1 0 3.737650 -0.037180 -0.195933 25 6 0 2.192323 -0.517949 1.259048 26 1 0 1.501118 0.042060 1.920063 27 1 0 2.899862 -1.045481 1.925081 28 6 0 1.370111 -1.572949 0.471901 29 1 0 2.029637 -2.419172 0.206066 30 1 0 0.591064 -1.983604 1.140651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600509 0.000000 3 C 2.106598 1.527923 0.000000 4 C 1.534523 2.111884 1.344345 0.000000 5 H 1.098818 2.254309 2.955719 2.258147 0.000000 6 H 2.192095 1.114549 2.189798 2.677199 2.345382 7 C 2.831448 1.521071 2.578773 3.450078 3.503658 8 H 3.580355 2.144960 3.295432 4.224797 4.017244 9 H 2.977543 2.176599 3.344806 3.935127 3.585343 10 C 3.802457 2.562522 2.794788 3.922557 4.692308 11 H 4.786962 3.477585 3.860479 5.012131 5.605296 12 H 3.839023 2.998711 3.042149 3.943194 4.840461 13 C 4.210755 2.941555 2.466892 3.776373 5.096829 14 H 5.177829 4.005757 3.395702 4.636967 6.120045 15 H 4.632999 3.178272 2.909833 4.249334 5.356369 16 C 3.518899 2.689812 1.469876 2.607774 4.420677 17 H 4.236395 3.436978 2.146173 3.106655 5.002065 18 H 3.869346 3.386050 2.105339 2.861613 4.870930 19 C 2.681002 3.576459 2.622443 1.467507 3.164263 20 H 3.185245 4.118222 3.295017 2.134738 3.318621 21 H 3.553304 4.134576 2.856618 2.128897 4.168748 22 C 2.967156 4.242047 3.610423 2.427789 3.429316 23 H 4.024141 5.190378 4.370567 3.309321 4.532923 24 H 3.225230 4.701091 4.311596 3.009748 3.337331 25 C 2.581821 3.763757 3.467787 2.623964 3.289712 26 H 3.026537 3.792511 3.258353 2.775990 3.952008 27 H 3.490756 4.730158 4.556146 3.711698 4.052921 28 C 1.534804 2.755430 3.107135 2.466759 2.183648 29 H 2.164277 3.515530 4.073823 3.302915 2.290895 30 H 2.177412 2.816092 3.349035 3.127740 2.932422 6 7 8 9 10 6 H 0.000000 7 C 2.135182 0.000000 8 H 2.199084 1.109732 0.000000 9 H 2.838335 1.104983 1.766428 0.000000 10 C 3.304270 1.542921 2.166616 2.178253 0.000000 11 H 4.057183 2.170310 2.367506 2.597763 1.106668 12 H 3.955584 2.169319 3.047995 2.385508 1.107566 13 C 3.494366 2.594574 3.011289 3.515749 1.538589 14 H 4.600187 3.532712 3.938659 4.330270 2.172706 15 H 3.377508 2.855592 2.865073 3.897950 2.175073 16 C 3.299844 3.120550 3.759835 3.998860 2.559589 17 H 3.776613 4.013341 4.470322 4.975879 3.501052 18 H 4.179092 3.747857 4.558882 4.432077 2.985349 19 C 4.076043 4.875010 5.687915 5.281679 5.186147 20 H 4.353139 5.551624 6.235755 5.998559 6.017351 21 H 4.680053 5.299423 6.123987 5.813193 5.303619 22 C 4.915745 5.358778 6.298387 5.463029 5.709848 23 H 5.909314 6.227819 7.208813 6.342125 6.377215 24 H 5.219370 5.904225 6.769106 5.926784 6.477714 25 C 4.654783 4.529729 5.561650 4.399517 4.856710 26 H 4.805276 4.335948 5.424828 4.294405 4.308153 27 H 5.618369 5.359493 6.396749 5.047682 5.685312 28 C 3.580952 3.454308 4.393188 3.173909 4.196348 29 H 4.144853 4.196476 5.013078 3.746202 5.127367 30 H 3.765907 2.988845 3.979111 2.470454 3.610239 11 12 13 14 15 11 H 0.000000 12 H 1.772113 0.000000 13 C 2.167993 2.167095 0.000000 14 H 2.462066 2.498599 1.105996 0.000000 15 H 2.506826 3.083528 1.106683 1.771380 0.000000 16 C 3.503940 2.805711 1.538151 2.173313 2.171397 17 H 4.329346 3.862114 2.189405 2.622929 2.407688 18 H 3.921039 2.811942 2.183189 2.400170 3.067899 19 C 6.292096 5.032982 4.885512 5.578440 5.427387 20 H 7.110401 5.989708 5.640729 6.392012 6.022479 21 H 6.391625 5.111915 4.746664 5.261937 5.335197 22 C 6.790340 5.301811 5.740958 6.374323 6.444211 23 H 7.447060 5.861125 6.300652 6.787381 7.076013 24 H 7.545110 6.134720 6.593740 7.313905 7.211429 25 C 5.859622 4.279748 5.249246 5.856756 6.067861 26 H 5.289509 3.594228 4.621676 5.069956 5.556126 27 H 6.616962 4.992057 6.211142 6.755288 7.072070 28 C 5.130303 3.832025 4.878088 5.673987 5.543646 29 H 5.988056 4.796483 5.902388 6.732850 6.499286 30 H 4.418957 3.120573 4.570530 5.286022 5.301182 16 17 18 19 20 16 C 0.000000 17 H 1.107409 0.000000 18 H 1.113396 1.770216 0.000000 19 C 3.490035 3.750866 3.394118 0.000000 20 H 4.233271 4.288664 4.299263 1.108047 0.000000 21 H 3.244074 3.322599 2.941925 1.108139 1.769669 22 C 4.502939 4.997638 4.174681 1.543435 2.194155 23 H 5.004581 5.420102 4.468547 2.179994 2.763910 24 H 5.384346 5.841329 5.183370 2.177774 2.336609 25 C 4.334577 5.121193 3.963278 2.560687 3.440242 26 H 3.768998 4.610470 3.192171 2.817615 3.869619 27 H 5.376805 6.186697 4.919810 3.506098 4.283832 28 C 4.256970 5.136699 4.242811 3.119037 3.837501 29 H 5.313056 6.154413 5.338737 3.790709 4.303343 30 H 4.274078 5.284710 4.230092 3.965587 4.792063 21 22 23 24 25 21 H 0.000000 22 C 2.198200 0.000000 23 H 2.348067 1.105080 0.000000 24 H 3.020335 1.105456 1.770533 0.000000 25 C 3.149752 1.541635 2.174263 2.176268 0.000000 26 H 3.049208 2.164717 2.478571 3.079901 1.108293 27 H 4.058215 2.169170 2.475846 2.493444 1.105667 28 C 3.934178 2.618980 3.552334 2.899971 1.551986 29 H 4.726551 3.070444 3.998758 2.958513 2.179424 30 H 4.620963 3.517997 4.321627 3.933958 2.173981 26 27 28 29 30 26 H 0.000000 27 H 1.771794 0.000000 28 C 2.173152 2.174877 0.000000 29 H 3.045452 2.366291 1.105322 0.000000 30 H 2.353507 2.612652 1.105793 1.769932 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7040326 0.7119034 0.6174251 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6457806923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000023 -0.000338 -0.000061 Rot= 1.000000 0.000114 -0.000017 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236585358691E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.16D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.44D-06 Max=8.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.73D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436145 0.002142087 -0.000789586 2 6 0.000079717 0.002049514 -0.000111918 3 6 -0.000356027 0.002429122 0.000070012 4 6 -0.000252852 0.002114267 0.001224693 5 1 0.000000660 0.000302730 -0.000113156 6 1 -0.000181989 0.000213804 0.000046604 7 6 0.004250320 -0.001193933 0.003369715 8 1 0.000381420 -0.000620078 0.000534435 9 1 0.000815311 0.000195379 0.000479218 10 6 0.002644512 -0.000422014 0.001609073 11 1 0.000326953 -0.000194195 0.000285153 12 1 0.000295106 0.000287471 0.000089034 13 6 -0.001411790 -0.001745208 -0.001933240 14 1 -0.000299485 -0.000128132 -0.000307720 15 1 -0.000088916 -0.000497618 -0.000189163 16 6 -0.003119273 0.002029182 -0.002916620 17 1 -0.000497997 -0.000032320 -0.000479638 18 1 -0.000394934 0.000539991 -0.000330292 19 6 0.001492084 -0.000511930 0.001162599 20 1 0.000104435 -0.000090576 0.000076718 21 1 0.000352248 -0.000033064 0.000169600 22 6 0.000464891 -0.003455710 -0.000150261 23 1 0.000252650 -0.000448230 -0.000043607 24 1 -0.000146470 -0.000445517 -0.000095823 25 6 -0.001657172 -0.001684951 -0.000020233 26 1 -0.000144156 -0.000037266 -0.000100053 27 1 -0.000275617 -0.000193162 0.000091002 28 6 -0.001801292 -0.000457191 -0.001275221 29 1 -0.000192645 -0.000049350 -0.000166460 30 1 -0.000203549 -0.000063101 -0.000184862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250320 RMS 0.001178281 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 = 0.000000013 at pt 25 Maximum DWI gradient std dev = 0.003304877 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.48743 # 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 0.725932 -1.014485 -0.808271 2 6 0 -0.845976 -0.755400 -0.949088 3 6 0 -0.497821 0.684654 -0.573259 4 6 0 0.826575 0.514856 -0.729344 5 1 0 1.144717 -1.497773 -1.701847 6 1 0 -1.084308 -0.837607 -2.034458 7 6 0 -2.005692 -1.372006 -0.182490 8 1 0 -2.785959 -1.671418 -0.912355 9 1 0 -1.693842 -2.303688 0.323408 10 6 0 -2.640007 -0.412517 0.845737 11 1 0 -3.651662 -0.780305 1.102508 12 1 0 -2.048081 -0.451008 1.781086 13 6 0 -2.741965 1.050833 0.381311 14 1 0 -3.254598 1.647823 1.158461 15 1 0 -3.375342 1.108109 -0.524405 16 6 0 -1.367643 1.673241 0.080036 17 1 0 -1.480254 2.592311 -0.527425 18 1 0 -0.883143 1.996353 1.028811 19 6 0 2.054453 1.295970 -0.539463 20 1 0 2.558515 1.490504 -1.506894 21 1 0 1.824452 2.291025 -0.109670 22 6 0 2.975512 0.488817 0.400243 23 1 0 3.529748 1.179179 1.061528 24 1 0 3.734230 -0.047886 -0.198367 25 6 0 2.189030 -0.521392 1.258988 26 1 0 1.497699 0.041085 1.917768 27 1 0 2.893398 -1.050251 1.927218 28 6 0 1.366511 -1.573864 0.469280 29 1 0 2.025014 -2.420415 0.202058 30 1 0 0.586144 -1.985063 1.136150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599328 0.000000 3 C 2.107101 1.528469 0.000000 4 C 1.534679 2.111697 1.344329 0.000000 5 H 1.098829 2.254023 2.955441 2.257797 0.000000 6 H 2.193578 1.114265 2.190057 2.680289 2.348403 7 C 2.825100 1.520794 2.579966 3.446887 3.499905 8 H 3.574322 2.145687 3.301763 4.226545 4.012937 9 H 2.966150 2.176078 3.341357 3.924917 3.578906 10 C 3.798375 2.560764 2.793974 3.918940 4.689573 11 H 4.782179 3.475850 3.860182 5.008764 5.602179 12 H 3.836329 2.998593 3.039074 3.936851 4.839472 13 C 4.207963 2.937212 2.466064 3.775619 5.093253 14 H 5.176923 4.002337 3.395050 4.637175 6.118014 15 H 4.626708 3.170285 2.908921 4.248535 5.348637 16 C 3.520798 2.688779 1.469928 2.609894 4.420677 17 H 4.237346 3.433260 2.146259 3.110956 4.999852 18 H 3.876743 3.389042 2.106099 2.865149 4.876230 19 C 2.678699 3.576087 2.624681 1.467610 3.159708 20 H 3.181415 4.116527 3.295794 2.134500 3.311590 21 H 3.552631 4.137211 2.861520 2.129445 4.165580 22 C 2.963281 4.239404 3.612493 2.427875 3.423030 23 H 4.021156 5.189618 4.374746 3.309939 4.526664 24 H 3.218098 4.694939 4.311313 3.008833 3.326891 25 C 2.580185 3.760534 3.468551 2.623653 3.287925 26 H 3.023432 3.787620 3.255994 2.771654 3.948961 27 H 3.490284 4.726837 4.556605 3.711959 4.053180 28 C 1.534726 2.752590 3.108622 2.467991 2.183752 29 H 2.164490 3.512833 4.075202 3.304479 2.291516 30 H 2.177691 2.812696 3.350292 3.128493 2.933203 6 7 8 9 10 6 H 0.000000 7 C 2.136426 0.000000 8 H 2.202265 1.109580 0.000000 9 H 2.842614 1.105085 1.766239 0.000000 10 C 3.300973 1.542798 2.167261 2.178207 0.000000 11 H 4.054028 2.170379 2.367107 2.600144 1.106636 12 H 3.954325 2.169254 3.047702 2.383848 1.107581 13 C 3.485681 2.594248 3.014325 3.514929 1.538662 14 H 4.591541 3.532320 3.940210 4.329862 2.172675 15 H 3.363764 2.853737 2.867689 3.896997 2.174927 16 C 3.294803 3.122428 3.766059 3.997699 2.560389 17 H 3.767262 4.013836 4.475759 4.973966 3.501370 18 H 4.177967 3.751427 4.565235 4.432287 2.987095 19 C 4.079090 4.871376 5.689818 5.267997 5.184174 20 H 4.355293 5.547972 6.238159 5.985685 6.015063 21 H 4.685513 5.300293 6.131978 5.803218 5.305972 22 C 4.916229 5.349265 6.291588 5.441218 5.704816 23 H 5.911181 6.220709 7.204879 6.321477 6.375417 24 H 5.216627 5.890692 6.757108 5.901259 6.469468 25 C 4.654193 4.516314 5.548676 4.373623 4.847909 26 H 4.801973 4.322228 5.412208 4.269177 4.298327 27 H 5.618027 5.343732 6.379978 5.018573 5.674053 28 C 3.580124 3.440538 4.377379 3.149553 4.188393 29 H 4.144293 4.182538 4.994835 3.722665 5.119414 30 H 3.762953 2.971912 3.958008 2.441394 3.600735 11 12 13 14 15 11 H 0.000000 12 H 1.772111 0.000000 13 C 2.168119 2.167112 0.000000 14 H 2.461015 2.499687 1.105962 0.000000 15 H 2.507848 3.083465 1.106692 1.771414 0.000000 16 C 3.504579 2.805174 1.538479 2.173532 2.171538 17 H 4.329692 3.861793 2.189491 2.623465 2.407120 18 H 3.921728 2.812929 2.183685 2.400433 3.067982 19 C 6.290209 5.026695 4.890147 5.585048 5.433064 20 H 7.108575 5.983394 5.643909 6.396963 6.026787 21 H 6.394550 5.107858 4.757237 5.274335 5.348752 22 C 6.784046 5.294005 5.745065 6.382199 6.447623 23 H 7.444052 5.855549 6.309798 6.801204 7.085231 24 H 7.535258 6.125019 6.594264 7.318479 7.210315 25 C 5.848521 4.269736 5.249468 5.860774 6.066135 26 H 5.277807 3.582372 4.621151 5.073704 5.554212 27 H 6.602334 4.979825 6.209806 6.757843 7.068668 28 C 5.119841 3.826366 4.876100 5.675287 5.537649 29 H 5.977074 4.791868 5.899643 6.733466 6.491692 30 H 4.405857 3.115832 4.567577 5.286744 5.293253 16 17 18 19 20 16 C 0.000000 17 H 1.107420 0.000000 18 H 1.113245 1.770192 0.000000 19 C 3.498121 3.764942 3.402865 0.000000 20 H 4.238686 4.299417 4.304729 1.108081 0.000000 21 H 3.256857 3.344603 2.951956 1.108042 1.769722 22 C 4.513136 5.013891 4.190106 1.543663 2.194182 23 H 5.019150 5.442594 4.488035 2.180209 2.763513 24 H 5.391559 5.854038 5.196635 2.178061 2.336920 25 C 4.342380 5.133231 3.978726 2.560341 3.440109 26 H 3.775099 4.621247 3.206513 2.814728 3.867098 27 H 5.383861 6.198577 4.934692 3.506152 4.284939 28 C 4.262723 5.143394 4.256814 3.118778 3.836207 29 H 5.318180 6.160071 5.352451 3.789755 4.301212 30 H 4.279703 5.290542 4.245233 3.965954 4.791189 21 22 23 24 25 21 H 0.000000 22 C 2.198387 0.000000 23 H 2.348604 1.105023 0.000000 24 H 3.020866 1.105458 1.770547 0.000000 25 C 3.148942 1.541597 2.174502 2.176175 0.000000 26 H 3.046228 2.165012 2.481457 3.080262 1.108291 27 H 4.056561 2.169591 2.474817 2.495966 1.105603 28 C 3.934751 2.616926 3.551000 2.894901 1.551732 29 H 4.726000 3.066978 3.994996 2.951381 2.179516 30 H 4.622814 3.517204 4.322361 3.929890 2.174089 26 27 28 29 30 26 H 0.000000 27 H 1.771745 0.000000 28 C 2.173336 2.175117 0.000000 29 H 3.046425 2.368041 1.105297 0.000000 30 H 2.355236 2.612103 1.105791 1.769861 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7043086 0.7126174 0.6177214 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7097366560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000018 -0.000333 -0.000059 Rot= 1.000000 0.000112 -0.000017 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229967602587E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.43D-06 Max=8.63D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.80D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350096 0.002072852 -0.000813132 2 6 0.000095555 0.001892104 -0.000087771 3 6 -0.000346561 0.002264115 0.000031247 4 6 -0.000232864 0.002042220 0.001155059 5 1 0.000006809 0.000295793 -0.000113941 6 1 -0.000175199 0.000189646 0.000048891 7 6 0.004062151 -0.001047492 0.003290688 8 1 0.000368501 -0.000573523 0.000518055 9 1 0.000769026 0.000196274 0.000458039 10 6 0.002539886 -0.000320221 0.001623792 11 1 0.000317653 -0.000179245 0.000286138 12 1 0.000284656 0.000288476 0.000087222 13 6 -0.001386787 -0.001674677 -0.001880266 14 1 -0.000289249 -0.000118852 -0.000302561 15 1 -0.000085227 -0.000483630 -0.000181170 16 6 -0.003024719 0.001860095 -0.002882930 17 1 -0.000476343 -0.000044458 -0.000469875 18 1 -0.000385191 0.000512113 -0.000327805 19 6 0.001391965 -0.000439148 0.001228061 20 1 0.000097924 -0.000068193 0.000086479 21 1 0.000328844 -0.000034937 0.000183265 22 6 0.000431688 -0.003318281 -0.000123681 23 1 0.000242470 -0.000435614 -0.000039347 24 1 -0.000145213 -0.000422737 -0.000095848 25 6 -0.001552782 -0.001671623 -0.000036389 26 1 -0.000132119 -0.000044660 -0.000091067 27 1 -0.000259047 -0.000193707 0.000079569 28 6 -0.001710108 -0.000435970 -0.001283691 29 1 -0.000187181 -0.000050586 -0.000162167 30 1 -0.000198441 -0.000056136 -0.000184863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062151 RMS 0.001133176 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.003350163 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.66282 # 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 0.725253 -1.010140 -0.810015 2 6 0 -0.845723 -0.751494 -0.949257 3 6 0 -0.498536 0.689298 -0.573247 4 6 0 0.826082 0.519124 -0.726950 5 1 0 1.144962 -1.490387 -1.704803 6 1 0 -1.088665 -0.833056 -2.033356 7 6 0 -1.997210 -1.374045 -0.175539 8 1 0 -2.777505 -1.685699 -0.900011 9 1 0 -1.674608 -2.299495 0.335249 10 6 0 -2.634695 -0.413101 0.849197 11 1 0 -3.643905 -0.784786 1.109799 12 1 0 -2.040772 -0.443721 1.783585 13 6 0 -2.744884 1.047341 0.377360 14 1 0 -3.261888 1.645071 1.150985 15 1 0 -3.377728 1.096042 -0.529239 16 6 0 -1.373995 1.677026 0.073922 17 1 0 -1.492163 2.591458 -0.539479 18 1 0 -0.892546 2.009187 1.020950 19 6 0 2.057309 1.295107 -0.536786 20 1 0 2.560925 1.489052 -1.504604 21 1 0 1.832465 2.290281 -0.104791 22 6 0 2.976388 0.481884 0.400003 23 1 0 3.535896 1.168439 1.060717 24 1 0 3.730711 -0.058445 -0.200902 25 6 0 2.185826 -0.524946 1.258890 26 1 0 1.494446 0.039882 1.915599 27 1 0 2.887094 -1.055218 1.929152 28 6 0 1.362964 -1.574781 0.466542 29 1 0 2.020361 -2.421733 0.197982 30 1 0 0.581183 -1.986439 1.131485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598202 0.000000 3 C 2.107560 1.528988 0.000000 4 C 1.534834 2.111592 1.344320 0.000000 5 H 1.098835 2.253805 2.955086 2.257436 0.000000 6 H 2.195044 1.113976 2.190373 2.683532 2.351408 7 C 2.819006 1.520570 2.581004 3.443708 3.496488 8 H 3.568444 2.146380 3.307731 4.228124 4.008938 9 H 2.955233 2.175618 3.337873 3.914886 3.573016 10 C 3.794561 2.559174 2.793172 3.915387 4.687138 11 H 4.777658 3.474284 3.859911 5.005458 5.599385 12 H 3.833860 2.998548 3.035931 3.930484 4.838725 13 C 4.205346 2.933008 2.465346 3.774958 5.089830 14 H 5.176192 3.999050 3.394495 4.637445 6.116122 15 H 4.620529 3.162413 2.908114 4.247816 5.341001 16 C 3.522648 2.687690 1.469987 2.611986 4.420578 17 H 4.238116 3.429451 2.146310 3.115120 4.997386 18 H 3.884076 3.391942 2.106849 2.868645 4.881412 19 C 2.676413 3.575794 2.626914 1.467730 3.155252 20 H 3.177751 4.115058 3.296563 2.134288 3.304858 21 H 3.551906 4.139832 2.866384 2.129996 4.162469 22 C 2.959373 4.236774 3.614600 2.428009 3.416751 23 H 4.018153 5.188903 4.379047 3.310658 4.520401 24 H 3.210844 4.688720 4.310950 3.007854 3.316365 25 C 2.578576 3.757329 3.469425 2.623461 3.286176 26 H 3.020460 3.782865 3.253931 2.767571 3.946033 27 H 3.489789 4.723495 4.557173 3.712304 4.053397 28 C 1.534632 2.749652 3.110048 2.469232 2.183893 29 H 2.164708 3.510027 4.076537 3.306122 2.292231 30 H 2.177920 2.809027 3.351338 3.129153 2.934015 6 7 8 9 10 6 H 0.000000 7 C 2.137664 0.000000 8 H 2.205369 1.109436 0.000000 9 H 2.846763 1.105185 1.766068 0.000000 10 C 3.297830 1.542687 2.167862 2.178162 0.000000 11 H 4.051050 2.170466 2.366776 2.602384 1.106602 12 H 3.953116 2.169232 3.047453 2.382362 1.107593 13 C 3.477140 2.593804 3.016993 3.514054 1.538721 14 H 4.583016 3.531874 3.941476 4.329490 2.172676 15 H 3.350164 2.851712 2.869812 3.895848 2.174787 16 C 3.289764 3.124046 3.771777 3.996421 2.561064 17 H 3.757895 4.014068 4.480642 4.971907 3.501596 18 H 4.176792 3.754747 4.571142 4.432443 2.988656 19 C 4.082395 4.867648 5.691446 5.254409 5.182067 20 H 4.357898 5.544397 6.240466 5.973097 6.012739 21 H 4.691225 5.300821 6.139431 5.793033 5.307908 22 C 4.916804 5.339701 6.284564 5.419597 5.699739 23 H 5.913191 6.213519 7.200666 6.300969 6.373554 24 H 5.213856 5.877119 6.744893 5.875988 6.461183 25 C 4.653612 4.502926 5.535599 4.347998 4.839191 26 H 4.798825 4.308563 5.399524 4.244184 4.288614 27 H 5.617604 5.328021 6.363125 4.989777 5.662929 28 C 3.579124 3.426855 4.361566 3.125587 4.180574 29 H 4.143526 4.168699 4.976631 3.699538 5.111578 30 H 3.759640 2.954903 3.936776 2.412590 3.591232 11 12 13 14 15 11 H 0.000000 12 H 1.772103 0.000000 13 C 2.168270 2.167143 0.000000 14 H 2.460048 2.500872 1.105925 0.000000 15 H 2.508946 3.083420 1.106700 1.771441 0.000000 16 C 3.505146 2.804480 1.538803 2.173758 2.171702 17 H 4.330027 3.861335 2.189566 2.623975 2.406601 18 H 3.922264 2.813680 2.184150 2.400682 3.068069 19 C 6.288167 5.020150 4.894702 5.591503 5.438686 20 H 7.106712 5.976906 5.646991 6.401691 6.031035 21 H 6.397022 5.103204 4.767546 5.286369 5.362133 22 C 6.777651 5.286108 5.749192 6.390076 6.451005 23 H 7.440903 5.849856 6.319006 6.815071 7.094462 24 H 7.525322 6.115279 6.594731 7.322978 7.209060 25 C 5.837423 4.259816 5.249865 5.864998 6.064498 26 H 5.266123 3.570584 4.620938 5.077793 5.552548 27 H 6.587748 4.967794 6.208703 6.760702 7.065380 28 C 5.109463 3.820905 4.874207 5.676722 5.531640 29 H 5.966148 4.787429 5.896967 6.734187 6.484054 30 H 4.392700 3.111248 4.564564 5.287480 5.285136 16 17 18 19 20 16 C 0.000000 17 H 1.107434 0.000000 18 H 1.113097 1.770174 0.000000 19 C 3.506091 3.778794 3.411465 0.000000 20 H 4.243898 4.309789 4.309921 1.108113 0.000000 21 H 3.269466 3.366424 2.961754 1.107947 1.769773 22 C 4.523332 5.029998 4.205578 1.543895 2.194202 23 H 5.033831 5.465069 4.507720 2.180431 2.763012 24 H 5.398649 5.866433 5.209850 2.178347 2.337260 25 C 4.350305 5.145260 3.994348 2.559992 3.440027 26 H 3.781530 4.632254 3.221225 2.811866 3.864616 27 H 5.391096 6.210497 4.949858 3.506197 4.286067 28 C 4.268413 5.149891 4.270775 3.118499 3.835049 29 H 5.323239 6.165530 5.366131 3.788951 4.299447 30 H 4.285106 5.296038 4.260179 3.966184 4.790342 21 22 23 24 25 21 H 0.000000 22 C 2.198563 0.000000 23 H 2.349174 1.104966 0.000000 24 H 3.021438 1.105462 1.770559 0.000000 25 C 3.148014 1.541552 2.174744 2.176072 0.000000 26 H 3.043111 2.165306 2.484346 3.080605 1.108288 27 H 4.054816 2.170012 2.473817 2.498475 1.105539 28 C 3.935169 2.614849 3.549638 2.889807 1.551474 29 H 4.725469 3.063624 3.991302 2.944408 2.179612 30 H 4.624329 3.516346 4.323030 3.925805 2.174183 26 27 28 29 30 26 H 0.000000 27 H 1.771693 0.000000 28 C 2.173520 2.175349 0.000000 29 H 3.047351 2.369713 1.105271 0.000000 30 H 2.356875 2.611641 1.105800 1.769786 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7046264 0.7133177 0.6180092 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7737152751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000014 -0.000327 -0.000057 Rot= 1.000000 0.000111 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223607710786E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.11D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.42D-06 Max=8.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.05D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=2.99D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281867 0.001996705 -0.000820427 2 6 0.000104859 0.001748576 -0.000066393 3 6 -0.000339192 0.002113974 -0.000008415 4 6 -0.000217602 0.001963608 0.001092176 5 1 0.000010984 0.000287566 -0.000113363 6 1 -0.000168454 0.000167783 0.000050643 7 6 0.003879733 -0.000915302 0.003205261 8 1 0.000355590 -0.000530972 0.000501790 9 1 0.000725905 0.000196603 0.000437675 10 6 0.002442689 -0.000225651 0.001625172 11 1 0.000308759 -0.000164566 0.000285807 12 1 0.000274837 0.000288477 0.000084412 13 6 -0.001353109 -0.001604410 -0.001827284 14 1 -0.000278559 -0.000110574 -0.000296719 15 1 -0.000081079 -0.000469101 -0.000173114 16 6 -0.002925681 0.001709676 -0.002845506 17 1 -0.000455153 -0.000054602 -0.000459362 18 1 -0.000374614 0.000485736 -0.000324939 19 6 0.001287489 -0.000370364 0.001288375 20 1 0.000090758 -0.000046515 0.000095599 21 1 0.000304869 -0.000036843 0.000196079 22 6 0.000397487 -0.003177597 -0.000101051 23 1 0.000231727 -0.000422177 -0.000035374 24 1 -0.000143475 -0.000399421 -0.000095946 25 6 -0.001447689 -0.001658066 -0.000053676 26 1 -0.000120462 -0.000051962 -0.000082508 27 1 -0.000242161 -0.000193660 0.000068420 28 6 -0.001614887 -0.000423889 -0.001284842 29 1 -0.000180317 -0.000051266 -0.000158956 30 1 -0.000191385 -0.000051767 -0.000183537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879733 RMS 0.001089124 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.003409961 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.83820 # 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 0.724682 -1.005791 -0.811833 2 6 0 -0.845445 -0.747734 -0.949389 3 6 0 -0.499265 0.693813 -0.573322 4 6 0 0.825598 0.523389 -0.724590 5 1 0 1.145308 -1.482928 -1.707855 6 1 0 -1.093026 -0.828869 -2.032168 7 6 0 -1.988781 -1.375891 -0.168498 8 1 0 -2.769019 -1.699493 -0.887559 9 1 0 -1.655690 -2.295091 0.347035 10 6 0 -2.629372 -0.413509 0.852790 11 1 0 -3.636069 -0.789073 1.117369 12 1 0 -2.033407 -0.436145 1.786114 13 6 0 -2.747840 1.043862 0.373365 14 1 0 -3.269194 1.642419 1.143366 15 1 0 -3.380105 1.083869 -0.534071 16 6 0 -1.380385 1.680651 0.067643 17 1 0 -1.504013 2.590328 -0.551749 18 1 0 -0.902046 2.021879 1.012851 19 6 0 2.060047 1.294356 -0.533870 20 1 0 2.563234 1.488102 -1.501986 21 1 0 1.840171 2.289454 -0.099386 22 6 0 2.977223 0.474981 0.399800 23 1 0 3.542011 1.157623 1.059980 24 1 0 3.727098 -0.068820 -0.203546 25 6 0 2.182724 -0.528615 1.258749 26 1 0 1.491368 0.038435 1.913558 27 1 0 2.880977 -1.060378 1.930872 28 6 0 1.359486 -1.575717 0.463696 29 1 0 2.015715 -2.423119 0.193811 30 1 0 0.576228 -1.987783 1.126676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597126 0.000000 3 C 2.107981 1.529485 0.000000 4 C 1.534987 2.111557 1.344317 0.000000 5 H 1.098837 2.253637 2.954655 2.257063 0.000000 6 H 2.196492 1.113682 2.190741 2.686909 2.354381 7 C 2.813135 1.520391 2.581901 3.440527 3.493363 8 H 3.562709 2.147045 3.313373 4.229543 4.005214 9 H 2.944731 2.175208 3.334355 3.904997 3.567601 10 C 3.790969 2.557724 2.792367 3.911870 4.684952 11 H 4.773357 3.472863 3.859653 5.002184 5.596865 12 H 3.831563 2.998553 3.032710 3.924060 4.838161 13 C 4.202877 2.928924 2.464719 3.774368 5.086526 14 H 5.175603 3.995875 3.394021 4.637759 6.114334 15 H 4.614445 3.154641 2.907392 4.247161 5.333440 16 C 3.524451 2.686553 1.470054 2.614049 4.420379 17 H 4.238725 3.425563 2.146335 3.119166 4.994687 18 H 3.891337 3.394753 2.107590 2.872095 4.886469 19 C 2.674162 3.575566 2.629122 1.467865 3.150920 20 H 3.174286 4.113808 3.297304 2.134103 3.298472 21 H 3.551132 4.142408 2.871175 2.130546 4.159433 22 C 2.955450 4.234163 3.616742 2.428186 3.410503 23 H 4.015145 5.188228 4.383457 3.311471 4.514156 24 H 3.203503 4.682452 4.310509 3.006809 3.305796 25 C 2.576994 3.754157 3.470429 2.623383 3.284461 26 H 3.017611 3.778257 3.252185 2.763739 3.943214 27 H 3.489272 4.720156 4.557873 3.712732 4.053570 28 C 1.534525 2.746650 3.111451 2.470487 2.184060 29 H 2.164926 3.507144 4.077852 3.307831 2.293011 30 H 2.178110 2.805160 3.352258 3.129753 2.934842 6 7 8 9 10 6 H 0.000000 7 C 2.138895 0.000000 8 H 2.208408 1.109297 0.000000 9 H 2.850790 1.105284 1.765917 0.000000 10 C 3.294824 1.542584 2.168426 2.178118 0.000000 11 H 4.048238 2.170569 2.366512 2.604497 1.106566 12 H 3.951939 2.169245 3.047245 2.381029 1.107602 13 C 3.468734 2.593258 3.019333 3.513131 1.538770 14 H 4.574603 3.531380 3.942488 4.329148 2.172705 15 H 3.336704 2.849535 2.871495 3.894525 2.174655 16 C 3.284733 3.125437 3.777047 3.995045 2.561627 17 H 3.748527 4.014072 4.485038 4.969722 3.501743 18 H 4.175569 3.757848 4.576654 4.432553 2.990049 19 C 4.085933 4.863817 5.692811 5.240881 5.179796 20 H 4.360927 5.540892 6.242692 5.960768 6.010346 21 H 4.697151 5.300981 6.146344 5.782594 5.309375 22 C 4.917461 5.330092 6.277334 5.398145 5.694605 23 H 5.915327 6.206247 7.196187 6.280575 6.371605 24 H 5.211058 5.863526 6.732496 5.850969 6.452858 25 C 4.653045 4.489584 5.522441 4.322625 4.830561 26 H 4.795838 4.294963 5.386794 4.219397 4.279016 27 H 5.617115 5.312386 6.346217 4.961291 5.651960 28 C 3.577979 3.413281 4.345775 3.101999 4.172902 29 H 4.142569 4.154989 4.958495 3.676831 5.103883 30 H 3.756033 2.937883 3.915473 2.384059 3.581791 11 12 13 14 15 11 H 0.000000 12 H 1.772091 0.000000 13 C 2.168442 2.167186 0.000000 14 H 2.459151 2.502144 1.105886 0.000000 15 H 2.510116 3.083391 1.106707 1.771461 0.000000 16 C 3.505648 2.803642 1.539123 2.173992 2.171886 17 H 4.330354 3.860751 2.189634 2.624464 2.406129 18 H 3.922660 2.814213 2.184586 2.400919 3.068161 19 C 6.285937 5.013314 4.899142 5.597774 5.444223 20 H 7.104780 5.970212 5.649938 6.406162 6.035193 21 H 6.398986 5.097901 4.777534 5.297989 5.375283 22 C 6.771143 5.278108 5.753318 6.397932 6.454339 23 H 7.437590 5.844026 6.328238 6.828945 7.103670 24 H 7.515305 6.105497 6.595128 7.327388 7.207654 25 C 5.826335 4.249991 5.250433 5.869421 6.062951 26 H 5.254455 3.558862 4.621034 5.082214 5.551132 27 H 6.573225 4.955985 6.207837 6.763866 7.062216 28 C 5.099183 3.815643 4.872420 5.678294 5.525637 29 H 5.955311 4.783187 5.894374 6.735021 6.476392 30 H 4.379548 3.106869 4.561554 5.288281 5.276903 16 17 18 19 20 16 C 0.000000 17 H 1.107448 0.000000 18 H 1.112953 1.770162 0.000000 19 C 3.513917 3.792411 3.419887 0.000000 20 H 4.248875 4.319763 4.314799 1.108144 0.000000 21 H 3.281847 3.388026 2.971265 1.107855 1.769823 22 C 4.533511 5.045951 4.221073 1.544127 2.194218 23 H 5.048591 5.487501 4.527560 2.180658 2.762406 24 H 5.405606 5.878506 5.222989 2.178629 2.337634 25 C 4.358364 5.157299 4.010149 2.559640 3.439999 26 H 3.788303 4.643512 3.236318 2.809028 3.862172 27 H 5.398525 6.222476 4.965314 3.506231 4.287217 28 C 4.274071 5.156228 4.284717 3.118212 3.834045 29 H 5.328259 6.170817 5.379792 3.788285 4.298041 30 H 4.290372 5.301284 4.275002 3.966304 4.789555 21 22 23 24 25 21 H 0.000000 22 C 2.198725 0.000000 23 H 2.349773 1.104908 0.000000 24 H 3.022053 1.105467 1.770570 0.000000 25 C 3.146965 1.541502 2.174987 2.175962 0.000000 26 H 3.039851 2.165595 2.487230 3.080929 1.108284 27 H 4.052975 2.170431 2.472842 2.500969 1.105477 28 C 3.935438 2.612761 3.548255 2.884708 1.551210 29 H 4.724947 3.060378 3.987673 2.937592 2.179709 30 H 4.625531 3.515442 4.323643 3.921720 2.174268 26 27 28 29 30 26 H 0.000000 27 H 1.771639 0.000000 28 C 2.173702 2.175572 0.000000 29 H 3.048232 2.371312 1.105244 0.000000 30 H 2.358437 2.611260 1.105818 1.769710 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7049757 0.7140077 0.6182886 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8377027535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000012 -0.000322 -0.000054 Rot= 1.000000 0.000108 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217499290168E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.75D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.41D-06 Max=8.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227595 0.001915577 -0.000815329 2 6 0.000108829 0.001616408 -0.000047747 3 6 -0.000333798 0.001975682 -0.000047670 4 6 -0.000206586 0.001880105 0.001035687 5 1 0.000013661 0.000278438 -0.000111768 6 1 -0.000161774 0.000147889 0.000051915 7 6 0.003702384 -0.000795834 0.003114939 8 1 0.000342709 -0.000491953 0.000485697 9 1 0.000685543 0.000196455 0.000418102 10 6 0.002351208 -0.000137422 0.001615337 11 1 0.000300124 -0.000150135 0.000284288 12 1 0.000265459 0.000287591 0.000080819 13 6 -0.001312357 -0.001534001 -0.001774072 14 1 -0.000267490 -0.000103080 -0.000290270 15 1 -0.000076597 -0.000454069 -0.000165010 16 6 -0.002823129 0.001575299 -0.002804881 17 1 -0.000434403 -0.000063106 -0.000448351 18 1 -0.000363345 0.000460807 -0.000321782 19 6 0.001180113 -0.000305366 0.001343520 20 1 0.000083106 -0.000025740 0.000104086 21 1 0.000280643 -0.000038708 0.000207916 22 6 0.000362633 -0.003034658 -0.000081620 23 1 0.000220591 -0.000408053 -0.000031681 24 1 -0.000141337 -0.000375808 -0.000096063 25 6 -0.001342461 -0.001644216 -0.000071314 26 1 -0.000109183 -0.000059164 -0.000074285 27 1 -0.000225080 -0.000193131 0.000057589 28 6 -0.001516646 -0.000418878 -0.001280265 29 1 -0.000172349 -0.000051495 -0.000156567 30 1 -0.000182877 -0.000049435 -0.000181220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702384 RMS 0.001046010 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003484766 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01359 # 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 0.724199 -1.001452 -0.813704 2 6 0 -0.845153 -0.744110 -0.949487 3 6 0 -0.500013 0.698207 -0.573489 4 6 0 0.825116 0.527635 -0.722255 5 1 0 1.145728 -1.475419 -1.710983 6 1 0 -1.097388 -0.825031 -2.030900 7 6 0 -1.980403 -1.377554 -0.161376 8 1 0 -2.760507 -1.712837 -0.875003 9 1 0 -1.637063 -2.290480 0.358774 10 6 0 -2.624033 -0.413737 0.856499 11 1 0 -3.628148 -0.793152 1.125202 12 1 0 -2.025978 -0.428286 1.788654 13 6 0 -2.750818 1.040401 0.369325 14 1 0 -3.276497 1.639860 1.135617 15 1 0 -3.382464 1.071605 -0.538894 16 6 0 -1.386802 1.684134 0.061198 17 1 0 -1.515797 2.588939 -0.564233 18 1 0 -0.911623 2.034443 1.004510 19 6 0 2.062648 1.293721 -0.530711 20 1 0 2.565422 1.487671 -1.499033 21 1 0 1.847533 2.288542 -0.093443 22 6 0 2.978012 0.468120 0.399631 23 1 0 3.548075 1.146752 1.059314 24 1 0 3.723397 -0.078980 -0.206303 25 6 0 2.179735 -0.532405 1.258562 26 1 0 1.488470 0.036728 1.911651 27 1 0 2.875073 -1.065731 1.932367 28 6 0 1.356091 -1.576688 0.460747 29 1 0 2.011106 -2.424565 0.189523 30 1 0 0.571320 -1.989141 1.121741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596097 0.000000 3 C 2.108374 1.529959 0.000000 4 C 1.535140 2.111579 1.344319 0.000000 5 H 1.098836 2.253507 2.954151 2.256679 0.000000 6 H 2.197924 1.113385 2.191155 2.690405 2.357312 7 C 2.807465 1.520251 2.582668 3.437334 3.490495 8 H 3.557106 2.147687 3.318716 4.230808 4.001737 9 H 2.934597 2.174840 3.330803 3.895218 3.562604 10 C 3.787565 2.556394 2.791549 3.908360 4.682972 11 H 4.769242 3.471571 3.859395 4.998914 5.594580 12 H 3.829394 2.998584 3.029402 3.917548 4.837733 13 C 4.200532 2.924946 2.464167 3.773828 5.083316 14 H 5.175128 3.992795 3.393614 4.638099 6.112624 15 H 4.608445 3.146960 2.906741 4.246558 5.325940 16 C 3.526209 2.685375 1.470127 2.616079 4.420080 17 H 4.239189 3.421608 2.146338 3.123111 4.991769 18 H 3.898522 3.397481 2.108324 2.875491 4.891393 19 C 2.671956 3.575393 2.631293 1.468013 3.146732 20 H 3.171043 4.112769 3.297996 2.133944 3.292470 21 H 3.550312 4.144918 2.875862 2.131088 4.156485 22 C 2.951525 4.231573 3.618918 2.428401 3.404306 23 H 4.012139 5.187591 4.387968 3.312371 4.507949 24 H 3.196104 4.676149 4.309994 3.005698 3.295221 25 C 2.575438 3.751033 3.471581 2.623417 3.282780 26 H 3.014878 3.773807 3.250776 2.760161 3.940500 27 H 3.488739 4.716842 4.558728 3.713241 4.053699 28 C 1.534409 2.743614 3.112863 2.471761 2.184243 29 H 2.165143 3.504209 4.079168 3.309591 2.293835 30 H 2.178267 2.801157 3.353118 3.130318 2.935673 6 7 8 9 10 6 H 0.000000 7 C 2.140120 0.000000 8 H 2.211393 1.109162 0.000000 9 H 2.854704 1.105384 1.765787 0.000000 10 C 3.291942 1.542489 2.168959 2.178073 0.000000 11 H 4.045583 2.170685 2.366314 2.606496 1.106528 12 H 3.950782 2.169287 3.047076 2.379827 1.107608 13 C 3.460455 2.592622 3.021385 3.512169 1.538809 14 H 4.566293 3.530841 3.943275 4.328834 2.172758 15 H 3.323384 2.847221 2.872788 3.893051 2.174530 16 C 3.279717 3.126632 3.781923 3.993587 2.562090 17 H 3.739167 4.013878 4.489004 4.967432 3.501818 18 H 4.174304 3.760758 4.581817 4.432628 2.991294 19 C 4.089683 4.859875 5.693923 5.227384 5.177330 20 H 4.364362 5.537451 6.244852 5.948677 6.007856 21 H 4.703258 5.300752 6.152715 5.771859 5.310330 22 C 4.918192 5.320444 6.269918 5.376845 5.689404 23 H 5.917574 6.198894 7.191456 6.260270 6.369552 24 H 5.208236 5.849928 6.719945 5.826198 6.444493 25 C 4.652498 4.476300 5.509221 4.297487 4.822026 26 H 4.793016 4.281439 5.374033 4.194793 4.269538 27 H 5.616571 5.296852 6.329284 4.933110 5.641167 28 C 3.576710 3.399836 4.330028 3.078778 4.165389 29 H 4.141440 4.141438 4.940452 3.654554 5.096352 30 H 3.752184 2.920911 3.894150 2.355819 3.572469 11 12 13 14 15 11 H 0.000000 12 H 1.772074 0.000000 13 C 2.168634 2.167240 0.000000 14 H 2.458315 2.503495 1.105845 0.000000 15 H 2.511353 3.083376 1.106712 1.771477 0.000000 16 C 3.506092 2.802671 1.539439 2.174232 2.172088 17 H 4.330676 3.860052 2.189697 2.624939 2.405699 18 H 3.922928 2.814551 2.184998 2.401149 3.068258 19 C 6.283490 5.006159 4.903437 5.603832 5.449647 20 H 7.102751 5.963282 5.652718 6.410348 6.039232 21 H 6.400392 5.091908 4.787153 5.309149 5.388156 22 C 6.764511 5.269994 5.757423 6.405743 6.457606 23 H 7.434094 5.838043 6.337464 6.842790 7.112826 24 H 7.505210 6.095669 6.595440 7.331691 7.206089 25 C 5.815263 4.240267 5.251173 5.874039 6.061498 26 H 5.242804 3.547212 4.621439 5.086962 5.549968 27 H 6.558788 4.944420 6.207217 6.767337 7.059186 28 C 5.089015 3.810584 4.870751 5.680009 5.519659 29 H 5.944593 4.779162 5.891879 6.735977 6.468724 30 H 4.366456 3.102740 4.558603 5.289191 5.268613 16 17 18 19 20 16 C 0.000000 17 H 1.107464 0.000000 18 H 1.112811 1.770154 0.000000 19 C 3.521575 3.805783 3.428099 0.000000 20 H 4.253586 4.329318 4.319320 1.108172 0.000000 21 H 3.293956 3.409380 2.980437 1.107767 1.769871 22 C 4.543658 5.061742 4.236568 1.544359 2.194229 23 H 5.063401 5.509865 4.547517 2.180888 2.761698 24 H 5.412418 5.890252 5.236033 2.178907 2.338045 25 C 4.366568 5.169365 4.026133 2.559286 3.440029 26 H 3.795433 4.655041 3.251802 2.806215 3.859771 27 H 5.406164 6.234530 4.981071 3.506252 4.288386 28 C 4.279727 5.162439 4.298659 3.117925 3.833212 29 H 5.333259 6.175954 5.393449 3.787749 4.296985 30 H 4.295572 5.306353 4.289765 3.966338 4.788853 21 22 23 24 25 21 H 0.000000 22 C 2.198873 0.000000 23 H 2.350399 1.104851 0.000000 24 H 3.022708 1.105475 1.770578 0.000000 25 C 3.145794 1.541447 2.175230 2.175849 0.000000 26 H 3.036444 2.165880 2.490101 3.081237 1.108280 27 H 4.051036 2.170847 2.471890 2.503447 1.105416 28 C 3.935561 2.610671 3.546858 2.879622 1.550943 29 H 4.724426 3.057234 3.984108 2.930937 2.179805 30 H 4.626441 3.514504 4.324210 3.917653 2.174350 26 27 28 29 30 26 H 0.000000 27 H 1.771585 0.000000 28 C 2.173881 2.175787 0.000000 29 H 3.049071 2.372840 1.105216 0.000000 30 H 2.359930 2.610953 1.105846 1.769634 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7053473 0.7146904 0.6185598 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9016647172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000010 -0.000316 -0.000051 Rot= 1.000000 0.000106 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211636316533E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.07D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=8.44D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.05D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184215 0.001831024 -0.000800951 2 6 0.000108620 0.001493580 -0.000031611 3 6 -0.000330161 0.001846915 -0.000085596 4 6 -0.000199273 0.001793145 0.000985054 5 1 0.000015212 0.000268713 -0.000109432 6 1 -0.000155175 0.000129689 0.000052771 7 6 0.003529701 -0.000687731 0.003021084 8 1 0.000329880 -0.000456046 0.000469812 9 1 0.000647597 0.000195892 0.000399297 10 6 0.002264023 -0.000054829 0.001596077 11 1 0.000291629 -0.000135955 0.000281682 12 1 0.000256360 0.000285919 0.000076631 13 6 -0.001266071 -0.001463170 -0.001720442 14 1 -0.000256114 -0.000096188 -0.000283268 15 1 -0.000071916 -0.000438586 -0.000156869 16 6 -0.002717996 0.001454672 -0.002761512 17 1 -0.000414080 -0.000070258 -0.000437025 18 1 -0.000351519 0.000437245 -0.000318397 19 6 0.001071190 -0.000243996 0.001393507 20 1 0.000075119 -0.000006004 0.000111959 21 1 0.000256436 -0.000040488 0.000218694 22 6 0.000327529 -0.002890318 -0.000064736 23 1 0.000209200 -0.000393358 -0.000028247 24 1 -0.000138844 -0.000352088 -0.000096141 25 6 -0.001237682 -0.001630007 -0.000088841 26 1 -0.000098288 -0.000066249 -0.000066347 27 1 -0.000207923 -0.000192215 0.000047099 28 6 -0.001416384 -0.000419264 -0.001271278 29 1 -0.000163533 -0.000051361 -0.000154794 30 1 -0.000173320 -0.000048684 -0.000178182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529701 RMS 0.001003799 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 = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.003574666 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.18897 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723789 -0.997135 -0.815611 2 6 0 -0.844853 -0.740620 -0.949553 3 6 0 -0.500787 0.702488 -0.573753 4 6 0 0.824628 0.531849 -0.719936 5 1 0 1.146198 -1.467876 -1.714171 6 1 0 -1.101750 -0.821531 -2.029559 7 6 0 -1.972082 -1.379041 -0.154182 8 1 0 -2.751979 -1.725762 -0.862342 9 1 0 -1.618706 -2.285663 0.370473 10 6 0 -2.618673 -0.413784 0.860309 11 1 0 -3.620142 -0.797008 1.133282 12 1 0 -2.018482 -0.420149 1.791188 13 6 0 -2.753805 1.036967 0.365244 14 1 0 -3.283784 1.637389 1.127748 15 1 0 -3.384794 1.059267 -0.543700 16 6 0 -1.393237 1.687488 0.054587 17 1 0 -1.527511 2.587306 -0.576926 18 1 0 -0.921261 2.046890 0.995920 19 6 0 2.065096 1.293202 -0.527303 20 1 0 2.567468 1.487773 -1.495740 21 1 0 1.854517 2.287541 -0.086953 22 6 0 2.978750 0.461316 0.399494 23 1 0 3.554072 1.135849 1.058719 24 1 0 3.719614 -0.088894 -0.209180 25 6 0 2.176872 -0.536322 1.258326 26 1 0 1.485762 0.034744 1.909883 27 1 0 2.869406 -1.071278 1.933626 28 6 0 1.352795 -1.577706 0.457699 29 1 0 2.006564 -2.426066 0.185097 30 1 0 0.566495 -1.990552 1.116690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595112 0.000000 3 C 2.108744 1.530414 0.000000 4 C 1.535290 2.111651 1.344326 0.000000 5 H 1.098834 2.253404 2.953573 2.256283 0.000000 6 H 2.199341 1.113084 2.191611 2.694009 2.360192 7 C 2.801975 1.520145 2.583314 3.434118 3.487855 8 H 3.551626 2.148311 3.323785 4.231927 3.998488 9 H 2.924788 2.174506 3.327214 3.885518 3.557979 10 C 3.784318 2.555163 2.790706 3.904833 4.681166 11 H 4.765288 3.470390 3.859123 4.995624 5.592500 12 H 3.827319 2.998628 3.025997 3.910923 4.837404 13 C 4.198292 2.921062 2.463673 3.773320 5.080181 14 H 5.174747 3.989798 3.393261 4.638449 6.110967 15 H 4.602520 3.139364 2.906147 4.245994 5.318491 16 C 3.527924 2.684162 1.470205 2.618074 4.419679 17 H 4.239521 3.417596 2.146325 3.126965 4.988642 18 H 3.905628 3.400135 2.109050 2.878826 4.896179 19 C 2.669807 3.575267 2.633412 1.468171 3.142703 20 H 3.168042 4.111932 3.298624 2.133811 3.286880 21 H 3.549449 4.147341 2.880421 2.131618 4.153639 22 C 2.947610 4.229009 3.621125 2.428650 3.398177 23 H 4.009144 5.186988 4.392568 3.313352 4.501796 24 H 3.188672 4.669825 4.309406 3.004520 3.284671 25 C 2.573910 3.747972 3.472898 2.623562 3.281131 26 H 3.012258 3.769527 3.249725 2.756839 3.937886 27 H 3.488190 4.713574 4.559758 3.713829 4.053784 28 C 1.534284 2.740571 3.114313 2.473057 2.184437 29 H 2.165357 3.501248 4.080504 3.311393 2.294684 30 H 2.178395 2.797069 3.353975 3.130868 2.936498 6 7 8 9 10 6 H 0.000000 7 C 2.141339 0.000000 8 H 2.214336 1.109030 0.000000 9 H 2.858510 1.105486 1.765681 0.000000 10 C 3.289171 1.542398 2.169466 2.178028 0.000000 11 H 4.043075 2.170812 2.366179 2.608393 1.106487 12 H 3.949634 2.169352 3.046944 2.378738 1.107613 13 C 3.452300 2.591908 3.023183 3.511174 1.538839 14 H 4.558086 3.530263 3.943863 4.328543 2.172833 15 H 3.310206 2.844790 2.873738 3.891444 2.174411 16 C 3.274722 3.127658 3.786451 3.992061 2.562464 17 H 3.729823 4.013510 4.492587 4.965049 3.501831 18 H 4.173001 3.763504 4.586673 4.432678 2.992410 19 C 4.093627 4.855812 5.694788 5.213893 5.174646 20 H 4.368181 5.534068 6.246960 5.936802 6.005243 21 H 4.709519 5.300114 6.158542 5.760792 5.310734 22 C 4.918991 5.310763 6.262331 5.355683 5.684126 23 H 5.919923 6.191460 7.186486 6.240038 6.367379 24 H 5.205391 5.836344 6.707271 5.801677 6.436089 25 C 4.651977 4.463089 5.495960 4.272574 4.813594 26 H 4.790369 4.268001 5.361256 4.170348 4.260185 27 H 5.615985 5.281445 6.312350 4.905235 5.630570 28 C 3.575338 3.386542 4.314348 3.055917 4.158048 29 H 4.140151 4.128074 4.922529 3.632721 5.089009 30 H 3.748137 2.904037 3.872848 2.327882 3.563316 11 12 13 14 15 11 H 0.000000 12 H 1.772055 0.000000 13 C 2.168844 2.167303 0.000000 14 H 2.457530 2.504916 1.105802 0.000000 15 H 2.512651 3.083372 1.106717 1.771487 0.000000 16 C 3.506481 2.801579 1.539750 2.174478 2.172305 17 H 4.330993 3.859249 2.189757 2.625405 2.405308 18 H 3.923083 2.814716 2.185387 2.401372 3.068359 19 C 6.280800 4.998658 4.907557 5.609651 5.454934 20 H 7.100598 5.956089 5.655301 6.414220 6.043130 21 H 6.401196 5.085186 4.796359 5.319806 5.400709 22 C 6.757750 5.261760 5.761487 6.413488 6.460793 23 H 7.430400 5.831895 6.346654 6.856573 7.121902 24 H 7.495041 6.085799 6.595657 7.335872 7.204360 25 C 5.804219 4.230653 5.252086 5.878846 6.060143 26 H 5.231173 3.535639 4.622153 5.092031 5.549058 27 H 6.544463 4.933123 6.206853 6.771120 7.056301 28 C 5.078976 3.805737 4.869212 5.681872 5.513726 29 H 5.934029 4.775377 5.889496 6.737064 6.461071 30 H 4.353475 3.098906 4.555758 5.290248 5.260321 16 17 18 19 20 16 C 0.000000 17 H 1.107480 0.000000 18 H 1.112672 1.770151 0.000000 19 C 3.529041 3.818900 3.436071 0.000000 20 H 4.258002 4.338438 4.323449 1.108198 0.000000 21 H 3.305753 3.430459 2.989226 1.107684 1.769918 22 C 4.553760 5.077363 4.252041 1.544588 2.194238 23 H 5.078234 5.532139 4.567554 2.181119 2.760888 24 H 5.419073 5.901661 5.248958 2.179179 2.338495 25 C 4.374928 5.181472 4.042310 2.558930 3.440117 26 H 3.802936 4.666863 3.267694 2.803431 3.857415 27 H 5.414028 6.246678 4.997141 3.506259 4.289576 28 C 4.285403 5.168553 4.312622 3.117646 3.832560 29 H 5.338259 6.180960 5.407118 3.787333 4.296273 30 H 4.300766 5.311306 4.304526 3.966303 4.788259 21 22 23 24 25 21 H 0.000000 22 C 2.199007 0.000000 23 H 2.351053 1.104794 0.000000 24 H 3.023404 1.105484 1.770584 0.000000 25 C 3.144502 1.541389 2.175472 2.175734 0.000000 26 H 3.032892 2.166160 2.492954 3.081527 1.108275 27 H 4.049001 2.171258 2.470959 2.505903 1.105356 28 C 3.935544 2.608587 3.545452 2.874565 1.550674 29 H 4.723899 3.054191 3.980607 2.924443 2.179899 30 H 4.627077 3.513545 4.324738 3.913617 2.174433 26 27 28 29 30 26 H 0.000000 27 H 1.771530 0.000000 28 C 2.174055 2.175992 0.000000 29 H 3.049870 2.374300 1.105188 0.000000 30 H 2.361362 2.610718 1.105884 1.769559 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057327 0.7153682 0.6188228 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9655447546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000009 -0.000310 -0.000049 Rot= 1.000000 0.000104 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206012826736E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.03D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.05D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.39D-06 Max=8.38D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.06D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149305 0.001744313 -0.000779787 2 6 0.000105243 0.001378499 -0.000017654 3 6 -0.000328001 0.001725924 -0.000121583 4 6 -0.000195090 0.001703964 0.000939641 5 1 0.000015927 0.000258624 -0.000106574 6 1 -0.000148662 0.000112956 0.000053269 7 6 0.003361479 -0.000589781 0.002924856 8 1 0.000317136 -0.000422893 0.000454170 9 1 0.000611778 0.000194957 0.000381256 10 6 0.002179963 0.000022650 0.001568959 11 1 0.000283173 -0.000122047 0.000278076 12 1 0.000247412 0.000283542 0.000072010 13 6 -0.001215663 -0.001391781 -0.001666296 14 1 -0.000244504 -0.000089755 -0.000275760 15 1 -0.000067161 -0.000422675 -0.000148689 16 6 -0.002611171 0.001345803 -0.002715773 17 1 -0.000394182 -0.000076286 -0.000425513 18 1 -0.000339265 0.000414956 -0.000314826 19 6 0.000961953 -0.000186129 0.001438376 20 1 0.000066937 0.000012600 0.000119244 21 1 0.000232471 -0.000042157 0.000228368 22 6 0.000292581 -0.002745342 -0.000049846 23 1 0.000197664 -0.000378200 -0.000025033 24 1 -0.000136022 -0.000328411 -0.000096122 25 6 -0.001133924 -0.001615379 -0.000105997 26 1 -0.000087792 -0.000073193 -0.000058680 27 1 -0.000190805 -0.000190980 0.000036964 28 6 -0.001315031 -0.000423698 -0.001258957 29 1 -0.000154096 -0.000050941 -0.000153469 30 1 -0.000163042 -0.000049140 -0.000174629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361479 RMS 0.000962515 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003679346 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36436 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723442 -0.992851 -0.817541 2 6 0 -0.844554 -0.737259 -0.949590 3 6 0 -0.501590 0.706657 -0.574117 4 6 0 0.824127 0.536021 -0.717626 5 1 0 1.146703 -1.460313 -1.717410 6 1 0 -1.106109 -0.818361 -2.028149 7 6 0 -1.963818 -1.380360 -0.146920 8 1 0 -2.743443 -1.738294 -0.849578 9 1 0 -1.600604 -2.280642 0.382138 10 6 0 -2.613289 -0.413645 0.864206 11 1 0 -3.612049 -0.800627 1.141594 12 1 0 -2.010919 -0.411739 1.793702 13 6 0 -2.756791 1.033564 0.361122 14 1 0 -3.291038 1.635003 1.119773 15 1 0 -3.387091 1.046875 -0.548481 16 6 0 -1.399681 1.690726 0.047807 17 1 0 -1.539147 2.585440 -0.589831 18 1 0 -0.930942 2.059235 0.987074 19 6 0 2.067376 1.292802 -0.523642 20 1 0 2.569354 1.488420 -1.492099 21 1 0 1.861093 2.286451 -0.079908 22 6 0 2.979432 0.454581 0.399387 23 1 0 3.559986 1.124933 1.058196 24 1 0 3.715755 -0.098532 -0.212178 25 6 0 2.174143 -0.540370 1.258037 26 1 0 1.483251 0.032466 1.908260 27 1 0 2.864000 -1.077019 1.934638 28 6 0 1.349611 -1.578784 0.454553 29 1 0 2.002116 -2.427618 0.180513 30 1 0 0.561782 -1.992050 1.111532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594169 0.000000 3 C 2.109096 1.530849 0.000000 4 C 1.535438 2.111763 1.344335 0.000000 5 H 1.098833 2.253321 2.952922 2.255875 0.000000 6 H 2.200744 1.112780 2.192107 2.697709 2.363012 7 C 2.796652 1.520069 2.583844 3.430868 3.485422 8 H 3.546266 2.148919 3.328599 4.232904 3.995452 9 H 2.915274 2.174199 3.323584 3.875873 3.553693 10 C 3.781207 2.554018 2.789825 3.901267 4.679508 11 H 4.761475 3.469308 3.858824 4.992293 5.590600 12 H 3.825312 2.998670 3.022490 3.904164 4.837146 13 C 4.196145 2.917265 2.463224 3.772827 5.077104 14 H 5.174442 3.986875 3.392950 4.638790 6.109347 15 H 4.596668 3.131855 2.905602 4.245461 5.311089 16 C 3.529599 2.682924 1.470289 2.620030 4.419175 17 H 4.239732 3.413534 2.146299 3.130737 4.985312 18 H 3.912653 3.402721 2.109770 2.882092 4.900823 19 C 2.667723 3.575180 2.635469 1.468338 3.138848 20 H 3.165300 4.111293 3.299173 2.133703 3.281727 21 H 3.548545 4.149661 2.884832 2.132132 4.150904 22 C 2.943716 4.226474 3.623363 2.428928 3.392130 23 H 4.006168 5.186418 4.397249 3.314406 4.495711 24 H 3.181228 4.663493 4.308750 3.003273 3.274172 25 C 2.572412 3.744985 3.474394 2.623815 3.279514 26 H 3.009747 3.765429 3.249049 2.753778 3.935370 27 H 3.487630 4.710369 4.560981 3.714497 4.053822 28 C 1.534154 2.737542 3.115822 2.474376 2.184634 29 H 2.165566 3.498281 4.081873 3.313226 2.295544 30 H 2.178498 2.792938 3.354875 3.131419 2.937309 6 7 8 9 10 6 H 0.000000 7 C 2.142552 0.000000 8 H 2.217243 1.108900 0.000000 9 H 2.862215 1.105593 1.765601 0.000000 10 C 3.286503 1.542312 2.169952 2.177981 0.000000 11 H 4.040707 2.170950 2.366107 2.610198 1.106445 12 H 3.948489 2.169437 3.046845 2.377744 1.107617 13 C 3.444270 2.591128 3.024760 3.510153 1.538864 14 H 4.549980 3.529651 3.944279 4.328273 2.172928 15 H 3.297181 2.842257 2.874389 3.889725 2.174298 16 C 3.269755 3.128537 3.790670 3.990478 2.562758 17 H 3.720503 4.012990 4.495829 4.962586 3.501788 18 H 4.171668 3.766111 4.591261 4.432711 2.993413 19 C 4.097751 4.851622 5.695415 5.200386 5.171722 20 H 4.372370 5.530737 6.249026 5.925128 6.002484 21 H 4.715908 5.299050 6.163823 5.749362 5.310552 22 C 4.919854 5.301055 6.254591 5.334648 5.678767 23 H 5.922361 6.183948 7.181287 6.219862 6.365075 24 H 5.202526 5.822791 6.694500 5.777412 6.427651 25 C 4.651490 4.449968 5.482674 4.247877 4.805275 26 H 4.787902 4.254659 5.348476 4.146043 4.250965 27 H 5.615368 5.266187 6.295439 4.877668 5.620195 28 C 3.573879 3.373418 4.298754 3.033416 4.150896 29 H 4.138715 4.114923 4.904750 3.611349 5.081878 30 H 3.743929 2.887303 3.851604 2.300263 3.554379 11 12 13 14 15 11 H 0.000000 12 H 1.772032 0.000000 13 C 2.169069 2.167374 0.000000 14 H 2.456790 2.506399 1.105757 0.000000 15 H 2.514005 3.083378 1.106721 1.771493 0.000000 16 C 3.506820 2.800378 1.540057 2.174729 2.172533 17 H 4.331305 3.858352 2.189815 2.625871 2.404951 18 H 3.923140 2.814731 2.185759 2.401590 3.068463 19 C 6.277844 4.990794 4.911476 5.615203 5.460064 20 H 7.098297 5.948612 5.657662 6.417753 6.046868 21 H 6.401359 5.077708 4.805110 5.329922 5.412905 22 C 6.750855 5.253401 5.765496 6.421148 6.463890 23 H 7.426495 5.825574 6.355780 6.870262 7.130875 24 H 7.484808 6.075891 6.595769 7.339917 7.202463 25 C 5.793213 4.221164 5.253175 5.883840 6.058893 26 H 5.219570 3.524154 4.623180 5.097418 5.548408 27 H 6.530278 4.922124 6.206756 6.775217 7.053577 28 C 5.069085 3.801115 4.867816 5.683886 5.507858 29 H 5.923650 4.771854 5.887240 6.738291 6.453455 30 H 4.340652 3.095405 4.553063 5.291484 5.252076 16 17 18 19 20 16 C 0.000000 17 H 1.107495 0.000000 18 H 1.112536 1.770151 0.000000 19 C 3.536295 3.831749 3.443776 0.000000 20 H 4.262098 4.347105 4.327147 1.108222 0.000000 21 H 3.317204 3.451238 2.997589 1.107605 1.769963 22 C 4.563802 5.092805 4.267472 1.544812 2.194244 23 H 5.093064 5.554299 4.587637 2.181348 2.759978 24 H 5.425562 5.912726 5.261745 2.179444 2.338985 25 C 4.383454 5.193634 4.058685 2.558574 3.440266 26 H 3.810828 4.678999 3.284008 2.800678 3.855109 27 H 5.422133 6.258934 5.013538 3.506252 4.290783 28 C 4.291124 5.174594 4.326625 3.117380 3.832097 29 H 5.343275 6.185848 5.420814 3.787033 4.295898 30 H 4.306006 5.316197 4.319332 3.966215 4.787788 21 22 23 24 25 21 H 0.000000 22 C 2.199125 0.000000 23 H 2.351732 1.104737 0.000000 24 H 3.024138 1.105494 1.770588 0.000000 25 C 3.143090 1.541330 2.175714 2.175619 0.000000 26 H 3.029196 2.166434 2.495781 3.081800 1.108270 27 H 4.046869 2.171663 2.470048 2.508334 1.105298 28 C 3.935391 2.606518 3.544041 2.869550 1.550402 29 H 4.723362 3.051249 3.977173 2.918117 2.179990 30 H 4.627451 3.512575 4.325234 3.909624 2.174522 26 27 28 29 30 26 H 0.000000 27 H 1.771475 0.000000 28 C 2.174224 2.176188 0.000000 29 H 3.050630 2.375692 1.105160 0.000000 30 H 2.362741 2.610554 1.105931 1.769485 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7061243 0.7160428 0.6190774 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0292619090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000009 -0.000304 -0.000046 Rot= 1.000000 0.000101 -0.000018 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200622720401E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.03D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.38D-06 Max=8.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.06D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120942 0.001656493 -0.000753800 2 6 0.000099581 0.001269981 -0.000005550 3 6 -0.000327001 0.001611409 -0.000155227 4 6 -0.000193485 0.001613613 0.000898769 5 1 0.000016028 0.000248350 -0.000103360 6 1 -0.000142244 0.000097509 0.000053469 7 6 0.003197625 -0.000500937 0.002827313 8 1 0.000304510 -0.000392198 0.000438794 9 1 0.000577853 0.000193687 0.000363962 10 6 0.002098070 0.000095390 0.001535298 11 1 0.000274678 -0.000108445 0.000273552 12 1 0.000238506 0.000280537 0.000067099 13 6 -0.001162395 -0.001319811 -0.001611562 14 1 -0.000232731 -0.000083668 -0.000267787 15 1 -0.000062451 -0.000406394 -0.000140486 16 6 -0.002503459 0.001247005 -0.002667985 17 1 -0.000374720 -0.000081377 -0.000413905 18 1 -0.000326694 0.000393839 -0.000311095 19 6 0.000853526 -0.000131675 0.001478160 20 1 0.000058679 0.000030013 0.000125969 21 1 0.000208939 -0.000043705 0.000236908 22 6 0.000258177 -0.002600414 -0.000036463 23 1 0.000186076 -0.000362676 -0.000022002 24 1 -0.000132886 -0.000304913 -0.000095956 25 6 -0.001031723 -0.001600263 -0.000122670 26 1 -0.000077711 -0.000079968 -0.000051286 27 1 -0.000173845 -0.000189486 0.000027206 28 6 -0.001213426 -0.000431104 -0.001244180 29 1 -0.000144230 -0.000050298 -0.000152460 30 1 -0.000152304 -0.000050494 -0.000170727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197625 RMS 0.000922212 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003798273 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.53974 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723147 -0.988610 -0.819483 2 6 0 -0.844259 -0.734028 -0.949599 3 6 0 -0.502426 0.710716 -0.574581 4 6 0 0.823606 0.540138 -0.715316 5 1 0 1.147226 -1.452741 -1.720689 6 1 0 -1.110463 -0.815517 -2.026674 7 6 0 -1.955617 -1.381517 -0.139597 8 1 0 -2.734905 -1.750458 -0.836709 9 1 0 -1.582743 -2.275418 0.393779 10 6 0 -2.607881 -0.413316 0.868179 11 1 0 -3.603876 -0.803992 1.150119 12 1 0 -2.003293 -0.403059 1.796182 13 6 0 -2.759766 1.030204 0.356964 14 1 0 -3.298243 1.632703 1.111704 15 1 0 -3.389350 1.034450 -0.553226 16 6 0 -1.406125 1.693859 0.040858 17 1 0 -1.550698 2.583350 -0.602948 18 1 0 -0.940651 2.071488 0.977965 19 6 0 2.069472 1.292524 -0.519722 20 1 0 2.571065 1.489624 -1.488102 21 1 0 1.867230 2.285268 -0.072303 22 6 0 2.980054 0.447930 0.399310 23 1 0 3.565800 1.114026 1.057747 24 1 0 3.711827 -0.107865 -0.215300 25 6 0 2.171561 -0.544555 1.257693 26 1 0 1.480943 0.029876 1.906789 27 1 0 2.858880 -1.082959 1.935390 28 6 0 1.346552 -1.579932 0.451310 29 1 0 1.997786 -2.429217 0.175756 30 1 0 0.557209 -1.993665 1.106272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593267 0.000000 3 C 2.109435 1.531265 0.000000 4 C 1.535582 2.111910 1.344346 0.000000 5 H 1.098832 2.253251 2.952196 2.255453 0.000000 6 H 2.202135 1.112473 2.192640 2.701497 2.365765 7 C 2.791486 1.520020 2.584262 3.427578 3.483182 8 H 3.541021 2.149516 3.333174 4.233742 3.992618 9 H 2.906029 2.173914 3.319909 3.866259 3.549719 10 C 3.778216 2.552947 2.788897 3.897645 4.677978 11 H 4.757788 3.468314 3.858487 4.988901 5.588863 12 H 3.823356 2.998702 3.018876 3.897256 4.836940 13 C 4.194081 2.913553 2.462809 3.772334 5.074075 14 H 5.174199 3.984021 3.392669 4.639110 6.107750 15 H 4.590892 3.124438 2.905096 4.244952 5.303735 16 C 3.531236 2.681667 1.470377 2.621941 4.418568 17 H 4.239829 3.409431 2.146261 3.134432 4.981784 18 H 3.919598 3.405249 2.110484 2.885280 4.905319 19 C 2.665712 3.575127 2.637455 1.468510 3.135177 20 H 3.162830 4.110845 3.299631 2.133620 3.277029 21 H 3.547603 4.151864 2.889078 2.132627 4.148288 22 C 2.939853 4.223973 3.625630 2.429231 3.386178 23 H 4.003217 5.185881 4.402002 3.315528 4.489710 24 H 3.173793 4.657166 4.308026 3.001957 3.263750 25 C 2.570944 3.742086 3.476082 2.624178 3.277930 26 H 3.007346 3.761524 3.248768 2.750981 3.932952 27 H 3.487060 4.707244 4.562412 3.715243 4.053814 28 C 1.534018 2.734548 3.117410 2.475719 2.184831 29 H 2.165769 3.495326 4.083288 3.315083 2.296401 30 H 2.178579 2.788799 3.355856 3.131982 2.938099 6 7 8 9 10 6 H 0.000000 7 C 2.143759 0.000000 8 H 2.220123 1.108771 0.000000 9 H 2.865825 1.105705 1.765548 0.000000 10 C 3.283931 1.542230 2.170421 2.177932 0.000000 11 H 4.038472 2.171097 2.366093 2.611919 1.106401 12 H 3.947340 2.169537 3.046778 2.376831 1.107619 13 C 3.436366 2.590294 3.026145 3.509113 1.538883 14 H 4.541979 3.529011 3.944546 4.328021 2.173039 15 H 3.284319 2.839643 2.874782 3.887913 2.174192 16 C 3.264824 3.129288 3.794615 3.988848 2.562980 17 H 3.711213 4.012334 4.498765 4.960052 3.501694 18 H 4.170311 3.768600 4.595614 4.432736 2.994322 19 C 4.102039 4.847301 5.695810 5.186845 5.168538 20 H 4.376914 5.527455 6.251061 5.913639 5.999560 21 H 4.722404 5.297547 6.168554 5.737544 5.309754 22 C 4.920775 5.291327 6.246712 5.313734 5.673324 23 H 5.924882 6.176359 7.175871 6.199732 6.362629 24 H 5.199647 5.809289 6.681663 5.753411 6.419185 25 C 4.651040 4.436950 5.469382 4.223391 4.797084 26 H 4.785625 4.241423 5.335705 4.121863 4.241888 27 H 5.614728 5.251103 6.278576 4.850416 5.610066 28 C 3.572347 3.360485 4.283266 3.011276 4.143950 29 H 4.137141 4.102013 4.887143 3.590456 5.074985 30 H 3.739588 2.870751 3.830450 2.272978 3.545700 11 12 13 14 15 11 H 0.000000 12 H 1.772007 0.000000 13 C 2.169307 2.167451 0.000000 14 H 2.456089 2.507934 1.105710 0.000000 15 H 2.515408 3.083391 1.106724 1.771496 0.000000 16 C 3.507112 2.799078 1.540359 2.174985 2.172772 17 H 4.331613 3.857371 2.189872 2.626342 2.404622 18 H 3.923110 2.814618 2.186114 2.401803 3.068569 19 C 6.274601 4.982552 4.915173 5.620465 5.465021 20 H 7.095828 5.940835 5.659778 6.420921 6.050431 21 H 6.400848 5.069447 4.813372 5.339459 5.424709 22 C 6.743824 5.244920 5.769434 6.428702 6.466888 23 H 7.422371 5.819075 6.364818 6.883823 7.139725 24 H 7.474522 6.065954 6.595772 7.343813 7.200402 25 C 5.782262 4.211817 5.254443 5.889017 6.057757 26 H 5.208001 3.512772 4.624525 5.103120 5.548026 27 H 6.516263 4.911453 6.206937 6.779634 7.051028 28 C 5.059364 3.796732 4.866576 5.686059 5.502077 29 H 5.913489 4.768619 5.885127 6.739667 6.445900 30 H 4.328034 3.092277 4.550557 5.292928 5.243924 16 17 18 19 20 16 C 0.000000 17 H 1.107511 0.000000 18 H 1.112402 1.770154 0.000000 19 C 3.543316 3.844319 3.451187 0.000000 20 H 4.265849 4.355303 4.330381 1.108244 0.000000 21 H 3.328276 3.471696 3.005489 1.107532 1.770006 22 C 4.573773 5.108058 4.282840 1.545030 2.194248 23 H 5.107867 5.576322 4.607733 2.181574 2.758971 24 H 5.431875 5.923435 5.274374 2.179701 2.339517 25 C 4.392155 5.205861 4.075267 2.558219 3.440477 26 H 3.819123 4.691467 3.300760 2.797964 3.852858 27 H 5.430492 6.271312 5.030272 3.506232 4.292007 28 C 4.296907 5.180583 4.340684 3.117133 3.831830 29 H 5.348323 6.190633 5.434547 3.786843 4.295856 30 H 4.311337 5.321069 4.334227 3.966085 4.787452 21 22 23 24 25 21 H 0.000000 22 C 2.199229 0.000000 23 H 2.352437 1.104682 0.000000 24 H 3.024909 1.105506 1.770590 0.000000 25 C 3.141562 1.541269 2.175953 2.175506 0.000000 26 H 3.025363 2.166702 2.498576 3.082057 1.108264 27 H 4.044645 2.172061 2.469158 2.510736 1.105241 28 C 3.935105 2.604468 3.542631 2.864589 1.550129 29 H 4.722811 3.048409 3.973807 2.911964 2.180077 30 H 4.627577 3.511603 4.325704 3.905689 2.174622 26 27 28 29 30 26 H 0.000000 27 H 1.771420 0.000000 28 C 2.174388 2.176376 0.000000 29 H 3.051350 2.377016 1.105133 0.000000 30 H 2.364070 2.610461 1.105990 1.769414 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7065154 0.7167155 0.6193232 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0927098264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000009 -0.000297 -0.000044 Rot= 1.000000 0.000099 -0.000018 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195459641377E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.70D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=8.26D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097632 0.001568435 -0.000724560 2 6 0.000092358 0.001167158 0.000005036 3 6 -0.000326847 0.001502444 -0.000186291 4 6 -0.000193916 0.001522998 0.000861779 5 1 0.000015686 0.000238028 -0.000099921 6 1 -0.000135933 0.000083198 0.000053427 7 6 0.003038138 -0.000420289 0.002729359 8 1 0.000292034 -0.000363709 0.000423704 9 1 0.000545632 0.000192111 0.000347405 10 6 0.002017582 0.000163638 0.001496250 11 1 0.000266085 -0.000095193 0.000268184 12 1 0.000229560 0.000276963 0.000062021 13 6 -0.001107376 -0.001247344 -0.001556235 14 1 -0.000220863 -0.000077837 -0.000259391 15 1 -0.000057881 -0.000389801 -0.000132277 16 6 -0.002395574 0.001156846 -0.002618408 17 1 -0.000355710 -0.000085680 -0.000402263 18 1 -0.000313908 0.000373799 -0.000307223 19 6 0.000746908 -0.000080584 0.001512898 20 1 0.000050452 0.000046191 0.000132163 21 1 0.000186001 -0.000045132 0.000244302 22 6 0.000224664 -0.002456180 -0.000024198 23 1 0.000174516 -0.000346875 -0.000019115 24 1 -0.000129446 -0.000281708 -0.000095597 25 6 -0.000931589 -0.001584587 -0.000138796 26 1 -0.000068065 -0.000086541 -0.000044181 27 1 -0.000157147 -0.000187770 0.000017835 28 6 -0.001112316 -0.000440601 -0.001227646 29 1 -0.000134100 -0.000049482 -0.000151659 30 1 -0.000141315 -0.000052496 -0.000166597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038138 RMS 0.000882964 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.003930871 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.71513 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722897 -0.984421 -0.821429 2 6 0 -0.843973 -0.730929 -0.949581 3 6 0 -0.503301 0.714663 -0.575148 4 6 0 0.823060 0.544191 -0.713000 5 1 0 1.147758 -1.445169 -1.724002 6 1 0 -1.114809 -0.812997 -2.025139 7 6 0 -1.947482 -1.382516 -0.132216 8 1 0 -2.726375 -1.762271 -0.823737 9 1 0 -1.565118 -2.269991 0.405400 10 6 0 -2.602452 -0.412792 0.872216 11 1 0 -3.595628 -0.807089 1.158841 12 1 0 -1.995612 -0.394115 1.798619 13 6 0 -2.762721 1.026894 0.352772 14 1 0 -3.305382 1.630493 1.103556 15 1 0 -3.391570 1.022014 -0.557925 16 6 0 -1.412561 1.696895 0.033738 17 1 0 -1.562155 2.581042 -0.616279 18 1 0 -0.950371 2.083659 0.968585 19 6 0 2.071371 1.292368 -0.515538 20 1 0 2.572585 1.491391 -1.483744 21 1 0 1.872904 2.283994 -0.064132 22 6 0 2.980614 0.441375 0.399262 23 1 0 3.571499 1.103151 1.057372 24 1 0 3.707839 -0.116865 -0.218545 25 6 0 2.169136 -0.548883 1.257291 26 1 0 1.478846 0.026957 1.905476 27 1 0 2.854067 -1.089100 1.935873 28 6 0 1.343633 -1.581160 0.447970 29 1 0 1.993597 -2.430860 0.170809 30 1 0 0.552802 -1.995424 1.100914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592408 0.000000 3 C 2.109763 1.531664 0.000000 4 C 1.535722 2.112084 1.344358 0.000000 5 H 1.098833 2.253188 2.951396 2.255018 0.000000 6 H 2.203512 1.112165 2.193208 2.705365 2.368446 7 C 2.786470 1.519994 2.584571 3.424239 3.481123 8 H 3.535892 2.150103 3.337523 4.234445 3.989980 9 H 2.897035 2.173646 3.316186 3.856661 3.546037 10 C 3.775332 2.551941 2.787912 3.893951 4.676561 11 H 4.754217 3.467399 3.858100 4.985434 5.587275 12 H 3.821439 2.998719 3.015153 3.890188 4.836770 13 C 4.192095 2.909924 2.462418 3.771829 5.071088 14 H 5.174009 3.981233 3.392410 4.639392 6.106163 15 H 4.585199 3.117122 2.904627 4.244463 5.296435 16 C 3.532838 2.680399 1.470468 2.623804 4.417856 17 H 4.239820 3.405294 2.146214 3.138052 4.978057 18 H 3.926460 3.407725 2.111192 2.888382 4.909664 19 C 2.663779 3.575102 2.639362 1.468687 3.131702 20 H 3.160641 4.110585 3.299989 2.133559 3.272804 21 H 3.546625 4.153938 2.893144 2.133100 4.145800 22 C 2.936029 4.221509 3.627923 2.429555 3.380334 23 H 4.000298 5.185374 4.406817 3.316711 4.483804 24 H 3.166386 4.650858 4.307238 3.000572 3.253430 25 C 2.569509 3.739285 3.477973 2.624648 3.276378 26 H 3.005055 3.757822 3.248898 2.748455 3.930634 27 H 3.486482 4.704214 4.564066 3.716067 4.053758 28 C 1.533879 2.731604 3.119092 2.477087 2.185022 29 H 2.165964 3.492398 4.084760 3.316957 2.297246 30 H 2.178638 2.784683 3.356949 3.132566 2.938861 6 7 8 9 10 6 H 0.000000 7 C 2.144960 0.000000 8 H 2.222979 1.108644 0.000000 9 H 2.869343 1.105824 1.765525 0.000000 10 C 3.281449 1.542152 2.170877 2.177881 0.000000 11 H 4.036363 2.171251 2.366134 2.613566 1.106356 12 H 3.946187 2.169648 3.046738 2.375982 1.107622 13 C 3.428596 2.589417 3.027365 3.508058 1.538897 14 H 4.534091 3.528349 3.944687 4.327784 2.173164 15 H 3.271639 2.836967 2.874958 3.886028 2.174092 16 C 3.259936 3.129929 3.798316 3.987178 2.563136 17 H 3.701959 4.011556 4.501424 4.957455 3.501553 18 H 4.168937 3.770989 4.599759 4.432759 2.995150 19 C 4.106482 4.842842 5.695979 5.173256 5.165080 20 H 4.381802 5.524217 6.253072 5.902326 5.996455 21 H 4.728988 5.295590 6.172733 5.725315 5.308315 22 C 4.921754 5.281589 6.238711 5.292941 5.667796 23 H 5.927477 6.168696 7.170247 6.179643 6.360034 24 H 5.196760 5.795859 6.668788 5.729689 6.410702 25 C 4.650634 4.424050 5.456099 4.199117 4.789035 26 H 4.783545 4.228300 5.322953 4.097793 4.232965 27 H 5.614073 5.236215 6.261784 4.823488 5.600210 28 C 3.570753 3.347762 4.267904 2.989504 4.137228 29 H 4.135439 4.089370 4.869730 3.570064 5.068356 30 H 3.735139 2.854415 3.809415 2.246043 3.537322 11 12 13 14 15 11 H 0.000000 12 H 1.771981 0.000000 13 C 2.169557 2.167532 0.000000 14 H 2.455423 2.509511 1.105662 0.000000 15 H 2.516851 3.083410 1.106727 1.771495 0.000000 16 C 3.507361 2.797692 1.540655 2.175245 2.173018 17 H 4.331916 3.856316 2.189930 2.626826 2.404315 18 H 3.923010 2.814400 2.186455 2.402010 3.068676 19 C 6.271056 4.973922 4.918626 5.625412 5.469790 20 H 7.093175 5.932745 5.661629 6.423704 6.053809 21 H 6.399633 5.060388 4.821112 5.348383 5.436093 22 C 6.736660 5.236322 5.773291 6.436131 6.469782 23 H 7.418021 5.812399 6.373744 6.897225 7.148433 24 H 7.464197 6.056003 6.595660 7.347549 7.198182 25 C 5.771384 4.202632 5.255895 5.894375 6.056746 26 H 5.196478 3.501511 4.626192 5.109133 5.547921 27 H 6.502451 4.901145 6.207410 6.784375 7.048674 28 C 5.049834 3.792609 4.865506 5.688396 5.496406 29 H 5.903582 4.765698 5.883173 6.741200 6.438432 30 H 4.315665 3.089562 4.548275 5.294606 5.235909 16 17 18 19 20 16 C 0.000000 17 H 1.107527 0.000000 18 H 1.112270 1.770159 0.000000 19 C 3.550088 3.856597 3.458278 0.000000 20 H 4.269235 4.363017 4.333119 1.108264 0.000000 21 H 3.338943 3.491810 3.012893 1.107464 1.770048 22 C 4.583658 5.123110 4.298124 1.545242 2.194250 23 H 5.122618 5.598185 4.627807 2.181796 2.757867 24 H 5.438002 5.933779 5.286824 2.179947 2.340089 25 C 4.401040 5.218163 4.092060 2.557868 3.440751 26 H 3.827836 4.704284 3.317964 2.795293 3.850668 27 H 5.439117 6.283823 5.047355 3.506197 4.293244 28 C 4.302771 5.186536 4.354812 3.116907 3.831763 29 H 5.353416 6.195324 5.448328 3.786760 4.296141 30 H 4.316797 5.325958 4.349247 3.965923 4.787261 21 22 23 24 25 21 H 0.000000 22 C 2.199318 0.000000 23 H 2.353166 1.104627 0.000000 24 H 3.025715 1.105519 1.770591 0.000000 25 C 3.139921 1.541208 2.176191 2.175394 0.000000 26 H 3.021399 2.166964 2.501334 3.082298 1.108258 27 H 4.042334 2.172451 2.468286 2.513103 1.105187 28 C 3.934690 2.602446 3.541226 2.859698 1.549855 29 H 4.722246 3.045674 3.970516 2.905993 2.180159 30 H 4.627463 3.510638 4.326152 3.901822 2.174735 26 27 28 29 30 26 H 0.000000 27 H 1.771366 0.000000 28 C 2.174545 2.176554 0.000000 29 H 3.052032 2.378272 1.105107 0.000000 30 H 2.365354 2.610440 1.106059 1.769347 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7068997 0.7173868 0.6195599 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1557556197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000010 -0.000290 -0.000042 Rot= 1.000000 0.000096 -0.000019 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190516919452E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.36D-06 Max=8.20D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.01D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078216 0.001480868 -0.000693295 2 6 0.000084154 0.001069417 0.000014409 3 6 -0.000327234 0.001398386 -0.000214659 4 6 -0.000195889 0.001432896 0.000828048 5 1 0.000015029 0.000227765 -0.000096358 6 1 -0.000129739 0.000069922 0.000053191 7 6 0.002883077 -0.000347042 0.002631761 8 1 0.000279739 -0.000337219 0.000408921 9 1 0.000514960 0.000190250 0.000331572 10 6 0.001937912 0.000227536 0.001452824 11 1 0.000257351 -0.000082340 0.000262046 12 1 0.000220515 0.000272875 0.000056884 13 6 -0.001051544 -0.001174563 -0.001500375 14 1 -0.000208973 -0.000072193 -0.000250623 15 1 -0.000053534 -0.000372962 -0.000124089 16 6 -0.002288155 0.001074125 -0.002567251 17 1 -0.000337174 -0.000089313 -0.000390626 18 1 -0.000301002 0.000354748 -0.000303217 19 6 0.000642982 -0.000032836 0.001542620 20 1 0.000042348 0.000061108 0.000137847 21 1 0.000163794 -0.000046445 0.000250550 22 6 0.000192350 -0.002313246 -0.000012731 23 1 0.000163054 -0.000330882 -0.000016336 24 1 -0.000125713 -0.000258902 -0.000095009 25 6 -0.000833981 -0.001568269 -0.000154351 26 1 -0.000058873 -0.000092880 -0.000037395 27 1 -0.000140813 -0.000185856 0.000008867 28 6 -0.001012355 -0.000451471 -0.001209905 29 1 -0.000123842 -0.000048530 -0.000150989 30 1 -0.000130231 -0.000054945 -0.000162331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883077 RMS 0.000844848 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004076190 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.89051 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722687 -0.980292 -0.823371 2 6 0 -0.843699 -0.727964 -0.949538 3 6 0 -0.504216 0.718496 -0.575817 4 6 0 0.822483 0.548170 -0.710673 5 1 0 1.148289 -1.437605 -1.727346 6 1 0 -1.119144 -0.810800 -2.023545 7 6 0 -1.939419 -1.383361 -0.124782 8 1 0 -2.717861 -1.773750 -0.810662 9 1 0 -1.547723 -2.264362 0.417010 10 6 0 -2.597005 -0.412069 0.876304 11 1 0 -3.587316 -0.809902 1.167738 12 1 0 -1.987886 -0.384912 1.801002 13 6 0 -2.765648 1.023645 0.348553 14 1 0 -3.312438 1.628376 1.095346 15 1 0 -3.393751 1.009591 -0.562566 16 6 0 -1.418980 1.699840 0.026445 17 1 0 -1.573510 2.578521 -0.629824 18 1 0 -0.960087 2.095753 0.958929 19 6 0 2.073062 1.292338 -0.511088 20 1 0 2.573903 1.493730 -1.479016 21 1 0 1.878089 2.282626 -0.055395 22 6 0 2.981109 0.434932 0.399245 23 1 0 3.577068 1.092330 1.057077 24 1 0 3.703801 -0.125501 -0.221912 25 6 0 2.166878 -0.553358 1.256827 26 1 0 1.476966 0.023692 1.904326 27 1 0 2.849583 -1.095446 1.936073 28 6 0 1.340866 -1.582475 0.444531 29 1 0 1.989570 -2.432546 0.165661 30 1 0 0.548581 -1.997349 1.095460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591589 0.000000 3 C 2.110085 1.532045 0.000000 4 C 1.535857 2.112283 1.344369 0.000000 5 H 1.098837 2.253129 2.950519 2.254567 0.000000 6 H 2.204878 1.111855 2.193809 2.709308 2.371048 7 C 2.781600 1.519990 2.584772 3.420846 3.479237 8 H 3.530879 2.150683 3.341656 4.235014 3.987532 9 H 2.888277 2.173390 3.312410 3.847062 3.542636 10 C 3.772549 2.550994 2.786862 3.890174 4.675247 11 H 4.750755 3.466555 3.857653 4.981879 5.585828 12 H 3.819557 2.998720 3.011322 3.882954 4.836630 13 C 4.190185 2.906382 2.462042 3.771303 5.068136 14 H 5.173863 3.978512 3.392164 4.639626 6.104581 15 H 4.579598 3.109921 2.904191 4.243993 5.289197 16 C 3.534407 2.679127 1.470561 2.625614 4.417036 17 H 4.239709 3.401129 2.146159 3.141600 4.974134 18 H 3.933240 3.410157 2.111895 2.891391 4.913852 19 C 2.661931 3.575102 2.641183 1.468866 3.128430 20 H 3.158743 4.110508 3.300239 2.133520 3.269062 21 H 3.545613 4.155872 2.897019 2.133549 4.143446 22 C 2.932255 4.219088 3.630241 2.429898 3.374613 23 H 3.997416 5.184897 4.411687 3.317949 4.478007 24 H 3.159028 4.644584 4.306389 2.999118 3.243237 25 C 2.568109 3.736590 3.480078 2.625227 3.274859 26 H 3.002874 3.754333 3.249453 2.746206 3.928416 27 H 3.485897 4.701290 4.565955 3.716970 4.053654 28 C 1.533736 2.728726 3.120883 2.478481 2.185205 29 H 2.166152 3.489511 4.086297 3.318843 2.298072 30 H 2.178676 2.780612 3.358179 3.133178 2.939591 6 7 8 9 10 6 H 0.000000 7 C 2.146154 0.000000 8 H 2.225815 1.108516 0.000000 9 H 2.872774 1.105951 1.765532 0.000000 10 C 3.279052 1.542077 2.171322 2.177827 0.000000 11 H 4.034373 2.171412 2.366226 2.615145 1.106309 12 H 3.945029 2.169768 3.046724 2.375186 1.107623 13 C 3.420966 2.588509 3.028445 3.506996 1.538908 14 H 4.526323 3.527670 3.944725 4.327560 2.173302 15 H 3.259160 2.834248 2.874955 3.884090 2.173999 16 C 3.255100 3.130472 3.801798 3.985476 2.563233 17 H 3.692750 4.010669 4.503832 4.954800 3.501370 18 H 4.167553 3.773295 4.603724 4.432786 2.995914 19 C 4.111069 4.838243 5.695926 5.159609 5.161335 20 H 4.387023 5.521022 6.255069 5.891178 5.993154 21 H 4.735641 5.293169 6.176355 5.712657 5.306214 22 C 4.922787 5.271848 6.230602 5.272270 5.662186 23 H 5.930139 6.160963 7.164426 6.159591 6.357285 24 H 5.193873 5.782523 6.655906 5.706265 6.402215 25 C 4.650275 4.411283 5.442843 4.175056 4.781144 26 H 4.781666 4.215301 5.310229 4.073824 4.224210 27 H 5.613411 5.221547 6.245084 4.796897 5.590655 28 C 3.569108 3.335271 4.252689 2.968110 4.130751 29 H 4.133616 4.077021 4.852538 3.550199 5.062016 30 H 3.730603 2.838329 3.788528 2.219478 3.529285 11 12 13 14 15 11 H 0.000000 12 H 1.771953 0.000000 13 C 2.169815 2.167616 0.000000 14 H 2.454791 2.511120 1.105613 0.000000 15 H 2.518328 3.083432 1.106729 1.771490 0.000000 16 C 3.507568 2.796229 1.540944 2.175509 2.173269 17 H 4.332211 3.855199 2.189989 2.627328 2.404026 18 H 3.922851 2.814100 2.186784 2.402209 3.068781 19 C 6.267196 4.964899 4.921818 5.630023 5.474362 20 H 7.090321 5.924335 5.663197 6.426079 6.056994 21 H 6.397689 5.050518 4.828302 5.356661 5.447030 22 C 6.729368 5.227617 5.777055 6.443415 6.472569 23 H 7.413443 5.805548 6.382537 6.910435 7.156984 24 H 7.453853 6.046055 6.595433 7.351113 7.195813 25 C 5.760599 4.193633 5.257538 5.899910 6.055873 26 H 5.185016 3.490391 4.628186 5.115452 5.548102 27 H 6.488878 4.891238 6.208187 6.789443 7.046531 28 C 5.040524 3.788768 4.864621 5.690902 5.490870 29 H 5.893962 4.763119 5.881395 6.742900 6.431078 30 H 4.303591 3.087297 4.546250 5.296542 5.228071 16 17 18 19 20 16 C 0.000000 17 H 1.107542 0.000000 18 H 1.112140 1.770167 0.000000 19 C 3.556593 3.868573 3.465028 0.000000 20 H 4.272238 4.370234 4.335332 1.108281 0.000000 21 H 3.349179 3.511560 3.019771 1.107403 1.770089 22 C 4.593447 5.137948 4.313305 1.545445 2.194251 23 H 5.137292 5.619863 4.647824 2.182013 2.756671 24 H 5.443936 5.943748 5.299076 2.180183 2.340702 25 C 4.410115 5.230547 4.109068 2.557521 3.441087 26 H 3.836979 4.717465 3.335632 2.792672 3.848544 27 H 5.448021 6.296476 5.064794 3.506150 4.294493 28 C 4.308729 5.192468 4.369022 3.116708 3.831900 29 H 5.358564 6.199930 5.462164 3.786782 4.296748 30 H 4.322418 5.330897 4.364424 3.965738 4.787222 21 22 23 24 25 21 H 0.000000 22 C 2.199392 0.000000 23 H 2.353918 1.104574 0.000000 24 H 3.026554 1.105534 1.770590 0.000000 25 C 3.138173 1.541147 2.176425 2.175285 0.000000 26 H 3.017315 2.167218 2.504046 3.082522 1.108251 27 H 4.039940 2.172831 2.467434 2.515429 1.105134 28 C 3.934151 2.600457 3.539830 2.854888 1.549581 29 H 4.721667 3.043047 3.967306 2.900216 2.180236 30 H 4.627120 3.509686 4.326583 3.898038 2.174864 26 27 28 29 30 26 H 0.000000 27 H 1.771314 0.000000 28 C 2.174695 2.176722 0.000000 29 H 3.052675 2.379457 1.105082 0.000000 30 H 2.366594 2.610492 1.106139 1.769286 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7072718 0.7180569 0.6197868 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2182403081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000011 -0.000282 -0.000039 Rot= 1.000000 0.000093 -0.000020 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185787558569E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.68D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.14D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=2.97D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061819 0.001394411 -0.000660953 2 6 0.000075421 0.000976359 0.000022848 3 6 -0.000327872 0.001298819 -0.000240285 4 6 -0.000198957 0.001343970 0.000797020 5 1 0.000014150 0.000217640 -0.000092745 6 1 -0.000123676 0.000057588 0.000052806 7 6 0.002732528 -0.000280508 0.002535160 8 1 0.000267658 -0.000312553 0.000394459 9 1 0.000485710 0.000188124 0.000316446 10 6 0.001858640 0.000287145 0.001405907 11 1 0.000248444 -0.000069937 0.000255211 12 1 0.000211333 0.000268316 0.000051781 13 6 -0.000995693 -0.001101713 -0.001444097 14 1 -0.000197127 -0.000066689 -0.000241535 15 1 -0.000049467 -0.000355952 -0.000115953 16 6 -0.002181766 0.000997848 -0.002514682 17 1 -0.000319134 -0.000092369 -0.000379022 18 1 -0.000288057 0.000336605 -0.000299078 19 6 0.000542516 0.000011554 0.001567358 20 1 0.000034443 0.000074745 0.000143043 21 1 0.000142436 -0.000047653 0.000255657 22 6 0.000161496 -0.002172197 -0.000001808 23 1 0.000151753 -0.000314780 -0.000013636 24 1 -0.000121700 -0.000236590 -0.000094161 25 6 -0.000739328 -0.001551206 -0.000169330 26 1 -0.000050149 -0.000098950 -0.000030952 27 1 -0.000124933 -0.000183758 0.000000318 28 6 -0.000914107 -0.000463122 -0.001191385 29 1 -0.000113567 -0.000047471 -0.000150388 30 1 -0.000119178 -0.000057676 -0.000158000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732528 RMS 0.000807943 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004233537 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06590 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722514 -0.976233 -0.825303 2 6 0 -0.843441 -0.725135 -0.949469 3 6 0 -0.505176 0.722211 -0.576590 4 6 0 0.821871 0.552066 -0.708329 5 1 0 1.148811 -1.430055 -1.730716 6 1 0 -1.123464 -0.808929 -2.021894 7 6 0 -1.931433 -1.384057 -0.117297 8 1 0 -2.709370 -1.784907 -0.797486 9 1 0 -1.530561 -2.258533 0.428615 10 6 0 -2.591547 -0.411142 0.880434 11 1 0 -3.578952 -0.812416 1.176789 12 1 0 -1.980130 -0.375456 1.803326 13 6 0 -2.768542 1.020467 0.344309 14 1 0 -3.319395 1.626361 1.087089 15 1 0 -3.395897 0.997208 -0.567138 16 6 0 -1.425375 1.702699 0.018981 17 1 0 -1.584753 2.575790 -0.643584 18 1 0 -0.969782 2.107776 0.948991 19 6 0 2.074533 1.292433 -0.506368 20 1 0 2.575008 1.496643 -1.473913 21 1 0 1.882762 2.281164 -0.046092 22 6 0 2.981536 0.428613 0.399261 23 1 0 3.582492 1.081588 1.056866 24 1 0 3.699725 -0.133745 -0.225397 25 6 0 2.164796 -0.557983 1.256299 26 1 0 1.475308 0.020065 1.903345 27 1 0 2.845448 -1.101998 1.935982 28 6 0 1.338264 -1.583887 0.440993 29 1 0 1.985727 -2.434271 0.160298 30 1 0 0.544569 -1.999460 1.089912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590811 0.000000 3 C 2.110401 1.532408 0.000000 4 C 1.535985 2.112500 1.344380 0.000000 5 H 1.098843 2.253070 2.949564 2.254100 0.000000 6 H 2.206231 1.111544 2.194442 2.713317 2.373567 7 C 2.776874 1.520005 2.584865 3.417394 3.477520 8 H 3.525982 2.151257 3.345581 4.235452 3.985272 9 H 2.879748 2.173145 3.308578 3.837453 3.539508 10 C 3.769863 2.550101 2.785742 3.886305 4.674031 11 H 4.747401 3.465777 3.857139 4.978225 5.584515 12 H 3.817710 2.998703 3.007385 3.875554 4.836517 13 C 4.188350 2.902931 2.461675 3.770745 5.065220 14 H 5.173758 3.975859 3.391924 4.639799 6.102997 15 H 4.574104 3.102850 2.903788 4.243543 5.282035 16 C 3.535946 2.677858 1.470656 2.627366 4.416109 17 H 4.239501 3.396943 2.146097 3.145075 4.970013 18 H 3.939936 3.412550 2.112592 2.894299 4.917877 19 C 2.660174 3.575122 2.642912 1.469046 3.125370 20 H 3.157142 4.110612 3.300373 2.133502 3.265815 21 H 3.544571 4.157657 2.900691 2.133970 4.141231 22 C 2.928538 4.216712 3.632581 2.430257 3.369025 23 H 3.994579 5.184449 4.416600 3.319237 4.472333 24 H 3.151739 4.638359 4.305483 2.997599 3.233197 25 C 2.566744 3.734011 3.482402 2.625913 3.273376 26 H 3.000805 3.751062 3.250446 2.744239 3.926302 27 H 3.485307 4.698484 4.568089 3.717953 4.053501 28 C 1.533590 2.725926 3.122792 2.479898 2.185377 29 H 2.166332 3.486677 4.087907 3.320735 2.298872 30 H 2.178694 2.776607 3.359566 3.133824 2.940284 6 7 8 9 10 6 H 0.000000 7 C 2.147342 0.000000 8 H 2.228633 1.108388 0.000000 9 H 2.876122 1.106087 1.765570 0.000000 10 C 3.276738 1.542005 2.171757 2.177771 0.000000 11 H 4.032494 2.171577 2.366364 2.616663 1.106262 12 H 3.943867 2.169894 3.046731 2.374431 1.107625 13 C 3.413487 2.587580 3.029410 3.505931 1.538916 14 H 4.518687 3.526982 3.944681 4.327346 2.173451 15 H 3.246906 2.831507 2.874812 3.882120 2.173912 16 C 3.250322 3.130931 3.805083 3.983745 2.563276 17 H 3.683592 4.009683 4.506010 4.952094 3.501147 18 H 4.166167 3.775532 4.607529 4.432823 2.996626 19 C 4.115791 4.833503 5.695657 5.145897 5.157295 20 H 4.392566 5.517867 6.257058 5.880192 5.989648 21 H 4.742348 5.290275 6.179418 5.699559 5.303434 22 C 4.923874 5.262117 6.222402 5.251727 5.656498 23 H 5.932861 6.153164 7.158417 6.139577 6.354378 24 H 5.190995 5.769307 6.643050 5.683163 6.393740 25 C 4.649965 4.398665 5.429628 4.151216 4.773430 26 H 4.779995 4.202433 5.297541 4.049949 4.215637 27 H 5.612748 5.207121 6.228500 4.770658 5.581432 28 C 3.567419 3.323032 4.237638 2.947110 4.124543 29 H 4.131679 4.064991 4.835593 3.530886 5.055995 30 H 3.725995 2.822527 3.767814 2.193307 3.521627 11 12 13 14 15 11 H 0.000000 12 H 1.771924 0.000000 13 C 2.170080 2.167701 0.000000 14 H 2.454190 2.512748 1.105563 0.000000 15 H 2.519827 3.083456 1.106730 1.771483 0.000000 16 C 3.507736 2.794704 1.541225 2.175775 2.173524 17 H 4.332497 3.854030 2.190050 2.627856 2.403749 18 H 3.922649 2.813740 2.187103 2.402397 3.068883 19 C 6.263011 4.955485 4.924734 5.634277 5.478728 20 H 7.087256 5.915601 5.664469 6.428029 6.059982 21 H 6.394998 5.039833 4.834915 5.364263 5.457497 22 C 6.721957 5.218817 5.780719 6.450539 6.475251 23 H 7.408637 5.798529 6.391174 6.923419 7.165362 24 H 7.443511 6.036132 6.595093 7.354498 7.193309 25 C 5.749930 4.184849 5.259378 5.905620 6.055150 26 H 5.173630 3.479438 4.630514 5.122074 5.548579 27 H 6.475581 4.881768 6.209281 6.794841 7.044619 28 C 5.031458 3.785233 4.863935 5.693586 5.485495 29 H 5.884668 4.760912 5.879809 6.744776 6.423869 30 H 4.291857 3.085522 4.544512 5.298755 5.220450 16 17 18 19 20 16 C 0.000000 17 H 1.107557 0.000000 18 H 1.112013 1.770176 0.000000 19 C 3.562818 3.880234 3.471413 0.000000 20 H 4.274840 4.376942 4.336991 1.108297 0.000000 21 H 3.358963 3.530930 3.026097 1.107347 1.770128 22 C 4.603127 5.152562 4.328361 1.545640 2.194250 23 H 5.151865 5.641329 4.667751 2.182222 2.755384 24 H 5.449670 5.953333 5.311111 2.180407 2.341355 25 C 4.419386 5.243015 4.126292 2.557182 3.441485 26 H 3.846563 4.731020 3.353773 2.790108 3.846491 27 H 5.457211 6.309277 5.082596 3.506092 4.295749 28 C 4.314793 5.198389 4.383322 3.116537 3.832240 29 H 5.363778 6.204456 5.476063 3.786906 4.297672 30 H 4.328227 5.335910 4.379783 3.965534 4.787339 21 22 23 24 25 21 H 0.000000 22 C 2.199451 0.000000 23 H 2.354693 1.104522 0.000000 24 H 3.027423 1.105550 1.770587 0.000000 25 C 3.136323 1.541088 2.176655 2.175180 0.000000 26 H 3.013120 2.167465 2.506707 3.082731 1.108243 27 H 4.037470 2.173201 2.466602 2.517709 1.105083 28 C 3.933491 2.598508 3.538448 2.850172 1.549308 29 H 4.721073 3.040534 3.964184 2.894645 2.180307 30 H 4.626555 3.508753 4.326999 3.894347 2.175012 26 27 28 29 30 26 H 0.000000 27 H 1.771264 0.000000 28 C 2.174837 2.176881 0.000000 29 H 3.053278 2.380572 1.105057 0.000000 30 H 2.367790 2.610616 1.106232 1.769231 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7076266 0.7187253 0.6200031 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2799800268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000012 -0.000274 -0.000037 Rot= 1.000000 0.000090 -0.000020 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181264261366E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.67D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.91D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047777 0.001309578 -0.000628245 2 6 0.000066509 0.000887734 0.000030601 3 6 -0.000328510 0.001203488 -0.000263171 4 6 -0.000202725 0.001256791 0.000768197 5 1 0.000013118 0.000207716 -0.000089141 6 1 -0.000117755 0.000046136 0.000052309 7 6 0.002586586 -0.000220088 0.002440065 8 1 0.000255818 -0.000289560 0.000380329 9 1 0.000457777 0.000185746 0.000302002 10 6 0.001779487 0.000342470 0.001356288 11 1 0.000239351 -0.000058034 0.000247755 12 1 0.000201998 0.000263325 0.000046790 13 6 -0.000940477 -0.001029102 -0.001387564 14 1 -0.000185395 -0.000061291 -0.000232187 15 1 -0.000045721 -0.000338853 -0.000107911 16 6 -0.002076890 0.000927202 -0.002460835 17 1 -0.000301618 -0.000094921 -0.000367466 18 1 -0.000275150 0.000319300 -0.000294804 19 6 0.000446162 0.000052557 0.001587138 20 1 0.000026802 0.000087090 0.000147765 21 1 0.000122026 -0.000048773 0.000259633 22 6 0.000132319 -0.002033586 0.000008763 23 1 0.000140671 -0.000298650 -0.000010991 24 1 -0.000117427 -0.000214863 -0.000093033 25 6 -0.000648009 -0.001533291 -0.000183723 26 1 -0.000041908 -0.000104715 -0.000024885 27 1 -0.000109590 -0.000181479 -0.000007795 28 6 -0.000818061 -0.000475046 -0.001172425 29 1 -0.000103372 -0.000046319 -0.000149806 30 1 -0.000108238 -0.000060563 -0.000153651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586586 RMS 0.000772316 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004401814 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24128 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722373 -0.972250 -0.827222 2 6 0 -0.843199 -0.722449 -0.949374 3 6 0 -0.506181 0.725804 -0.577466 4 6 0 0.821220 0.555871 -0.705966 5 1 0 1.149318 -1.422527 -1.734110 6 1 0 -1.127768 -0.807384 -2.020189 7 6 0 -1.923533 -1.384606 -0.109764 8 1 0 -2.700911 -1.795752 -0.784212 9 1 0 -1.513633 -2.252506 0.440219 10 6 0 -2.586087 -0.410007 0.884595 11 1 0 -3.570551 -0.814618 1.185972 12 1 0 -1.972361 -0.365755 1.805584 13 6 0 -2.771398 1.017372 0.340048 14 1 0 -3.326237 1.624455 1.078804 15 1 0 -3.398011 0.984891 -0.571628 16 6 0 -1.431738 1.705475 0.011344 17 1 0 -1.595874 2.572853 -0.657556 18 1 0 -0.979441 2.119730 0.938767 19 6 0 2.075777 1.292656 -0.501376 20 1 0 2.575890 1.500131 -1.468429 21 1 0 1.886906 2.279608 -0.036227 22 6 0 2.981895 0.422435 0.399311 23 1 0 3.587754 1.070949 1.056745 24 1 0 3.695622 -0.141570 -0.228995 25 6 0 2.162900 -0.562763 1.255702 26 1 0 1.473877 0.016062 1.902535 27 1 0 2.841682 -1.108759 1.935587 28 6 0 1.335839 -1.585401 0.437352 29 1 0 1.982086 -2.436034 0.154710 30 1 0 0.540784 -2.001775 1.084270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590075 0.000000 3 C 2.110714 1.532754 0.000000 4 C 1.536107 2.112733 1.344390 0.000000 5 H 1.098853 2.253008 2.948531 2.253616 0.000000 6 H 2.207572 1.111232 2.195105 2.717388 2.375997 7 C 2.772292 1.520038 2.584852 3.413879 3.475968 8 H 3.521205 2.151825 3.349303 4.235760 3.983199 9 H 2.871443 2.172907 3.304690 3.827827 3.536648 10 C 3.767273 2.549258 2.784546 3.882338 4.672908 11 H 4.744154 3.465060 3.856550 4.974467 5.583332 12 H 3.815901 2.998671 3.003350 3.867993 4.836433 13 C 4.186593 2.899576 2.461311 3.770151 5.062338 14 H 5.173689 3.973278 3.391684 4.639900 6.101408 15 H 4.568730 3.095927 2.903419 4.243114 5.274963 16 C 3.537457 2.676597 1.470751 2.629058 4.415072 17 H 4.239199 3.392741 2.146028 3.148477 4.965693 18 H 3.946546 3.414911 2.113283 2.897099 4.921735 19 C 2.658510 3.575160 2.644545 1.469225 3.122528 20 H 3.155842 4.110894 3.300387 2.133505 3.263070 21 H 3.543499 4.159286 2.904154 2.134363 4.139160 22 C 2.924887 4.214386 3.634941 2.430629 3.363585 23 H 3.991792 5.184028 4.421547 3.320567 4.466796 24 H 3.144537 4.632199 4.304523 2.996016 3.223334 25 C 2.565418 3.731554 3.484954 2.626706 3.271929 26 H 2.998849 3.748017 3.251887 2.742559 3.924292 27 H 3.484712 4.695805 4.570476 3.719014 4.053298 28 C 1.533441 2.723215 3.124830 2.481341 2.185535 29 H 2.166503 3.483908 4.089594 3.322630 2.299640 30 H 2.178692 2.772687 3.361130 3.134508 2.940936 6 7 8 9 10 6 H 0.000000 7 C 2.148522 0.000000 8 H 2.231433 1.108259 0.000000 9 H 2.879388 1.106233 1.765640 0.000000 10 C 3.274503 1.541937 2.172185 2.177712 0.000000 11 H 4.030720 2.171747 2.366541 2.618125 1.106213 12 H 3.942704 2.170023 3.046755 2.373706 1.107628 13 C 3.406168 2.586640 3.030281 3.504870 1.538923 14 H 4.511194 3.526290 3.944576 4.327142 2.173609 15 H 3.234901 2.828766 2.874563 3.880136 2.173832 16 C 3.245610 3.131314 3.808189 3.981991 2.563270 17 H 3.674492 4.008605 4.507978 4.949340 3.500887 18 H 4.164783 3.777710 4.611195 4.432872 2.997301 19 C 4.120638 4.828619 5.695174 5.132118 5.152956 20 H 4.398425 5.514751 6.259044 5.869363 5.985930 21 H 4.749093 5.286900 6.181918 5.686011 5.299963 22 C 4.925013 5.252406 6.214126 5.231323 5.650741 23 H 5.935639 6.145305 7.152232 6.119608 6.351314 24 H 5.188138 5.756236 6.630251 5.660409 6.385297 25 C 4.649709 4.386212 5.416472 4.127606 4.765913 26 H 4.778534 4.189704 5.284898 4.026163 4.207261 27 H 5.612087 5.192959 6.212053 4.744792 5.572568 28 C 3.565694 3.311066 4.222774 2.926521 4.118626 29 H 4.129634 4.053308 4.818921 3.512157 5.050319 30 H 3.721330 2.807040 3.747300 2.167555 3.514388 11 12 13 14 15 11 H 0.000000 12 H 1.771894 0.000000 13 C 2.170350 2.167786 0.000000 14 H 2.453621 2.514384 1.105511 0.000000 15 H 2.521340 3.083481 1.106730 1.771474 0.000000 16 C 3.507868 2.793128 1.541499 2.176042 2.173781 17 H 4.332771 3.852820 2.190113 2.628414 2.403478 18 H 3.922417 2.813343 2.187411 2.402573 3.068979 19 C 6.258495 4.945686 4.927361 5.638156 5.482883 20 H 7.083970 5.906545 5.665433 6.429537 6.062773 21 H 6.391544 5.028335 4.840932 5.371162 5.467476 22 C 6.714438 5.209942 5.784276 6.457483 6.477829 23 H 7.403607 5.791352 6.399637 6.936147 7.173557 24 H 7.433195 6.026260 6.594643 7.357696 7.190684 25 C 5.739403 4.176310 5.261421 5.911500 6.054593 26 H 5.162339 3.468680 4.633180 5.128992 5.549361 27 H 6.462598 4.872778 6.210705 6.800571 7.042959 28 C 5.022668 3.782034 4.863465 5.696454 5.480307 29 H 5.875735 4.759106 5.878434 6.746838 6.416833 30 H 4.280509 3.084276 4.543091 5.301267 5.213087 16 17 18 19 20 16 C 0.000000 17 H 1.107571 0.000000 18 H 1.111887 1.770186 0.000000 19 C 3.568748 3.891570 3.477415 0.000000 20 H 4.277029 4.383133 4.338072 1.108310 0.000000 21 H 3.368278 3.549901 3.031851 1.107298 1.770165 22 C 4.612685 5.166936 4.343271 1.545824 2.194248 23 H 5.166313 5.662556 4.687551 2.182423 2.754010 24 H 5.455196 5.962524 5.322909 2.180619 2.342047 25 C 4.428855 5.255571 4.143733 2.556852 3.441945 26 H 3.856594 4.744957 3.372393 2.787609 3.844515 27 H 5.466695 6.322228 5.100762 3.506023 4.297009 28 C 4.320975 5.204309 4.397719 3.116397 3.832784 29 H 5.369064 6.208907 5.490025 3.787131 4.298905 30 H 4.334250 5.341020 4.395345 3.965319 4.787617 21 22 23 24 25 21 H 0.000000 22 C 2.199496 0.000000 23 H 2.355489 1.104471 0.000000 24 H 3.028319 1.105566 1.770584 0.000000 25 C 3.134378 1.541029 2.176881 2.175078 0.000000 26 H 3.008825 2.167703 2.509308 3.082924 1.108235 27 H 4.034932 2.173559 2.465790 2.519938 1.105035 28 C 3.932714 2.596603 3.537084 2.845565 1.549037 29 H 4.720466 3.038140 3.961158 2.889291 2.180372 30 H 4.625775 3.507846 4.327404 3.890762 2.175179 26 27 28 29 30 26 H 0.000000 27 H 1.771216 0.000000 28 C 2.174971 2.177030 0.000000 29 H 3.053842 2.381614 1.105034 0.000000 30 H 2.368943 2.610814 1.106337 1.769184 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7079601 0.7193912 0.6202079 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3407681710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000014 -0.000266 -0.000035 Rot= 1.000000 0.000087 -0.000021 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176939481035E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=8.02D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035613 0.001226809 -0.000595710 2 6 0.000057673 0.000803408 0.000037879 3 6 -0.000328923 0.001112265 -0.000283349 4 6 -0.000206853 0.001171842 0.000741169 5 1 0.000011979 0.000198038 -0.000085583 6 1 -0.000111991 0.000035516 0.000051735 7 6 0.002445337 -0.000165260 0.002346870 8 1 0.000244241 -0.000268103 0.000366533 9 1 0.000431067 0.000183123 0.000288212 10 6 0.001700317 0.000393480 0.001304659 11 1 0.000230069 -0.000046680 0.000239758 12 1 0.000192514 0.000257940 0.000041976 13 6 -0.000886421 -0.000957072 -0.001330983 14 1 -0.000173842 -0.000055978 -0.000222644 15 1 -0.000042322 -0.000321752 -0.000100003 16 6 -0.001973963 0.000861516 -0.002405808 17 1 -0.000284649 -0.000097025 -0.000355964 18 1 -0.000262348 0.000302770 -0.000290387 19 6 0.000354473 0.000090122 0.001601988 20 1 0.000019475 0.000098137 0.000152023 21 1 0.000102649 -0.000049817 0.000262495 22 6 0.000104993 -0.001897946 0.000019117 23 1 0.000129861 -0.000282569 -0.000008389 24 1 -0.000112917 -0.000193806 -0.000091614 25 6 -0.000560354 -0.001514395 -0.000197513 26 1 -0.000034161 -0.000110138 -0.000019223 27 1 -0.000094859 -0.000179018 -0.000015457 28 6 -0.000724625 -0.000486823 -0.001153258 29 1 -0.000093328 -0.000045081 -0.000149212 30 1 -0.000097477 -0.000063501 -0.000149317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445337 RMS 0.000738025 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004579932 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41666 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722264 -0.968351 -0.829124 2 6 0 -0.842976 -0.719909 -0.949252 3 6 0 -0.507234 0.729270 -0.578443 4 6 0 0.820527 0.559577 -0.703580 5 1 0 1.149805 -1.415026 -1.737528 6 1 0 -1.132050 -0.806168 -2.018429 7 6 0 -1.915723 -1.385010 -0.102187 8 1 0 -2.692494 -1.806294 -0.770842 9 1 0 -1.496946 -2.246284 0.451827 10 6 0 -2.580635 -0.408661 0.888776 11 1 0 -3.562131 -0.816497 1.195260 12 1 0 -1.964600 -0.355819 1.807772 13 6 0 -2.774212 1.014371 0.335776 14 1 0 -3.332946 1.622668 1.070509 15 1 0 -3.400098 0.972667 -0.576023 16 6 0 -1.438061 1.708171 0.003539 17 1 0 -1.606862 2.569711 -0.671738 18 1 0 -0.989047 2.131616 0.928255 19 6 0 2.076784 1.293006 -0.496113 20 1 0 2.576540 1.504193 -1.462560 21 1 0 1.890503 2.277956 -0.025807 22 6 0 2.982183 0.416409 0.399398 23 1 0 3.592842 1.060439 1.056719 24 1 0 3.691508 -0.148949 -0.232697 25 6 0 2.161198 -0.567699 1.255034 26 1 0 1.472677 0.011670 1.901900 27 1 0 2.838301 -1.115730 1.934882 28 6 0 1.333603 -1.587023 0.433607 29 1 0 1.978667 -2.437833 0.148887 30 1 0 0.537248 -2.004311 1.078534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589381 0.000000 3 C 2.111024 1.533082 0.000000 4 C 1.536222 2.112979 1.344397 0.000000 5 H 1.098866 2.252941 2.947416 2.253115 0.000000 6 H 2.208898 1.110920 2.195797 2.721515 2.378335 7 C 2.767855 1.520087 2.584733 3.410301 3.474580 8 H 3.516550 2.152389 3.352829 4.235940 3.981311 9 H 2.863362 2.172675 3.300743 3.818179 3.534056 10 C 3.764781 2.548466 2.783273 3.878270 4.671876 11 H 4.741016 3.464399 3.855880 4.970599 5.582277 12 H 3.814138 2.998629 2.999226 3.860280 4.836381 13 C 4.184916 2.896324 2.460948 3.769515 5.059493 14 H 5.173655 3.970774 3.391438 4.639923 6.099812 15 H 4.563494 3.089172 2.903086 4.242710 5.267997 16 C 3.538941 2.675352 1.470846 2.630685 4.413924 17 H 4.238806 3.388530 2.145952 3.151804 4.961174 18 H 3.953069 3.417244 2.113967 2.899784 4.925419 19 C 2.656944 3.575214 2.646077 1.469402 3.119910 20 H 3.154846 4.111351 3.300278 2.133527 3.260831 21 H 3.542401 4.160751 2.907401 2.134725 4.137237 22 C 2.921312 4.212116 3.637319 2.431012 3.358306 23 H 3.989061 5.183632 4.426517 3.321935 4.461409 24 H 3.137444 4.626121 4.303516 2.994374 3.213677 25 C 2.564131 3.729223 3.487735 2.627607 3.270520 26 H 2.997007 3.745201 3.253783 2.741173 3.922390 27 H 3.484116 4.693262 4.573121 3.720154 4.053047 28 C 1.533290 2.720603 3.127001 2.482806 2.185678 29 H 2.166664 3.481213 4.091364 3.324523 2.300371 30 H 2.178670 2.768867 3.362883 3.135235 2.941545 6 7 8 9 10 6 H 0.000000 7 C 2.149694 0.000000 8 H 2.234214 1.108130 0.000000 9 H 2.882576 1.106390 1.765742 0.000000 10 C 3.272346 1.541873 2.172607 2.177651 0.000000 11 H 4.029044 2.171919 2.366753 2.619536 1.106163 12 H 3.941543 2.170154 3.046794 2.373003 1.107630 13 C 3.399020 2.585700 3.031077 3.503818 1.538928 14 H 4.503856 3.525601 3.944430 4.326944 2.173774 15 H 3.223171 2.826045 2.874244 3.878158 2.173758 16 C 3.240972 3.131630 3.811132 3.980219 2.563219 17 H 3.665458 4.007444 4.509750 4.946543 3.500591 18 H 4.163408 3.779841 4.614736 4.432939 2.997951 19 C 4.125602 4.823594 5.694484 5.118272 5.148314 20 H 4.404589 5.511674 6.261033 5.858690 5.981993 21 H 4.755859 5.283040 6.183853 5.672009 5.295795 22 C 4.926206 5.242728 6.205791 5.211073 5.644925 23 H 5.938465 6.137392 7.145880 6.099693 6.348093 24 H 5.185315 5.743338 6.617543 5.638035 6.376906 25 C 4.649506 4.373938 5.403390 4.104242 4.758615 26 H 4.777284 4.177121 5.272305 4.002465 4.199100 27 H 5.611433 5.179084 6.195766 4.719319 5.564095 28 C 3.563938 3.299395 4.208115 2.906366 4.113025 29 H 4.127487 4.041999 4.802551 3.494045 5.045018 30 H 3.716622 2.791900 3.727014 2.142255 3.507606 11 12 13 14 15 11 H 0.000000 12 H 1.771863 0.000000 13 C 2.170623 2.167870 0.000000 14 H 2.453083 2.516016 1.105460 0.000000 15 H 2.522857 3.083506 1.106730 1.771462 0.000000 16 C 3.507965 2.791514 1.541765 2.176309 2.174039 17 H 4.333032 3.851581 2.190177 2.629008 2.403208 18 H 3.922170 2.812931 2.187711 2.402733 3.069068 19 C 6.253647 4.935513 4.929689 5.641645 5.486824 20 H 7.080458 5.897174 5.666082 6.430591 6.065367 21 H 6.387320 5.016034 4.846334 5.377335 5.476950 22 C 6.706825 5.201011 5.787719 6.464233 6.480308 23 H 7.398359 5.784032 6.407906 6.948585 7.181558 24 H 7.422935 6.016466 6.594089 7.360702 7.187961 25 C 5.729046 4.168048 5.263673 5.917548 6.054215 26 H 5.151164 3.458147 4.636186 5.136199 5.550456 27 H 6.449970 4.864307 6.212469 6.806633 7.041568 28 C 5.014183 3.779197 4.863225 5.699512 5.475334 29 H 5.867203 4.757734 5.877286 6.749095 6.410002 30 H 4.269594 3.083595 4.542014 5.304096 5.206021 16 17 18 19 20 16 C 0.000000 17 H 1.107585 0.000000 18 H 1.111764 1.770198 0.000000 19 C 3.574374 3.902571 3.483017 0.000000 20 H 4.278794 4.388801 4.338556 1.108321 0.000000 21 H 3.377108 3.568460 3.037015 1.107255 1.770202 22 C 4.622112 5.181059 4.358015 1.545999 2.194244 23 H 5.180612 5.683519 4.707190 2.182616 2.752554 24 H 5.460511 5.971314 5.334453 2.180816 2.342775 25 C 4.438524 5.268213 4.161385 2.556534 3.442464 26 H 3.867078 4.759281 3.391496 2.785182 3.842620 27 H 5.476475 6.335331 5.119292 3.505946 4.298270 28 C 4.327283 5.210236 4.412216 3.116290 3.833530 29 H 5.374431 6.213288 5.504053 3.787455 4.300440 30 H 4.340505 5.346245 4.411128 3.965096 4.788056 21 22 23 24 25 21 H 0.000000 22 C 2.199527 0.000000 23 H 2.356304 1.104423 0.000000 24 H 3.029239 1.105584 1.770579 0.000000 25 C 3.132344 1.540973 2.177101 2.174981 0.000000 26 H 3.004444 2.167933 2.511842 3.083102 1.108226 27 H 4.032335 2.173905 2.464998 2.522108 1.104989 28 C 3.931826 2.594750 3.535744 2.841080 1.548767 29 H 4.719847 3.035869 3.958236 2.884167 2.180431 30 H 4.624790 3.506968 4.327797 3.887294 2.175367 26 27 28 29 30 26 H 0.000000 27 H 1.771171 0.000000 28 C 2.175097 2.177168 0.000000 29 H 3.054365 2.382584 1.105012 0.000000 30 H 2.370051 2.611083 1.106455 1.769145 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7082685 0.7200533 0.6204003 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4003784390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000016 -0.000257 -0.000032 Rot= 1.000000 0.000084 -0.000022 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.172805496420E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.93D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.33D-06 Max=7.96D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.76D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024978 0.001146469 -0.000563727 2 6 0.000049095 0.000723325 0.000044861 3 6 -0.000328930 0.001025100 -0.000300856 4 6 -0.000211056 0.001089519 0.000715590 5 1 0.000010768 0.000188638 -0.000082100 6 1 -0.000106393 0.000025691 0.000051110 7 6 0.002308837 -0.000115560 0.002255847 8 1 0.000232942 -0.000248064 0.000353069 9 1 0.000405503 0.000180258 0.000275041 10 6 0.001621109 0.000440132 0.001251641 11 1 0.000220609 -0.000035919 0.000231301 12 1 0.000182899 0.000252197 0.000037390 13 6 -0.000833950 -0.000885991 -0.001274587 14 1 -0.000162532 -0.000050747 -0.000212978 15 1 -0.000039273 -0.000304735 -0.000092278 16 6 -0.001873343 0.000800247 -0.002349677 17 1 -0.000268251 -0.000098727 -0.000344522 18 1 -0.000249715 0.000286962 -0.000285815 19 6 0.000267894 0.000124196 0.001611949 20 1 0.000012500 0.000107886 0.000155820 21 1 0.000084372 -0.000050800 0.000264262 22 6 0.000079656 -0.001765774 0.000029334 23 1 0.000119372 -0.000266612 -0.000005821 24 1 -0.000108199 -0.000173497 -0.000089897 25 6 -0.000476648 -0.001494379 -0.000210673 26 1 -0.000026910 -0.000115186 -0.000013990 27 1 -0.000080804 -0.000176366 -0.000022652 28 6 -0.000634142 -0.000498090 -0.001134046 29 1 -0.000083494 -0.000043762 -0.000148578 30 1 -0.000086941 -0.000066410 -0.000145021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349677 RMS 0.000705106 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004766825 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.59204 # 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 0.722184 -0.964542 -0.831005 2 6 0 -0.842773 -0.717519 -0.949101 3 6 0 -0.508336 0.732604 -0.579522 4 6 0 0.819788 0.563176 -0.701169 5 1 0 1.150266 -1.407557 -1.740967 6 1 0 -1.136309 -0.805283 -2.016614 7 6 0 -1.908014 -1.385273 -0.094569 8 1 0 -2.684128 -1.816537 -0.757381 9 1 0 -1.480510 -2.239870 0.463441 10 6 0 -2.575202 -0.407100 0.892967 11 1 0 -3.553712 -0.818041 1.204629 12 1 0 -1.956869 -0.345658 1.809886 13 6 0 -2.776979 1.011473 0.331498 14 1 0 -3.339508 1.621009 1.062220 15 1 0 -3.402165 0.960565 -0.580313 16 6 0 -1.444336 1.710788 -0.004433 17 1 0 -1.617705 2.566367 -0.686124 18 1 0 -0.998586 2.143431 0.917453 19 6 0 2.077548 1.293482 -0.490580 20 1 0 2.576954 1.508823 -1.456302 21 1 0 1.893540 2.276207 -0.014843 22 6 0 2.982403 0.410552 0.399526 23 1 0 3.597742 1.050083 1.056796 24 1 0 3.687397 -0.155856 -0.236495 25 6 0 2.159699 -0.572792 1.254291 26 1 0 1.471711 0.006876 1.901441 27 1 0 2.835321 -1.122908 1.933857 28 6 0 1.331568 -1.588757 0.429754 29 1 0 1.975488 -2.439663 0.142819 30 1 0 0.533977 -2.007081 1.072706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588729 0.000000 3 C 2.111334 1.533393 0.000000 4 C 1.536330 2.113234 1.344402 0.000000 5 H 1.098884 2.252867 2.946219 2.252596 0.000000 6 H 2.210210 1.110609 2.196516 2.725691 2.380576 7 C 2.763566 1.520151 2.584508 3.406658 3.473356 8 H 3.512020 2.152949 3.356163 4.235992 3.979609 9 H 2.855506 2.172450 3.296741 3.808511 3.531734 10 C 3.762390 2.547721 2.781921 3.874101 4.670935 11 H 4.737991 3.463790 3.855128 4.966621 5.581350 12 H 3.812433 2.998582 2.995023 3.852427 4.836370 13 C 4.183324 2.893181 2.460583 3.768833 5.056686 14 H 5.173656 3.968350 3.391182 4.639858 6.098208 15 H 4.558414 3.082605 2.902794 4.242335 5.261154 16 C 3.540399 2.674126 1.470941 2.632244 4.412662 17 H 4.238325 3.384314 2.145869 3.155055 4.956454 18 H 3.959502 3.419552 2.114642 2.902348 4.928923 19 C 2.655480 3.575282 2.647506 1.469576 3.117520 20 H 3.154157 4.111981 3.300042 2.133567 3.259102 21 H 3.541279 4.162048 2.910426 2.135056 4.135466 22 C 2.917821 4.209906 3.639712 2.431404 3.353201 23 H 3.986394 5.183262 4.431501 3.323333 4.456188 24 H 3.130480 4.620142 4.302465 2.992677 3.204251 25 C 2.562884 3.727025 3.490750 2.628613 3.269153 26 H 2.995280 3.742615 3.256139 2.740082 3.920597 27 H 3.483517 4.690860 4.576029 3.721373 4.052748 28 C 1.533136 2.718098 3.129313 2.484295 2.185803 29 H 2.166815 3.478601 4.093219 3.326410 2.301062 30 H 2.178629 2.765161 3.364840 3.136007 2.942108 6 7 8 9 10 6 H 0.000000 7 C 2.150855 0.000000 8 H 2.236973 1.108000 0.000000 9 H 2.885687 1.106558 1.765875 0.000000 10 C 3.270264 1.541814 2.173023 2.177588 0.000000 11 H 4.027456 2.172093 2.366992 2.620901 1.106113 12 H 3.940390 2.170284 3.046843 2.372314 1.107633 13 C 3.392054 2.584768 3.031818 3.502781 1.538931 14 H 4.496687 3.524920 3.944261 4.326753 2.173944 15 H 3.211741 2.823365 2.873886 3.876205 2.173690 16 C 3.236412 3.131887 3.813927 3.978432 2.563130 17 H 3.656497 4.006205 4.511340 4.943708 3.500263 18 H 4.162047 3.781931 4.618168 4.433025 2.998588 19 C 4.130674 4.818429 5.693590 5.104363 5.143371 20 H 4.411050 5.508634 6.263027 5.848174 5.977838 21 H 4.762631 5.278694 6.185222 5.657555 5.290928 22 C 4.927451 5.233095 6.197413 5.190994 5.639061 23 H 5.941335 6.129432 7.139373 6.079844 6.344719 24 H 5.182540 5.730640 6.604962 5.616075 6.368592 25 C 4.649359 4.361861 5.390398 4.081142 4.751557 26 H 4.776246 4.164693 5.259769 3.978860 4.191169 27 H 5.610789 5.165518 6.179661 4.694266 5.556041 28 C 3.562157 3.288040 4.193685 2.886671 4.107765 29 H 4.125243 4.031089 4.786510 3.476585 5.040121 30 H 3.711883 2.777138 3.706984 2.117441 3.501320 11 12 13 14 15 11 H 0.000000 12 H 1.771833 0.000000 13 C 2.170897 2.167952 0.000000 14 H 2.452576 2.517632 1.105408 0.000000 15 H 2.524366 3.083529 1.106729 1.771448 0.000000 16 C 3.508030 2.789877 1.542021 2.176576 2.174296 17 H 4.333277 3.850323 2.190244 2.629641 2.402934 18 H 3.921920 2.812526 2.188002 2.402872 3.069148 19 C 6.248468 4.924982 4.931711 5.644728 5.490550 20 H 7.076716 5.887498 5.666409 6.431179 6.067768 21 H 6.382323 5.002945 4.851109 5.382763 5.485906 22 C 6.699136 5.192048 5.791046 6.470774 6.482692 23 H 7.392904 5.776585 6.415965 6.960705 7.189355 24 H 7.412759 6.006783 6.593439 7.363512 7.185158 25 C 5.718887 4.160096 5.266140 5.923759 6.054030 26 H 5.140128 3.447872 4.639537 5.143689 5.551873 27 H 6.437737 4.856395 6.214584 6.813027 7.040465 28 C 5.006035 3.776755 4.863230 5.702767 5.470603 29 H 5.859108 4.756827 5.876384 6.751558 6.403407 30 H 4.259157 3.083517 4.541309 5.307262 5.199289 16 17 18 19 20 16 C 0.000000 17 H 1.107599 0.000000 18 H 1.111642 1.770210 0.000000 19 C 3.579686 3.913230 3.488205 0.000000 20 H 4.280127 4.393944 4.338425 1.108330 0.000000 21 H 3.385443 3.586594 3.041579 1.107219 1.770236 22 C 4.631395 5.194918 4.372573 1.546162 2.194239 23 H 5.194737 5.704189 4.726633 2.182797 2.751019 24 H 5.465611 5.979698 5.345724 2.180999 2.343538 25 C 4.448392 5.280939 4.179245 2.556229 3.443042 26 H 3.878015 4.773990 3.411080 2.782833 3.840813 27 H 5.486554 6.348583 5.138180 3.505861 4.299528 28 C 4.333724 5.216173 4.426816 3.116217 3.834475 29 H 5.379882 6.217598 5.518146 3.787874 4.302266 30 H 4.347011 5.351603 4.427144 3.964870 4.788655 21 22 23 24 25 21 H 0.000000 22 C 2.199544 0.000000 23 H 2.357136 1.104376 0.000000 24 H 3.030179 1.105603 1.770574 0.000000 25 C 3.130230 1.540918 2.177314 2.174889 0.000000 26 H 2.999991 2.168154 2.514301 3.083264 1.108216 27 H 4.029686 2.174237 2.464227 2.524214 1.104945 28 C 3.930831 2.592953 3.534431 2.836728 1.548499 29 H 4.719217 3.033727 3.955425 2.879286 2.180485 30 H 4.623606 3.506124 4.328182 3.883954 2.175575 26 27 28 29 30 26 H 0.000000 27 H 1.771128 0.000000 28 C 2.175212 2.177296 0.000000 29 H 3.054848 2.383479 1.104991 0.000000 30 H 2.371111 2.611422 1.106586 1.769116 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085490 0.7207098 0.6205792 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4585687318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000018 -0.000247 -0.000030 Rot= 1.000000 0.000081 -0.000022 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168854502558E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.92D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015628 0.001068850 -0.000532549 2 6 0.000040905 0.000647476 0.000051697 3 6 -0.000328387 0.000941991 -0.000315734 4 6 -0.000215094 0.001010153 0.000691192 5 1 0.000009506 0.000179542 -0.000078708 6 1 -0.000100970 0.000016637 0.000050458 7 6 0.002177111 -0.000070578 0.002167163 8 1 0.000221929 -0.000229328 0.000339926 9 1 0.000381007 0.000177150 0.000262447 10 6 0.001541941 0.000482382 0.001197780 11 1 0.000210995 -0.000025791 0.000222471 12 1 0.000173192 0.000246127 0.000033068 13 6 -0.000783387 -0.000816228 -0.001218629 14 1 -0.000151526 -0.000045598 -0.000203260 15 1 -0.000036572 -0.000287895 -0.000084779 16 6 -0.001775344 0.000742950 -0.002292495 17 1 -0.000252443 -0.000100059 -0.000333140 18 1 -0.000237305 0.000271830 -0.000281078 19 6 0.000186776 0.000154736 0.001617055 20 1 0.000005909 0.000116343 0.000159157 21 1 0.000067252 -0.000051733 0.000264959 22 6 0.000056406 -0.001637537 0.000039453 23 1 0.000109250 -0.000250853 -0.000003288 24 1 -0.000103305 -0.000154007 -0.000087886 25 6 -0.000397115 -0.001473101 -0.000223165 26 1 -0.000020159 -0.000119823 -0.000009210 27 1 -0.000067478 -0.000173510 -0.000029364 28 6 -0.000546894 -0.000508541 -0.001114882 29 1 -0.000073916 -0.000042357 -0.000147884 30 1 -0.000076658 -0.000069226 -0.000140776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292495 RMS 0.000673578 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004961508 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.76742 # 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 0.722133 -0.960831 -0.832863 2 6 0 -0.842590 -0.715283 -0.948918 3 6 0 -0.509486 0.735801 -0.580698 4 6 0 0.819002 0.566663 -0.698732 5 1 0 1.150696 -1.400126 -1.744428 6 1 0 -1.140540 -0.804729 -2.014745 7 6 0 -1.900411 -1.385396 -0.086912 8 1 0 -2.675823 -1.826486 -0.743837 9 1 0 -1.464339 -2.233273 0.475061 10 6 0 -2.569801 -0.405324 0.897159 11 1 0 -3.545315 -0.819243 1.214052 12 1 0 -1.949191 -0.335284 1.811925 13 6 0 -2.779698 1.008689 0.327222 14 1 0 -3.345907 1.619488 1.053956 15 1 0 -3.404217 0.948610 -0.584487 16 6 0 -1.450556 1.713327 -0.012568 17 1 0 -1.628395 2.562824 -0.700706 18 1 0 -1.008042 2.155174 0.906364 19 6 0 2.078066 1.294083 -0.484780 20 1 0 2.577127 1.514011 -1.449654 21 1 0 1.896008 2.274362 -0.003349 22 6 0 2.982553 0.404874 0.399697 23 1 0 3.602439 1.039906 1.056982 24 1 0 3.683306 -0.162270 -0.240378 25 6 0 2.158408 -0.578041 1.253471 26 1 0 1.470980 0.001673 1.901155 27 1 0 2.832754 -1.130292 1.932508 28 6 0 1.329745 -1.590608 0.425791 29 1 0 1.972567 -2.441521 0.136499 30 1 0 0.530993 -2.010097 1.066786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588118 0.000000 3 C 2.111642 1.533685 0.000000 4 C 1.536429 2.113497 1.344404 0.000000 5 H 1.098907 2.252784 2.944937 2.252057 0.000000 6 H 2.211506 1.110298 2.197260 2.729911 2.382715 7 C 2.759427 1.520228 2.584178 3.402950 3.472295 8 H 3.507619 2.153503 3.359307 4.235918 3.978092 9 H 2.847882 2.172230 3.292685 3.798826 3.529684 10 C 3.760106 2.547025 2.780491 3.869834 4.670087 11 H 4.735084 3.463231 3.854289 4.962534 5.580551 12 H 3.810798 2.998536 2.990756 3.844450 4.836407 13 C 4.181821 2.890156 2.460213 3.768104 5.053921 14 H 5.173692 3.966013 3.390912 4.639701 6.096595 15 H 4.553506 3.076245 2.902545 4.241994 5.254451 16 C 3.541833 2.672924 1.471034 2.633734 4.411285 17 H 4.237757 3.380101 2.145779 3.158229 4.951532 18 H 3.965843 3.421838 2.115309 2.904788 4.932242 19 C 2.654120 3.575361 2.648831 1.469747 3.115363 20 H 3.153772 4.112779 3.299678 2.133625 3.257882 21 H 3.540134 4.163171 2.913229 2.135353 4.133849 22 C 2.914422 4.207759 3.642118 2.431804 3.348283 23 H 3.983796 5.182915 4.436486 3.324757 4.451146 24 H 3.123665 4.614281 4.301378 2.990931 3.195085 25 C 2.561680 3.724962 3.493998 2.629725 3.267829 26 H 2.993667 3.740261 3.258955 2.739289 3.918916 27 H 3.482918 4.688604 4.579201 3.722670 4.052405 28 C 1.532979 2.715706 3.131769 2.485806 2.185908 29 H 2.166955 3.476081 4.095161 3.328287 2.301709 30 H 2.178569 2.761582 3.367011 3.136829 2.942622 6 7 8 9 10 6 H 0.000000 7 C 2.152003 0.000000 8 H 2.239707 1.107869 0.000000 9 H 2.888722 1.106738 1.766036 0.000000 10 C 3.268256 1.541759 2.173432 2.177524 0.000000 11 H 4.025951 2.172267 2.367252 2.622222 1.106063 12 H 3.939251 2.170414 3.046899 2.371634 1.107637 13 C 3.385282 2.583853 3.032519 3.501763 1.538935 14 H 4.489700 3.524254 3.944085 4.326568 2.174118 15 H 3.200636 2.820744 2.873518 3.874293 2.173629 16 C 3.231939 3.132089 3.816584 3.976635 2.563006 17 H 3.647617 4.004894 4.512760 4.940838 3.499903 18 H 4.160704 3.783987 4.621501 4.433136 2.999221 19 C 4.135847 4.813127 5.692497 5.090399 5.138133 20 H 4.417797 5.505632 6.265029 5.837817 5.973462 21 H 4.769396 5.273861 6.186026 5.642657 5.285365 22 C 4.928749 5.223523 6.189011 5.171107 5.633163 23 H 5.944244 6.121434 7.132723 6.060080 6.341198 24 H 5.179828 5.718172 6.592542 5.594564 6.360379 25 C 4.649266 4.349996 5.377513 4.058325 4.744761 26 H 4.775416 4.152427 5.247297 3.955353 4.183487 27 H 5.610157 5.152280 6.163760 4.669660 5.548435 28 C 3.560355 3.277024 4.179503 2.867464 4.102871 29 H 4.122909 4.020607 4.770827 3.459814 5.035654 30 H 3.707124 2.762788 3.687240 2.093154 3.495567 11 12 13 14 15 11 H 0.000000 12 H 1.771802 0.000000 13 C 2.171169 2.168029 0.000000 14 H 2.452102 2.519220 1.105356 0.000000 15 H 2.525857 3.083549 1.106727 1.771432 0.000000 16 C 3.508065 2.788229 1.542268 2.176841 2.174552 17 H 4.333504 3.849059 2.190312 2.630318 2.402652 18 H 3.921681 2.812149 2.188286 2.402989 3.069215 19 C 6.242963 4.914111 4.933423 5.647396 5.494062 20 H 7.072743 5.877529 5.666411 6.431293 6.069981 21 H 6.376555 4.989091 4.855248 5.387433 5.494335 22 C 6.691390 5.183080 5.794254 6.477095 6.484990 23 H 7.387253 5.769028 6.423799 6.972478 7.196943 24 H 7.402698 5.997241 6.592703 7.366125 7.182300 25 C 5.708957 4.152489 5.268827 5.930129 6.054052 26 H 5.129252 3.437887 4.643233 5.151454 5.553616 27 H 6.425939 4.849080 6.217057 6.819751 7.039666 28 C 4.998257 3.774735 4.863495 5.706228 5.466140 29 H 5.851490 4.756414 5.875743 6.754236 6.397079 30 H 4.249247 3.084078 4.541002 5.310782 5.192930 16 17 18 19 20 16 C 0.000000 17 H 1.107612 0.000000 18 H 1.111523 1.770223 0.000000 19 C 3.584679 3.923541 3.492968 0.000000 20 H 4.281025 4.398562 4.337667 1.108337 0.000000 21 H 3.393278 3.604294 3.045537 1.107189 1.770270 22 C 4.640524 5.208500 4.386925 1.546315 2.194232 23 H 5.208665 5.724541 4.745846 2.182968 2.749412 24 H 5.470493 5.987671 5.356707 2.181167 2.344334 25 C 4.458457 5.293743 4.197304 2.555939 3.443675 26 H 3.889404 4.789081 3.431141 2.780570 3.839096 27 H 5.496929 6.361978 5.157420 3.505771 4.300780 28 C 4.340302 5.222125 4.441519 3.116179 3.835612 29 H 5.385421 6.221841 5.532299 3.788385 4.304372 30 H 4.353783 5.357106 4.443405 3.964644 4.789413 21 22 23 24 25 21 H 0.000000 22 C 2.199547 0.000000 23 H 2.357984 1.104332 0.000000 24 H 3.031136 1.105623 1.770567 0.000000 25 C 3.128043 1.540866 2.177519 2.174802 0.000000 26 H 2.995480 2.168364 2.516680 3.083412 1.108207 27 H 4.026996 2.174554 2.463478 2.526249 1.104905 28 C 3.929734 2.591217 3.533150 2.832522 1.548234 29 H 4.718577 3.031718 3.952734 2.874657 2.180532 30 H 4.622233 3.505316 4.328557 3.880750 2.175802 26 27 28 29 30 26 H 0.000000 27 H 1.771090 0.000000 28 C 2.175318 2.177412 0.000000 29 H 3.055291 2.384301 1.104972 0.000000 30 H 2.372123 2.611826 1.106730 1.769095 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087993 0.7213587 0.6207434 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5150859016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000020 -0.000237 -0.000028 Rot= 1.000000 0.000077 -0.000023 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165078711474E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.91D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.84D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007393 0.000994188 -0.000502336 2 6 0.000033184 0.000575868 0.000058505 3 6 -0.000327176 0.000862969 -0.000328024 4 6 -0.000218778 0.000934004 0.000667765 5 1 0.000008211 0.000170764 -0.000075415 6 1 -0.000095727 0.000008334 0.000049794 7 6 0.002050134 -0.000029949 0.002080882 8 1 0.000211200 -0.000211791 0.000327082 9 1 0.000357513 0.000173791 0.000250383 10 6 0.001462982 0.000520196 0.001143575 11 1 0.000201260 -0.000016323 0.000213353 12 1 0.000163442 0.000239764 0.000029035 13 6 -0.000734975 -0.000748159 -0.001163392 14 1 -0.000140879 -0.000040546 -0.000193561 15 1 -0.000034198 -0.000271306 -0.000077544 16 6 -0.001680231 0.000689256 -0.002234294 17 1 -0.000237240 -0.000101047 -0.000321817 18 1 -0.000225172 0.000257332 -0.000276161 19 6 0.000111377 0.000181709 0.001617371 20 1 -0.000000280 0.000123520 0.000162026 21 1 0.000051328 -0.000052625 0.000264616 22 6 0.000035315 -0.001513649 0.000049461 23 1 0.000099534 -0.000235360 -0.000000796 24 1 -0.000098274 -0.000135400 -0.000085591 25 6 -0.000321935 -0.001450417 -0.000234940 26 1 -0.000013903 -0.000124016 -0.000004899 27 1 -0.000054925 -0.000170437 -0.000035580 28 6 -0.000463117 -0.000517911 -0.001095796 29 1 -0.000064630 -0.000040861 -0.000147113 30 1 -0.000066648 -0.000071900 -0.000136587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234294 RMS 0.000643440 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005162871 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.94280 # 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 0.722108 -0.957222 -0.834697 2 6 0 -0.842428 -0.713205 -0.948702 3 6 0 -0.510685 0.738858 -0.581971 4 6 0 0.818169 0.570032 -0.696268 5 1 0 1.151090 -1.392737 -1.747909 6 1 0 -1.144740 -0.804506 -2.012820 7 6 0 -1.892925 -1.385381 -0.079220 8 1 0 -2.667589 -1.836140 -0.730217 9 1 0 -1.448446 -2.226498 0.486687 10 6 0 -2.564446 -0.403333 0.901343 11 1 0 -3.536962 -0.820095 1.223503 12 1 0 -1.941590 -0.324712 1.813888 13 6 0 -2.782366 1.006030 0.322952 14 1 0 -3.352133 1.618116 1.045734 15 1 0 -3.406261 0.936830 -0.588534 16 6 0 -1.456712 1.715789 -0.020859 17 1 0 -1.638919 2.559083 -0.715474 18 1 0 -1.017402 2.166840 0.894991 19 6 0 2.078335 1.294805 -0.478718 20 1 0 2.577055 1.519744 -1.442619 21 1 0 1.897901 2.272417 0.008657 22 6 0 2.982636 0.399390 0.399915 23 1 0 3.606925 1.029933 1.057284 24 1 0 3.679250 -0.168169 -0.244333 25 6 0 2.157332 -0.583446 1.252570 26 1 0 1.470483 -0.003946 1.901042 27 1 0 2.830611 -1.137876 1.930828 28 6 0 1.328146 -1.592579 0.421717 29 1 0 1.969922 -2.443402 0.129920 30 1 0 0.528312 -2.013369 1.060777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587550 0.000000 3 C 2.111950 1.533960 0.000000 4 C 1.536520 2.113765 1.344403 0.000000 5 H 1.098934 2.252689 2.943570 2.251499 0.000000 6 H 2.212785 1.109988 2.198028 2.734168 2.384749 7 C 2.755443 1.520317 2.583745 3.399180 3.471398 8 H 3.503350 2.154050 3.362265 4.235720 3.976759 9 H 2.840496 2.172017 3.288581 3.789130 3.527912 10 C 3.757934 2.546377 2.778985 3.865473 4.669333 11 H 4.732301 3.462718 3.853366 4.958341 5.579878 12 H 3.809246 2.998498 2.986438 3.836368 4.836502 13 C 4.180412 2.887254 2.459838 3.767327 5.051200 14 H 5.173763 3.963768 3.390626 4.639447 6.094973 15 H 4.548786 3.070110 2.902343 4.241692 5.247903 16 C 3.543243 2.671750 1.471125 2.635151 4.409792 17 H 4.237105 3.375894 2.145683 3.161325 4.946408 18 H 3.972087 3.424103 2.115966 2.907099 4.935369 19 C 2.652866 3.575450 2.650049 1.469912 3.113441 20 H 3.153690 4.113743 3.299187 2.133699 3.257165 21 H 3.538969 4.164118 2.915807 2.135616 4.132385 22 C 2.911125 4.205681 3.644534 2.432212 3.343565 23 H 3.981274 5.182591 4.441462 3.326201 4.446298 24 H 3.117021 4.608554 4.300261 2.989142 3.186205 25 C 2.560519 3.723036 3.497477 2.630939 3.266550 26 H 2.992168 3.738135 3.262229 2.738793 3.917346 27 H 3.482320 4.686497 4.582636 3.724045 4.052019 28 C 1.532819 2.713436 3.134371 2.487338 2.185992 29 H 2.167085 3.473661 4.097191 3.330151 2.302309 30 H 2.178492 2.758145 3.369405 3.137704 2.943086 6 7 8 9 10 6 H 0.000000 7 C 2.153138 0.000000 8 H 2.242411 1.107738 0.000000 9 H 2.891683 1.106929 1.766224 0.000000 10 C 3.266320 1.541708 2.173836 2.177460 0.000000 11 H 4.024519 2.172440 2.367526 2.623503 1.106013 12 H 3.938129 2.170541 3.046959 2.370958 1.107641 13 C 3.378711 2.582963 3.033195 3.500770 1.538937 14 H 4.482905 3.523607 3.943918 4.326387 2.174294 15 H 3.189878 2.818200 2.873165 3.872440 2.173573 16 C 3.227556 3.132243 3.819111 3.974833 2.562851 17 H 3.638825 4.003515 4.514019 4.937941 3.499515 18 H 4.159384 3.786015 4.624745 4.433275 2.999862 19 C 4.141109 4.807692 5.691209 5.076393 5.132607 20 H 4.424819 5.502666 6.267038 5.827625 5.968871 21 H 4.776137 5.268546 6.186265 5.627325 5.279116 22 C 4.930100 5.214027 6.180602 5.151437 5.627248 23 H 5.947186 6.113406 7.125943 6.040422 6.337538 24 H 5.177195 5.705962 6.580317 5.573542 6.352292 25 C 4.649228 4.338359 5.364751 4.035819 4.738248 26 H 4.774788 4.140329 5.234893 3.931957 4.176071 27 H 5.609537 5.139392 6.148085 4.645532 5.541303 28 C 3.558537 3.266369 4.165594 2.848778 4.098368 29 H 4.120489 4.010578 4.755535 3.443772 5.031647 30 H 3.702357 2.748882 3.667813 2.069438 3.490385 11 12 13 14 15 11 H 0.000000 12 H 1.771771 0.000000 13 C 2.171437 2.168103 0.000000 14 H 2.451661 2.520769 1.105304 0.000000 15 H 2.527320 3.083566 1.106725 1.771415 0.000000 16 C 3.508074 2.786583 1.542505 2.177104 2.174804 17 H 4.333710 3.847799 2.190382 2.631040 2.402356 18 H 3.921465 2.811819 2.188563 2.403079 3.069270 19 C 6.237140 4.902925 4.934823 5.649643 5.497362 20 H 7.068540 5.867283 5.666086 6.430929 6.072011 21 H 6.370025 4.974498 4.858746 5.391335 5.502232 22 C 6.683607 5.174133 5.797343 6.483184 6.487209 23 H 7.381420 5.761383 6.431395 6.983880 7.204315 24 H 7.392785 5.987873 6.591891 7.368543 7.179412 25 C 5.699284 4.145261 5.271740 5.936655 6.054294 26 H 5.118562 3.428226 4.647273 5.159483 5.555689 27 H 6.414615 4.842398 6.219896 6.826801 7.039188 28 C 4.990879 3.773168 4.864034 5.709901 5.461970 29 H 5.844384 4.756524 5.875379 6.757138 6.391047 30 H 4.239910 3.085312 4.541117 5.314675 5.186980 16 17 18 19 20 16 C 0.000000 17 H 1.107626 0.000000 18 H 1.111405 1.770236 0.000000 19 C 3.589348 3.933500 3.497300 0.000000 20 H 4.281485 4.402659 4.336274 1.108343 0.000000 21 H 3.400608 3.621552 3.048889 1.107165 1.770301 22 C 4.649491 5.221794 4.401055 1.546456 2.194224 23 H 5.222376 5.744549 4.764797 2.183127 2.747737 24 H 5.475157 5.995231 5.367389 2.181320 2.345159 25 C 4.468716 5.306620 4.215551 2.555666 3.444360 26 H 3.901239 4.804545 3.451669 2.778398 3.837473 27 H 5.507597 6.375509 5.176998 3.505677 4.302020 28 C 4.347022 5.228094 4.456322 3.116176 3.836935 29 H 5.391050 6.226016 5.546509 3.788982 4.306741 30 H 4.360834 5.362768 4.459917 3.964421 4.790327 21 22 23 24 25 21 H 0.000000 22 C 2.199537 0.000000 23 H 2.358844 1.104289 0.000000 24 H 3.032106 1.105644 1.770561 0.000000 25 C 3.125793 1.540816 2.177716 2.174720 0.000000 26 H 2.990926 2.168564 2.518971 3.083545 1.108196 27 H 4.024275 2.174855 2.462750 2.528210 1.104867 28 C 3.928541 2.589546 3.531904 2.828472 1.547971 29 H 4.717928 3.029844 3.950170 2.870288 2.180574 30 H 4.620682 3.504548 4.328921 3.877691 2.176045 26 27 28 29 30 26 H 0.000000 27 H 1.771054 0.000000 28 C 2.175412 2.177516 0.000000 29 H 3.055693 2.385049 1.104954 0.000000 30 H 2.373082 2.612291 1.106887 1.769085 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7090181 0.7219975 0.6208917 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5696697987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000022 -0.000227 -0.000026 Rot= 1.000000 0.000074 -0.000024 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.161470457455E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=7.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000156 0.000922664 -0.000473158 2 6 0.000025985 0.000508538 0.000065367 3 6 -0.000325228 0.000788057 -0.000337765 4 6 -0.000221955 0.000861267 0.000645165 5 1 0.000006890 0.000162312 -0.000072222 6 1 -0.000090665 0.000000763 0.000049135 7 6 0.001927839 0.000006656 0.001996973 8 1 0.000200745 -0.000195349 0.000314513 9 1 0.000334957 0.000170169 0.000238798 10 6 0.001384460 0.000553575 0.001089421 11 1 0.000191447 -0.000007543 0.000204041 12 1 0.000153706 0.000233147 0.000025302 13 6 -0.000688888 -0.000682125 -0.001109080 14 1 -0.000130639 -0.000035605 -0.000183956 15 1 -0.000032129 -0.000255070 -0.000070625 16 6 -0.001588210 0.000638869 -0.002175111 17 1 -0.000222653 -0.000101715 -0.000310550 18 1 -0.000213356 0.000243431 -0.000271053 19 6 0.000041870 0.000205103 0.001612962 20 1 -0.000006054 0.000129441 0.000164419 21 1 0.000036629 -0.000053479 0.000263268 22 6 0.000016417 -0.001394483 0.000059314 23 1 0.000090259 -0.000220198 0.000001643 24 1 -0.000093144 -0.000117730 -0.000083029 25 6 -0.000251224 -0.001426189 -0.000245948 26 1 -0.000008133 -0.000127734 -0.000001068 27 1 -0.000043176 -0.000167132 -0.000041288 28 6 -0.000383002 -0.000525983 -0.001076762 29 1 -0.000055666 -0.000039267 -0.000146248 30 1 -0.000056926 -0.000074389 -0.000132458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175111 RMS 0.000614668 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005370001 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.11818 # 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 0.722109 -0.953720 -0.836502 2 6 0 -0.842287 -0.711288 -0.948449 3 6 0 -0.511931 0.741770 -0.583336 4 6 0 0.817286 0.573277 -0.693778 5 1 0 1.151443 -1.385396 -1.751411 6 1 0 -1.148906 -0.804612 -2.010837 7 6 0 -1.885565 -1.385232 -0.071499 8 1 0 -2.659438 -1.845500 -0.716532 9 1 0 -1.432849 -2.219557 0.498315 10 6 0 -2.559150 -0.401127 0.905510 11 1 0 -3.528677 -0.820594 1.232956 12 1 0 -1.934091 -0.313957 1.815775 13 6 0 -2.784982 1.003503 0.318695 14 1 0 -3.358174 1.616903 1.037567 15 1 0 -3.408304 0.925249 -0.592447 16 6 0 -1.462799 1.718172 -0.029299 17 1 0 -1.649269 2.555148 -0.730416 18 1 0 -1.026652 2.178422 0.883341 19 6 0 2.078353 1.295644 -0.472399 20 1 0 2.576738 1.526003 -1.435198 21 1 0 1.899217 2.270373 0.021152 22 6 0 2.982654 0.394109 0.400182 23 1 0 3.611188 1.020187 1.057708 24 1 0 3.675245 -0.173537 -0.248348 25 6 0 2.156477 -0.589003 1.251585 26 1 0 1.470222 -0.009983 1.901097 27 1 0 2.828900 -1.145652 1.928817 28 6 0 1.326779 -1.594669 0.417528 29 1 0 1.967568 -2.445300 0.123075 30 1 0 0.525953 -2.016908 1.054681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587022 0.000000 3 C 2.112258 1.534217 0.000000 4 C 1.536603 2.114036 1.344398 0.000000 5 H 1.098967 2.252582 2.942116 2.250921 0.000000 6 H 2.214044 1.109681 2.198817 2.738455 2.386674 7 C 2.751617 1.520418 2.583212 3.395349 3.470665 8 H 3.499218 2.154591 3.365040 4.235400 3.975611 9 H 2.833359 2.171812 3.284436 3.779434 3.526422 10 C 3.755879 2.545778 2.777405 3.861024 4.668674 11 H 4.729647 3.462249 3.852357 4.954047 5.579334 12 H 3.807790 2.998473 2.982084 3.828200 4.836663 13 C 4.179102 2.884481 2.459456 3.766502 5.048527 14 H 5.173872 3.961619 3.390322 4.639093 6.093344 15 H 4.544271 3.064218 2.902193 4.241434 5.241523 16 C 3.544631 2.670608 1.471213 2.636495 4.408182 17 H 4.236371 3.371700 2.145579 3.164340 4.941083 18 H 3.978233 3.426349 2.116612 2.909279 4.938300 19 C 2.651718 3.575548 2.651161 1.470072 3.111754 20 H 3.153904 4.114866 3.298570 2.133790 3.256947 21 H 3.537786 4.164886 2.918162 2.135845 4.131076 22 C 2.907937 4.203675 3.646958 2.432626 3.339061 23 H 3.978833 5.182288 4.446419 3.327659 4.441657 24 H 3.110567 4.602979 4.299122 2.987318 3.177638 25 C 2.559402 3.721249 3.501185 2.632255 3.265321 26 H 2.990779 3.736233 3.265955 2.738593 3.915890 27 H 3.481723 4.684544 4.586330 3.725495 4.051594 28 C 1.532656 2.711292 3.137122 2.488890 2.186054 29 H 2.167202 3.471347 4.099310 3.331997 2.302857 30 H 2.178398 2.754860 3.372032 3.138637 2.943500 6 7 8 9 10 6 H 0.000000 7 C 2.154256 0.000000 8 H 2.245080 1.107607 0.000000 9 H 2.894570 1.107130 1.766434 0.000000 10 C 3.264456 1.541663 2.174233 2.177396 0.000000 11 H 4.023153 2.172610 2.367807 2.624746 1.105964 12 H 3.937031 2.170665 3.047019 2.370286 1.107646 13 C 3.372351 2.582103 3.033855 3.499807 1.538940 14 H 4.476313 3.522985 3.943771 4.326211 2.174471 15 H 3.179486 2.815749 2.872846 3.870657 2.173524 16 C 3.223269 3.132352 3.821517 3.973033 2.562671 17 H 3.630128 4.002075 4.515123 4.935020 3.499099 18 H 4.158089 3.788018 4.627908 4.433448 3.000519 19 C 4.146452 4.802131 5.689732 5.062358 5.126802 20 H 4.432104 5.499737 6.269055 5.817601 5.964066 21 H 4.782841 5.262757 6.185946 5.611580 5.272195 22 C 4.931504 5.204622 6.172204 5.132012 5.621330 23 H 5.950155 6.105361 7.119047 6.020894 6.333748 24 H 5.174655 5.694040 6.568323 5.553047 6.344358 25 C 4.649241 4.326966 5.352131 4.013650 4.732040 26 H 4.774357 4.128407 5.222565 3.908687 4.168936 27 H 5.608932 5.126874 6.132659 4.621917 5.534669 28 C 3.556707 3.256097 4.151980 2.830647 4.094279 29 H 4.117990 4.001029 4.740663 3.428499 5.028124 30 H 3.697595 2.735455 3.648738 2.046342 3.485809 11 12 13 14 15 11 H 0.000000 12 H 1.771740 0.000000 13 C 2.171701 2.168171 0.000000 14 H 2.451253 2.522269 1.105253 0.000000 15 H 2.528745 3.083580 1.106722 1.771396 0.000000 16 C 3.508059 2.784953 1.542732 2.177362 2.175052 17 H 4.333894 3.846553 2.190452 2.631810 2.402043 18 H 3.921283 2.811553 2.188832 2.403140 3.069309 19 C 6.231010 4.891448 4.935910 5.651463 5.500455 20 H 7.064110 5.856778 5.665438 6.430086 6.073867 21 H 6.362750 4.959202 4.861606 5.394468 5.509595 22 C 6.675810 5.165234 5.800313 6.489035 6.489357 23 H 7.375422 5.753670 6.438743 6.994889 7.211469 24 H 7.383051 5.978710 6.591017 7.370769 7.176517 25 C 5.689899 4.138442 5.274882 5.943332 6.054766 26 H 5.108081 3.418921 4.651656 5.167770 5.558095 27 H 6.403801 4.836380 6.223105 6.834173 7.039042 28 C 4.983931 3.772080 4.864859 5.713793 5.458118 29 H 5.837826 4.757183 5.875308 6.760275 6.385340 30 H 4.231190 3.087251 4.541679 5.318958 5.181475 16 17 18 19 20 16 C 0.000000 17 H 1.107639 0.000000 18 H 1.111290 1.770250 0.000000 19 C 3.593692 3.943106 3.501197 0.000000 20 H 4.281511 4.406244 4.334246 1.108347 0.000000 21 H 3.407437 3.638366 3.051645 1.107148 1.770332 22 C 4.658288 5.234792 4.414946 1.546585 2.194213 23 H 5.235848 5.764190 4.783457 2.183274 2.746000 24 H 5.479603 6.002379 5.377756 2.181458 2.346011 25 C 4.479161 5.319560 4.233976 2.555411 3.445094 26 H 3.913510 4.820371 3.472653 2.776323 3.835947 27 H 5.518550 6.389166 5.196900 3.505580 4.303246 28 C 4.353886 5.234082 4.471223 3.116207 3.838435 29 H 5.396771 6.230123 5.560769 3.789660 4.309356 30 H 4.368177 5.368599 4.476687 3.964205 4.791391 21 22 23 24 25 21 H 0.000000 22 C 2.199515 0.000000 23 H 2.359715 1.104250 0.000000 24 H 3.033084 1.105665 1.770553 0.000000 25 C 3.123488 1.540768 2.177903 2.174642 0.000000 26 H 2.986344 2.168752 2.521168 3.083665 1.108186 27 H 4.021533 2.175139 2.462045 2.530090 1.104832 28 C 3.927257 2.587945 3.530697 2.824588 1.547712 29 H 4.717269 3.028107 3.947736 2.866186 2.180610 30 H 4.618962 3.503819 4.329275 3.874783 2.176302 26 27 28 29 30 26 H 0.000000 27 H 1.771022 0.000000 28 C 2.175496 2.177608 0.000000 29 H 3.056057 2.385724 1.104937 0.000000 30 H 2.373986 2.612808 1.107056 1.769086 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7092048 0.7226237 0.6210229 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6220597653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000024 -0.000216 -0.000024 Rot= 1.000000 0.000070 -0.000024 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158022299818E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.73D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006164 0.000854395 -0.000445024 2 6 0.000019333 0.000445488 0.000072331 3 6 -0.000322485 0.000717285 -0.000344993 4 6 -0.000224518 0.000792077 0.000623288 5 1 0.000005555 0.000154190 -0.000069124 6 1 -0.000085782 -0.000006090 0.000048485 7 6 0.001810114 0.000039528 0.001915339 8 1 0.000190545 -0.000179909 0.000302185 9 1 0.000313279 0.000166274 0.000227640 10 6 0.001306657 0.000582538 0.001035692 11 1 0.000181607 0.000000539 0.000194622 12 1 0.000144051 0.000226307 0.000021869 13 6 -0.000645239 -0.000618456 -0.001055947 14 1 -0.000120850 -0.000030800 -0.000174510 15 1 -0.000030330 -0.000239253 -0.000064048 16 6 -0.001499444 0.000591533 -0.002114960 17 1 -0.000208689 -0.000102080 -0.000299336 18 1 -0.000201896 0.000230094 -0.000265742 19 6 -0.000021655 0.000224946 0.001603917 20 1 -0.000011406 0.000134133 0.000166326 21 1 0.000023167 -0.000054298 0.000260953 22 6 -0.000000276 -0.001280348 0.000068939 23 1 0.000081455 -0.000205428 0.000004013 24 1 -0.000087957 -0.000101040 -0.000080223 25 6 -0.000185046 -0.001400291 -0.000256127 26 1 -0.000002837 -0.000130951 0.000002279 27 1 -0.000032250 -0.000163583 -0.000046482 28 6 -0.000306715 -0.000532568 -0.001057705 29 1 -0.000047050 -0.000037571 -0.000145271 30 1 -0.000047502 -0.000076662 -0.000128386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114960 RMS 0.000587218 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005582514 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.29356 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722134 -0.950330 -0.838278 2 6 0 -0.842167 -0.709534 -0.948156 3 6 0 -0.513223 0.744534 -0.584788 4 6 0 0.816355 0.576394 -0.691261 5 1 0 1.151749 -1.378107 -1.754931 6 1 0 -1.153033 -0.805044 -2.008796 7 6 0 -1.878339 -1.384950 -0.063751 8 1 0 -2.651382 -1.854563 -0.702793 9 1 0 -1.417569 -2.212462 0.509939 10 6 0 -2.553927 -0.398709 0.909651 11 1 0 -3.520480 -0.820738 1.242389 12 1 0 -1.926715 -0.303035 1.817585 13 6 0 -2.787547 1.001116 0.314457 14 1 0 -3.364021 1.615858 1.029470 15 1 0 -3.410351 0.913887 -0.596219 16 6 0 -1.468810 1.720477 -0.037882 17 1 0 -1.659435 2.551022 -0.745518 18 1 0 -1.035781 2.189914 0.871420 19 6 0 2.078122 1.296596 -0.465833 20 1 0 2.576174 1.532767 -1.427397 21 1 0 1.899960 2.268227 0.034111 22 6 0 2.982610 0.389042 0.400502 23 1 0 3.615220 1.010689 1.058259 24 1 0 3.671309 -0.178360 -0.252408 25 6 0 2.155846 -0.594707 1.250515 26 1 0 1.470192 -0.016439 1.901313 27 1 0 2.827625 -1.153613 1.926474 28 6 0 1.325656 -1.596881 0.413224 29 1 0 1.965522 -2.447207 0.115960 30 1 0 0.523934 -2.020719 1.048500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586536 0.000000 3 C 2.112565 1.534456 0.000000 4 C 1.536678 2.114309 1.344390 0.000000 5 H 1.099006 2.252461 2.940574 2.250324 0.000000 6 H 2.215282 1.109377 2.199625 2.742765 2.388487 7 C 2.747953 1.520530 2.582581 3.391462 3.470096 8 H 3.495226 2.155122 3.367633 4.234960 3.974646 9 H 2.826481 2.171617 3.280259 3.769751 3.525220 10 C 3.753947 2.545227 2.775757 3.856494 4.668110 11 H 4.727129 3.461822 3.851265 4.949658 5.578917 12 H 3.806442 2.998467 2.977710 3.819965 4.836899 13 C 4.177895 2.881842 2.459069 3.765629 5.045901 14 H 5.174019 3.959570 3.389997 4.638636 6.091707 15 H 4.539971 3.058582 2.902096 4.241224 5.235324 16 C 3.545996 2.669500 1.471298 2.637766 4.406451 17 H 4.235557 3.367523 2.145468 3.167275 4.935557 18 H 3.984278 3.428577 2.117246 2.911327 4.941030 19 C 2.650678 3.575651 2.652168 1.470226 3.110301 20 H 3.154409 4.116144 3.297829 2.133895 3.257215 21 H 3.536587 4.165473 2.920296 2.136039 4.129920 22 C 2.904865 4.201746 3.649386 2.433045 3.334780 23 H 3.976480 5.182005 4.451347 3.329126 4.437237 24 H 3.104322 4.597573 4.297967 2.985466 3.169408 25 C 2.558330 3.719600 3.505116 2.633669 3.264143 26 H 2.989498 3.734549 3.270124 2.738685 3.914545 27 H 3.481130 4.682743 4.590280 3.727019 4.051135 28 C 1.532489 2.709280 3.140020 2.490462 2.186093 29 H 2.167308 3.469146 4.101517 3.333820 2.303353 30 H 2.178290 2.751740 3.374900 3.139630 2.943862 6 7 8 9 10 6 H 0.000000 7 C 2.155356 0.000000 8 H 2.247706 1.107477 0.000000 9 H 2.897383 1.107342 1.766664 0.000000 10 C 3.262660 1.541624 2.174623 2.177334 0.000000 11 H 4.021847 2.172778 2.368091 2.625950 1.105915 12 H 3.935961 2.170785 3.047078 2.369616 1.107652 13 C 3.366208 2.581281 3.034508 3.498877 1.538943 14 H 4.469932 3.522390 3.943654 4.326040 2.174647 15 H 3.169477 2.813403 2.872579 3.868957 2.173480 16 C 3.219080 3.132421 3.823806 3.971240 2.562469 17 H 3.621532 4.000575 4.516078 4.932084 3.498659 18 H 4.156822 3.790000 4.630994 4.433661 3.001199 19 C 4.151866 4.796451 5.688072 5.048315 5.120732 20 H 4.439636 5.496843 6.271076 5.807753 5.959054 21 H 4.789492 5.256503 6.185074 5.595443 5.264620 22 C 4.932960 5.195325 6.163837 5.112864 5.615427 23 H 5.953147 6.097310 7.112051 6.001527 6.329839 24 H 5.172225 5.682433 6.556594 5.533121 6.336600 25 C 4.649304 4.315834 5.339671 3.991852 4.726157 26 H 4.774113 4.116668 5.210320 3.885563 4.162098 27 H 5.608341 5.114745 6.117507 4.598849 5.528555 28 C 3.554868 3.246229 4.138686 2.813108 4.090626 29 H 4.115419 3.991987 4.726245 3.414035 5.025109 30 H 3.692850 2.722540 3.630050 2.023919 3.481871 11 12 13 14 15 11 H 0.000000 12 H 1.771710 0.000000 13 C 2.171958 2.168234 0.000000 14 H 2.450881 2.523713 1.105203 0.000000 15 H 2.530125 3.083590 1.106718 1.771376 0.000000 16 C 3.508022 2.783349 1.542948 2.177615 2.175295 17 H 4.334055 3.845332 2.190523 2.632628 2.401710 18 H 3.921145 2.811367 2.189094 2.403170 3.069331 19 C 6.224586 4.879707 4.936689 5.652857 5.503345 20 H 7.059457 5.846031 5.664469 6.428765 6.075554 21 H 6.354747 4.943238 4.863834 5.396834 5.516426 22 C 6.668022 5.156410 5.803167 6.494644 6.491446 23 H 7.369277 5.745911 6.445833 7.005488 7.218402 24 H 7.373527 5.969781 6.590092 7.372808 7.173641 25 C 5.680830 4.132062 5.278256 5.950159 6.055480 26 H 5.097831 3.410003 4.656380 5.176304 5.560834 27 H 6.393529 4.831055 6.226686 6.841862 7.039239 28 C 4.977443 3.771496 4.865982 5.717912 5.454603 29 H 5.831849 4.758415 5.875543 6.763655 6.379982 30 H 4.223131 3.089921 4.542710 5.323650 5.176448 16 17 18 19 20 16 C 0.000000 17 H 1.107652 0.000000 18 H 1.111178 1.770264 0.000000 19 C 3.597715 3.952359 3.504662 0.000000 20 H 4.281108 4.409329 4.331584 1.108349 0.000000 21 H 3.413770 3.654735 3.053816 1.107138 1.770360 22 C 4.666909 5.247485 4.428585 1.546702 2.194200 23 H 5.249066 5.783444 4.801801 2.183408 2.744207 24 H 5.483834 6.009119 5.387802 2.181579 2.346887 25 C 4.489786 5.332554 4.252565 2.555175 3.445873 26 H 3.926205 4.836542 3.494077 2.774350 3.834520 27 H 5.529778 6.402935 5.217108 3.505483 4.304453 28 C 4.360894 5.240090 4.486217 3.116272 3.840101 29 H 5.402583 6.234160 5.575073 3.790412 4.312196 30 H 4.375820 5.374609 4.493718 3.963998 4.792600 21 22 23 24 25 21 H 0.000000 22 C 2.199479 0.000000 23 H 2.360593 1.104213 0.000000 24 H 3.034067 1.105687 1.770546 0.000000 25 C 3.121139 1.540722 2.178080 2.174569 0.000000 26 H 2.981751 2.168929 2.523267 3.083772 1.108175 27 H 4.018779 2.175407 2.461362 2.531886 1.104800 28 C 3.925890 2.586416 3.529532 2.820879 1.547457 29 H 4.716600 3.026506 3.945437 2.862353 2.180641 30 H 4.617087 3.503132 4.329616 3.872030 2.176569 26 27 28 29 30 26 H 0.000000 27 H 1.770995 0.000000 28 C 2.175567 2.177688 0.000000 29 H 3.056382 2.386329 1.104921 0.000000 30 H 2.374833 2.613370 1.107236 1.769096 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7093595 0.7232343 0.6211358 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6719989177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000026 -0.000205 -0.000022 Rot= 1.000000 0.000066 -0.000024 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154727117400E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.67D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.89D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011627 0.000789461 -0.000417903 2 6 0.000013242 0.000386721 0.000079413 3 6 -0.000318933 0.000650654 -0.000349748 4 6 -0.000226380 0.000726519 0.000602068 5 1 0.000004211 0.000146396 -0.000066112 6 1 -0.000081075 -0.000012240 0.000047846 7 6 0.001696816 0.000068929 0.001835812 8 1 0.000180579 -0.000165381 0.000290061 9 1 0.000292427 0.000162094 0.000216861 10 6 0.001229881 0.000607137 0.000982698 11 1 0.000171795 0.000007917 0.000185181 12 1 0.000134542 0.000219278 0.000018726 13 6 -0.000604078 -0.000557439 -0.001004194 14 1 -0.000111544 -0.000026159 -0.000165281 15 1 -0.000028768 -0.000223918 -0.000057839 16 6 -0.001414054 0.000547026 -0.002053857 17 1 -0.000195346 -0.000102155 -0.000288175 18 1 -0.000190824 0.000217290 -0.000260217 19 6 -0.000079177 0.000241287 0.001590348 20 1 -0.000016336 0.000137636 0.000167734 21 1 0.000010945 -0.000055077 0.000257718 22 6 -0.000014780 -0.001171495 0.000078231 23 1 0.000073146 -0.000191103 0.000006292 24 1 -0.000082754 -0.000085365 -0.000077199 25 6 -0.000123416 -0.001372620 -0.000265420 26 1 0.000002005 -0.000133642 0.000005145 27 1 -0.000022156 -0.000159778 -0.000051155 28 6 -0.000234400 -0.000537516 -0.001038503 29 1 -0.000038805 -0.000035768 -0.000144164 30 1 -0.000038391 -0.000078689 -0.000124366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053857 RMS 0.000561029 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005800018 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.46894 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722183 -0.947055 -0.840022 2 6 0 -0.842069 -0.707942 -0.947818 3 6 0 -0.514560 0.747149 -0.586322 4 6 0 0.815375 0.579381 -0.688718 5 1 0 1.152004 -1.370873 -1.758468 6 1 0 -1.157119 -0.805796 -2.006694 7 6 0 -1.871257 -1.384537 -0.055984 8 1 0 -2.643434 -1.863323 -0.689014 9 1 0 -1.402627 -2.205227 0.521551 10 6 0 -2.548790 -0.396082 0.913761 11 1 0 -3.512393 -0.820527 1.251779 12 1 0 -1.919482 -0.291961 1.819320 13 6 0 -2.790060 0.998876 0.310241 14 1 0 -3.369670 1.614989 1.021453 15 1 0 -3.412409 0.902766 -0.599846 16 6 0 -1.474741 1.722703 -0.046597 17 1 0 -1.669409 2.546710 -0.760767 18 1 0 -1.044779 2.201310 0.859239 19 6 0 2.077646 1.297652 -0.459029 20 1 0 2.575364 1.540010 -1.419225 21 1 0 1.900136 2.265978 0.047508 22 6 0 2.982507 0.384197 0.400877 23 1 0 3.619017 1.001459 1.058944 24 1 0 3.667456 -0.182630 -0.256500 25 6 0 2.155441 -0.600553 1.249358 26 1 0 1.470392 -0.023312 1.901683 27 1 0 2.826790 -1.161747 1.923800 28 6 0 1.324782 -1.599213 0.408804 29 1 0 1.963799 -2.449116 0.108571 30 1 0 0.522273 -2.024809 1.042238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586089 0.000000 3 C 2.112871 1.534677 0.000000 4 C 1.536745 2.114581 1.344379 0.000000 5 H 1.099050 2.252323 2.938942 2.249706 0.000000 6 H 2.216496 1.109076 2.200449 2.747091 2.390184 7 C 2.744456 1.520651 2.581855 3.387524 3.469690 8 H 3.491379 2.155644 3.370047 4.234402 3.973863 9 H 2.819875 2.171436 3.276061 3.760097 3.524312 10 C 3.752144 2.544726 2.774043 3.851891 4.667644 11 H 4.724751 3.461435 3.850095 4.945184 5.578626 12 H 3.805212 2.998485 2.973326 3.811684 4.837215 13 C 4.176793 2.879342 2.458677 3.764711 5.043326 14 H 5.174207 3.957626 3.389652 4.638077 6.090063 15 H 4.535899 3.053214 2.902057 4.241065 5.229313 16 C 3.547338 2.668429 1.471379 2.638964 4.404601 17 H 4.234665 3.363368 2.145350 3.170130 4.929831 18 H 3.990219 3.430787 2.117868 2.913245 4.943555 19 C 2.649745 3.575760 2.653071 1.470374 3.109081 20 H 3.155195 4.117568 3.296966 2.134014 3.257957 21 H 3.535374 4.165881 2.922214 2.136198 4.128915 22 C 2.901918 4.199896 3.651818 2.433470 3.330733 23 H 3.974220 5.181741 4.456235 3.330598 4.433049 24 H 3.098302 4.592351 4.296804 2.983596 3.161538 25 C 2.557303 3.718089 3.509263 2.635178 3.263019 26 H 2.988321 3.733075 3.274723 2.739062 3.913310 27 H 3.480542 4.681096 4.594477 3.728615 4.050647 28 C 1.532319 2.707403 3.143067 2.492052 2.186106 29 H 2.167401 3.467065 4.103810 3.335618 2.303791 30 H 2.178169 2.748798 3.378015 3.140689 2.944172 6 7 8 9 10 6 H 0.000000 7 C 2.156434 0.000000 8 H 2.250284 1.107348 0.000000 9 H 2.900122 1.107562 1.766909 0.000000 10 C 3.260931 1.541590 2.175004 2.177275 0.000000 11 H 4.020594 2.172942 2.368373 2.627116 1.105867 12 H 3.934921 2.170901 3.047133 2.368952 1.107658 13 C 3.360286 2.580499 3.035159 3.497985 1.538946 14 H 4.463771 3.521827 3.943573 4.325877 2.174821 15 H 3.159864 2.811172 2.872372 3.867348 2.173442 16 C 3.214992 3.132452 3.825981 3.969462 2.562248 17 H 3.613042 3.999021 4.516887 4.929140 3.498196 18 H 4.155584 3.791965 4.634008 4.433922 3.001910 19 C 4.157339 4.790660 5.686233 5.034283 5.114410 20 H 4.447399 5.493983 6.273097 5.798089 5.953842 21 H 4.796076 5.249798 6.183657 5.578946 5.256414 22 C 4.934469 5.186152 6.155519 5.094024 5.609556 23 H 5.956155 6.089266 7.104972 5.982353 6.325823 24 H 5.169917 5.671167 6.545161 5.513801 6.329043 25 C 4.649415 4.304980 5.327389 3.970458 4.720617 26 H 4.774045 4.105121 5.198165 3.862611 4.155571 27 H 5.607764 5.103022 6.102652 4.576366 5.522978 28 C 3.553023 3.236786 4.125736 2.796199 4.087428 29 H 4.112783 3.983474 4.712313 3.400421 5.022623 30 H 3.688135 2.710171 3.611788 2.002225 3.478604 11 12 13 14 15 11 H 0.000000 12 H 1.771680 0.000000 13 C 2.172208 2.168291 0.000000 14 H 2.450542 2.525092 1.105154 0.000000 15 H 2.531452 3.083596 1.106713 1.771356 0.000000 16 C 3.507966 2.781782 1.543154 2.177863 2.175533 17 H 4.334192 3.844143 2.190595 2.633495 2.401354 18 H 3.921060 2.811274 2.189350 2.403165 3.069336 19 C 6.217884 4.867728 4.937165 5.653828 5.506039 20 H 7.054586 5.835061 5.663184 6.426971 6.077080 21 H 6.346042 4.926647 4.865440 5.398444 5.522730 22 C 6.660264 5.147686 5.805908 6.500008 6.493483 23 H 7.363004 5.738126 6.452661 7.015666 7.225115 24 H 7.364241 5.961113 6.589132 7.374669 7.170807 25 C 5.672102 4.126147 5.281865 5.957132 6.056442 26 H 5.087836 3.401500 4.661438 5.185078 5.563903 27 H 6.383830 4.826443 6.230639 6.849862 7.039788 28 C 4.971440 3.771434 4.867412 5.722264 5.451445 29 H 5.826483 4.760237 5.876096 6.767289 6.374997 30 H 4.215771 3.093346 4.544231 5.328769 5.171930 16 17 18 19 20 16 C 0.000000 17 H 1.107665 0.000000 18 H 1.111067 1.770278 0.000000 19 C 3.601419 3.961263 3.507700 0.000000 20 H 4.280285 4.411928 4.328297 1.108350 0.000000 21 H 3.419619 3.670663 3.055423 1.107133 1.770387 22 C 4.675349 5.259867 4.441962 1.546808 2.194184 23 H 5.262013 5.802292 4.819804 2.183528 2.742366 24 H 5.487854 6.015456 5.397518 2.181686 2.347783 25 C 4.500582 5.345591 4.271304 2.554960 3.446691 26 H 3.939310 4.853040 3.515923 2.772483 3.833193 27 H 5.541271 6.416802 5.237603 3.505386 4.305638 28 C 4.368048 5.246117 4.501298 3.116370 3.841922 29 H 5.408485 6.238127 5.589411 3.791228 4.315241 30 H 4.383774 5.380807 4.511011 3.963804 4.793947 21 22 23 24 25 21 H 0.000000 22 C 2.199431 0.000000 23 H 2.361475 1.104178 0.000000 24 H 3.035050 1.105710 1.770539 0.000000 25 C 3.118754 1.540678 2.178246 2.174501 0.000000 26 H 2.977162 2.169094 2.525263 3.083866 1.108164 27 H 4.016025 2.175656 2.460703 2.533594 1.104771 28 C 3.924445 2.584961 3.528412 2.817349 1.547206 29 H 4.715920 3.025040 3.943276 2.858790 2.180667 30 H 4.615068 3.502485 4.329943 3.869434 2.176843 26 27 28 29 30 26 H 0.000000 27 H 1.770971 0.000000 28 C 2.175627 2.177755 0.000000 29 H 3.056670 2.386866 1.104907 0.000000 30 H 2.375619 2.613968 1.107426 1.769116 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7094833 0.7238264 0.6212292 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7192395693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000028 -0.000194 -0.000020 Rot= 1.000000 0.000063 -0.000025 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151578189086E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016277 0.000727888 -0.000391720 2 6 0.000007705 0.000332214 0.000086598 3 6 -0.000314560 0.000588144 -0.000352093 4 6 -0.000227487 0.000664626 0.000581471 5 1 0.000002868 0.000138922 -0.000063174 6 1 -0.000076533 -0.000017704 0.000047215 7 6 0.001587780 0.000095084 0.001758190 8 1 0.000170821 -0.000151683 0.000278103 9 1 0.000272359 0.000157618 0.000206411 10 6 0.001154453 0.000627450 0.000930690 11 1 0.000162072 0.000014596 0.000175795 12 1 0.000125247 0.000212093 0.000015853 13 6 -0.000565416 -0.000499321 -0.000953986 14 1 -0.000102744 -0.000021709 -0.000156318 15 1 -0.000027406 -0.000209124 -0.000052014 16 6 -0.001332120 0.000505169 -0.001991820 17 1 -0.000182616 -0.000101958 -0.000277063 18 1 -0.000180163 0.000204991 -0.000254469 19 6 -0.000130746 0.000254223 0.001572382 20 1 -0.000020848 0.000139997 0.000168630 21 1 -0.000000048 -0.000055810 0.000253615 22 6 -0.000027134 -0.001068116 0.000087073 23 1 0.000065348 -0.000177271 0.000008457 24 1 -0.000077575 -0.000070727 -0.000073987 25 6 -0.000066304 -0.001343087 -0.000273763 26 1 0.000006413 -0.000135785 0.000007541 27 1 -0.000012892 -0.000155715 -0.000055308 28 6 -0.000166183 -0.000540702 -0.001019009 29 1 -0.000030960 -0.000033857 -0.000142904 30 1 -0.000029606 -0.000080447 -0.000120397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991820 RMS 0.000536024 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.006022861 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.64432 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722253 -0.943898 -0.841731 2 6 0 -0.841991 -0.706514 -0.947432 3 6 0 -0.515938 0.749614 -0.587933 4 6 0 0.814346 0.582235 -0.686147 5 1 0 1.152203 -1.363698 -1.762021 6 1 0 -1.161159 -0.806860 -2.004530 7 6 0 -1.864330 -1.383997 -0.048203 8 1 0 -2.635608 -1.871775 -0.675211 9 1 0 -1.388045 -2.197870 0.533141 10 6 0 -2.543750 -0.393251 0.917831 11 1 0 -3.504435 -0.819964 1.261107 12 1 0 -1.912412 -0.280752 1.820979 13 6 0 -2.792522 0.996786 0.306051 14 1 0 -3.375115 1.614302 1.013525 15 1 0 -3.414483 0.891899 -0.603326 16 6 0 -1.480585 1.724849 -0.055435 17 1 0 -1.679185 2.542215 -0.776145 18 1 0 -1.053638 2.212602 0.846809 19 6 0 2.076927 1.298808 -0.451997 20 1 0 2.574312 1.547705 -1.410691 21 1 0 1.899755 2.263625 0.061311 22 6 0 2.982350 0.379579 0.401310 23 1 0 3.622575 0.992515 1.059764 24 1 0 3.663701 -0.186341 -0.260611 25 6 0 2.155266 -0.606533 1.248111 26 1 0 1.470819 -0.030594 1.902198 27 1 0 2.826395 -1.170040 1.920799 28 6 0 1.324167 -1.601663 0.404267 29 1 0 1.962412 -2.451019 0.100905 30 1 0 0.520985 -2.029182 1.035900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585681 0.000000 3 C 2.113176 1.534881 0.000000 4 C 1.536805 2.114852 1.344365 0.000000 5 H 1.099101 2.252167 2.937221 2.249068 0.000000 6 H 2.217684 1.108780 2.201288 2.751425 2.391762 7 C 2.741129 1.520780 2.581039 3.383541 3.469446 8 H 3.487681 2.156153 3.372283 4.233730 3.973262 9 H 2.813552 2.171270 3.271855 3.750490 3.523701 10 C 3.750473 2.544272 2.772270 3.847223 4.667273 11 H 4.722518 3.461086 3.848848 4.940630 5.578460 12 H 3.804109 2.998528 2.968947 3.803372 4.837615 13 C 4.175800 2.876982 2.458279 3.763750 5.040800 14 H 5.174436 3.955788 3.389284 4.637417 6.088411 15 H 4.532061 3.048122 2.902076 4.240961 5.223496 16 C 3.548658 2.667394 1.471456 2.640090 4.402628 17 H 4.233697 3.359238 2.145224 3.172904 4.923908 18 H 3.996054 3.432978 2.118476 2.915033 4.945872 19 C 2.648917 3.575872 2.653873 1.470514 3.108089 20 H 3.156251 4.119131 3.295986 2.134145 3.259156 21 H 3.534147 4.166109 2.923922 2.136323 4.128056 22 C 2.899099 4.198129 3.654250 2.433901 3.326928 23 H 3.972058 5.181495 4.461076 3.332069 4.429102 24 H 3.092525 4.587327 4.295642 2.981714 3.154049 25 C 2.556322 3.716714 3.513620 2.636777 3.261952 26 H 2.987243 3.731803 3.279737 2.739717 3.912184 27 H 3.479960 4.679601 4.598912 3.730279 4.050134 28 C 1.532144 2.705665 3.146259 2.493658 2.186093 29 H 2.167480 3.465110 4.106187 3.337385 2.304170 30 H 2.178038 2.746045 3.381383 3.141816 2.944430 6 7 8 9 10 6 H 0.000000 7 C 2.157488 0.000000 8 H 2.252805 1.107220 0.000000 9 H 2.902785 1.107789 1.767163 0.000000 10 C 3.259267 1.541561 2.175374 2.177220 0.000000 11 H 4.019390 2.173101 2.368648 2.628243 1.105820 12 H 3.933915 2.171014 3.047184 2.368296 1.107664 13 C 3.354589 2.579761 3.035810 3.497135 1.538949 14 H 4.457834 3.521298 3.943530 4.325721 2.174992 15 H 3.150654 2.809064 2.872230 3.865835 2.173409 16 C 3.211006 3.132450 3.828042 3.967708 2.562013 17 H 3.604662 3.997415 4.517548 4.926195 3.497711 18 H 4.154377 3.793916 4.636950 4.434239 3.002656 19 C 4.162859 4.784767 5.684224 5.020287 5.107851 20 H 4.455375 5.491156 6.275113 5.788617 5.948435 21 H 4.802580 5.242659 6.181708 5.562121 5.247604 22 C 4.936028 5.177120 6.147271 5.075527 5.603734 23 H 5.959175 6.081244 7.097827 5.963405 6.321713 24 H 5.167744 5.660267 6.534055 5.495128 6.321708 25 C 4.649568 4.294419 5.315307 3.949506 4.715435 26 H 4.774141 4.093773 5.186109 3.839857 4.149368 27 H 5.607201 5.091724 6.088118 4.554507 5.517953 28 C 3.551177 3.227788 4.113156 2.779958 4.084701 29 H 4.110087 3.975516 4.698901 3.387695 5.020685 30 H 3.683463 2.698383 3.593989 1.981318 3.476034 11 12 13 14 15 11 H 0.000000 12 H 1.771650 0.000000 13 C 2.172448 2.168342 0.000000 14 H 2.450239 2.526403 1.105106 0.000000 15 H 2.532721 3.083600 1.106708 1.771334 0.000000 16 C 3.507894 2.780259 1.543349 2.178105 2.175765 17 H 4.334303 3.842992 2.190666 2.634411 2.400973 18 H 3.921033 2.811284 2.189599 2.403126 3.069322 19 C 6.210919 4.855538 4.937346 5.654384 5.508544 20 H 7.049505 5.823885 5.661592 6.424713 6.078452 21 H 6.336663 4.909471 4.866441 5.399314 5.528517 22 C 6.652558 5.139084 5.808543 6.505130 6.495478 23 H 7.356622 5.730335 6.459224 7.025413 7.231610 24 H 7.355221 5.952727 6.588150 7.376359 7.168037 25 C 5.663739 4.120718 5.285710 5.964248 6.057659 26 H 5.078115 3.393438 4.666827 5.194083 5.567299 27 H 6.374728 4.822560 6.234965 6.858166 7.040693 28 C 4.965946 3.771911 4.869160 5.726856 5.448660 29 H 5.821754 4.762664 5.876976 6.771182 6.370404 30 H 4.209148 3.097543 4.546262 5.334330 5.167948 16 17 18 19 20 16 C 0.000000 17 H 1.107678 0.000000 18 H 1.110959 1.770291 0.000000 19 C 3.604812 3.969825 3.510321 0.000000 20 H 4.279052 4.414060 4.324398 1.108349 0.000000 21 H 3.424998 3.686157 3.056492 1.107135 1.770412 22 C 4.683605 5.271935 4.455069 1.546901 2.194165 23 H 5.274678 5.820720 4.837451 2.183635 2.740482 24 H 5.491669 6.021397 5.406903 2.181777 2.348696 25 C 4.511540 5.358660 4.290179 2.554766 3.447546 26 H 3.952808 4.869845 3.538172 2.770724 3.831966 27 H 5.553014 6.430754 5.258363 3.505292 4.306799 28 C 4.375345 5.252163 4.516461 3.116499 3.843886 29 H 5.414476 6.242022 5.603775 3.792099 4.318465 30 H 4.392044 5.387200 4.528568 3.963623 4.795423 21 22 23 24 25 21 H 0.000000 22 C 2.199372 0.000000 23 H 2.362358 1.104147 0.000000 24 H 3.036029 1.105733 1.770532 0.000000 25 C 3.116342 1.540635 2.178399 2.174438 0.000000 26 H 2.972590 2.169247 2.527153 3.083948 1.108153 27 H 4.013279 2.175888 2.460067 2.535211 1.104746 28 C 3.922929 2.583583 3.527338 2.814004 1.546959 29 H 4.715226 3.023706 3.941253 2.855494 2.180689 30 H 4.612919 3.501878 4.330252 3.866997 2.177117 26 27 28 29 30 26 H 0.000000 27 H 1.770952 0.000000 28 C 2.175675 2.177810 0.000000 29 H 3.056922 2.387339 1.104894 0.000000 30 H 2.376344 2.614591 1.107625 1.769145 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7095780 0.7243970 0.6213020 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7635481693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000030 -0.000183 -0.000019 Rot= 1.000000 0.000059 -0.000025 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148569255385E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020156 0.000669675 -0.000366396 2 6 0.000002722 0.000281918 0.000093825 3 6 -0.000309395 0.000529717 -0.000352090 4 6 -0.000227822 0.000606390 0.000561472 5 1 0.000001534 0.000131762 -0.000060295 6 1 -0.000072150 -0.000022498 0.000046586 7 6 0.001482842 0.000118196 0.001682249 8 1 0.000161246 -0.000138748 0.000266277 9 1 0.000253038 0.000152846 0.000196246 10 6 0.001080691 0.000643585 0.000879864 11 1 0.000152491 0.000020586 0.000166537 12 1 0.000116228 0.000204781 0.000013228 13 6 -0.000529220 -0.000444307 -0.000905435 14 1 -0.000094466 -0.000017476 -0.000147662 15 1 -0.000026205 -0.000194908 -0.000046582 16 6 -0.001253645 0.000465775 -0.001928873 17 1 -0.000170498 -0.000101494 -0.000266002 18 1 -0.000169931 0.000193169 -0.000248497 19 6 -0.000176462 0.000263877 0.001550181 20 1 -0.000024947 0.000141273 0.000169003 21 1 -0.000009832 -0.000056487 0.000248697 22 6 -0.000037403 -0.000970342 0.000095333 23 1 0.000058073 -0.000163972 0.000010486 24 1 -0.000072460 -0.000057141 -0.000070621 25 6 -0.000013638 -0.001311642 -0.000281104 26 1 0.000010414 -0.000137369 0.000009485 27 1 -0.000004446 -0.000151389 -0.000058943 28 6 -0.000102210 -0.000542025 -0.000999038 29 1 -0.000023528 -0.000031843 -0.000141465 30 1 -0.000021175 -0.000081909 -0.000116467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928873 RMS 0.000512116 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006251470 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.81970 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722343 -0.940860 -0.843402 2 6 0 -0.841935 -0.705249 -0.946994 3 6 0 -0.517356 0.751927 -0.589612 4 6 0 0.813271 0.584955 -0.683550 5 1 0 1.152340 -1.356585 -1.765587 6 1 0 -1.165150 -0.808228 -2.002302 7 6 0 -1.857566 -1.383333 -0.040415 8 1 0 -2.627920 -1.879910 -0.661402 9 1 0 -1.373847 -2.190407 0.544697 10 6 0 -2.538819 -0.390221 0.921856 11 1 0 -3.496623 -0.819053 1.270356 12 1 0 -1.905516 -0.269425 1.822562 13 6 0 -2.794936 0.994851 0.301890 14 1 0 -3.380358 1.613802 1.005693 15 1 0 -3.416576 0.881301 -0.606659 16 6 0 -1.486341 1.726916 -0.064386 17 1 0 -1.688757 2.537543 -0.791636 18 1 0 -1.062353 2.223783 0.834142 19 6 0 2.075972 1.300053 -0.444750 20 1 0 2.573018 1.555821 -1.401808 21 1 0 1.898833 2.261165 0.075489 22 6 0 2.982144 0.375194 0.401800 23 1 0 3.625893 0.983871 1.060722 24 1 0 3.660058 -0.189491 -0.264726 25 6 0 2.155322 -0.612639 1.246774 26 1 0 1.471468 -0.038279 1.902848 27 1 0 2.826438 -1.178480 1.917476 28 6 0 1.323814 -1.604229 0.399614 29 1 0 1.961372 -2.452906 0.092963 30 1 0 0.520085 -2.033840 1.029491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585310 0.000000 3 C 2.113479 1.535068 0.000000 4 C 1.536857 2.115120 1.344348 0.000000 5 H 1.099158 2.251991 2.935409 2.248410 0.000000 6 H 2.218845 1.108489 2.202138 2.755760 2.393218 7 C 2.737974 1.520918 2.580139 3.379519 3.469361 8 H 3.484136 2.156649 3.374344 4.232947 3.972840 9 H 2.807526 2.171122 3.267654 3.740950 3.523392 10 C 3.748936 2.543867 2.770442 3.842499 4.666997 11 H 4.720433 3.460775 3.847530 4.936007 5.578418 12 H 3.803135 2.998598 2.964580 3.795045 4.838100 13 C 4.174917 2.874764 2.457877 3.762747 5.038324 14 H 5.174708 3.954058 3.388894 4.636657 6.086751 15 H 4.528463 3.043312 2.902155 4.240912 5.217877 16 C 3.549955 2.666399 1.471529 2.641146 4.400534 17 H 4.232655 3.355137 2.145091 3.175598 4.917789 18 H 4.001783 3.435151 2.119070 2.916696 4.947979 19 C 2.648193 3.575984 2.654577 1.470648 3.107319 20 H 3.157567 4.120824 3.294893 2.134288 3.260793 21 H 3.532910 4.166160 2.925428 2.136415 4.127339 22 C 2.896416 4.196448 3.656682 2.434337 3.323373 23 H 3.969997 5.181267 4.465861 3.333536 4.425406 24 H 3.087003 4.582514 4.294486 2.979829 3.146957 25 C 2.555385 3.715474 3.518177 2.638463 3.260942 26 H 2.986257 3.730722 3.285149 2.740638 3.911162 27 H 3.479386 4.678258 4.603577 3.732008 4.049602 28 C 1.531965 2.704069 3.149596 2.495281 2.186053 29 H 2.167546 3.463285 4.108644 3.339118 2.304486 30 H 2.177899 2.743492 3.385008 3.143016 2.944635 6 7 8 9 10 6 H 0.000000 7 C 2.158515 0.000000 8 H 2.255263 1.107095 0.000000 9 H 2.905371 1.108020 1.767422 0.000000 10 C 3.257667 1.541539 2.175734 2.177172 0.000000 11 H 4.018230 2.173255 2.368914 2.629329 1.105775 12 H 3.932943 2.171123 3.047230 2.367654 1.107671 13 C 3.349119 2.579069 3.036458 3.496330 1.538954 14 H 4.452124 3.520803 3.943526 4.325576 2.175161 15 H 3.141854 2.807082 2.872153 3.864421 2.173380 16 C 3.207123 3.132416 3.829990 3.965987 2.561767 17 H 3.596395 3.995760 4.518061 4.923258 3.497207 18 H 4.153200 3.795853 4.639822 4.434623 3.003442 19 C 4.168416 4.778783 5.682051 5.006353 5.101071 20 H 4.463543 5.488360 6.277117 5.779347 5.942841 21 H 4.808990 5.235106 6.179240 5.545006 5.238219 22 C 4.937635 5.168246 6.139113 5.057409 5.597977 23 H 5.962200 6.073260 7.090637 5.944722 6.317522 24 H 5.165718 5.649757 6.523307 5.477138 6.314614 25 C 4.649762 4.284168 5.303444 3.929033 4.710626 26 H 4.774387 4.082636 5.174164 3.817336 4.143502 27 H 5.606650 5.080866 6.073931 4.533312 5.513492 28 C 3.549333 3.219255 4.100971 2.764423 4.082461 29 H 4.107340 3.968132 4.686043 3.375894 5.019308 30 H 3.678846 2.687208 3.576696 1.961255 3.474185 11 12 13 14 15 11 H 0.000000 12 H 1.771621 0.000000 13 C 2.172680 2.168388 0.000000 14 H 2.449968 2.527643 1.105060 0.000000 15 H 2.533928 3.083600 1.106702 1.771313 0.000000 16 C 3.507809 2.778787 1.543534 2.178339 2.175990 17 H 4.334388 3.841886 2.190737 2.635375 2.400566 18 H 3.921071 2.811403 2.189843 2.403050 3.069288 19 C 6.203709 4.843162 4.937243 5.654534 5.510867 20 H 7.044219 5.812517 5.659700 6.422001 6.079677 21 H 6.326642 4.891751 4.866855 5.399464 5.533799 22 C 6.644925 5.130626 5.811077 6.510012 6.497442 23 H 7.350150 5.722555 6.465524 7.034727 7.237890 24 H 7.346489 5.944643 6.587160 7.377892 7.165352 25 C 5.655762 4.115791 5.289791 5.971508 6.059135 26 H 5.068686 3.385838 4.672540 5.203314 5.571017 27 H 6.366243 4.819417 6.239659 6.866768 7.041959 28 C 4.960978 3.772938 4.871230 5.731692 5.446260 29 H 5.817684 4.765704 5.878193 6.775343 6.366218 30 H 4.203293 3.102526 4.548818 5.340348 5.164527 16 17 18 19 20 16 C 0.000000 17 H 1.107692 0.000000 18 H 1.110854 1.770305 0.000000 19 C 3.607903 3.978052 3.512539 0.000000 20 H 4.277425 4.415746 4.319904 1.108346 0.000000 21 H 3.429926 3.701228 3.057054 1.107142 1.770435 22 C 4.691678 5.283688 4.467903 1.546983 2.194143 23 H 5.287052 5.838718 4.854727 2.183729 2.738563 24 H 5.495287 6.026954 5.415956 2.181852 2.349622 25 C 4.522651 5.371751 4.309176 2.554592 3.448431 26 H 3.966681 4.886934 3.560802 2.769074 3.830837 27 H 5.564995 6.444773 5.279366 3.505201 4.307931 28 C 4.382785 5.258226 4.531699 3.116657 3.845978 29 H 5.420553 6.245842 5.618157 3.793016 4.321844 30 H 4.400636 5.393795 4.546387 3.963459 4.797021 21 22 23 24 25 21 H 0.000000 22 C 2.199302 0.000000 23 H 2.363240 1.104119 0.000000 24 H 3.037001 1.105756 1.770525 0.000000 25 C 3.113912 1.540594 2.178540 2.174378 0.000000 26 H 2.968051 2.169388 2.528935 3.084019 1.108142 27 H 4.010552 2.176102 2.459454 2.536736 1.104723 28 C 3.921349 2.582281 3.526314 2.810848 1.546717 29 H 4.714518 3.022500 3.939368 2.852459 2.180706 30 H 4.610655 3.501310 4.330542 3.864719 2.177389 26 27 28 29 30 26 H 0.000000 27 H 1.770936 0.000000 28 C 2.175710 2.177853 0.000000 29 H 3.057142 2.387750 1.104883 0.000000 30 H 2.377004 2.615229 1.107831 1.769183 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096460 0.7249429 0.6213531 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8047096256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000032 -0.000172 -0.000018 Rot= 1.000000 0.000055 -0.000025 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145694559708E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023301 0.000614790 -0.000341844 2 6 -0.000001727 0.000235767 0.000101017 3 6 -0.000303465 0.000475303 -0.000349839 4 6 -0.000227367 0.000551771 0.000542060 5 1 0.000000220 0.000124900 -0.000057460 6 1 -0.000067915 -0.000026644 0.000045948 7 6 0.001381852 0.000138432 0.001607764 8 1 0.000151835 -0.000126515 0.000254551 9 1 0.000234445 0.000147778 0.000186334 10 6 0.001008895 0.000655665 0.000830365 11 1 0.000143112 0.000025906 0.000157465 12 1 0.000107539 0.000197370 0.000010823 13 6 -0.000495413 -0.000392552 -0.000858612 14 1 -0.000086715 -0.000013487 -0.000139339 15 1 -0.000025133 -0.000181305 -0.000041544 16 6 -0.001178631 0.000428703 -0.001865045 17 1 -0.000158974 -0.000100780 -0.000254990 18 1 -0.000160136 0.000181801 -0.000242296 19 6 -0.000216481 0.000270412 0.001523912 20 1 -0.000028642 0.000141527 0.000168848 21 1 -0.000018438 -0.000057096 0.000243028 22 6 -0.000045671 -0.000878251 0.000102879 23 1 0.000051327 -0.000151240 0.000012354 24 1 -0.000067446 -0.000044608 -0.000067138 25 6 0.000034678 -0.001278260 -0.000287387 26 1 0.000014034 -0.000138383 0.000011001 27 1 0.000003200 -0.000146808 -0.000062069 28 6 -0.000042616 -0.000541412 -0.000978393 29 1 -0.000016543 -0.000029733 -0.000139822 30 1 -0.000013123 -0.000083051 -0.000112574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865045 RMS 0.000489209 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006486874 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.99508 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722452 -0.937942 -0.845033 2 6 0 -0.841898 -0.704143 -0.946500 3 6 0 -0.518811 0.754091 -0.591354 4 6 0 0.812149 0.587540 -0.680925 5 1 0 1.152411 -1.349536 -1.769162 6 1 0 -1.169087 -0.809888 -2.000009 7 6 0 -1.850976 -1.382547 -0.032628 8 1 0 -2.620385 -1.887720 -0.647606 9 1 0 -1.360056 -2.182860 0.556206 10 6 0 -2.534006 -0.386999 0.925831 11 1 0 -3.488971 -0.817799 1.279513 12 1 0 -1.898808 -0.257995 1.824070 13 6 0 -2.797304 0.993073 0.297760 14 1 0 -3.385398 1.613493 0.997961 15 1 0 -3.418693 0.870980 -0.609844 16 6 0 -1.492006 1.728902 -0.073440 17 1 0 -1.698122 2.532698 -0.807224 18 1 0 -1.070920 2.234848 0.821251 19 6 0 2.074788 1.301380 -0.437300 20 1 0 2.571486 1.564325 -1.392588 21 1 0 1.897387 2.258598 0.090008 22 6 0 2.981893 0.371044 0.402350 23 1 0 3.628972 0.975538 1.061819 24 1 0 3.656538 -0.192083 -0.268835 25 6 0 2.155609 -0.618863 1.245346 26 1 0 1.472337 -0.046354 1.903622 27 1 0 2.826916 -1.187050 1.913837 28 6 0 1.323730 -1.606908 0.394848 29 1 0 1.960689 -2.454768 0.084744 30 1 0 0.519587 -2.038783 1.023015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584976 0.000000 3 C 2.113779 1.535240 0.000000 4 C 1.536903 2.115383 1.344328 0.000000 5 H 1.099222 2.251794 2.933507 2.247732 0.000000 6 H 2.219974 1.108204 2.202998 2.760088 2.394549 7 C 2.734996 1.521063 2.579159 3.375465 3.469434 8 H 3.480749 2.157130 3.376232 4.232058 3.972597 9 H 2.801808 2.170994 3.263475 3.731499 3.523387 10 C 3.747534 2.543508 2.768563 3.837726 4.666812 11 H 4.718497 3.460499 3.846145 4.931322 5.578495 12 H 3.802294 2.998694 2.960233 3.786716 4.838669 13 C 4.174143 2.872688 2.457471 3.761706 5.035895 14 H 5.175025 3.952437 3.388483 4.635800 6.085082 15 H 4.525107 3.038787 2.902295 4.240922 5.212457 16 C 3.551230 2.665442 1.471597 2.642135 4.398317 17 H 4.231542 3.351068 2.144951 3.178215 4.911477 18 H 4.007403 3.437305 2.119650 2.918237 4.949874 19 C 2.647569 3.576096 2.655186 1.470775 3.106765 20 H 3.159127 4.122637 3.293690 2.134441 3.262847 21 H 3.531663 4.166038 2.926741 2.136473 4.126758 22 C 2.893871 4.194855 3.659113 2.434779 3.320070 23 H 3.968041 5.181057 4.470585 3.334995 4.421965 24 H 3.081749 4.577922 4.293345 2.977949 3.140276 25 C 2.554493 3.714365 3.522924 2.640230 3.259992 26 H 2.985359 3.729822 3.290941 2.741816 3.910241 27 H 3.478820 4.677064 4.608460 3.733798 4.049056 28 C 1.531782 2.702618 3.153073 2.496919 2.185985 29 H 2.167597 3.461596 4.111180 3.340813 2.304738 30 H 2.177753 2.741148 3.388894 3.144293 2.944789 6 7 8 9 10 6 H 0.000000 7 C 2.159513 0.000000 8 H 2.257650 1.106972 0.000000 9 H 2.907878 1.108255 1.767682 0.000000 10 C 3.256129 1.541522 2.176081 2.177131 0.000000 11 H 4.017112 2.173404 2.369169 2.630370 1.105730 12 H 3.932004 2.171229 3.047271 2.367032 1.107679 13 C 3.343875 2.578423 3.037101 3.495572 1.538959 14 H 4.446643 3.520345 3.943556 4.325443 2.175325 15 H 3.133465 2.805228 2.872133 3.863107 2.173356 16 C 3.203342 3.132354 3.831822 3.964309 2.561511 17 H 3.588244 3.994059 4.518423 4.920337 3.496685 18 H 4.152055 3.797781 4.642623 4.435086 3.004269 19 C 4.173996 4.772719 5.679722 4.992508 5.094087 20 H 4.471883 5.485592 6.279104 5.770287 5.937068 21 H 4.815293 5.227160 6.176269 5.527642 5.228291 22 C 4.939289 5.159546 6.131064 5.039705 5.592299 23 H 5.965225 6.065329 7.083421 5.926341 6.313264 24 H 5.163846 5.639655 6.512943 5.459863 6.307777 25 C 4.649992 4.274243 5.291822 3.909079 4.706202 26 H 4.774772 4.071718 5.162342 3.795081 4.137983 27 H 5.606111 5.070465 6.060117 4.512819 5.509603 28 C 3.547494 3.211204 4.089206 2.749629 4.080716 29 H 4.104549 3.961341 4.673769 3.365049 5.018503 30 H 3.674299 2.676676 3.559946 1.942093 3.473077 11 12 13 14 15 11 H 0.000000 12 H 1.771593 0.000000 13 C 2.172901 2.168429 0.000000 14 H 2.449731 2.528809 1.105015 0.000000 15 H 2.535071 3.083597 1.106696 1.771290 0.000000 16 C 3.507711 2.777371 1.543709 2.178567 2.176208 17 H 4.334449 3.840827 2.190808 2.636386 2.400131 18 H 3.921176 2.811638 2.190080 2.402939 3.069235 19 C 6.196272 4.830622 4.936866 5.654292 5.513016 20 H 7.038735 5.800971 5.657518 6.418848 6.080762 21 H 6.316011 4.873531 4.866707 5.398922 5.538590 22 C 6.637383 5.122326 5.813517 6.514663 6.499383 23 H 7.343607 5.714804 6.471563 7.043611 7.243961 24 H 7.338066 5.936874 6.586175 7.379278 7.162771 25 C 5.648188 4.111380 5.294110 5.978911 6.060875 26 H 5.059567 3.378719 4.678572 5.212764 5.575051 27 H 6.358392 4.817019 6.244717 6.875662 7.043585 28 C 4.956553 3.774519 4.873627 5.736778 5.444255 29 H 5.814287 4.769359 5.879751 6.779776 6.362452 30 H 4.198230 3.108300 4.551912 5.346836 5.161685 16 17 18 19 20 16 C 0.000000 17 H 1.107705 0.000000 18 H 1.110750 1.770319 0.000000 19 C 3.610704 3.985954 3.514369 0.000000 20 H 4.275419 4.417007 4.314836 1.108343 0.000000 21 H 3.434425 3.715890 3.057144 1.107155 1.770456 22 C 4.699567 5.295126 4.480462 1.547054 2.194118 23 H 5.299131 5.856279 4.871625 2.183809 2.736615 24 H 5.498715 6.032137 5.424679 2.181914 2.350559 25 C 4.533905 5.384851 4.328281 2.554440 3.449342 26 H 3.980909 4.904284 3.583792 2.767535 3.829806 27 H 5.577198 6.458844 5.300590 3.505114 4.309032 28 C 4.390363 5.264304 4.547005 3.116841 3.848187 29 H 5.426713 6.249585 5.632547 3.793968 4.325354 30 H 4.409554 5.400596 4.564465 3.963314 4.798731 21 22 23 24 25 21 H 0.000000 22 C 2.199221 0.000000 23 H 2.364117 1.104093 0.000000 24 H 3.037963 1.105779 1.770519 0.000000 25 C 3.111474 1.540554 2.178668 2.174322 0.000000 26 H 2.963557 2.169516 2.530607 3.084079 1.108131 27 H 4.007851 2.176297 2.458864 2.538167 1.104704 28 C 3.919713 2.581058 3.525340 2.807882 1.546481 29 H 4.713794 3.021415 3.937618 2.849678 2.180719 30 H 4.608288 3.500778 4.330810 3.862595 2.177653 26 27 28 29 30 26 H 0.000000 27 H 1.770925 0.000000 28 C 2.175733 2.177884 0.000000 29 H 3.057330 2.388104 1.104874 0.000000 30 H 2.377599 2.615871 1.108042 1.769229 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096907 0.7254611 0.6213815 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8425318000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000033 -0.000161 -0.000017 Rot= 1.000000 0.000051 -0.000026 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142948867539E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025753 0.000563174 -0.000317981 2 6 -0.000005658 0.000193668 0.000108052 3 6 -0.000296813 0.000424815 -0.000345457 4 6 -0.000226134 0.000500701 0.000523215 5 1 -0.000001062 0.000118323 -0.000054654 6 1 -0.000063818 -0.000030164 0.000045288 7 6 0.001284700 0.000155940 0.001534533 8 1 0.000142576 -0.000114942 0.000242903 9 1 0.000216574 0.000142431 0.000176647 10 6 0.000939338 0.000663827 0.000782298 11 1 0.000133982 0.000030577 0.000148627 12 1 0.000099224 0.000189882 0.000008610 13 6 -0.000463889 -0.000344164 -0.000813547 14 1 -0.000079487 -0.000009766 -0.000131367 15 1 -0.000024159 -0.000168335 -0.000036891 16 6 -0.001107027 0.000393816 -0.001800369 17 1 -0.000148027 -0.000099825 -0.000244026 18 1 -0.000150783 0.000170860 -0.000235868 19 6 -0.000250987 0.000274018 0.001493785 20 1 -0.000031946 0.000140829 0.000168161 21 1 -0.000025905 -0.000057625 0.000236668 22 6 -0.000052046 -0.000791869 0.000109573 23 1 0.000045110 -0.000139104 0.000014038 24 1 -0.000062569 -0.000033123 -0.000063572 25 6 0.000078753 -0.001242956 -0.000292564 26 1 0.000017306 -0.000138821 0.000012118 27 1 0.000010071 -0.000141981 -0.000064699 28 6 0.000012449 -0.000538800 -0.000956864 29 1 -0.000010036 -0.000027539 -0.000137944 30 1 -0.000005491 -0.000083846 -0.000108711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800369 RMS 0.000467205 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006730789 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.17046 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722576 -0.935144 -0.846620 2 6 0 -0.841881 -0.703194 -0.945947 3 6 0 -0.520301 0.756107 -0.593150 4 6 0 0.810983 0.589991 -0.678272 5 1 0 1.152413 -1.342552 -1.772744 6 1 0 -1.172967 -0.811829 -1.997650 7 6 0 -1.844567 -1.381644 -0.024850 8 1 0 -2.613019 -1.895197 -0.633841 9 1 0 -1.346692 -2.175249 0.567653 10 6 0 -2.529319 -0.383591 0.929751 11 1 0 -3.481493 -0.816210 1.288569 12 1 0 -1.892294 -0.246477 1.825501 13 6 0 -2.799628 0.991451 0.293663 14 1 0 -3.390240 1.613378 0.990331 15 1 0 -3.420836 0.860944 -0.612884 16 6 0 -1.497577 1.730807 -0.082586 17 1 0 -1.707276 2.527686 -0.822892 18 1 0 -1.079337 2.245788 0.808151 19 6 0 2.073383 1.302780 -0.429661 20 1 0 2.569721 1.573185 -1.383047 21 1 0 1.895438 2.255922 0.104836 22 6 0 2.981605 0.367131 0.402959 23 1 0 3.631817 0.967524 1.063053 24 1 0 3.653152 -0.194122 -0.272926 25 6 0 2.156127 -0.625195 1.243826 26 1 0 1.473423 -0.054806 1.904510 27 1 0 2.827824 -1.195735 1.909890 28 6 0 1.323915 -1.609694 0.389969 29 1 0 1.960368 -2.456595 0.076252 30 1 0 0.519499 -2.044008 1.016479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584675 0.000000 3 C 2.114076 1.535395 0.000000 4 C 1.536942 2.115641 1.344305 0.000000 5 H 1.099293 2.251573 2.931515 2.247034 0.000000 6 H 2.221071 1.107925 2.203863 2.764401 2.395754 7 C 2.732196 1.521214 2.578105 3.371387 3.469661 8 H 3.477525 2.157594 3.377949 4.231067 3.972530 9 H 2.796409 2.170890 3.259330 3.722156 3.523686 10 C 3.746268 2.543194 2.766639 3.832912 4.666715 11 H 4.716712 3.460258 3.844698 4.926583 5.578687 12 H 3.801583 2.998813 2.955910 3.778394 4.839316 13 C 4.173480 2.870754 2.457063 3.760630 5.033511 14 H 5.175385 3.950925 3.388049 4.634850 6.083403 15 H 4.521994 3.034546 2.902496 4.240989 5.207233 16 C 3.552482 2.664525 1.471661 2.643058 4.395977 17 H 4.230358 3.347034 2.144804 3.180755 4.904975 18 H 4.012915 3.439439 2.120216 2.919662 4.951556 19 C 2.647043 3.576206 2.655706 1.470894 3.106419 20 H 3.160918 4.124559 3.292383 2.134604 3.265294 21 H 3.530407 4.165745 2.927870 2.136499 4.126307 22 C 2.891466 4.193351 3.661541 2.435226 3.317023 23 H 3.966192 5.180865 4.475242 3.336443 4.418783 24 H 3.076770 4.573559 4.292224 2.976082 3.134014 25 C 2.553645 3.713387 3.527852 2.642074 3.259101 26 H 2.984541 3.729095 3.297092 2.743238 3.909416 27 H 3.478265 4.676017 4.613549 3.735646 4.048500 28 C 1.531594 2.701312 3.156686 2.498570 2.185887 29 H 2.167634 3.460044 4.113790 3.342466 2.304923 30 H 2.177604 2.739024 3.393042 3.145647 2.944891 6 7 8 9 10 6 H 0.000000 7 C 2.160480 0.000000 8 H 2.259959 1.106853 0.000000 9 H 2.910304 1.108489 1.767936 0.000000 10 C 3.254651 1.541512 2.176414 2.177099 0.000000 11 H 4.016036 2.173548 2.369413 2.631364 1.105688 12 H 3.931098 2.171332 3.047308 2.366437 1.107686 13 C 3.338856 2.577823 3.037733 3.494865 1.538965 14 H 4.441391 3.519922 3.943615 4.325325 2.175486 15 H 3.125485 2.803499 2.872163 3.861892 2.173337 16 C 3.199662 3.132266 3.833537 3.962682 2.561249 17 H 3.580209 3.992315 4.518628 4.917441 3.496147 18 H 4.150940 3.799702 4.645350 4.435638 3.005140 19 C 4.179587 4.766585 5.677245 4.978778 5.086915 20 H 4.480372 5.482850 6.281065 5.761447 5.931122 21 H 4.821478 5.218845 6.172813 5.510071 5.217852 22 C 4.940985 5.151036 6.123145 5.022448 5.586714 23 H 5.968245 6.057468 7.076200 5.908300 6.308952 24 H 5.162137 5.629980 6.502986 5.443334 6.301212 25 C 4.650254 4.264658 5.280464 3.889681 4.702171 26 H 4.775281 4.061033 5.150658 3.773131 4.132819 27 H 5.605584 5.060536 6.046701 4.493065 5.506290 28 C 3.545664 3.203648 4.077886 2.735611 4.079474 29 H 4.101720 3.955158 4.662110 3.355187 5.018276 30 H 3.669833 2.666815 3.543779 1.923887 3.472722 11 12 13 14 15 11 H 0.000000 12 H 1.771566 0.000000 13 C 2.173112 2.168466 0.000000 14 H 2.449525 2.529903 1.104971 0.000000 15 H 2.536149 3.083592 1.106689 1.771268 0.000000 16 C 3.507604 2.776013 1.543874 2.178787 2.176420 17 H 4.334484 3.839816 2.190878 2.637442 2.399670 18 H 3.921350 2.811989 2.190311 2.402791 3.069161 19 C 6.188625 4.817939 4.936229 5.653673 5.515000 20 H 7.033059 5.789258 5.655057 6.415268 6.081711 21 H 6.304808 4.854852 4.866024 5.397718 5.542910 22 C 6.629950 5.114199 5.815873 6.519091 6.501311 23 H 7.337012 5.707094 6.477347 7.052071 7.249831 24 H 7.329967 5.929427 6.585209 7.380532 7.160310 25 C 5.641032 4.107491 5.298666 5.986456 6.062879 26 H 5.050773 3.372095 4.684917 5.222431 5.579395 27 H 6.351185 4.815363 6.250135 6.884840 7.045571 28 C 4.952680 3.776654 4.876355 5.742115 5.442649 29 H 5.811576 4.773625 5.881653 6.784484 6.359114 30 H 4.193979 3.114864 4.555555 5.353804 5.159439 16 17 18 19 20 16 C 0.000000 17 H 1.107719 0.000000 18 H 1.110649 1.770332 0.000000 19 C 3.613229 3.993546 3.515833 0.000000 20 H 4.273050 4.417867 4.309219 1.108339 0.000000 21 H 3.438521 3.730159 3.056802 1.107173 1.770475 22 C 4.707276 5.306253 4.492748 1.547114 2.194090 23 H 5.310911 5.873399 4.888140 2.183875 2.734644 24 H 5.501963 6.036960 5.433079 2.181961 2.351503 25 C 4.545291 5.397950 4.347480 2.554309 3.450275 26 H 3.995474 4.921873 3.607121 2.766107 3.828871 27 H 5.589607 6.472951 5.322013 3.505033 4.310100 28 C 4.398077 5.270395 4.562372 3.117050 3.850498 29 H 5.432951 6.253249 5.646936 3.794947 4.328971 30 H 4.418798 5.407606 4.582797 3.963189 4.800543 21 22 23 24 25 21 H 0.000000 22 C 2.199129 0.000000 23 H 2.364987 1.104071 0.000000 24 H 3.038911 1.105803 1.770513 0.000000 25 C 3.109034 1.540514 2.178783 2.174269 0.000000 26 H 2.959120 2.169632 2.532168 3.084130 1.108121 27 H 4.005184 2.176474 2.458298 2.539504 1.104687 28 C 3.918026 2.579911 3.524416 2.805106 1.546250 29 H 4.713051 3.020445 3.936002 2.847144 2.180728 30 H 4.605833 3.500281 4.331053 3.860625 2.177905 26 27 28 29 30 26 H 0.000000 27 H 1.770918 0.000000 28 C 2.175745 2.177904 0.000000 29 H 3.057488 2.388405 1.104867 0.000000 30 H 2.378128 2.616508 1.108255 1.769281 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097156 0.7259488 0.6213863 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8768496426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000035 -0.000150 -0.000017 Rot= 1.000000 0.000048 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140327465939E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027563 0.000514758 -0.000294752 2 6 -0.000009095 0.000155515 0.000114793 3 6 -0.000289491 0.000378148 -0.000339094 4 6 -0.000224131 0.000453099 0.000504912 5 1 -0.000002298 0.000112016 -0.000051862 6 1 -0.000059851 -0.000033084 0.000044593 7 6 0.001191321 0.000170843 0.001462386 8 1 0.000133468 -0.000103998 0.000231322 9 1 0.000199431 0.000136828 0.000167168 10 6 0.000872260 0.000668216 0.000735716 11 1 0.000125146 0.000034623 0.000140055 12 1 0.000091317 0.000182339 0.000006564 13 6 -0.000434517 -0.000299216 -0.000770223 14 1 -0.000072768 -0.000006333 -0.000123750 15 1 -0.000023255 -0.000156006 -0.000032611 16 6 -0.001038755 0.000360992 -0.001734891 17 1 -0.000137639 -0.000098640 -0.000233112 18 1 -0.000141866 0.000160324 -0.000229218 19 6 -0.000280210 0.000274911 0.001460014 20 1 -0.000034865 0.000139254 0.000166947 21 1 -0.000032278 -0.000058062 0.000229685 22 6 -0.000056655 -0.000711187 0.000115294 23 1 0.000039418 -0.000127586 0.000015515 24 1 -0.000057862 -0.000022675 -0.000059960 25 6 0.000118710 -0.001205772 -0.000296594 26 1 0.000020256 -0.000138686 0.000012870 27 1 0.000016195 -0.000136925 -0.000066849 28 6 0.000062817 -0.000534148 -0.000934249 29 1 -0.000004042 -0.000025280 -0.000135799 30 1 0.000001677 -0.000084271 -0.000104871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734891 RMS 0.000446007 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006985338 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.34584 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722715 -0.932465 -0.848160 2 6 0 -0.841884 -0.702398 -0.945331 3 6 0 -0.521822 0.757977 -0.594991 4 6 0 0.809774 0.592309 -0.675590 5 1 0 1.152341 -1.335635 -1.776326 6 1 0 -1.176784 -0.814035 -1.995224 7 6 0 -1.838349 -1.380627 -0.017090 8 1 0 -2.605839 -1.902333 -0.620127 9 1 0 -1.333776 -2.167595 0.579023 10 6 0 -2.524763 -0.380005 0.933613 11 1 0 -3.474195 -0.814296 1.297516 12 1 0 -1.885977 -0.234885 1.826853 13 6 0 -2.801911 0.989985 0.289600 14 1 0 -3.394889 1.613455 0.982803 15 1 0 -3.423008 0.851195 -0.615784 16 6 0 -1.503055 1.732632 -0.091813 17 1 0 -1.716220 2.522510 -0.838623 18 1 0 -1.087603 2.256599 0.794856 19 6 0 2.071766 1.304243 -0.421846 20 1 0 2.567725 1.582365 -1.373200 21 1 0 1.893008 2.253135 0.119941 22 6 0 2.981285 0.363452 0.403625 23 1 0 3.634434 0.959836 1.064423 24 1 0 3.649908 -0.195618 -0.276989 25 6 0 2.156876 -0.631625 1.242215 26 1 0 1.474723 -0.063622 1.905501 27 1 0 2.829156 -1.204519 1.905642 28 6 0 1.324371 -1.612583 0.384982 29 1 0 1.960412 -2.458379 0.067492 30 1 0 0.519830 -2.049511 1.009889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584406 0.000000 3 C 2.114370 1.535536 0.000000 4 C 1.536976 2.115892 1.344280 0.000000 5 H 1.099371 2.251327 2.929433 2.246317 0.000000 6 H 2.222134 1.107653 2.204733 2.768691 2.396832 7 C 2.729575 1.521371 2.576983 3.367292 3.470038 8 H 3.474466 2.158040 3.379497 4.229979 3.972638 9 H 2.791336 2.170810 3.255234 3.712941 3.524288 10 C 3.745136 2.542922 2.764672 3.828063 4.666701 11 H 4.715076 3.460050 3.843193 4.921796 5.578991 12 H 3.800998 2.998950 2.951614 3.770085 4.840034 13 C 4.172925 2.868958 2.456652 3.759522 5.031169 14 H 5.175789 3.949520 3.387594 4.633810 6.081712 15 H 4.519121 3.030586 2.902757 4.241113 5.202201 16 C 3.553710 2.663647 1.471720 2.643920 4.393515 17 H 4.229107 3.343035 2.144650 3.183222 4.898286 18 H 4.018319 3.441554 2.120767 2.920978 4.953027 19 C 2.646610 3.576311 2.656141 1.471006 3.106270 20 H 3.162925 4.126578 3.290976 2.134774 3.268110 21 H 3.529143 4.165286 2.928827 2.136494 4.125977 22 C 2.889205 4.191937 3.663965 2.435681 3.314230 23 H 3.964452 5.180690 4.479828 3.337877 4.415861 24 H 3.072074 4.569431 4.291130 2.974235 3.128177 25 C 2.552839 3.712536 3.532951 2.643989 3.258268 26 H 2.983798 3.728531 3.303585 2.744892 3.908682 27 H 3.477720 4.675116 4.618832 3.737547 4.047937 28 C 1.531401 2.700153 3.160432 2.500234 2.185760 29 H 2.167655 3.458633 4.116469 3.344075 2.305038 30 H 2.177453 2.737127 3.397450 3.147082 2.944943 6 7 8 9 10 6 H 0.000000 7 C 2.161413 0.000000 8 H 2.262184 1.106739 0.000000 9 H 2.912648 1.108721 1.768182 0.000000 10 C 3.253231 1.541507 2.176732 2.177076 0.000000 11 H 4.015001 2.173686 2.369646 2.632308 1.105647 12 H 3.930221 2.171432 3.047342 2.365877 1.107694 13 C 3.334058 2.577268 3.038346 3.494209 1.538973 14 H 4.436366 3.519535 3.943697 4.325224 2.175643 15 H 3.117911 2.801894 2.872229 3.860770 2.173322 16 C 3.196082 3.132154 3.835129 3.961117 2.560981 17 H 3.572290 3.990528 4.518672 4.914578 3.495592 18 H 4.149855 3.801617 4.648003 4.436291 3.006055 19 C 4.185176 4.760394 5.674630 4.965191 5.079571 20 H 4.488986 5.480132 6.282993 5.752833 5.925008 21 H 4.827533 5.210185 6.168892 5.492335 5.206937 22 C 4.942721 5.142732 6.115374 5.005669 5.581235 23 H 5.971254 6.049693 7.068997 5.890633 6.304601 24 H 5.160594 5.620744 6.493457 5.427574 6.294928 25 C 4.650545 4.255429 5.269389 3.870876 4.698542 26 H 4.775904 4.050593 5.139128 3.751521 4.128020 27 H 5.605068 5.051091 6.033707 4.474085 5.503555 28 C 3.543844 3.196602 4.067031 2.722395 4.078735 29 H 4.098861 3.949594 4.651092 3.346326 5.018625 30 H 3.665461 2.657649 3.528231 1.906684 3.473127 11 12 13 14 15 11 H 0.000000 12 H 1.771540 0.000000 13 C 2.173313 2.168499 0.000000 14 H 2.449348 2.530927 1.104929 0.000000 15 H 2.537163 3.083587 1.106681 1.771246 0.000000 16 C 3.507488 2.774712 1.544030 2.178999 2.176625 17 H 4.334495 3.838855 2.190947 2.638543 2.399183 18 H 3.921592 2.812456 2.190536 2.402608 3.069068 19 C 6.180784 4.805131 4.935346 5.652695 5.516829 20 H 7.027198 5.777387 5.652328 6.411278 6.082529 21 H 6.293067 4.835754 4.864833 5.395885 5.546778 22 C 6.622640 5.106254 5.818153 6.523308 6.503234 23 H 7.330381 5.699438 6.482885 7.060117 7.255506 24 H 7.322204 5.922307 6.584273 7.381665 7.157984 25 C 5.634305 4.104128 5.303458 5.994145 6.065148 26 H 5.042316 3.365980 4.691569 5.232310 5.584042 27 H 6.344630 4.814445 6.255906 6.894298 7.047915 28 C 4.949365 3.779336 4.879412 5.747706 5.441446 29 H 5.809555 4.778492 5.883899 6.789468 6.356206 30 H 4.190552 3.122212 4.559749 5.361257 5.157798 16 17 18 19 20 16 C 0.000000 17 H 1.107733 0.000000 18 H 1.110551 1.770345 0.000000 19 C 3.615492 4.000839 3.516953 0.000000 20 H 4.270338 4.418351 4.303078 1.108333 0.000000 21 H 3.442239 3.744053 3.056070 1.107196 1.770493 22 C 4.714808 5.317073 4.504766 1.547164 2.194057 23 H 5.322395 5.890079 4.904273 2.183928 2.732657 24 H 5.505040 6.041439 5.441161 2.181994 2.352450 25 C 4.556801 5.411038 4.366763 2.554198 3.451224 26 H 4.010355 4.939677 3.630767 2.764789 3.828029 27 H 5.602208 6.487078 5.343612 3.504958 4.311134 28 C 4.405920 5.276495 4.577793 3.117282 3.852898 29 H 5.439261 6.256830 5.661314 3.795943 4.332671 30 H 4.428365 5.414822 4.601377 3.963085 4.802449 21 22 23 24 25 21 H 0.000000 22 C 2.199028 0.000000 23 H 2.365847 1.104052 0.000000 24 H 3.039842 1.105826 1.770508 0.000000 25 C 3.106601 1.540475 2.178885 2.174219 0.000000 26 H 2.954750 2.169736 2.533620 3.084172 1.108111 27 H 4.002559 2.176633 2.457755 2.540747 1.104673 28 C 3.916296 2.578843 3.523545 2.802520 1.546024 29 H 4.712288 3.019586 3.934516 2.844847 2.180734 30 H 4.603302 3.499816 4.331271 3.858804 2.178141 26 27 28 29 30 26 H 0.000000 27 H 1.770914 0.000000 28 C 2.175745 2.177912 0.000000 29 H 3.057619 2.388656 1.104862 0.000000 30 H 2.378592 2.617131 1.108468 1.769340 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097251 0.7264033 0.6213669 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9075294342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000036 -0.000139 -0.000018 Rot= 1.000000 0.000044 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137826147132E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.34D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028777 0.000469465 -0.000272116 2 6 -0.000012059 0.000121187 0.000121084 3 6 -0.000281548 0.000335188 -0.000330924 4 6 -0.000221393 0.000408866 0.000487109 5 1 -0.000003472 0.000105963 -0.000049075 6 1 -0.000056009 -0.000035432 0.000043846 7 6 0.001101709 0.000183247 0.001391204 8 1 0.000124523 -0.000093665 0.000219809 9 1 0.000183035 0.000131006 0.000157888 10 6 0.000807856 0.000668977 0.000690651 11 1 0.000116641 0.000038068 0.000131772 12 1 0.000083837 0.000174755 0.000004661 13 6 -0.000407141 -0.000257730 -0.000728592 14 1 -0.000066542 -0.000003204 -0.000116486 15 1 -0.000022397 -0.000144320 -0.000028687 16 6 -0.000973711 0.000330118 -0.001668670 17 1 -0.000127789 -0.000097236 -0.000222249 18 1 -0.000133377 0.000150173 -0.000222350 19 6 -0.000304384 0.000273323 0.001422846 20 1 -0.000037415 0.000136880 0.000165213 21 1 -0.000037608 -0.000058395 0.000222148 22 6 -0.000059639 -0.000636156 0.000119922 23 1 0.000034241 -0.000116701 0.000016769 24 1 -0.000053356 -0.000013247 -0.000056336 25 6 0.000154656 -0.001166785 -0.000299438 26 1 0.000022915 -0.000137982 0.000013297 27 1 0.000021602 -0.000131659 -0.000068538 28 6 0.000108317 -0.000527432 -0.000910352 29 1 0.000001401 -0.000022976 -0.000133360 30 1 0.000008330 -0.000084298 -0.000101046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668670 RMS 0.000425521 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007253312 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.52122 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722866 -0.929904 -0.849648 2 6 0 -0.841905 -0.701750 -0.944650 3 6 0 -0.523372 0.759704 -0.596871 4 6 0 0.808524 0.594497 -0.672877 5 1 0 1.152193 -1.328785 -1.779905 6 1 0 -1.180536 -0.816494 -1.992731 7 6 0 -1.832328 -1.379501 -0.009355 8 1 0 -2.598858 -1.909120 -0.606485 9 1 0 -1.321324 -2.159919 0.590303 10 6 0 -2.520345 -0.376250 0.937414 11 1 0 -3.467086 -0.812065 1.306348 12 1 0 -1.879860 -0.223233 1.828125 13 6 0 -2.804157 0.988672 0.285570 14 1 0 -3.399351 1.613723 0.975378 15 1 0 -3.425210 0.841735 -0.618547 16 6 0 -1.508440 1.734376 -0.101111 17 1 0 -1.724953 2.517178 -0.854402 18 1 0 -1.095720 2.267276 0.781380 19 6 0 2.069946 1.305761 -0.413868 20 1 0 2.565503 1.591833 -1.363065 21 1 0 1.890123 2.250236 0.135289 22 6 0 2.980939 0.360006 0.404347 23 1 0 3.636830 0.952476 1.065922 24 1 0 3.646811 -0.196583 -0.281018 25 6 0 2.157855 -0.638144 1.240513 26 1 0 1.476236 -0.072783 1.906583 27 1 0 2.830905 -1.213386 1.901102 28 6 0 1.325095 -1.615568 0.379892 29 1 0 1.960820 -2.460112 0.058472 30 1 0 0.520581 -2.055284 1.003252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584167 0.000000 3 C 2.114658 1.535663 0.000000 4 C 1.537004 2.116135 1.344253 0.000000 5 H 1.099457 2.251055 2.927264 2.245580 0.000000 6 H 2.223160 1.107389 2.205604 2.772953 2.397782 7 C 2.727132 1.521533 2.575799 3.363187 3.470560 8 H 3.471576 2.158468 3.380881 4.228800 3.972919 9 H 2.786594 2.170756 3.251201 3.703873 3.525188 10 C 3.744134 2.542691 2.762666 3.823186 4.666763 11 H 4.713587 3.459876 3.841635 4.916969 5.579399 12 H 3.800531 2.999102 2.947343 3.761794 4.840813 13 C 4.172475 2.867299 2.456239 3.758385 5.028866 14 H 5.176237 3.948222 3.387118 4.632685 6.080007 15 H 4.516485 3.026905 2.903078 4.241294 5.197357 16 C 3.554915 2.662807 1.471775 2.644723 4.390930 17 H 4.227791 3.339074 2.144489 3.185617 4.891416 18 H 4.023614 3.443649 2.121304 2.922191 4.954286 19 C 2.646266 3.576409 2.656495 1.471111 3.106309 20 H 3.165133 4.128683 3.289475 2.134951 3.271271 21 H 3.527872 4.164668 2.929624 2.136460 4.125760 22 C 2.887086 4.190615 3.666387 2.436142 3.311689 23 H 3.962821 5.180534 4.484342 3.339295 4.413197 24 H 3.067663 4.565542 4.290067 2.972413 3.122765 25 C 2.552075 3.711811 3.538211 2.645970 3.257493 26 H 2.983124 3.728123 3.310400 2.746764 3.908035 27 H 3.477186 4.674357 4.624298 3.739497 4.047370 28 C 1.531203 2.699141 3.164303 2.501910 2.185603 29 H 2.167660 3.457363 4.119211 3.345638 2.305084 30 H 2.177301 2.735461 3.402116 3.148596 2.944944 6 7 8 9 10 6 H 0.000000 7 C 2.162312 0.000000 8 H 2.264320 1.106629 0.000000 9 H 2.914906 1.108949 1.768416 0.000000 10 C 3.251869 1.541509 2.177034 2.177065 0.000000 11 H 4.014008 2.173819 2.369869 2.633197 1.105607 12 H 3.929371 2.171531 3.047376 2.365358 1.107701 13 C 3.329479 2.576757 3.038932 3.493606 1.538981 14 H 4.431565 3.519182 3.943792 4.325141 2.175795 15 H 3.110734 2.800406 2.872317 3.859738 2.173311 16 C 3.192599 3.132021 3.836597 3.959621 2.560709 17 H 3.564485 3.988702 4.518549 4.911754 3.495022 18 H 4.148798 3.803530 4.650578 4.437056 3.007014 19 C 4.190753 4.754157 5.671886 4.951768 5.072070 20 H 4.497703 5.477434 6.284879 5.744451 5.918733 21 H 4.833451 5.201207 6.164529 5.474476 5.195580 22 C 4.944493 5.134645 6.107769 4.989395 5.575872 23 H 5.974247 6.042022 7.061832 5.873372 6.300224 24 H 5.159218 5.611958 6.484373 5.412602 6.288932 25 C 4.650863 4.246568 5.258621 3.852695 4.695317 26 H 4.776630 4.040411 5.127770 3.730291 4.123595 27 H 5.604563 5.042141 6.021160 4.455909 5.501397 28 C 3.542040 3.190072 4.056663 2.710004 4.078498 29 H 4.095978 3.944654 4.640735 3.338477 5.019547 30 H 3.661191 2.649196 3.513334 1.890526 3.474294 11 12 13 14 15 11 H 0.000000 12 H 1.771514 0.000000 13 C 2.173504 2.168528 0.000000 14 H 2.449199 2.531884 1.104889 0.000000 15 H 2.538115 3.083580 1.106673 1.771223 0.000000 16 C 3.507364 2.773470 1.544176 2.179204 2.176823 17 H 4.334482 3.837942 2.191015 2.639685 2.398669 18 H 3.921902 2.813039 2.190756 2.402391 3.068955 19 C 6.172768 4.792215 4.934231 5.651376 5.518510 20 H 7.021156 5.765363 5.649341 6.406893 6.083223 21 H 6.280824 4.816275 4.863166 5.393462 5.550216 22 C 6.615466 5.098497 5.820366 6.527326 6.505160 23 H 7.323731 5.691846 6.488187 7.067764 7.260999 24 H 7.314786 5.915513 6.583376 7.382692 7.155802 25 C 5.628014 4.101290 5.308484 6.001977 6.067681 26 H 5.034208 3.360382 4.698524 5.242403 5.588988 27 H 6.338729 4.814254 6.262023 6.904028 7.050612 28 C 4.946608 3.782553 4.882795 5.753547 5.440644 29 H 5.808220 4.783944 5.886484 6.794724 6.353728 30 H 4.187953 3.130326 4.564496 5.369195 5.156764 16 17 18 19 20 16 C 0.000000 17 H 1.107747 0.000000 18 H 1.110455 1.770358 0.000000 19 C 3.617509 4.007850 3.517751 0.000000 20 H 4.267301 4.418486 4.296443 1.108327 0.000000 21 H 3.445609 3.757594 3.054993 1.107223 1.770508 22 C 4.722171 5.327594 4.516523 1.547203 2.194021 23 H 5.333585 5.906323 4.920030 2.183968 2.730658 24 H 5.507956 6.045587 5.448936 2.182015 2.353398 25 C 4.568426 5.424105 4.386117 2.554108 3.452186 26 H 4.025536 4.957675 3.654711 2.763579 3.827276 27 H 5.614987 6.501212 5.365369 3.504889 4.312132 28 C 4.413888 5.282600 4.593258 3.117534 3.855377 29 H 5.445637 6.260326 5.675671 3.796948 4.336435 30 H 4.438250 5.422242 4.620193 3.963002 4.804438 21 22 23 24 25 21 H 0.000000 22 C 2.198918 0.000000 23 H 2.366695 1.104036 0.000000 24 H 3.040755 1.105850 1.770504 0.000000 25 C 3.104180 1.540436 2.178972 2.174172 0.000000 26 H 2.950457 2.169827 2.534962 3.084205 1.108101 27 H 3.999981 2.176775 2.457234 2.541897 1.104663 28 C 3.914528 2.577850 3.522727 2.800123 1.545806 29 H 4.711505 3.018831 3.933157 2.842778 2.180736 30 H 4.600707 3.499382 4.331461 3.857128 2.178358 26 27 28 29 30 26 H 0.000000 27 H 1.770914 0.000000 28 C 2.175733 2.177911 0.000000 29 H 3.057724 2.388861 1.104858 0.000000 30 H 2.378990 2.617733 1.108679 1.769402 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097236 0.7268221 0.6213226 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9344724630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000037 -0.000128 -0.000019 Rot= 1.000000 0.000040 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135441181334E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.29D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029455 0.000427214 -0.000250067 2 6 -0.000014574 0.000090553 0.000126758 3 6 -0.000273044 0.000295810 -0.000321148 4 6 -0.000217947 0.000367901 0.000469750 5 1 -0.000004569 0.000100147 -0.000046282 6 1 -0.000052289 -0.000037237 0.000043035 7 6 0.001015917 0.000193249 0.001320925 8 1 0.000115769 -0.000083939 0.000208380 9 1 0.000167415 0.000125012 0.000148808 10 6 0.000746282 0.000666256 0.000647096 11 1 0.000108491 0.000040938 0.000123784 12 1 0.000076794 0.000167146 0.000002886 13 6 -0.000381593 -0.000219712 -0.000688582 14 1 -0.000060784 -0.000000390 -0.000109563 15 1 -0.000021565 -0.000133269 -0.000025098 16 6 -0.000911769 0.000301097 -0.001601764 17 1 -0.000118458 -0.000095620 -0.000211435 18 1 -0.000125302 0.000140384 -0.000215274 19 6 -0.000323772 0.000269499 0.001382533 20 1 -0.000039603 0.000133788 0.000162975 21 1 -0.000041949 -0.000058615 0.000214125 22 6 -0.000061163 -0.000566709 0.000123360 23 1 0.000029569 -0.000106461 0.000017780 24 1 -0.000049080 -0.000004815 -0.000052735 25 6 0.000186697 -0.001126105 -0.000301068 26 1 0.000025309 -0.000136719 0.000013436 27 1 0.000026320 -0.000126209 -0.000069789 28 6 0.000148772 -0.000518638 -0.000885001 29 1 0.000006259 -0.000020654 -0.000130594 30 1 0.000014413 -0.000083901 -0.000097227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601764 RMS 0.000405657 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007538279 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.69660 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723027 -0.927458 -0.851082 2 6 0 -0.841943 -0.701244 -0.943904 3 6 0 -0.524949 0.761294 -0.598781 4 6 0 0.807233 0.596556 -0.670131 5 1 0 1.151967 -1.322002 -1.783474 6 1 0 -1.184218 -0.819189 -1.990174 7 6 0 -1.826510 -1.378270 -0.001654 8 1 0 -2.592089 -1.915555 -0.592932 9 1 0 -1.309347 -2.152239 0.601478 10 6 0 -2.516065 -0.372334 0.941150 11 1 0 -3.460169 -0.809530 1.315063 12 1 0 -1.873940 -0.211533 1.829315 13 6 0 -2.806369 0.987511 0.281573 14 1 0 -3.403634 1.614178 0.968053 15 1 0 -3.427443 0.832561 -0.621179 16 6 0 -1.513731 1.736040 -0.110470 17 1 0 -1.733477 2.511694 -0.870213 18 1 0 -1.103690 2.277815 0.767737 19 6 0 2.067934 1.307324 -0.405742 20 1 0 2.563061 1.601556 -1.352658 21 1 0 1.886808 2.247223 0.150852 22 6 0 2.980573 0.356788 0.405122 23 1 0 3.639016 0.945442 1.067545 24 1 0 3.643866 -0.197033 -0.285008 25 6 0 2.159062 -0.644740 1.238719 26 1 0 1.477962 -0.082272 1.907747 27 1 0 2.833064 -1.222322 1.896277 28 6 0 1.326082 -1.618642 0.374705 29 1 0 1.961586 -2.461787 0.049203 30 1 0 0.521752 -2.061314 0.996576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583957 0.000000 3 C 2.114942 1.535777 0.000000 4 C 1.537027 2.116370 1.344224 0.000000 5 H 1.099550 2.250755 2.925007 2.244825 0.000000 6 H 2.224148 1.107133 2.206475 2.777179 2.398605 7 C 2.724867 1.521700 2.574560 3.359078 3.471221 8 H 3.468857 2.158875 3.382103 4.227536 3.973368 9 H 2.782186 2.170727 3.247242 3.694967 3.526380 10 C 3.743257 2.542497 2.760624 3.818283 4.666895 11 H 4.712241 3.459734 3.840027 4.912107 5.579907 12 H 3.800172 2.999262 2.943097 3.753522 4.841642 13 C 4.172127 2.865773 2.455825 3.757221 5.026599 14 H 5.176726 3.947027 3.386622 4.631480 6.078286 15 H 4.514080 3.023494 2.903455 4.241530 5.192694 16 C 3.556095 2.662004 1.471825 2.645472 4.388224 17 H 4.226410 3.335151 2.144322 3.187945 4.884369 18 H 4.028802 3.445725 2.121827 2.923307 4.955336 19 C 2.646007 3.576500 2.656775 1.471210 3.106525 20 H 3.167525 4.130862 3.287883 2.135134 3.274749 21 H 3.526593 4.163896 2.930274 2.136398 4.125649 22 C 2.885109 4.189383 3.668805 2.436609 3.309394 23 H 3.961298 5.180396 4.488782 3.340694 4.410785 24 H 3.063538 4.561892 4.289040 2.970621 3.117774 25 C 2.551352 3.711208 3.543621 2.648012 3.256773 26 H 2.982516 3.727867 3.317519 2.748843 3.907468 27 H 3.476663 4.673738 4.629935 3.741492 4.046800 28 C 1.531001 2.698274 3.168294 2.503595 2.185416 29 H 2.167650 3.456233 4.122013 3.347153 2.305058 30 H 2.177149 2.734029 3.407031 3.150188 2.944898 6 7 8 9 10 6 H 0.000000 7 C 2.163174 0.000000 8 H 2.266364 1.106524 0.000000 9 H 2.917078 1.109169 1.768634 0.000000 10 C 3.250562 1.541516 2.177319 2.177065 0.000000 11 H 4.013058 2.173948 2.370084 2.634029 1.105569 12 H 3.928544 2.171628 3.047410 2.364886 1.107709 13 C 3.325113 2.576288 3.039484 3.493057 1.538991 14 H 4.426984 3.518863 3.943893 4.325080 2.175944 15 H 3.103946 2.799030 2.872412 3.858789 2.173304 16 C 3.189210 3.131868 3.837938 3.958201 2.560433 17 H 3.556793 3.986837 4.518256 4.908975 3.494438 18 H 4.147769 3.805442 4.653074 4.437940 3.008016 19 C 4.196304 4.747883 5.669021 4.938531 5.064427 20 H 4.506498 5.474752 6.286718 5.736302 5.912302 21 H 4.839222 5.191935 6.159745 5.456532 5.183815 22 C 4.946296 5.126787 6.100346 4.973649 5.570635 23 H 5.977220 6.034468 7.054727 5.856547 6.295835 24 H 5.158010 5.603626 6.475745 5.398426 6.283228 25 C 4.651204 4.238086 5.248176 3.835165 4.692501 26 H 4.777450 4.030503 5.116604 3.709473 4.119551 27 H 5.604068 5.033696 6.009079 4.438561 5.499812 28 C 3.540252 3.184064 4.046795 2.698451 4.078755 29 H 4.093076 3.940339 4.631055 3.331641 5.021030 30 H 3.657032 2.641467 3.499113 1.875445 3.476214 11 12 13 14 15 11 H 0.000000 12 H 1.771490 0.000000 13 C 2.173686 2.168555 0.000000 14 H 2.449076 2.532777 1.104849 0.000000 15 H 2.539009 3.083573 1.106664 1.771200 0.000000 16 C 3.507234 2.772284 1.544314 2.179402 2.177014 17 H 4.334446 3.837075 2.191083 2.640867 2.398130 18 H 3.922276 2.813731 2.190971 2.402141 3.068823 19 C 6.164589 4.779202 4.932901 5.649737 5.520052 20 H 7.014939 5.753192 5.646108 6.402133 6.083794 21 H 6.268117 4.796451 4.861056 5.390486 5.553248 22 C 6.608437 5.090934 5.822522 6.531157 6.507097 23 H 7.317078 5.684327 6.493266 7.075029 7.266318 24 H 7.307715 5.909040 6.582529 7.383624 7.153774 25 C 5.622165 4.098973 5.313743 6.009955 6.070476 26 H 5.026461 3.355310 4.705779 5.252708 5.594227 27 H 6.333482 4.814776 6.268479 6.914025 7.053657 28 C 4.944405 3.786290 4.886497 5.759636 5.440237 29 H 5.807563 4.789958 5.889401 6.800247 6.351675 30 H 4.186179 3.139185 4.569786 5.377612 5.156334 16 17 18 19 20 16 C 0.000000 17 H 1.107762 0.000000 18 H 1.110361 1.770370 0.000000 19 C 3.619297 4.014594 3.518253 0.000000 20 H 4.263959 4.418296 4.289343 1.108320 0.000000 21 H 3.448661 3.770806 3.053615 1.107255 1.770521 22 C 4.729370 5.337823 4.528028 1.547232 2.193981 23 H 5.344490 5.922139 4.935420 2.183995 2.728654 24 H 5.510721 6.049420 5.456412 2.182024 2.354345 25 C 4.580156 5.437143 4.405531 2.554038 3.453157 26 H 4.041000 4.975847 3.678934 2.762475 3.826611 27 H 5.627928 6.515338 5.387262 3.504828 4.313092 28 C 4.421971 5.288704 4.608757 3.117806 3.857923 29 H 5.452071 6.263731 5.689994 3.797957 4.340247 30 H 4.448442 5.429858 4.639231 3.962939 4.806501 21 22 23 24 25 21 H 0.000000 22 C 2.198800 0.000000 23 H 2.367530 1.104022 0.000000 24 H 3.041647 1.105873 1.770501 0.000000 25 C 3.101778 1.540397 2.179047 2.174127 0.000000 26 H 2.946249 2.169906 2.536196 3.084232 1.108091 27 H 3.997456 2.176899 2.456736 2.542955 1.104655 28 C 3.912727 2.576934 3.521962 2.797912 1.545594 29 H 4.710701 3.018175 3.931921 2.840928 2.180735 30 H 4.598056 3.498976 4.331622 3.855592 2.178554 26 27 28 29 30 26 H 0.000000 27 H 1.770918 0.000000 28 C 2.175711 2.177900 0.000000 29 H 3.057805 2.389023 1.104858 0.000000 30 H 2.379323 2.618308 1.108886 1.769468 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097158 0.7272031 0.6212533 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9576188164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000038 -0.000117 -0.000020 Rot= 1.000000 0.000037 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133169282830E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.24D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029650 0.000387916 -0.000228621 2 6 -0.000016665 0.000063466 0.000131655 3 6 -0.000264029 0.000259886 -0.000309986 4 6 -0.000213824 0.000330103 0.000452755 5 1 -0.000005574 0.000094553 -0.000043480 6 1 -0.000048690 -0.000038533 0.000042148 7 6 0.000934049 0.000200942 0.001251538 8 1 0.000107242 -0.000074822 0.000197058 9 1 0.000152605 0.000118901 0.000139933 10 6 0.000687644 0.000660194 0.000605027 11 1 0.000100714 0.000043255 0.000116091 12 1 0.000070184 0.000159520 0.000001226 13 6 -0.000357698 -0.000185117 -0.000650104 14 1 -0.000055466 0.000002098 -0.000102965 15 1 -0.000020743 -0.000122840 -0.000021821 16 6 -0.000852794 0.000273831 -0.001534246 17 1 -0.000109621 -0.000093801 -0.000200676 18 1 -0.000117623 0.000130940 -0.000208001 19 6 -0.000338639 0.000263689 0.001339347 20 1 -0.000041441 0.000130058 0.000160254 21 1 -0.000045360 -0.000058716 0.000205686 22 6 -0.000061394 -0.000502746 0.000125526 23 1 0.000025384 -0.000096876 0.000018536 24 1 -0.000045059 0.000002645 -0.000049189 25 6 0.000214920 -0.001083858 -0.000301458 26 1 0.000027462 -0.000134914 0.000013326 27 1 0.000030378 -0.000120602 -0.000070626 28 6 0.000184021 -0.000507775 -0.000858053 29 1 0.000010495 -0.000018342 -0.000127478 30 1 0.000019873 -0.000083059 -0.000093403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534246 RMS 0.000386335 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.007844325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.87198 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723195 -0.925125 -0.852457 2 6 0 -0.841999 -0.700874 -0.943090 3 6 0 -0.526549 0.762750 -0.600715 4 6 0 0.805905 0.598491 -0.667352 5 1 0 1.151664 -1.315287 -1.787025 6 1 0 -1.187826 -0.822103 -1.987553 7 6 0 -1.820899 -1.376940 0.006005 8 1 0 -2.585545 -1.921636 -0.579486 9 1 0 -1.297851 -2.144574 0.612537 10 6 0 -2.511927 -0.368266 0.944819 11 1 0 -3.453445 -0.806702 1.323658 12 1 0 -1.868215 -0.199799 1.830420 13 6 0 -2.808549 0.986495 0.277610 14 1 0 -3.407746 1.614817 0.960826 15 1 0 -3.429708 0.823670 -0.623685 16 6 0 -1.518932 1.737624 -0.119880 17 1 0 -1.741794 2.506063 -0.886041 18 1 0 -1.111517 2.288210 0.753942 19 6 0 2.065740 1.308923 -0.397479 20 1 0 2.560401 1.611503 -1.341996 21 1 0 1.883091 2.244095 0.166601 22 6 0 2.980193 0.353792 0.405946 23 1 0 3.641005 0.938730 1.069284 24 1 0 3.641074 -0.196987 -0.288955 25 6 0 2.160495 -0.651405 1.236836 26 1 0 1.479902 -0.092070 1.908983 27 1 0 2.835625 -1.231310 1.891175 28 6 0 1.327327 -1.621797 0.369427 29 1 0 1.962700 -2.463398 0.039696 30 1 0 0.523337 -2.067586 0.989867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583773 0.000000 3 C 2.115220 1.535879 0.000000 4 C 1.537046 2.116594 1.344193 0.000000 5 H 1.099650 2.250427 2.922665 2.244052 0.000000 6 H 2.225098 1.106886 2.207344 2.781364 2.399304 7 C 2.722776 1.521870 2.573270 3.354971 3.472015 8 H 3.466311 2.159263 3.383170 4.226191 3.973983 9 H 2.778110 2.170725 3.243365 3.686233 3.527852 10 C 3.742500 2.542339 2.758549 3.813361 4.667089 11 H 4.711032 3.459624 3.838373 4.907214 5.580506 12 H 3.799912 2.999425 2.938874 3.745270 4.842509 13 C 4.171878 2.864375 2.455410 3.756032 5.024362 14 H 5.177256 3.945932 3.386107 4.630198 6.076547 15 H 4.511899 3.020347 2.903889 4.241819 5.188205 16 C 3.557251 2.661238 1.471871 2.646170 4.385399 17 H 4.224968 3.331266 2.144149 3.190208 4.877150 18 H 4.033883 3.447780 2.122336 2.924335 4.956178 19 C 2.645827 3.576580 2.656986 1.471301 3.106904 20 H 3.170087 4.133103 3.286205 2.135321 3.278520 21 H 3.525307 4.162977 2.930789 2.136310 4.125633 22 C 2.883270 4.188242 3.671219 2.437083 3.307335 23 H 3.959881 5.180278 4.493148 3.342074 4.408618 24 H 3.059695 4.558480 4.288049 2.968864 3.113193 25 C 2.550667 3.710728 3.549174 2.650111 3.256105 26 H 2.981969 3.727759 3.324928 2.751117 3.906978 27 H 3.476151 4.673258 4.635732 3.743528 4.046225 28 C 1.530793 2.697550 3.172396 2.505289 2.185199 29 H 2.167624 3.455242 4.124866 3.348620 2.304962 30 H 2.176997 2.732831 3.412185 3.151854 2.944805 6 7 8 9 10 6 H 0.000000 7 C 2.164000 0.000000 8 H 2.268313 1.106425 0.000000 9 H 2.919161 1.109379 1.768834 0.000000 10 C 3.249310 1.541530 2.177587 2.177076 0.000000 11 H 4.012155 2.174072 2.370292 2.634802 1.105532 12 H 3.927736 2.171725 3.047446 2.364466 1.107716 13 C 3.320954 2.575859 3.039995 3.492561 1.539003 14 H 4.422620 3.518576 3.943992 4.325041 2.176089 15 H 3.097538 2.797760 2.872503 3.857918 2.173301 16 C 3.185913 3.131699 3.839151 3.956863 2.560155 17 H 3.549212 3.984936 4.517788 4.906246 3.493840 18 H 4.146766 3.807355 4.655490 4.438951 3.009060 19 C 4.201821 4.741583 5.666047 4.925496 5.056655 20 H 4.515351 5.472082 6.288502 5.728387 5.905719 21 H 4.844841 5.182396 6.154565 5.438535 5.171676 22 C 4.948126 5.119166 6.093118 4.958445 5.565531 23 H 5.980168 6.027046 7.047699 5.840178 6.291447 24 H 5.156964 5.595751 6.467581 5.385050 6.277814 25 C 4.651568 4.229993 5.238073 3.818306 4.690093 26 H 4.778359 4.020883 5.105648 3.689099 4.115895 27 H 5.603584 5.025763 5.997483 4.422057 5.498795 28 C 3.538483 3.178578 4.037438 2.687742 4.079496 29 H 4.090160 3.936641 4.622058 3.325806 5.023058 30 H 3.652990 2.634467 3.485587 1.861459 3.478871 11 12 13 14 15 11 H 0.000000 12 H 1.771466 0.000000 13 C 2.173859 2.168580 0.000000 14 H 2.448977 2.533610 1.104812 0.000000 15 H 2.539847 3.083566 1.106654 1.771178 0.000000 16 C 3.507098 2.771150 1.544443 2.179593 2.177200 17 H 4.334389 3.836252 2.191149 2.642089 2.397568 18 H 3.922713 2.814531 2.191180 2.401859 3.068671 19 C 6.156264 4.766107 4.931369 5.647797 5.521466 20 H 7.008550 5.740878 5.642640 6.397014 6.084247 21 H 6.254979 4.776317 4.858535 5.386997 5.555897 22 C 6.601563 5.083566 5.824630 6.534817 6.509052 23 H 7.310435 5.676890 6.498137 7.081931 7.271477 24 H 7.300991 5.902882 6.581737 7.384473 7.151905 25 C 5.616759 4.097169 5.319233 6.018077 6.073530 26 H 5.019085 3.350770 4.713331 5.263227 5.599755 27 H 6.328884 4.815996 6.275266 6.924281 7.057044 28 C 4.942744 3.790523 4.890510 5.765964 5.440217 29 H 5.807566 4.796507 5.892638 6.806027 6.350036 30 H 4.185217 3.148758 4.575608 5.386497 5.156498 16 17 18 19 20 16 C 0.000000 17 H 1.107777 0.000000 18 H 1.110269 1.770382 0.000000 19 C 3.620873 4.021089 3.518485 0.000000 20 H 4.260333 4.417807 4.281808 1.108313 0.000000 21 H 3.451426 3.783712 3.051982 1.107292 1.770533 22 C 4.736413 5.347772 4.539291 1.547252 2.193937 23 H 5.355119 5.937538 4.950456 2.184010 2.726646 24 H 5.513344 6.052954 5.463603 2.182021 2.355288 25 C 4.591984 5.450144 4.424996 2.553987 3.454135 26 H 4.056731 4.994174 3.703418 2.761477 3.826030 27 H 5.641017 6.529445 5.409275 3.504775 4.314016 28 C 4.430160 5.294803 4.624280 3.118095 3.860527 29 H 5.458554 6.267042 5.704274 3.798966 4.344093 30 H 4.458926 5.437657 4.658473 3.962896 4.808629 21 22 23 24 25 21 H 0.000000 22 C 2.198673 0.000000 23 H 2.368349 1.104012 0.000000 24 H 3.042518 1.105897 1.770498 0.000000 25 C 3.099399 1.540358 2.179108 2.174085 0.000000 26 H 2.942129 2.169974 2.537324 3.084251 1.108082 27 H 3.994987 2.177006 2.456261 2.543922 1.104649 28 C 3.910900 2.576092 3.521250 2.795885 1.545390 29 H 4.709876 3.017614 3.930806 2.839291 2.180731 30 H 4.595355 3.498596 4.331754 3.854194 2.178727 26 27 28 29 30 26 H 0.000000 27 H 1.770924 0.000000 28 C 2.175679 2.177880 0.000000 29 H 3.057863 2.389145 1.104859 0.000000 30 H 2.379591 2.618853 1.109087 1.769536 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097068 0.7275448 0.6211587 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9769498681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000039 -0.000107 -0.000021 Rot= 1.000000 0.000034 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131007575700E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.19D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029428 0.000351488 -0.000207825 2 6 -0.000018355 0.000039781 0.000135621 3 6 -0.000254555 0.000227280 -0.000297669 4 6 -0.000209064 0.000295359 0.000436034 5 1 -0.000006472 0.000089165 -0.000040667 6 1 -0.000045211 -0.000039351 0.000041176 7 6 0.000856236 0.000206414 0.001183085 8 1 0.000098990 -0.000066320 0.000185877 9 1 0.000138637 0.000112733 0.000131273 10 6 0.000632001 0.000650935 0.000564413 11 1 0.000093319 0.000045044 0.000108680 12 1 0.000063993 0.000151889 -0.000000326 13 6 -0.000335275 -0.000153898 -0.000613057 14 1 -0.000050562 0.000004259 -0.000096673 15 1 -0.000019915 -0.000113016 -0.000018835 16 6 -0.000796635 0.000248247 -0.001466193 17 1 -0.000101261 -0.000091785 -0.000189971 18 1 -0.000110322 0.000121822 -0.000200537 19 6 -0.000349256 0.000256149 0.001293567 20 1 -0.000042940 0.000125771 0.000157079 21 1 -0.000047898 -0.000058693 0.000196899 22 6 -0.000060511 -0.000444158 0.000126355 23 1 0.000021670 -0.000087945 0.000019027 24 1 -0.000041315 0.000009163 -0.000045724 25 6 0.000239400 -0.001040193 -0.000300596 26 1 0.000029394 -0.000132583 0.000013007 27 1 0.000033803 -0.000114865 -0.000071071 28 6 0.000213933 -0.000494866 -0.000829397 29 1 0.000014081 -0.000016071 -0.000123993 30 1 0.000024661 -0.000081754 -0.000089561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466193 RMS 0.000367477 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008176553 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 11.04736 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723370 -0.922899 -0.853771 2 6 0 -0.842071 -0.700634 -0.942211 3 6 0 -0.528171 0.764078 -0.602664 4 6 0 0.804540 0.600307 -0.664536 5 1 0 1.151285 -1.308638 -1.790554 6 1 0 -1.191359 -0.825221 -1.984872 7 6 0 -1.815494 -1.375515 0.013614 8 1 0 -2.579230 -1.927365 -0.566161 9 1 0 -1.286838 -2.136936 0.623469 10 6 0 -2.507929 -0.364055 0.948418 11 1 0 -3.446914 -0.803594 1.332131 12 1 0 -1.862679 -0.188041 1.831438 13 6 0 -2.810702 0.985621 0.273678 14 1 0 -3.411696 1.615632 0.953693 15 1 0 -3.432006 0.815057 -0.626072 16 6 0 -1.524043 1.739128 -0.129332 17 1 0 -1.749909 2.500291 -0.901872 18 1 0 -1.119206 2.298459 0.740009 19 6 0 2.063375 1.310549 -0.389092 20 1 0 2.557530 1.621645 -1.331094 21 1 0 1.879000 2.240850 0.182511 22 6 0 2.979805 0.351010 0.406813 23 1 0 3.642811 0.932332 1.071129 24 1 0 3.638432 -0.196464 -0.292858 25 6 0 2.162153 -0.658128 1.234864 26 1 0 1.482058 -0.102157 1.910285 27 1 0 2.838579 -1.240339 1.885804 28 6 0 1.328819 -1.625025 0.364068 29 1 0 1.964145 -2.464942 0.029970 30 1 0 0.525323 -2.074081 0.983134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583613 0.000000 3 C 2.115491 1.535970 0.000000 4 C 1.537061 2.116808 1.344161 0.000000 5 H 1.099758 2.250071 2.920241 2.243261 0.000000 6 H 2.226009 1.106646 2.208209 2.785504 2.399881 7 C 2.720854 1.522044 2.571937 3.350872 3.472934 8 H 3.463934 2.159631 3.384087 4.224773 3.974758 9 H 2.774358 2.170746 3.239578 3.677679 3.529593 10 C 3.741856 2.542213 2.756444 3.808421 4.667339 11 H 4.709955 3.459544 3.836677 4.902294 5.581189 12 H 3.799739 2.999586 2.934671 3.737036 4.843401 13 C 4.171721 2.863101 2.454995 3.754822 5.022152 14 H 5.177822 3.944935 3.385574 4.628844 6.074787 15 H 4.509932 3.017453 2.904376 4.242160 5.183884 16 C 3.558380 2.660507 1.471913 2.646821 4.382456 17 H 4.223465 3.327419 2.143969 3.192410 4.869767 18 H 4.038857 3.449815 2.122832 2.925280 4.956816 19 C 2.645720 3.576648 2.657133 1.471386 3.107434 20 H 3.172804 4.135396 3.284446 2.135511 3.282558 21 H 3.524014 4.161917 2.931182 2.136196 4.125703 22 C 2.881565 4.187189 3.673631 2.437563 3.305502 23 H 3.958567 5.180181 4.497442 3.343434 4.406685 24 H 3.056128 4.555299 4.287098 2.967142 3.109007 25 C 2.550019 3.710367 3.554860 2.652262 3.255483 26 H 2.981481 3.727798 3.332611 2.753578 3.906560 27 H 3.475651 4.672915 4.641677 3.745601 4.045644 28 C 1.530582 2.696966 3.176601 2.506989 2.184952 29 H 2.167583 3.454384 4.127764 3.350041 2.304797 30 H 2.176847 2.731864 3.417566 3.153590 2.944669 6 7 8 9 10 6 H 0.000000 7 C 2.164789 0.000000 8 H 2.270165 1.106332 0.000000 9 H 2.921157 1.109579 1.769016 0.000000 10 C 3.248111 1.541550 2.177837 2.177100 0.000000 11 H 4.011298 2.174193 2.370496 2.635514 1.105497 12 H 3.926944 2.171821 3.047486 2.364101 1.107723 13 C 3.316997 2.575468 3.040460 3.492117 1.539016 14 H 4.418465 3.518319 3.944082 4.325025 2.176231 15 H 3.091496 2.796589 2.872576 3.857119 2.173302 16 C 3.182703 3.131514 3.840236 3.955610 2.559874 17 H 3.541737 3.983000 4.517147 4.903568 3.493229 18 H 4.145788 3.809272 4.657826 4.440092 3.010144 19 C 4.207294 4.735265 5.662970 4.912673 5.048767 20 H 4.524240 5.469420 6.290223 5.720701 5.898988 21 H 4.850304 5.172612 6.149012 5.420515 5.159195 22 C 4.949978 5.111789 6.086095 4.943790 5.560565 23 H 5.983087 6.019767 7.040766 5.824280 6.287072 24 H 5.156077 5.588327 6.459879 5.372464 6.272688 25 C 4.651953 4.222295 5.228324 3.802133 4.688091 26 H 4.779354 4.011565 5.094922 3.669197 4.112636 27 H 5.603111 5.018343 5.986384 4.406408 5.498337 28 C 3.536736 3.173606 4.028596 2.677872 4.080704 29 H 4.087233 3.933547 4.613742 3.320951 5.025606 30 H 3.649069 2.628192 3.472765 1.848577 3.482243 11 12 13 14 15 11 H 0.000000 12 H 1.771444 0.000000 13 C 2.174024 2.168604 0.000000 14 H 2.448900 2.534388 1.104775 0.000000 15 H 2.540632 3.083560 1.106644 1.771155 0.000000 16 C 3.506957 2.770067 1.544565 2.179777 2.177379 17 H 4.334312 3.835470 2.191216 2.643346 2.396984 18 H 3.923209 2.815431 2.191385 2.401547 3.068502 19 C 6.147804 4.752938 4.929651 5.645578 5.522760 20 H 7.001994 5.728423 5.638948 6.391554 6.084586 21 H 6.241445 4.755905 4.855637 5.383037 5.558190 22 C 6.594850 5.076395 5.826699 6.538320 6.511030 23 H 7.303819 5.669544 6.502814 7.088495 7.276488 24 H 7.294610 5.897027 6.581004 7.385248 7.150196 25 C 5.611796 4.095871 5.324948 6.026345 6.076839 26 H 5.012090 3.346769 4.721179 5.273964 5.605570 27 H 6.324929 4.817895 6.282374 6.934792 7.060765 28 C 4.941611 3.795228 4.894821 5.772521 5.440572 29 H 5.808207 4.803556 5.896180 6.812049 6.348797 30 H 4.185046 3.159007 4.581939 5.395829 5.157239 16 17 18 19 20 16 C 0.000000 17 H 1.107792 0.000000 18 H 1.110179 1.770394 0.000000 19 C 3.622254 4.027352 3.518473 0.000000 20 H 4.256440 4.417045 4.273866 1.108305 0.000000 21 H 3.453936 3.796337 3.050141 1.107332 1.770543 22 C 4.743308 5.357449 4.550326 1.547263 2.193890 23 H 5.365483 5.952534 4.965153 2.184012 2.724640 24 H 5.515833 6.056204 5.470519 2.182007 2.356227 25 C 4.603902 5.463102 4.444503 2.553954 3.455117 26 H 4.072716 5.012642 3.728147 2.760580 3.825529 27 H 5.654244 6.543522 5.431390 3.504729 4.314902 28 C 4.438445 5.300887 4.639815 3.118400 3.863182 29 H 5.465074 6.270253 5.718496 3.799973 4.347965 30 H 4.469681 5.445623 4.677894 3.962869 4.810812 21 22 23 24 25 21 H 0.000000 22 C 2.198540 0.000000 23 H 2.369154 1.104005 0.000000 24 H 3.043366 1.105920 1.770497 0.000000 25 C 3.097046 1.540319 2.179156 2.174045 0.000000 26 H 2.938103 2.170031 2.538347 3.084264 1.108073 27 H 3.992578 2.177097 2.455807 2.544801 1.104647 28 C 3.909047 2.575325 3.520592 2.794039 1.545193 29 H 4.709033 3.017145 3.929809 2.837860 2.180723 30 H 4.592610 3.498241 4.331858 3.852927 2.178876 26 27 28 29 30 26 H 0.000000 27 H 1.770934 0.000000 28 C 2.175637 2.177852 0.000000 29 H 3.057898 2.389227 1.104863 0.000000 30 H 2.379797 2.619368 1.109279 1.769605 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097016 0.7278458 0.6210391 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9924905382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000040 -0.000098 -0.000023 Rot= 1.000000 0.000030 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128953560415E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028851 0.000317833 -0.000187734 2 6 -0.000019667 0.000019334 0.000138534 3 6 -0.000244669 0.000197856 -0.000284428 4 6 -0.000203696 0.000263566 0.000419487 5 1 -0.000007250 0.000083970 -0.000037844 6 1 -0.000041858 -0.000039727 0.000040112 7 6 0.000782618 0.000209768 0.001115635 8 1 0.000091064 -0.000058440 0.000174878 9 1 0.000125537 0.000106569 0.000122838 10 6 0.000579372 0.000638617 0.000525209 11 1 0.000086307 0.000046325 0.000101535 12 1 0.000058202 0.000144258 -0.000001772 13 6 -0.000314152 -0.000125970 -0.000577348 14 1 -0.000046040 0.000006092 -0.000090666 15 1 -0.000019070 -0.000103776 -0.000016117 16 6 -0.000743142 0.000224264 -0.001397686 17 1 -0.000093353 -0.000089579 -0.000179324 18 1 -0.000103377 0.000113013 -0.000192894 19 6 -0.000355893 0.000247123 0.001245473 20 1 -0.000044106 0.000121004 0.000153482 21 1 -0.000049626 -0.000058547 0.000187829 22 6 -0.000058694 -0.000390802 0.000125807 23 1 0.000018407 -0.000079669 0.000019245 24 1 -0.000037865 0.000014771 -0.000042367 25 6 0.000260201 -0.000995271 -0.000298465 26 1 0.000031117 -0.000129747 0.000012513 27 1 0.000036622 -0.000109027 -0.000071151 28 6 0.000238426 -0.000479961 -0.000798972 29 1 0.000016997 -0.000013874 -0.000120122 30 1 0.000028735 -0.000079974 -0.000085686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397686 RMS 0.000349017 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008540933 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 11.22275 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723549 -0.920777 -0.855020 2 6 0 -0.842158 -0.700514 -0.941267 3 6 0 -0.529813 0.765285 -0.604624 4 6 0 0.803141 0.602008 -0.661683 5 1 0 1.150830 -1.302054 -1.794051 6 1 0 -1.194813 -0.828526 -1.982133 7 6 0 -1.810297 -1.374002 0.021167 8 1 0 -2.573150 -1.932749 -0.552968 9 1 0 -1.276301 -2.129339 0.634268 10 6 0 -2.504071 -0.359712 0.951947 11 1 0 -3.440575 -0.800222 1.340482 12 1 0 -1.857328 -0.176270 1.832367 13 6 0 -2.812829 0.984881 0.269778 14 1 0 -3.415494 1.616615 0.946652 15 1 0 -3.434335 0.806714 -0.628345 16 6 0 -1.529069 1.740554 -0.138816 17 1 0 -1.757827 2.494384 -0.917692 18 1 0 -1.126761 2.308559 0.725950 19 6 0 2.060849 1.312196 -0.380591 20 1 0 2.554452 1.631956 -1.319969 21 1 0 1.874563 2.237485 0.198561 22 6 0 2.979414 0.348433 0.407719 23 1 0 3.644449 0.926238 1.073066 24 1 0 3.635937 -0.195489 -0.296721 25 6 0 2.164032 -0.664901 1.232805 26 1 0 1.484435 -0.112514 1.911645 27 1 0 2.841916 -1.249397 1.880169 28 6 0 1.330545 -1.628316 0.358637 29 1 0 1.965900 -2.466416 0.020042 30 1 0 0.527695 -2.080777 0.976386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583475 0.000000 3 C 2.115755 1.536051 0.000000 4 C 1.537071 2.117011 1.344128 0.000000 5 H 1.099873 2.249687 2.917737 2.242453 0.000000 6 H 2.226882 1.106416 2.209070 2.789594 2.400343 7 C 2.719097 1.522221 2.570564 3.346782 3.473969 8 H 3.461726 2.159980 3.384861 4.223287 3.975688 9 H 2.770920 2.170790 3.235883 3.669308 3.531585 10 C 3.741317 2.542117 2.754310 3.803466 4.667635 11 H 4.709001 3.459493 3.834943 4.897350 5.581947 12 H 3.799641 2.999742 2.930486 3.728820 4.844308 13 C 4.171651 2.861945 2.454580 3.753592 5.019966 14 H 5.178422 3.944031 3.385022 4.627423 6.073005 15 H 4.508171 3.014803 2.904915 4.242549 5.179722 16 C 3.559483 2.659809 1.471950 2.647428 4.379397 17 H 4.221905 3.323609 2.143785 3.194555 4.862225 18 H 4.043726 3.451830 2.123315 2.926151 4.957252 19 C 2.645680 3.576703 2.657222 1.471465 3.108103 20 H 3.175662 4.137728 3.282610 2.135703 3.286841 21 H 3.522711 4.160723 2.931468 2.136060 4.125849 22 C 2.879989 4.186223 3.676041 2.438050 3.303879 23 H 3.957353 5.180106 4.501668 3.344774 4.404972 24 H 3.052827 4.552343 4.286183 2.965457 3.105196 25 C 2.549407 3.710126 3.560671 2.654462 3.254904 26 H 2.981052 3.727987 3.340559 2.756215 3.906210 27 H 3.475160 4.672706 4.647763 3.747709 4.045051 28 C 1.530365 2.696517 3.180900 2.508695 2.184676 29 H 2.167527 3.453653 4.130700 3.351415 2.304563 30 H 2.176696 2.731120 3.423154 3.155388 2.944491 6 7 8 9 10 6 H 0.000000 7 C 2.165543 0.000000 8 H 2.271923 1.106244 0.000000 9 H 2.923065 1.109765 1.769180 0.000000 10 C 3.246963 1.541577 2.178070 2.177135 0.000000 11 H 4.010489 2.174310 2.370696 2.636167 1.105463 12 H 3.926166 2.171916 3.047531 2.363792 1.107731 13 C 3.313235 2.575113 3.040875 3.491724 1.539031 14 H 4.414513 3.518092 3.944159 4.325032 2.176370 15 H 3.085808 2.795512 2.872625 3.856385 2.173307 16 C 3.179578 3.131316 3.841195 3.954443 2.559592 17 H 3.534367 3.981032 4.516335 4.900944 3.492605 18 H 4.144834 3.811193 4.660082 4.441363 3.011266 19 C 4.212714 4.728935 5.659799 4.900068 5.040776 20 H 4.533147 5.466759 6.291877 5.713234 5.892113 21 H 4.855607 5.162606 6.143110 5.402493 5.146402 22 C 4.951848 5.104658 6.079283 4.929684 5.555741 23 H 5.985975 6.012640 7.033941 5.808861 6.282725 24 H 5.155337 5.581345 6.452636 5.360653 6.267842 25 C 4.652358 4.214994 5.218938 3.786649 4.686492 26 H 4.780434 4.002564 5.084444 3.649786 4.109782 27 H 5.602651 5.011437 5.975791 4.391614 5.498428 28 C 3.535010 3.169140 4.020266 2.668827 4.082359 29 H 4.084299 3.931035 4.606096 3.317041 5.028647 30 H 3.645271 2.622629 3.460648 1.836792 3.486297 11 12 13 14 15 11 H 0.000000 12 H 1.771423 0.000000 13 C 2.174181 2.168626 0.000000 14 H 2.448843 2.535115 1.104740 0.000000 15 H 2.541370 3.083555 1.106634 1.771133 0.000000 16 C 3.506811 2.769031 1.544679 2.179955 2.177553 17 H 4.334214 3.834725 2.191281 2.644639 2.396379 18 H 3.923761 2.816427 2.191585 2.401207 3.068315 19 C 6.139223 4.739707 4.927763 5.643099 5.523943 20 H 6.995273 5.715830 5.635044 6.385770 6.084813 21 H 6.227547 4.735245 4.852395 5.378645 5.560151 22 C 6.588302 5.069420 5.828737 6.541680 6.513036 23 H 7.297242 5.662297 6.507315 7.094744 7.281365 24 H 7.288564 5.891464 6.580333 7.385958 7.148646 25 C 5.607274 4.095067 5.330886 6.034758 6.080398 26 H 5.005486 3.343312 4.729322 5.284922 5.611669 27 H 6.321607 4.820455 6.289794 6.945549 7.064812 28 C 4.940986 3.800376 4.899412 5.779292 5.441285 29 H 5.809453 4.811068 5.900007 6.818295 6.347939 30 H 4.185637 3.169888 4.588754 5.405583 5.158532 16 17 18 19 20 16 C 0.000000 17 H 1.107807 0.000000 18 H 1.110091 1.770405 0.000000 19 C 3.623458 4.033402 3.518242 0.000000 20 H 4.252300 4.416035 4.265549 1.108297 0.000000 21 H 3.456222 3.808710 3.048136 1.107375 1.770551 22 C 4.750065 5.366868 4.561144 1.547266 2.193838 23 H 5.375598 5.967142 4.979532 2.184004 2.722636 24 H 5.518196 6.059185 5.477171 2.181984 2.357159 25 C 4.615902 5.476011 4.464043 2.553939 3.456101 26 H 4.088943 5.031235 3.753107 2.759782 3.825107 27 H 5.667594 6.557558 5.453592 3.504691 4.315752 28 C 4.446811 5.306949 4.655347 3.118719 3.865881 29 H 5.471621 6.273359 5.732647 3.800978 4.351859 30 H 4.480684 5.453736 4.697469 3.962854 4.813042 21 22 23 24 25 21 H 0.000000 22 C 2.198400 0.000000 23 H 2.369942 1.104000 0.000000 24 H 3.044193 1.105942 1.770497 0.000000 25 C 3.094722 1.540280 2.179191 2.174006 0.000000 26 H 2.934170 2.170076 2.539267 3.084271 1.108064 27 H 3.990229 2.177172 2.455374 2.545593 1.104646 28 C 3.907173 2.574629 3.519987 2.792369 1.545004 29 H 4.708174 3.016767 3.928929 2.836631 2.180712 30 H 4.589821 3.497909 4.331932 3.851789 2.179002 26 27 28 29 30 26 H 0.000000 27 H 1.770946 0.000000 28 C 2.175585 2.177817 0.000000 29 H 3.057912 2.389270 1.104869 0.000000 30 H 2.379941 2.619854 1.109461 1.769674 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097050 0.7281053 0.6208948 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0043088095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000041 -0.000088 -0.000026 Rot= 1.000000 0.000027 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127005083443E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.85D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027983 0.000286860 -0.000168413 2 6 -0.000020624 0.000001955 0.000140295 3 6 -0.000234415 0.000171466 -0.000270488 4 6 -0.000197754 0.000234607 0.000403002 5 1 -0.000007895 0.000078953 -0.000035016 6 1 -0.000038632 -0.000039697 0.000038956 7 6 0.000713317 0.000211113 0.001049279 8 1 0.000083515 -0.000051185 0.000164100 9 1 0.000113325 0.000100464 0.000114641 10 6 0.000529732 0.000623391 0.000487371 11 1 0.000079670 0.000047119 0.000094635 12 1 0.000052783 0.000136635 -0.000003110 13 6 -0.000294165 -0.000101235 -0.000542882 14 1 -0.000041872 0.000007600 -0.000084926 15 1 -0.000018198 -0.000095098 -0.000013648 16 6 -0.000692161 0.000201812 -0.001328804 17 1 -0.000085879 -0.000087187 -0.000168738 18 1 -0.000096766 0.000104500 -0.000185083 19 6 -0.000358823 0.000236852 0.001195340 20 1 -0.000044953 0.000115832 0.000149499 21 1 -0.000050603 -0.000058277 0.000178534 22 6 -0.000056103 -0.000342516 0.000123858 23 1 0.000015574 -0.000072039 0.000019187 24 1 -0.000034727 0.000019504 -0.000039140 25 6 0.000277393 -0.000949249 -0.000295066 26 1 0.000032646 -0.000126432 0.000011877 27 1 0.000038850 -0.000103115 -0.000070886 28 6 0.000257485 -0.000463134 -0.000766745 29 1 0.000019233 -0.000011778 -0.000115864 30 1 0.000032066 -0.000077719 -0.000081764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328804 RMS 0.000330890 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008944366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.39813 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723730 -0.918754 -0.856202 2 6 0 -0.842259 -0.700508 -0.940260 3 6 0 -0.531472 0.766376 -0.606589 4 6 0 0.801708 0.603599 -0.658791 5 1 0 1.150304 -1.295534 -1.797509 6 1 0 -1.198187 -0.832002 -1.979340 7 6 0 -1.805302 -1.372405 0.028659 8 1 0 -2.567304 -1.937797 -0.539917 9 1 0 -1.266229 -2.121788 0.644928 10 6 0 -2.500350 -0.355246 0.955402 11 1 0 -3.434424 -0.796599 1.348709 12 1 0 -1.852157 -0.164495 1.833207 13 6 0 -2.814935 0.984268 0.265907 14 1 0 -3.419148 1.617758 0.939698 15 1 0 -3.436696 0.798632 -0.630511 16 6 0 -1.534011 1.741902 -0.148326 17 1 0 -1.765555 2.488346 -0.933489 18 1 0 -1.134188 2.318506 0.711779 19 6 0 2.058172 1.313855 -0.371986 20 1 0 2.551173 1.642411 -1.308632 21 1 0 1.869807 2.233999 0.214731 22 6 0 2.979026 0.346050 0.408655 23 1 0 3.645937 0.920433 1.075083 24 1 0 3.633583 -0.194086 -0.300546 25 6 0 2.166128 -0.671716 1.230660 26 1 0 1.487038 -0.123120 1.913058 27 1 0 2.845628 -1.258474 1.874277 28 6 0 1.332490 -1.631661 0.353143 29 1 0 1.967940 -2.467822 0.009934 30 1 0 0.530431 -2.087647 0.969633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583357 0.000000 3 C 2.116011 1.536123 0.000000 4 C 1.537078 2.117203 1.344094 0.000000 5 H 1.099995 2.249276 2.915157 2.241630 0.000000 6 H 2.227718 1.106193 2.209925 2.793632 2.400695 7 C 2.717495 1.522400 2.569157 3.342705 3.475112 8 H 3.459680 2.160310 3.385500 4.221737 3.976764 9 H 2.767782 2.170855 3.232283 3.661118 3.533812 10 C 3.740875 2.542048 2.752151 3.798499 4.667970 11 H 4.708163 3.459470 3.833172 4.892384 5.582773 12 H 3.799608 2.999888 2.926318 3.720621 4.845217 13 C 4.171662 2.860902 2.454166 3.752343 5.017799 14 H 5.179052 3.943216 3.384453 4.625938 6.071199 15 H 4.506605 3.012385 2.905502 4.242983 5.175711 16 C 3.560557 2.659143 1.471984 2.647997 4.376227 17 H 4.220288 3.319835 2.143595 3.196649 4.854535 18 H 4.048490 3.453824 2.123786 2.926954 4.957491 19 C 2.645702 3.576743 2.657260 1.471537 3.108898 20 H 3.178648 4.140090 3.280701 2.135896 3.291345 21 H 3.521397 4.159404 2.931659 2.135903 4.126063 22 C 2.878533 4.185341 3.678449 2.438542 3.302451 23 H 3.956231 5.180054 4.505829 3.346094 4.403462 24 H 3.049777 4.549600 4.285304 2.963808 3.101734 25 C 2.548830 3.710003 3.566601 2.656708 3.254359 26 H 2.980683 3.728328 3.348762 2.759023 3.905925 27 H 3.474677 4.672629 4.653979 3.749848 4.044442 28 C 1.530145 2.696197 3.185282 2.510404 2.184372 29 H 2.167456 3.453040 4.133666 3.352748 2.304265 30 H 2.176546 2.730591 3.428930 3.157240 2.944276 6 7 8 9 10 6 H 0.000000 7 C 2.166261 0.000000 8 H 2.273588 1.106162 0.000000 9 H 2.924887 1.109938 1.769324 0.000000 10 C 3.245865 1.541609 2.178286 2.177182 0.000000 11 H 4.009728 2.174425 2.370894 2.636760 1.105430 12 H 3.925400 2.172012 3.047582 2.363539 1.107738 13 C 3.309660 2.574792 3.041239 3.491380 1.539047 14 H 4.410756 3.517892 3.944219 4.325061 2.176506 15 H 3.080459 2.794522 2.872646 3.855713 2.173315 16 C 3.176534 3.131107 3.842033 3.953360 2.559308 17 H 3.527098 3.979033 4.515356 4.898373 3.491969 18 H 4.143902 3.813119 4.662261 4.442760 3.012425 19 C 4.218076 4.722599 5.656542 4.887678 5.032692 20 H 4.542055 5.464095 6.293458 5.705975 5.885097 21 H 4.860751 5.152397 6.136883 5.384484 5.133328 22 C 4.953730 5.097771 6.072686 4.916120 5.551064 23 H 5.988829 6.005673 7.027237 5.793920 6.278418 24 H 5.154734 5.574789 6.445837 5.349589 6.263267 25 C 4.652785 4.208091 5.209922 3.771852 4.685290 26 H 4.781601 3.993892 5.074231 3.630882 4.107341 27 H 5.602204 5.005041 5.965706 4.377668 5.499058 28 C 3.533308 3.165161 4.012440 2.660583 4.084436 29 H 4.081357 3.929076 4.599097 3.314031 5.032147 30 H 3.641595 2.617757 3.449226 1.826085 3.490996 11 12 13 14 15 11 H 0.000000 12 H 1.771402 0.000000 13 C 2.174331 2.168647 0.000000 14 H 2.448804 2.535793 1.104706 0.000000 15 H 2.542061 3.083551 1.106622 1.771110 0.000000 16 C 3.506661 2.768039 1.544786 2.180126 2.177722 17 H 4.334099 3.834015 2.191346 2.645963 2.395755 18 H 3.924366 2.817513 2.191781 2.400841 3.068111 19 C 6.130532 4.726423 4.925719 5.640382 5.525022 20 H 6.988390 5.703102 5.630936 6.379680 6.084931 21 H 6.213316 4.714367 4.848841 5.373860 5.561806 22 C 6.581921 5.062641 5.830753 6.544912 6.515074 23 H 7.290719 5.655162 6.511659 7.100705 7.286122 24 H 7.282842 5.886180 6.579724 7.386609 7.147252 25 C 5.603188 4.094747 5.337043 6.043315 6.084203 26 H 4.999285 3.340405 4.737762 5.296106 5.618053 27 H 6.318909 4.823656 6.297517 6.956548 7.069176 28 C 4.940845 3.805935 4.904267 5.786262 5.442337 29 H 5.811268 4.819001 5.904095 6.824744 6.347439 30 H 4.186954 3.181351 4.596016 5.415726 5.160345 16 17 18 19 20 16 C 0.000000 17 H 1.107823 0.000000 18 H 1.110005 1.770416 0.000000 19 C 3.624504 4.039258 3.517817 0.000000 20 H 4.247933 4.414802 4.256883 1.108289 0.000000 21 H 3.458316 3.820858 3.046012 1.107422 1.770557 22 C 4.756693 5.376042 4.571761 1.547261 2.193783 23 H 5.385480 5.981384 4.993616 2.183984 2.720636 24 H 5.520438 6.061909 5.483572 2.181950 2.358086 25 C 4.627978 5.488867 4.483610 2.553942 3.457086 26 H 4.105404 5.049944 3.778285 2.759079 3.824758 27 H 5.681057 6.571545 5.475868 3.504662 4.316566 28 C 4.455247 5.312980 4.670861 3.119053 3.868621 29 H 5.478182 6.276354 5.746714 3.801984 4.355777 30 H 4.491903 5.461971 4.717164 3.962846 4.815311 21 22 23 24 25 21 H 0.000000 22 C 2.198254 0.000000 23 H 2.370716 1.103998 0.000000 24 H 3.044997 1.105965 1.770497 0.000000 25 C 3.092425 1.540241 2.179215 2.173970 0.000000 26 H 2.930330 2.170110 2.540089 3.084272 1.108056 27 H 3.987942 2.177232 2.454962 2.546301 1.104648 28 C 3.905277 2.574005 3.519434 2.790870 1.544824 29 H 4.707302 3.016480 3.928166 2.835602 2.180699 30 H 4.586984 3.497598 4.331979 3.850776 2.179105 26 27 28 29 30 26 H 0.000000 27 H 1.770960 0.000000 28 C 2.175526 2.177774 0.000000 29 H 3.057903 2.389275 1.104877 0.000000 30 H 2.380023 2.620314 1.109632 1.769742 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097222 0.7283230 0.6207266 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0125143980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000042 -0.000080 -0.000028 Rot= 1.000000 0.000024 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125160309433E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.03D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.91D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026880 0.000258454 -0.000149930 2 6 -0.000021248 -0.000012536 0.000140844 3 6 -0.000223827 0.000147956 -0.000256052 4 6 -0.000191268 0.000208365 0.000386482 5 1 -0.000008403 0.000074101 -0.000032191 6 1 -0.000035534 -0.000039296 0.000037706 7 6 0.000648408 0.000210569 0.000984113 8 1 0.000076385 -0.000044550 0.000153577 9 1 0.000102002 0.000094468 0.000106685 10 6 0.000483015 0.000605409 0.000450854 11 1 0.000073395 0.000047449 0.000087960 12 1 0.000047706 0.000129026 -0.000004338 13 6 -0.000275170 -0.000079574 -0.000509580 14 1 -0.000038032 0.000008791 -0.000079431 15 1 -0.000017289 -0.000086956 -0.000011409 16 6 -0.000643539 0.000180831 -0.001259630 17 1 -0.000078812 -0.000084613 -0.000158218 18 1 -0.000090469 0.000096266 -0.000177115 19 6 -0.000358308 0.000225565 0.001143436 20 1 -0.000045491 0.000110322 0.000145171 21 1 -0.000050891 -0.000057893 0.000169070 22 6 -0.000052903 -0.000299109 0.000120505 23 1 0.000013148 -0.000065042 0.000018852 24 1 -0.000031906 0.000023399 -0.000036060 25 6 0.000291044 -0.000902288 -0.000290404 26 1 0.000033986 -0.000122662 0.000011127 27 1 0.000040513 -0.000097152 -0.000070296 28 6 0.000271173 -0.000444487 -0.000732732 29 1 0.000020794 -0.000009814 -0.000111221 30 1 0.000034641 -0.000074998 -0.000077776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259630 RMS 0.000313041 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009395160 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.57352 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723911 -0.916821 -0.857315 2 6 0 -0.842374 -0.700606 -0.939195 3 6 0 -0.533146 0.767360 -0.608554 4 6 0 0.800243 0.605089 -0.655859 5 1 0 1.149712 -1.289075 -1.800921 6 1 0 -1.201481 -0.835632 -1.976498 7 6 0 -1.800503 -1.370731 0.036086 8 1 0 -2.561686 -1.942523 -0.527012 9 1 0 -1.256604 -2.114289 0.655447 10 6 0 -2.496764 -0.350668 0.958783 11 1 0 -3.428457 -0.792742 1.356809 12 1 0 -1.847159 -0.152727 1.833957 13 6 0 -2.817021 0.983775 0.262064 14 1 0 -3.422668 1.619050 0.932826 15 1 0 -3.439086 0.790801 -0.632577 16 6 0 -1.538873 1.743172 -0.157854 17 1 0 -1.773098 2.482183 -0.949250 18 1 0 -1.141495 2.328300 0.697507 19 6 0 2.055356 1.315519 -0.363287 20 1 0 2.547697 1.652991 -1.297097 21 1 0 1.864761 2.230386 0.231008 22 6 0 2.978645 0.343849 0.409614 23 1 0 3.647295 0.914901 1.077162 24 1 0 3.631358 -0.192283 -0.304344 25 6 0 2.168440 -0.678564 1.228430 26 1 0 1.489873 -0.133955 1.914520 27 1 0 2.849706 -1.267560 1.868130 28 6 0 1.334638 -1.635049 0.347599 29 1 0 1.970233 -2.469161 -0.000331 30 1 0 0.533505 -2.094661 0.962886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583257 0.000000 3 C 2.116257 1.536187 0.000000 4 C 1.537082 2.117382 1.344060 0.000000 5 H 1.100123 2.248838 2.912504 2.240793 0.000000 6 H 2.228519 1.105978 2.210775 2.797617 2.400946 7 C 2.716039 1.522581 2.567721 3.338643 3.476353 8 H 3.457790 2.160622 3.386014 4.220130 3.977979 9 H 2.764926 2.170937 3.228776 3.653103 3.536252 10 C 3.740521 2.542004 2.749969 3.793521 4.668336 11 H 4.707431 3.459472 3.831370 4.887399 5.583658 12 H 3.799631 3.000023 2.922166 3.712440 4.846119 13 C 4.171747 2.859964 2.453751 3.751078 5.015648 14 H 5.179707 3.942484 3.383868 4.624394 6.069367 15 H 4.505223 3.010187 2.906134 4.243459 5.171845 16 C 3.561602 2.658507 1.472014 2.648529 4.372949 17 H 4.218618 3.316096 2.143401 3.198694 4.846705 18 H 4.053150 3.455797 2.124244 2.927696 4.957537 19 C 2.645780 3.576768 2.657250 1.471604 3.109806 20 H 3.181750 4.142474 3.278723 2.136089 3.296051 21 H 3.520071 4.157964 2.931769 2.135725 4.126335 22 C 2.877190 4.184537 3.680857 2.439039 3.301197 23 H 3.955196 5.180027 4.509933 3.347394 4.402135 24 H 3.046962 4.547054 4.284455 2.962191 3.098591 25 C 2.548286 3.709997 3.572643 2.658998 3.253844 26 H 2.980377 3.728827 3.357213 2.761996 3.905703 27 H 3.474201 4.672683 4.660317 3.752017 4.043808 28 C 1.529921 2.695998 3.189737 2.512116 2.184042 29 H 2.167371 3.452536 4.136655 3.354043 2.303906 30 H 2.176395 2.730265 3.434871 3.159135 2.944030 6 7 8 9 10 6 H 0.000000 7 C 2.166946 0.000000 8 H 2.275165 1.106085 0.000000 9 H 2.926625 1.110096 1.769450 0.000000 10 C 3.244815 1.541648 2.178486 2.177239 0.000000 11 H 4.009014 2.174537 2.371090 2.637298 1.105399 12 H 3.924644 2.172108 3.047637 2.363339 1.107745 13 C 3.306263 2.574504 3.041555 3.491082 1.539064 14 H 4.407187 3.517719 3.944263 4.325112 2.176639 15 H 3.075433 2.793615 2.872635 3.855098 2.173327 16 C 3.173568 3.130888 3.842756 3.952359 2.559023 17 H 3.519926 3.977007 4.514219 4.895852 3.491321 18 H 4.142990 3.815049 4.664366 4.444279 3.013617 19 C 4.223374 4.716258 5.653205 4.875498 5.024525 20 H 4.550952 5.461420 6.294961 5.698906 5.877944 21 H 4.865736 5.142004 6.130351 5.366495 5.120000 22 C 4.955618 5.091126 6.066303 4.903081 5.546534 23 H 5.991646 5.998871 7.020662 5.779452 6.274165 24 H 5.154253 5.568639 6.439465 5.339239 6.258950 25 C 4.653235 4.201581 5.201275 3.757731 4.684480 26 H 4.782860 3.985562 5.064299 3.612495 4.105322 27 H 5.601771 4.999147 5.956127 4.364554 5.500214 28 C 3.531628 3.161648 4.005100 2.653107 4.086909 29 H 4.078409 3.927636 4.592715 3.311865 5.036067 30 H 3.638036 2.613547 3.438481 1.816424 3.496293 11 12 13 14 15 11 H 0.000000 12 H 1.771382 0.000000 13 C 2.174473 2.168667 0.000000 14 H 2.448782 2.536426 1.104674 0.000000 15 H 2.542711 3.083548 1.106611 1.771088 0.000000 16 C 3.506507 2.767090 1.544887 2.180292 2.177885 17 H 4.333965 3.833338 2.191411 2.647318 2.395114 18 H 3.925020 2.818683 2.191973 2.400450 3.067891 19 C 6.121740 4.713094 4.923533 5.637445 5.526006 20 H 6.981349 5.690244 5.626635 6.373300 6.084943 21 H 6.198782 4.693296 4.845006 5.368723 5.563181 22 C 6.575711 5.056058 5.832754 6.548030 6.517147 23 H 7.284265 5.648150 6.515866 7.106408 7.290776 24 H 7.277428 5.881160 6.579173 7.387205 7.146004 25 C 5.599533 4.094899 5.343412 6.052016 6.088245 26 H 4.993497 3.338057 4.746500 5.307523 5.624724 27 H 6.316821 4.827480 6.305533 6.967782 7.073846 28 C 4.941160 3.811873 4.909361 5.793411 5.443707 29 H 5.813609 4.827314 5.908419 6.831370 6.347269 30 H 4.188951 3.193342 4.603688 5.426219 5.162642 16 17 18 19 20 16 C 0.000000 17 H 1.107838 0.000000 18 H 1.109921 1.770427 0.000000 19 C 3.625406 4.044937 3.517224 0.000000 20 H 4.243354 4.413369 4.247895 1.108281 0.000000 21 H 3.460248 3.832810 3.043811 1.107472 1.770562 22 C 4.763202 5.384983 4.582191 1.547249 2.193725 23 H 5.395149 5.995279 5.007428 2.183954 2.718638 24 H 5.522566 6.064389 5.489732 2.181908 2.359008 25 C 4.640124 5.501666 4.503196 2.553961 3.458073 26 H 4.122092 5.068761 3.803671 2.758469 3.824480 27 H 5.694624 6.585478 5.498204 3.504641 4.317347 28 C 4.463735 5.318970 4.686342 3.119398 3.871401 29 H 5.484741 6.279234 5.760681 3.802997 4.359725 30 H 4.503307 5.470300 4.736943 3.962839 4.817612 21 22 23 24 25 21 H 0.000000 22 C 2.198103 0.000000 23 H 2.371477 1.103999 0.000000 24 H 3.045782 1.105987 1.770499 0.000000 25 C 3.090156 1.540201 2.179226 2.173935 0.000000 26 H 2.926579 2.170134 2.540815 3.084269 1.108049 27 H 3.985713 2.177277 2.454570 2.546928 1.104652 28 C 3.903359 2.573449 3.518933 2.789538 1.544652 29 H 4.706419 3.016285 3.927519 2.834772 2.180682 30 H 4.584094 3.497306 4.331998 3.849883 2.179187 26 27 28 29 30 26 H 0.000000 27 H 1.770977 0.000000 28 C 2.175459 2.177726 0.000000 29 H 3.057872 2.389239 1.104888 0.000000 30 H 2.380045 2.620754 1.109791 1.769809 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097582 0.7284989 0.6205353 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0172544859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000043 -0.000071 -0.000031 Rot= 1.000000 0.000021 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123417693098E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.95D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025601 0.000232498 -0.000132336 2 6 -0.000021557 -0.000024330 0.000140161 3 6 -0.000212943 0.000127164 -0.000241296 4 6 -0.000184263 0.000184707 0.000369827 5 1 -0.000008769 0.000069401 -0.000029376 6 1 -0.000032566 -0.000038558 0.000036368 7 6 0.000587895 0.000208262 0.000920214 8 1 0.000069708 -0.000038522 0.000143340 9 1 0.000091553 0.000088620 0.000098977 10 6 0.000439120 0.000584845 0.000415614 11 1 0.000067468 0.000047336 0.000081491 12 1 0.000042942 0.000121436 -0.000005454 13 6 -0.000257038 -0.000060849 -0.000477366 14 1 -0.000034493 0.000009674 -0.000074167 15 1 -0.000016336 -0.000079326 -0.000009384 16 6 -0.000597123 0.000161257 -0.001190240 17 1 -0.000072132 -0.000081862 -0.000147767 18 1 -0.000084464 0.000088300 -0.000168997 19 6 -0.000354616 0.000213472 0.001090011 20 1 -0.000045734 0.000104536 0.000140538 21 1 -0.000050549 -0.000057399 0.000159482 22 6 -0.000049226 -0.000260356 0.000115769 23 1 0.000011106 -0.000058658 0.000018242 24 1 -0.000029406 0.000026499 -0.000033140 25 6 0.000301241 -0.000854541 -0.000284492 26 1 0.000035141 -0.000118465 0.000010287 27 1 0.000041632 -0.000091160 -0.000069401 28 6 0.000279644 -0.000424150 -0.000696988 29 1 0.000021702 -0.000008002 -0.000106204 30 1 0.000036463 -0.000071830 -0.000073711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190240 RMS 0.000295419 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009902826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.74891 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724093 -0.914974 -0.858357 2 6 0 -0.842500 -0.700800 -0.938074 3 6 0 -0.534835 0.768244 -0.610518 4 6 0 0.798749 0.606483 -0.652886 5 1 0 1.149058 -1.282675 -1.804279 6 1 0 -1.204693 -0.839402 -1.973610 7 6 0 -1.795893 -1.368985 0.043445 8 1 0 -2.556289 -1.946942 -0.514256 9 1 0 -1.247405 -2.106843 0.665825 10 6 0 -2.493310 -0.345987 0.962087 11 1 0 -3.422670 -0.788668 1.364780 12 1 0 -1.842332 -0.140973 1.834618 13 6 0 -2.819090 0.983393 0.258246 14 1 0 -3.426065 1.620479 0.926031 15 1 0 -3.441505 0.783210 -0.634550 16 6 0 -1.543659 1.744367 -0.167392 17 1 0 -1.780465 2.475901 -0.964965 18 1 0 -1.148688 2.337937 0.683146 19 6 0 2.052410 1.317183 -0.354499 20 1 0 2.544029 1.663679 -1.285370 21 1 0 1.859451 2.226643 0.247381 22 6 0 2.978275 0.341816 0.410586 23 1 0 3.648544 0.909622 1.079284 24 1 0 3.629250 -0.190109 -0.308122 25 6 0 2.170962 -0.685439 1.226117 26 1 0 1.492948 -0.144999 1.916028 27 1 0 2.854140 -1.276649 1.861733 28 6 0 1.336969 -1.638471 0.342017 29 1 0 1.972744 -2.470437 -0.010727 30 1 0 0.536887 -2.101787 0.956157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583173 0.000000 3 C 2.116494 1.536243 0.000000 4 C 1.537083 2.117550 1.344026 0.000000 5 H 1.100258 2.248375 2.909782 2.239942 0.000000 6 H 2.229286 1.105771 2.211619 2.801548 2.401106 7 C 2.714719 1.522764 2.566259 3.334593 3.477682 8 H 3.456048 2.160917 3.386411 4.218468 3.979322 9 H 2.762333 2.171036 3.225358 3.645253 3.538884 10 C 3.740246 2.541983 2.747767 3.788533 4.668727 11 H 4.706796 3.459499 3.829539 4.882396 5.584592 12 H 3.799700 3.000148 2.918032 3.704277 4.847006 13 C 4.171899 2.859125 2.453337 3.749797 5.013509 14 H 5.180383 3.941831 3.383267 4.622793 6.067507 15 H 4.504012 3.008196 2.906808 4.243974 5.168115 16 C 3.562615 2.657898 1.472041 2.649030 4.369566 17 H 4.216896 3.312391 2.143203 3.200697 4.838744 18 H 4.057705 3.457749 2.124692 2.928382 4.957393 19 C 2.645908 3.576775 2.657201 1.471665 3.110815 20 H 3.184958 4.144870 3.276679 2.136283 3.300941 21 H 3.518729 4.156413 2.931812 2.135530 4.126655 22 C 2.875948 4.183809 3.683264 2.439540 3.300096 23 H 3.954241 5.180026 4.513986 3.348677 4.400970 24 H 3.044360 4.544688 4.283630 2.960601 3.095729 25 C 2.547773 3.710109 3.578792 2.661331 3.253349 26 H 2.980136 3.729495 3.365910 2.765132 3.905541 27 H 3.473730 4.672865 4.666772 3.754214 4.043140 28 C 1.529694 2.695913 3.194253 2.513827 2.183687 29 H 2.167273 3.452128 4.139657 3.355305 2.303490 30 H 2.176242 2.730125 3.440950 3.161062 2.943757 6 7 8 9 10 6 H 0.000000 7 C 2.167599 0.000000 8 H 2.276658 1.106014 0.000000 9 H 2.928284 1.110239 1.769558 0.000000 10 C 3.243811 1.541693 2.178672 2.177306 0.000000 11 H 4.008346 2.174648 2.371284 2.637783 1.105368 12 H 3.923899 2.172203 3.047699 2.363188 1.107751 13 C 3.303035 2.574248 3.041823 3.490827 1.539083 14 H 4.403797 3.517572 3.944291 4.325182 2.176769 15 H 3.070713 2.792787 2.872596 3.854537 2.173341 16 C 3.170676 3.130660 3.843371 3.951434 2.558738 17 H 3.512849 3.974956 4.512935 4.893380 3.490663 18 H 4.142097 3.816983 4.666401 4.445909 3.014841 19 C 4.228605 4.709914 5.649791 4.863516 5.016284 20 H 4.559825 5.458728 6.296383 5.692008 5.870656 21 H 4.870566 5.131439 6.123534 5.348527 5.106443 22 C 4.957509 5.084714 6.060128 4.890547 5.542154 23 H 5.994427 5.992237 7.014220 5.765442 6.269981 24 H 5.153876 5.562870 6.433494 5.329559 6.254876 25 C 4.653708 4.195460 5.192994 3.744268 4.684055 26 H 4.784218 3.977585 5.054661 3.594631 4.103736 27 H 5.601354 4.993746 5.947046 4.352251 5.501883 28 C 3.529970 3.158575 3.998227 2.646358 4.089748 29 H 4.075450 3.926673 4.586908 3.310480 5.040366 30 H 3.634591 2.609963 3.428386 1.807765 3.502137 11 12 13 14 15 11 H 0.000000 12 H 1.771363 0.000000 13 C 2.174610 2.168687 0.000000 14 H 2.448776 2.537017 1.104642 0.000000 15 H 2.543320 3.083547 1.106599 1.771065 0.000000 16 C 3.506351 2.766180 1.544983 2.180452 2.178045 17 H 4.333816 3.832690 2.191475 2.648699 2.394458 18 H 3.925720 2.819933 2.192161 2.400038 3.067655 19 C 6.112858 4.699730 4.921218 5.634309 5.526903 20 H 6.974152 5.677257 5.622151 6.366646 6.084850 21 H 6.183970 4.672057 4.840923 5.363271 5.564300 22 C 6.569671 5.049673 5.834747 6.551048 6.519257 23 H 7.277895 5.641276 6.519956 7.111884 7.295341 24 H 7.272307 5.876390 6.578675 7.387749 7.144892 25 C 5.596302 4.095514 5.349989 6.060859 6.092519 26 H 4.988134 3.336276 4.755542 5.319182 5.631683 27 H 6.315333 4.831909 6.313834 6.979245 7.078813 28 C 4.941900 3.818155 4.914673 5.800717 5.445368 29 H 5.816430 4.835959 5.912949 6.838147 6.347399 30 H 4.191580 3.205802 4.611724 5.437018 5.165381 16 17 18 19 20 16 C 0.000000 17 H 1.107854 0.000000 18 H 1.109839 1.770437 0.000000 19 C 3.626184 4.050460 3.516486 0.000000 20 H 4.238582 4.411758 4.238612 1.108273 0.000000 21 H 3.462049 3.844594 3.041575 1.107524 1.770565 22 C 4.769602 5.393706 4.592451 1.547230 2.193664 23 H 5.404625 6.008854 5.021000 2.183914 2.716642 24 H 5.524581 6.066636 5.495663 2.181858 2.359925 25 C 4.652336 5.514407 4.522797 2.553996 3.459061 26 H 4.139001 5.087678 3.829257 2.757946 3.824269 27 H 5.708286 6.599350 5.520591 3.504628 4.318096 28 C 4.472260 5.324909 4.701773 3.119756 3.874219 29 H 5.491285 6.281991 5.774535 3.804023 4.363714 30 H 4.514858 5.478691 4.756768 3.962825 4.819937 21 22 23 24 25 21 H 0.000000 22 C 2.197948 0.000000 23 H 2.372227 1.104002 0.000000 24 H 3.046549 1.106008 1.770502 0.000000 25 C 3.087910 1.540162 2.179227 2.173901 0.000000 26 H 2.922909 2.170148 2.541448 3.084261 1.108041 27 H 3.983541 2.177307 2.454198 2.547477 1.104658 28 C 3.901416 2.572960 3.518482 2.788366 1.544489 29 H 4.705531 3.016184 3.926987 2.834141 2.180663 30 H 4.581140 3.497030 4.331992 3.849107 2.179247 26 27 28 29 30 26 H 0.000000 27 H 1.770995 0.000000 28 C 2.175384 2.177673 0.000000 29 H 3.057818 2.389162 1.104901 0.000000 30 H 2.380005 2.621179 1.109937 1.769873 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7098180 0.7286333 0.6203219 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0187078176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000044 -0.000064 -0.000033 Rot= 1.000000 0.000019 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121775951049E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.94D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.97D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024195 0.000208844 -0.000115671 2 6 -0.000021572 -0.000033627 0.000138265 3 6 -0.000201792 0.000108917 -0.000226367 4 6 -0.000176769 0.000163489 0.000352969 5 1 -0.000008990 0.000064844 -0.000026583 6 1 -0.000029729 -0.000037516 0.000034944 7 6 0.000531709 0.000204332 0.000857640 8 1 0.000063503 -0.000033078 0.000133406 9 1 0.000081948 0.000082946 0.000091512 10 6 0.000397921 0.000561870 0.000381610 11 1 0.000061867 0.000046808 0.000075210 12 1 0.000038460 0.000113874 -0.000006454 13 6 -0.000239659 -0.000044903 -0.000446182 14 1 -0.000031233 0.000010264 -0.000069118 15 1 -0.000015335 -0.000072180 -0.000007558 16 6 -0.000552765 0.000143035 -0.001120707 17 1 -0.000065815 -0.000078938 -0.000137391 18 1 -0.000078732 0.000080589 -0.000160741 19 6 -0.000347996 0.000200772 0.001035288 20 1 -0.000045694 0.000098528 0.000135641 21 1 -0.000049635 -0.000056805 0.000149811 22 6 -0.000045200 -0.000225999 0.000109683 23 1 0.000009423 -0.000052857 0.000017365 24 1 -0.000027224 0.000028851 -0.000030388 25 6 0.000308093 -0.000806148 -0.000277348 26 1 0.000036112 -0.000113869 0.000009377 27 1 0.000042230 -0.000085153 -0.000068217 28 6 0.000283141 -0.000402280 -0.000659606 29 1 0.000021989 -0.000006362 -0.000100835 30 1 0.000037549 -0.000068246 -0.000069554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120707 RMS 0.000277981 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.010477614 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.92430 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724272 -0.913205 -0.859326 2 6 0 -0.842637 -0.701082 -0.936902 3 6 0 -0.536535 0.769036 -0.612476 4 6 0 0.797225 0.607788 -0.649869 5 1 0 1.148350 -1.276331 -1.807574 6 1 0 -1.207825 -0.843296 -1.970681 7 6 0 -1.791461 -1.367171 0.050735 8 1 0 -2.551099 -1.951075 -0.501649 9 1 0 -1.238605 -2.099447 0.676065 10 6 0 -2.489983 -0.341215 0.965313 11 1 0 -3.417058 -0.784394 1.372618 12 1 0 -1.837671 -0.129241 1.835189 13 6 0 -2.821144 0.983114 0.254451 14 1 0 -3.429348 1.622036 0.919307 15 1 0 -3.443949 0.775846 -0.636439 16 6 0 -1.548374 1.745487 -0.176935 17 1 0 -1.787665 2.469505 -0.980623 18 1 0 -1.155775 2.347415 0.668708 19 6 0 2.049344 1.318841 -0.345628 20 1 0 2.540173 1.674461 -1.273461 21 1 0 1.853902 2.222764 0.263844 22 6 0 2.977922 0.339938 0.411562 23 1 0 3.649707 0.904575 1.081429 24 1 0 3.627245 -0.187593 -0.311897 25 6 0 2.173691 -0.692334 1.223722 26 1 0 1.496274 -0.156232 1.917580 27 1 0 2.858922 -1.285736 1.855087 28 6 0 1.339463 -1.641915 0.336409 29 1 0 1.975436 -2.471658 -0.021227 30 1 0 0.540546 -2.108991 0.949459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583104 0.000000 3 C 2.116721 1.536293 0.000000 4 C 1.537080 2.117705 1.343992 0.000000 5 H 1.100399 2.247890 2.906996 2.239079 0.000000 6 H 2.230022 1.105570 2.212457 2.805426 2.401184 7 C 2.713523 1.522948 2.564775 3.330556 3.479088 8 H 3.454441 2.161197 3.386703 4.216755 3.980785 9 H 2.759978 2.171147 3.222023 3.637557 3.541685 10 C 3.740042 2.541983 2.745548 3.783538 4.669134 11 H 4.706249 3.459547 3.827682 4.877377 5.585568 12 H 3.799811 3.000264 2.913918 3.696133 4.847871 13 C 4.172110 2.858379 2.452922 3.748501 5.011379 14 H 5.181075 3.941251 3.382652 4.621140 6.065619 15 H 4.502959 3.006397 2.907521 4.244524 5.164513 16 C 3.563597 2.657314 1.472064 2.649502 4.366084 17 H 4.215124 3.308717 2.143001 3.202662 4.830665 18 H 4.062156 3.459678 2.125128 2.929020 4.957066 19 C 2.646078 3.576764 2.657116 1.471720 3.111911 20 H 3.188263 4.147274 3.274573 2.136475 3.305999 21 H 3.517368 4.154755 2.931800 2.135319 4.127014 22 C 2.874797 4.183150 3.685673 2.440045 3.299125 23 H 3.953356 5.180052 4.517998 3.349945 4.399941 24 H 3.041947 4.542482 4.282820 2.959032 3.093109 25 C 2.547291 3.710338 3.585046 2.663705 3.252866 26 H 2.979967 3.730339 3.374851 2.768428 3.905438 27 H 3.473262 4.673174 4.673337 3.756439 4.042429 28 C 1.529463 2.695931 3.198818 2.515538 2.183309 29 H 2.167163 3.451802 4.142665 3.356540 2.303022 30 H 2.176088 2.730157 3.447141 3.163008 2.943463 6 7 8 9 10 6 H 0.000000 7 C 2.168224 0.000000 8 H 2.278073 1.105948 0.000000 9 H 2.929867 1.110367 1.769651 0.000000 10 C 3.242849 1.541743 2.178843 2.177381 0.000000 11 H 4.007720 2.174757 2.371477 2.638220 1.105338 12 H 3.923165 2.172299 3.047764 2.363083 1.107758 13 C 3.299967 2.574021 3.042051 3.490611 1.539104 14 H 4.400574 3.517449 3.944306 4.325269 2.176897 15 H 3.066280 2.792033 2.872533 3.854026 2.173359 16 C 3.167854 3.130426 3.843887 3.950580 2.558454 17 H 3.505863 3.972883 4.511516 4.890951 3.489995 18 H 4.141222 3.818919 4.668370 4.447639 3.016094 19 C 4.233767 4.703568 5.646306 4.851716 5.007978 20 H 4.568666 5.456013 6.297719 5.685261 5.863236 21 H 4.875243 5.120716 6.116449 5.330575 5.092680 22 C 4.959395 5.078527 6.054153 4.878489 5.537923 23 H 5.997170 5.985772 7.007915 5.751874 6.265881 24 H 5.153583 5.557453 6.427894 5.320503 6.251027 25 C 4.654208 4.189718 5.185073 3.731442 4.684007 26 H 4.785685 3.969973 5.045331 3.577290 4.102594 27 H 5.600954 4.988826 5.938452 4.340731 5.504053 28 C 3.528333 3.155912 3.991791 2.640291 4.092920 29 H 4.072479 3.926142 4.581631 3.309806 5.044999 30 H 3.631253 2.606963 3.418906 1.800059 3.508473 11 12 13 14 15 11 H 0.000000 12 H 1.771344 0.000000 13 C 2.174740 2.168705 0.000000 14 H 2.448785 2.537567 1.104611 0.000000 15 H 2.543892 3.083546 1.106586 1.771043 0.000000 16 C 3.506194 2.765310 1.545073 2.180608 2.178200 17 H 4.333650 3.832072 2.191540 2.650106 2.393788 18 H 3.926464 2.821256 2.192346 2.399607 3.067406 19 C 6.103893 4.686340 4.918786 5.630991 5.527720 20 H 6.966800 5.664147 5.617490 6.359730 6.084655 21 H 6.168906 4.650674 4.836618 5.357541 5.565187 22 C 6.563803 5.043488 5.836739 6.553983 6.521407 23 H 7.271627 5.634558 6.523953 7.117166 7.299835 24 H 7.267459 5.871855 6.578223 7.388242 7.143901 25 C 5.593489 4.096583 5.356770 6.069846 6.097019 26 H 4.983212 3.335072 4.764893 5.331092 5.638935 27 H 6.314431 4.836927 6.322409 6.990934 7.084067 28 C 4.943031 3.824749 4.920177 5.808158 5.447296 29 H 5.819678 4.844893 5.917654 6.845044 6.347795 30 H 4.194788 3.218671 4.620076 5.448076 5.168516 16 17 18 19 20 16 C 0.000000 17 H 1.107870 0.000000 18 H 1.109758 1.770447 0.000000 19 C 3.626853 4.055846 3.515627 0.000000 20 H 4.233631 4.409992 4.229056 1.108266 0.000000 21 H 3.463750 3.856240 3.039344 1.107579 1.770567 22 C 4.775903 5.402226 4.602558 1.547205 2.193599 23 H 5.413932 6.022132 5.034360 2.183866 2.714645 24 H 5.526486 6.068658 5.501375 2.181800 2.360842 25 C 4.664610 5.527089 4.542407 2.554045 3.460051 26 H 4.156129 5.106694 3.855035 2.757506 3.824122 27 H 5.722035 6.613157 5.543020 3.504623 4.318817 28 C 4.480806 5.330786 4.717138 3.120125 3.877078 29 H 5.497799 6.284621 5.788261 3.805072 4.367759 30 H 4.526516 5.487112 4.776597 3.962796 4.822280 21 22 23 24 25 21 H 0.000000 22 C 2.197789 0.000000 23 H 2.372969 1.104007 0.000000 24 H 3.047301 1.106030 1.770507 0.000000 25 C 3.085682 1.540123 2.179217 2.173870 0.000000 26 H 2.919309 2.170151 2.541994 3.084249 1.108034 27 H 3.981418 2.177324 2.453843 2.547952 1.104666 28 C 3.899443 2.572535 3.518081 2.787346 1.544333 29 H 4.704640 3.016182 3.926574 2.833710 2.180642 30 H 4.578108 3.496768 4.331960 3.848441 2.179289 26 27 28 29 30 26 H 0.000000 27 H 1.771015 0.000000 28 C 2.175304 2.177614 0.000000 29 H 3.057739 2.389041 1.104916 0.000000 30 H 2.379904 2.621599 1.110071 1.769935 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7099068 0.7287270 0.6200873 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0170764656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000045 -0.000057 -0.000036 Rot= 1.000000 0.000016 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120234038525E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.89D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.99D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022711 0.000187343 -0.000099952 2 6 -0.000021312 -0.000040633 0.000135204 3 6 -0.000190401 0.000093026 -0.000211365 4 6 -0.000168815 0.000144555 0.000335847 5 1 -0.000009072 0.000060413 -0.000023821 6 1 -0.000027016 -0.000036204 0.000033445 7 6 0.000479691 0.000198912 0.000796416 8 1 0.000057773 -0.000028185 0.000123782 9 1 0.000073142 0.000077460 0.000084284 10 6 0.000359258 0.000536681 0.000348801 11 1 0.000056569 0.000045889 0.000069105 12 1 0.000034233 0.000106344 -0.000007340 13 6 -0.000222948 -0.000031560 -0.000415973 14 1 -0.000028232 0.000010576 -0.000064271 15 1 -0.000014281 -0.000065490 -0.000005919 16 6 -0.000510319 0.000126114 -0.001051098 17 1 -0.000059834 -0.000075846 -0.000127096 18 1 -0.000073253 0.000073125 -0.000152354 19 6 -0.000338695 0.000187642 0.000979472 20 1 -0.000045390 0.000092347 0.000130517 21 1 -0.000048202 -0.000056119 0.000140084 22 6 -0.000040913 -0.000195743 0.000102306 23 1 0.000008071 -0.000047609 0.000016230 24 1 -0.000025350 0.000030505 -0.000027807 25 6 0.000311732 -0.000757240 -0.000269004 26 1 0.000036897 -0.000108906 0.000008410 27 1 0.000042330 -0.000079147 -0.000066757 28 6 0.000281987 -0.000379058 -0.000620701 29 1 0.000021703 -0.000004905 -0.000095144 30 1 0.000037935 -0.000064288 -0.000065299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051098 RMS 0.000260689 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011137386 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.09969 # 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 0.724449 -0.911507 -0.860220 2 6 0 -0.842782 -0.701441 -0.935683 3 6 0 -0.538246 0.769744 -0.614426 4 6 0 0.795674 0.609014 -0.646809 5 1 0 1.147595 -1.270040 -1.810798 6 1 0 -1.210877 -0.847300 -1.967714 7 6 0 -1.787197 -1.365295 0.057953 8 1 0 -2.546104 -1.954941 -0.489187 9 1 0 -1.230176 -2.092097 0.686170 10 6 0 -2.486781 -0.336362 0.968460 11 1 0 -3.411616 -0.779937 1.380320 12 1 0 -1.833174 -0.117537 1.835672 13 6 0 -2.823186 0.982928 0.250675 14 1 0 -3.432530 1.623706 0.912645 15 1 0 -3.446416 0.768696 -0.638252 16 6 0 -1.553022 1.746534 -0.186477 17 1 0 -1.794705 2.463002 -0.996214 18 1 0 -1.162765 2.356735 0.654202 19 6 0 2.046167 1.320487 -0.336678 20 1 0 2.536135 1.685330 -1.261371 21 1 0 1.848139 2.218743 0.280396 22 6 0 2.977589 0.338199 0.412528 23 1 0 3.650809 0.899736 1.083573 24 1 0 3.625325 -0.184765 -0.315685 25 6 0 2.176626 -0.699244 1.221248 26 1 0 1.499862 -0.167635 1.919176 27 1 0 2.864044 -1.294815 1.848194 28 6 0 1.342098 -1.645371 0.330789 29 1 0 1.978269 -2.472831 -0.031805 30 1 0 0.544446 -2.116236 0.942806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583047 0.000000 3 C 2.116936 1.536338 0.000000 4 C 1.537075 2.117848 1.343959 0.000000 5 H 1.100545 2.247383 2.904149 2.238206 0.000000 6 H 2.230730 1.105376 2.213290 2.809250 2.401192 7 C 2.712440 1.523133 2.563272 3.326530 3.480561 8 H 3.452961 2.161463 3.386899 4.214995 3.982355 9 H 2.757839 2.171268 3.218765 3.630000 3.544633 10 C 3.739901 2.542002 2.743316 3.778536 4.669552 11 H 4.705780 3.459615 3.825804 4.872342 5.586576 12 H 3.799955 3.000372 2.909826 3.688011 4.848711 13 C 4.172372 2.857716 2.452509 3.747190 5.009255 14 H 5.181779 3.940738 3.382023 4.619437 6.063700 15 H 4.502052 3.004776 2.908268 4.245103 5.161032 16 C 3.564546 2.656753 1.472084 2.649949 4.362508 17 H 4.213305 3.305075 2.142796 3.204593 4.822476 18 H 4.066504 3.461584 2.125555 2.929614 4.956560 19 C 2.646286 3.576734 2.657001 1.471771 3.113085 20 H 3.191659 4.149678 3.272408 2.136668 3.311212 21 H 3.515985 4.152997 2.931747 2.135093 4.127404 22 C 2.873724 4.182555 3.688084 2.440551 3.298256 23 H 3.952532 5.180109 4.521978 3.351199 4.399022 24 H 3.039696 4.540412 4.282016 2.957475 3.090685 25 C 2.546837 3.710685 3.591400 2.666121 3.252386 26 H 2.979875 3.731374 3.384037 2.771884 3.905394 27 H 3.472793 4.673610 4.680008 3.758691 4.041662 28 C 1.529231 2.696045 3.203421 2.517246 2.182911 29 H 2.167041 3.451543 4.145671 3.357756 2.302508 30 H 2.175931 2.730342 3.453415 3.164961 2.943157 6 7 8 9 10 6 H 0.000000 7 C 2.168822 0.000000 8 H 2.279416 1.105886 0.000000 9 H 2.931381 1.110481 1.769729 0.000000 10 C 3.241929 1.541799 2.179003 2.177463 0.000000 11 H 4.007134 2.174865 2.371666 2.638614 1.105309 12 H 3.922442 2.172395 3.047834 2.363017 1.107765 13 C 3.297048 2.573823 3.042243 3.490431 1.539125 14 H 4.397509 3.517350 3.944312 4.325372 2.177021 15 H 3.062115 2.791350 2.872452 3.853564 2.173379 16 C 3.165098 3.130186 3.844315 3.949788 2.558171 17 H 3.498966 3.970791 4.509977 4.888561 3.489319 18 H 4.140362 3.820855 4.670279 4.449457 3.017374 19 C 4.238858 4.697216 5.642751 4.840080 4.999614 20 H 4.577470 5.453267 6.298967 5.678641 5.855686 21 H 4.879775 5.109841 6.109114 5.312628 5.078733 22 C 4.961271 5.072553 6.048369 4.866879 5.533844 23 H 5.999873 5.979479 7.001748 5.738729 6.261884 24 H 5.153349 5.552355 6.422629 5.312017 6.247387 25 C 4.654737 4.184348 5.177503 3.719227 4.684330 26 H 4.787272 3.962739 5.036320 3.560473 4.101908 27 H 5.600572 4.984373 5.930330 4.329965 5.506713 28 C 3.526715 3.153628 3.985763 2.634854 4.096394 29 H 4.069490 3.925993 4.576829 3.309769 5.049921 30 H 3.628014 2.604503 3.410003 1.793246 3.515245 11 12 13 14 15 11 H 0.000000 12 H 1.771326 0.000000 13 C 2.174865 2.168723 0.000000 14 H 2.448807 2.538079 1.104582 0.000000 15 H 2.544427 3.083547 1.106573 1.771022 0.000000 16 C 3.506034 2.764477 1.545158 2.180758 2.178350 17 H 4.333470 3.831480 2.191604 2.651534 2.393106 18 H 3.927249 2.822648 2.192528 2.399157 3.067143 19 C 6.094855 4.672933 4.916251 5.627510 5.528462 20 H 6.959296 5.650917 5.612662 6.352567 6.084358 21 H 6.153612 4.629164 4.832122 5.351568 5.565867 22 C 6.558108 5.037507 5.838738 6.556849 6.523596 23 H 7.265480 5.628016 6.527882 7.122291 7.304277 24 H 7.262865 5.867544 6.577809 7.388686 7.143015 25 C 5.591088 4.098097 5.363752 6.078977 6.101737 26 H 4.978744 3.334459 4.774561 5.343266 5.646488 27 H 6.314104 4.842520 6.331253 7.002847 7.089598 28 C 4.944521 3.831620 4.925847 5.815711 5.449462 29 H 5.823302 4.854069 5.922502 6.852032 6.348424 30 H 4.198516 3.231886 4.628693 5.459342 5.171998 16 17 18 19 20 16 C 0.000000 17 H 1.107886 0.000000 18 H 1.109678 1.770456 0.000000 19 C 3.627428 4.061111 3.514669 0.000000 20 H 4.228516 4.408090 4.219249 1.108258 0.000000 21 H 3.465379 3.867779 3.037156 1.107636 1.770569 22 C 4.782118 5.410557 4.612529 1.547174 2.193532 23 H 5.423094 6.035142 5.047544 2.183809 2.712641 24 H 5.528281 6.070463 5.506878 2.181735 2.361761 25 C 4.676943 5.539712 4.562026 2.554108 3.461045 26 H 4.173478 5.125810 3.881003 2.757143 3.824032 27 H 5.735866 6.626899 5.565485 3.504625 4.319511 28 C 4.489355 5.336591 4.732419 3.120503 3.879983 29 H 5.504269 6.287119 5.801845 3.806156 4.371881 30 H 4.538242 5.495530 4.796387 3.962740 4.824637 21 22 23 24 25 21 H 0.000000 22 C 2.197626 0.000000 23 H 2.373708 1.104015 0.000000 24 H 3.048041 1.106051 1.770512 0.000000 25 C 3.083465 1.540083 2.179198 2.173840 0.000000 26 H 2.915767 2.170146 2.542457 3.084233 1.108027 27 H 3.979339 2.177329 2.453507 2.548358 1.104676 28 C 3.897435 2.572171 3.517726 2.786472 1.544186 29 H 4.703750 3.016283 3.926278 2.833483 2.180618 30 H 4.574980 3.496517 4.331904 3.847882 2.179314 26 27 28 29 30 26 H 0.000000 27 H 1.771036 0.000000 28 C 2.175217 2.177551 0.000000 29 H 3.057635 2.388873 1.104933 0.000000 30 H 2.379740 2.622021 1.110193 1.769993 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7100298 0.7287807 0.6198328 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0125768523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000046 -0.000051 -0.000038 Rot= 1.000000 0.000014 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118791088017E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.84D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021186 0.000167823 -0.000085177 2 6 -0.000020796 -0.000045561 0.000131063 3 6 -0.000178801 0.000079301 -0.000196363 4 6 -0.000160424 0.000127734 0.000318429 5 1 -0.000009021 0.000056102 -0.000021098 6 1 -0.000024425 -0.000034652 0.000031875 7 6 0.000431610 0.000192141 0.000736532 8 1 0.000052504 -0.000023805 0.000114465 9 1 0.000065075 0.000072164 0.000077280 10 6 0.000322955 0.000509478 0.000317146 11 1 0.000051553 0.000044610 0.000063163 12 1 0.000030237 0.000098854 -0.000008112 13 6 -0.000206837 -0.000020628 -0.000386690 14 1 -0.000025469 0.000010629 -0.000059614 15 1 -0.000013173 -0.000059226 -0.000004454 16 6 -0.000469640 0.000110446 -0.000981475 17 1 -0.000054166 -0.000072590 -0.000116891 18 1 -0.000068007 0.000065897 -0.000143846 19 6 -0.000326951 0.000174245 0.000922727 20 1 -0.000044839 0.000086027 0.000125204 21 1 -0.000046304 -0.000055352 0.000130323 22 6 -0.000036444 -0.000169266 0.000093717 23 1 0.000007022 -0.000042870 0.000014851 24 1 -0.000023769 0.000031517 -0.000025395 25 6 0.000312318 -0.000707936 -0.000259494 26 1 0.000037498 -0.000103605 0.000007400 27 1 0.000041958 -0.000073151 -0.000065038 28 6 0.000276576 -0.000354685 -0.000580424 29 1 0.000020904 -0.000003636 -0.000089164 30 1 0.000037669 -0.000060005 -0.000060940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981475 RMS 0.000243515 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011898906 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.27508 # 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 0.724623 -0.909871 -0.861037 2 6 0 -0.842936 -0.701870 -0.934422 3 6 0 -0.539967 0.770376 -0.616368 4 6 0 0.794096 0.610167 -0.643702 5 1 0 1.146800 -1.263799 -1.813943 6 1 0 -1.213849 -0.851402 -1.964715 7 6 0 -1.783087 -1.363362 0.065100 8 1 0 -2.541286 -1.958561 -0.476869 9 1 0 -1.222091 -2.084787 0.696146 10 6 0 -2.483700 -0.331436 0.971524 11 1 0 -3.406341 -0.775314 1.387880 12 1 0 -1.828842 -0.105868 1.836069 13 6 0 -2.825219 0.982825 0.246914 14 1 0 -3.435621 1.625477 0.906038 15 1 0 -3.448904 0.761746 -0.640000 16 6 0 -1.557608 1.747508 -0.196013 17 1 0 -1.801595 2.456396 -1.011731 18 1 0 -1.169667 2.365893 0.639640 19 6 0 2.042887 1.322119 -0.327651 20 1 0 2.531916 1.696278 -1.249104 21 1 0 1.842185 2.214571 0.297040 22 6 0 2.977281 0.336584 0.413473 23 1 0 3.651877 0.895079 1.085688 24 1 0 3.623472 -0.181657 -0.319506 25 6 0 2.179765 -0.706164 1.218693 26 1 0 1.503727 -0.179189 1.920817 27 1 0 2.869502 -1.303884 1.841050 28 6 0 1.344853 -1.648830 0.325170 29 1 0 1.981200 -2.473967 -0.042430 30 1 0 0.548552 -2.123485 0.936218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583001 0.000000 3 C 2.117140 1.536378 0.000000 4 C 1.537067 2.117978 1.343926 0.000000 5 H 1.100695 2.246858 2.901247 2.237323 0.000000 6 H 2.231412 1.105188 2.214118 2.813023 2.401140 7 C 2.711456 1.523319 2.561754 3.322512 3.482091 8 H 3.451593 2.161716 3.387009 4.213189 3.984023 9 H 2.755892 2.171398 3.215578 3.622565 3.547706 10 C 3.739813 2.542038 2.741074 3.773528 4.669975 11 H 4.705379 3.459700 3.823907 4.867294 5.587610 12 H 3.800130 3.000475 2.905761 3.679915 4.849520 13 C 4.172677 2.857131 2.452095 3.745866 5.007134 14 H 5.182488 3.940287 3.381380 4.617689 6.061749 15 H 4.501276 3.003319 2.909046 4.245708 5.157662 16 C 3.565460 2.656212 1.472101 2.650374 4.358841 17 H 4.211442 3.301462 2.142588 3.206496 4.814191 18 H 4.070749 3.463466 2.125971 2.930171 4.955881 19 C 2.646526 3.576685 2.656861 1.471816 3.114323 20 H 3.195139 4.152079 3.270185 2.136859 3.316571 21 H 3.514573 4.151145 2.931665 2.134854 4.127816 22 C 2.872715 4.182017 3.690498 2.441058 3.297464 23 H 3.951759 5.180197 4.525937 3.352444 4.398184 24 H 3.037577 4.538451 4.281205 2.955919 3.088410 25 C 2.546411 3.711151 3.597855 2.668580 3.251901 26 H 2.979867 3.732614 3.393473 2.775503 3.905408 27 H 3.472323 4.674170 4.686783 3.760970 4.040827 28 C 1.528997 2.696243 3.208052 2.518951 2.182494 29 H 2.166909 3.451336 4.148668 3.358961 2.301953 30 H 2.175772 2.730663 3.459744 3.166905 2.942847 6 7 8 9 10 6 H 0.000000 7 C 2.169397 0.000000 8 H 2.280696 1.105829 0.000000 9 H 2.932830 1.110581 1.769795 0.000000 10 C 3.241047 1.541860 2.179150 2.177551 0.000000 11 H 4.006582 2.174971 2.371852 2.638970 1.105281 12 H 3.921734 2.172491 3.047906 2.362984 1.107771 13 C 3.294268 2.573652 3.042406 3.490283 1.539148 14 H 4.394590 3.517272 3.944313 4.325487 2.177143 15 H 3.058199 2.790734 2.872360 3.853146 2.173402 16 C 3.162405 3.129942 3.844665 3.949052 2.557890 17 H 3.492155 3.968685 4.508333 4.886207 3.488635 18 H 4.139517 3.822790 4.672133 4.451348 3.018677 19 C 4.243878 4.690857 5.639128 4.828587 4.991201 20 H 4.586232 5.450484 6.300124 5.672126 5.848009 21 H 4.884165 5.098824 6.101539 5.294672 5.064619 22 C 4.963130 5.066783 6.042762 4.855684 5.529917 23 H 6.002537 5.973357 6.995721 5.725986 6.258009 24 H 5.153149 5.547543 6.417662 5.304049 6.243936 25 C 4.655298 4.179340 5.170275 3.707598 4.685020 26 H 4.788992 3.955894 5.027642 3.544179 4.101695 27 H 5.600209 4.980374 5.922666 4.319925 5.509855 28 C 3.525113 3.151689 3.980110 2.629997 4.100136 29 H 4.066477 3.926177 4.572446 3.310292 5.055084 30 H 3.624868 2.602533 3.401634 1.787263 3.522391 11 12 13 14 15 11 H 0.000000 12 H 1.771309 0.000000 13 C 2.174984 2.168740 0.000000 14 H 2.448842 2.538553 1.104553 0.000000 15 H 2.544928 3.083548 1.106560 1.771000 0.000000 16 C 3.505875 2.763680 1.545239 2.180904 2.178497 17 H 4.333277 3.830914 2.191667 2.652981 2.392415 18 H 3.928072 2.824103 2.192707 2.398693 3.066868 19 C 6.085750 4.659518 4.913624 5.623883 5.529136 20 H 6.951643 5.637573 5.607671 6.345167 6.083959 21 H 6.138108 4.607547 4.827460 5.345386 5.566360 22 C 6.552588 5.031736 5.840751 6.559663 6.525827 23 H 7.259475 5.621677 6.531770 7.127299 7.308684 24 H 7.258503 5.863444 6.577421 7.389079 7.142214 25 C 5.589095 4.100053 5.370931 6.088256 6.106669 26 H 4.974751 3.334452 4.784558 5.355721 5.654351 27 H 6.314345 4.848681 6.340359 7.014983 7.095399 28 C 4.946335 3.838735 4.931656 5.823352 5.451838 29 H 5.827247 4.863443 5.927461 6.859081 6.349249 30 H 4.202707 3.245384 4.637525 5.470765 5.175778 16 17 18 19 20 16 C 0.000000 17 H 1.107902 0.000000 18 H 1.109600 1.770466 0.000000 19 C 3.627926 4.066275 3.513633 0.000000 20 H 4.223249 4.406069 4.209210 1.108251 0.000000 21 H 3.466965 3.879239 3.035050 1.107696 1.770569 22 C 4.788256 5.418714 4.622383 1.547138 2.193463 23 H 5.432139 6.047912 5.060587 2.183744 2.710625 24 H 5.529965 6.072055 5.512182 2.181664 2.362686 25 C 4.689334 5.552279 4.581651 2.554182 3.462045 26 H 4.191050 5.145027 3.907159 2.756851 3.823996 27 H 5.749776 6.640573 5.587982 3.504632 4.320184 28 C 4.497891 5.342314 4.747600 3.120891 3.882937 29 H 5.510681 6.289480 5.815275 3.807285 4.376104 30 H 4.549994 5.503908 4.816093 3.962649 4.827002 21 22 23 24 25 21 H 0.000000 22 C 2.197460 0.000000 23 H 2.374449 1.104024 0.000000 24 H 3.048773 1.106072 1.770519 0.000000 25 C 3.081249 1.540044 2.179170 2.173811 0.000000 26 H 2.912266 2.170131 2.542842 3.084213 1.108020 27 H 3.977295 2.177322 2.453186 2.548699 1.104688 28 C 3.895381 2.571865 3.517417 2.785733 1.544047 29 H 4.702866 3.016491 3.926102 2.833463 2.180593 30 H 4.571735 3.496273 4.331824 3.847424 2.179323 26 27 28 29 30 26 H 0.000000 27 H 1.771057 0.000000 28 C 2.175126 2.177483 0.000000 29 H 3.057503 2.388654 1.104951 0.000000 30 H 2.379513 2.622456 1.110303 1.770048 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7101928 0.7287953 0.6195593 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0054288611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000047 -0.000045 -0.000041 Rot= 1.000000 0.000012 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117446398554E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.97D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019651 0.000150105 -0.000071328 2 6 -0.000020047 -0.000048626 0.000125944 3 6 -0.000167016 0.000067543 -0.000181399 4 6 -0.000151624 0.000112843 0.000300705 5 1 -0.000008843 0.000051898 -0.000018425 6 1 -0.000021947 -0.000032885 0.000030243 7 6 0.000387158 0.000184147 0.000677953 8 1 0.000047673 -0.000019893 0.000105444 9 1 0.000057681 0.000067051 0.000070487 10 6 0.000288827 0.000480467 0.000286604 11 1 0.000046794 0.000043000 0.000057380 12 1 0.000026448 0.000091407 -0.000008774 13 6 -0.000191274 -0.000011899 -0.000358290 14 1 -0.000022926 0.000010446 -0.000055135 15 1 -0.000012012 -0.000053358 -0.000003155 16 6 -0.000430587 0.000095984 -0.000911894 17 1 -0.000048783 -0.000069174 -0.000106781 18 1 -0.000062977 0.000058901 -0.000135224 19 6 -0.000312991 0.000160724 0.000865197 20 1 -0.000044059 0.000079600 0.000119733 21 1 -0.000043989 -0.000054511 0.000120539 22 6 -0.000031848 -0.000146217 0.000084009 23 1 0.000006246 -0.000038596 0.000013247 24 1 -0.000022460 0.000031944 -0.000023142 25 6 0.000310032 -0.000658349 -0.000248867 26 1 0.000037913 -0.000098002 0.000006353 27 1 0.000041141 -0.000067171 -0.000063072 28 6 0.000267359 -0.000329371 -0.000538938 29 1 0.000019655 -0.000002557 -0.000082934 30 1 0.000036806 -0.000055450 -0.000056479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911894 RMS 0.000226434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.012785480 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.45047 # 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 0.724793 -0.908291 -0.861774 2 6 0 -0.843095 -0.702360 -0.933122 3 6 0 -0.541696 0.770940 -0.618298 4 6 0 0.792492 0.611255 -0.640547 5 1 0 1.145976 -1.257604 -1.817000 6 1 0 -1.216742 -0.855587 -1.961686 7 6 0 -1.779122 -1.361375 0.072175 8 1 0 -2.536628 -1.961957 -0.464691 9 1 0 -1.214320 -2.077511 0.705998 10 6 0 -2.480738 -0.326448 0.974505 11 1 0 -3.401230 -0.770541 1.395292 12 1 0 -1.824675 -0.094239 1.836382 13 6 0 -2.827246 0.982796 0.243162 14 1 0 -3.438634 1.627337 0.899476 15 1 0 -3.451408 0.754982 -0.641692 16 6 0 -1.562137 1.748411 -0.205539 17 1 0 -1.808343 2.449694 -1.027164 18 1 0 -1.176491 2.374889 0.625031 19 6 0 2.039512 1.323731 -0.318546 20 1 0 2.527518 1.707304 -1.236657 21 1 0 1.836062 2.210238 0.313782 22 6 0 2.977004 0.335077 0.414380 23 1 0 3.652942 0.890579 1.087744 24 1 0 3.621664 -0.178299 -0.323386 25 6 0 2.183108 -0.713089 1.216060 26 1 0 1.507886 -0.190877 1.922503 27 1 0 2.875292 -1.312942 1.833653 28 6 0 1.347706 -1.652281 0.319568 29 1 0 1.984186 -2.475077 -0.053074 30 1 0 0.552829 -2.130700 0.929712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582963 0.000000 3 C 2.117331 1.536414 0.000000 4 C 1.537057 2.118097 1.343894 0.000000 5 H 1.100850 2.246317 2.898294 2.236432 0.000000 6 H 2.232072 1.105004 2.214942 2.816746 2.401039 7 C 2.710560 1.523505 2.560223 3.318500 3.483669 8 H 3.450327 2.161958 3.387045 4.211340 3.985777 9 H 2.754114 2.171535 3.212453 3.615238 3.550882 10 C 3.739772 2.542091 2.738826 3.768517 4.670397 11 H 4.705039 3.459799 3.821995 4.862233 5.588661 12 H 3.800330 3.000577 2.901727 3.671847 4.850297 13 C 4.173018 2.856615 2.451681 3.744528 5.005013 14 H 5.183198 3.939890 3.380726 4.615899 6.059767 15 H 4.500619 3.002011 2.909850 4.246333 5.154395 16 C 3.566338 2.655688 1.472115 2.650780 4.355090 17 H 4.209537 3.297877 2.142378 3.208375 4.805819 18 H 4.074891 3.465322 2.126378 2.930697 4.955035 19 C 2.646792 3.576615 2.656702 1.471858 3.115616 20 H 3.198702 4.154473 3.267907 2.137050 3.322068 21 H 3.513129 4.149203 2.931567 2.134603 4.128242 22 C 2.871756 4.181530 3.692918 2.441564 3.296718 23 H 3.951026 5.180319 4.529887 3.353682 4.397398 24 H 3.035557 4.536573 4.280372 2.954352 3.086229 25 C 2.546012 3.711739 3.604409 2.671084 3.251398 26 H 2.979953 3.734076 3.403168 2.779286 3.905479 27 H 3.471846 4.674855 4.693659 3.763277 4.039909 28 C 1.528761 2.696515 3.212698 2.520651 2.182061 29 H 2.166768 3.451164 4.151648 3.360165 2.301363 30 H 2.175610 2.731101 3.466098 3.168828 2.942541 6 7 8 9 10 6 H 0.000000 7 C 2.169950 0.000000 8 H 2.281917 1.105775 0.000000 9 H 2.934219 1.110668 1.769848 0.000000 10 C 3.240200 1.541927 2.179288 2.177644 0.000000 11 H 4.006060 2.175076 2.372033 2.639294 1.105253 12 H 3.921040 2.172587 3.047980 2.362979 1.107778 13 C 3.291616 2.573507 3.042546 3.490162 1.539172 14 H 4.391807 3.517216 3.944312 4.325611 2.177263 15 H 3.054513 2.790181 2.872265 3.852771 2.173427 16 C 3.159772 3.129693 3.844948 3.948362 2.557611 17 H 3.485428 3.966566 4.506600 4.883882 3.487946 18 H 4.138683 3.824719 4.673937 4.453297 3.020002 19 C 4.248827 4.684488 5.635438 4.817216 4.982744 20 H 4.594950 5.447658 6.301188 5.665694 5.840207 21 H 4.888421 5.087666 6.093738 5.276690 5.050356 22 C 4.964965 5.061204 6.037322 4.844876 5.526147 23 H 6.005160 5.967411 6.989835 5.713627 6.254280 24 H 5.152952 5.542980 6.412952 5.296544 6.240655 25 C 4.655895 4.174687 5.163380 3.696529 4.686075 26 H 4.790863 3.949456 5.019314 3.528411 4.101976 27 H 5.599868 4.976819 5.915445 4.310581 5.513472 28 C 3.523527 3.150061 3.974797 2.625667 4.104115 29 H 4.063433 3.926641 4.568422 3.311298 5.060442 30 H 3.621806 2.601005 3.393755 1.782048 3.529853 11 12 13 14 15 11 H 0.000000 12 H 1.771291 0.000000 13 C 2.175098 2.168756 0.000000 14 H 2.448888 2.538992 1.104525 0.000000 15 H 2.545396 3.083551 1.106546 1.770979 0.000000 16 C 3.505716 2.762920 1.545316 2.181045 2.178641 17 H 4.333071 3.830373 2.191731 2.654443 2.391715 18 H 3.928930 2.825615 2.192883 2.398217 3.066583 19 C 6.076586 4.646105 4.910915 5.620128 5.529747 20 H 6.943840 5.624118 5.602524 6.337541 6.083457 21 H 6.122413 4.585839 4.822660 5.339029 5.566690 22 C 6.547247 5.026183 5.842788 6.562443 6.528099 23 H 7.253637 5.615568 6.535646 7.132231 7.313079 24 H 7.254353 5.859544 6.577048 7.389419 7.141475 25 C 5.587509 4.102450 5.378309 6.097689 6.111811 26 H 4.971256 3.335074 4.794900 5.368478 5.662539 27 H 6.315148 4.855403 6.349726 7.027347 7.101463 28 C 4.948438 3.846065 4.937580 5.831059 5.454395 29 H 5.831459 4.872972 5.932497 6.866159 6.350231 30 H 4.207301 3.259102 4.646517 5.482293 5.179805 16 17 18 19 20 16 C 0.000000 17 H 1.107918 0.000000 18 H 1.109524 1.770475 0.000000 19 C 3.628361 4.071353 3.512541 0.000000 20 H 4.217840 4.403943 4.198956 1.108244 0.000000 21 H 3.468535 3.890651 3.033062 1.107757 1.770569 22 C 4.794331 5.426711 4.632140 1.547096 2.193391 23 H 5.441095 6.060471 5.073530 2.183673 2.708590 24 H 5.531536 6.073435 5.517295 2.181587 2.363624 25 C 4.701786 5.564794 4.601285 2.554266 3.463054 26 H 4.208854 5.164352 3.933506 2.756623 3.824008 27 H 5.763763 6.654182 5.610509 3.504645 4.320837 28 C 4.506399 5.347947 4.762665 3.121287 3.885950 29 H 5.517020 6.291701 5.828540 3.808475 4.380456 30 H 4.561730 5.512215 4.835670 3.962508 4.829371 21 22 23 24 25 21 H 0.000000 22 C 2.197292 0.000000 23 H 2.375199 1.104036 0.000000 24 H 3.049502 1.106092 1.770527 0.000000 25 C 3.079024 1.540005 2.179135 2.173784 0.000000 26 H 2.908786 2.170108 2.543155 3.084191 1.108013 27 H 3.975274 2.177303 2.452880 2.548981 1.104701 28 C 3.893273 2.571613 3.517150 2.785121 1.543915 29 H 4.701989 3.016814 3.926048 2.833654 2.180567 30 H 4.568348 3.496033 4.331721 3.847060 2.179318 26 27 28 29 30 26 H 0.000000 27 H 1.771079 0.000000 28 C 2.175031 2.177412 0.000000 29 H 3.057341 2.388382 1.104972 0.000000 30 H 2.379219 2.622914 1.110401 1.770098 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7104016 0.7287715 0.6192674 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9958444996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000047 -0.000041 -0.000043 Rot= 1.000000 0.000010 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116199386869E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.75D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.93D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018138 0.000134002 -0.000058369 2 6 -0.000019091 -0.000050035 0.000119960 3 6 -0.000155068 0.000057546 -0.000166478 4 6 -0.000142448 0.000099701 0.000282675 5 1 -0.000008552 0.000047790 -0.000015810 6 1 -0.000019577 -0.000030933 0.000028555 7 6 0.000345994 0.000175049 0.000620626 8 1 0.000043243 -0.000016402 0.000096697 9 1 0.000050888 0.000062104 0.000063891 10 6 0.000256666 0.000449859 0.000257130 11 1 0.000042268 0.000041092 0.000051750 12 1 0.000022850 0.000084013 -0.000009329 13 6 -0.000176224 -0.000005157 -0.000330726 14 1 -0.000020588 0.000010047 -0.000050825 15 1 -0.000010802 -0.000047855 -0.000002012 16 6 -0.000393026 0.000082690 -0.000842410 17 1 -0.000043660 -0.000065605 -0.000096778 18 1 -0.000058144 0.000052131 -0.000126496 19 6 -0.000297020 0.000147203 0.000806987 20 1 -0.000043071 0.000073086 0.000114132 21 1 -0.000041301 -0.000053603 0.000110734 22 6 -0.000027167 -0.000126228 0.000073302 23 1 0.000005708 -0.000034739 0.000011438 24 1 -0.000021399 0.000031847 -0.000021035 25 6 0.000305081 -0.000608581 -0.000237170 26 1 0.000038145 -0.000092130 0.000005274 27 1 0.000039905 -0.000061212 -0.000060874 28 6 0.000254813 -0.000303337 -0.000496422 29 1 0.000018028 -0.000001663 -0.000076496 30 1 0.000035412 -0.000050682 -0.000051917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842410 RMS 0.000209432 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.013828181 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.62586 # 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 0.724960 -0.906759 -0.862428 2 6 0 -0.843259 -0.702902 -0.931788 3 6 0 -0.543432 0.771444 -0.620215 4 6 0 0.790864 0.612288 -0.637340 5 1 0 1.145131 -1.251452 -1.819957 6 1 0 -1.219555 -0.859845 -1.958633 7 6 0 -1.775290 -1.359337 0.079177 8 1 0 -2.532113 -1.965148 -0.452649 9 1 0 -1.206838 -2.070261 0.715731 10 6 0 -2.477896 -0.321407 0.977399 11 1 0 -3.396283 -0.765636 1.402548 12 1 0 -1.820676 -0.082655 1.836611 13 6 0 -2.829271 0.982833 0.239413 14 1 0 -3.441584 1.629273 0.892946 15 1 0 -3.453924 0.748389 -0.643343 16 6 0 -1.566615 1.749245 -0.215050 17 1 0 -1.814955 2.442903 -1.042507 18 1 0 -1.183248 2.383720 0.610386 19 6 0 2.036050 1.325322 -0.309363 20 1 0 2.522941 1.718411 -1.224026 21 1 0 1.829791 2.205733 0.330635 22 6 0 2.976763 0.333663 0.415232 23 1 0 3.654036 0.886209 1.089707 24 1 0 3.619878 -0.174720 -0.327353 25 6 0 2.186658 -0.720017 1.213347 26 1 0 1.512363 -0.202682 1.924239 27 1 0 2.881416 -1.321986 1.825997 28 6 0 1.350636 -1.655715 0.314000 29 1 0 1.987181 -2.476177 -0.063705 30 1 0 0.557240 -2.137841 0.923312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582934 0.000000 3 C 2.117510 1.536447 0.000000 4 C 1.537046 2.118203 1.343864 0.000000 5 H 1.101009 2.245762 2.895295 2.235534 0.000000 6 H 2.232712 1.104826 2.215763 2.820421 2.400901 7 C 2.709741 1.523693 2.558682 3.314491 3.485285 8 H 3.449149 2.162190 3.387014 4.209449 3.987608 9 H 2.752484 2.171676 3.209384 3.608003 3.554141 10 C 3.739770 2.542158 2.736575 3.763504 4.670814 11 H 4.704750 3.459911 3.820071 4.857161 5.589722 12 H 3.800555 3.000680 2.897728 3.663812 4.851039 13 C 4.173388 2.856162 2.451267 3.743178 5.002890 14 H 5.183906 3.939541 3.380061 4.614071 6.057753 15 H 4.500065 3.000837 2.910676 4.246974 5.151222 16 C 3.567179 2.655180 1.472127 2.651171 4.351261 17 H 4.207592 3.294320 2.142167 3.210235 4.797374 18 H 4.078932 3.467150 2.126777 2.931196 4.954028 19 C 2.647078 3.576525 2.656527 1.471895 3.116953 20 H 3.202344 4.156858 3.265575 2.137241 3.327699 21 H 3.511646 4.147176 2.931465 2.134341 4.128672 22 C 2.870832 4.181088 3.695345 2.442067 3.295988 23 H 3.950323 5.180480 4.533844 3.354918 4.396629 24 H 3.033602 4.534745 4.279503 2.952761 3.084087 25 C 2.545639 3.712451 3.611066 2.673634 3.250867 26 H 2.980141 3.735782 3.413131 2.783240 3.905609 27 H 3.471361 4.675666 4.700637 3.765615 4.038892 28 C 1.528525 2.696853 3.217351 2.522346 2.181613 29 H 2.166619 3.451009 4.154606 3.361376 2.300744 30 H 2.175445 2.731637 3.472448 3.170713 2.942249 6 7 8 9 10 6 H 0.000000 7 C 2.170485 0.000000 8 H 2.283088 1.105724 0.000000 9 H 2.935556 1.110743 1.769891 0.000000 10 C 3.239385 1.541997 2.179417 2.177739 0.000000 11 H 4.005565 2.175180 2.372208 2.639589 1.105227 12 H 3.920363 2.172683 3.048054 2.362996 1.107784 13 C 3.289081 2.573385 3.042670 3.490065 1.539197 14 H 4.389149 3.517179 3.944315 4.325742 2.177379 15 H 3.051035 2.789688 2.872174 3.852437 2.173453 16 C 3.157195 3.129441 3.845173 3.947711 2.557336 17 H 3.478784 3.964440 4.504793 4.881584 3.487251 18 H 4.137861 3.826640 4.675696 4.455289 3.021345 19 C 4.253706 4.678106 5.631682 4.805947 4.974252 20 H 4.603621 5.444783 6.302158 5.659324 5.832281 21 H 4.892548 5.076373 6.085720 5.258663 5.035961 22 C 4.966767 5.055807 6.032036 4.834426 5.522540 23 H 6.007742 5.961646 6.984092 5.701638 6.250723 24 H 5.152726 5.538630 6.408457 5.289451 6.237527 25 C 4.656532 4.170384 5.156810 3.686001 4.687496 26 H 4.792904 3.943446 5.011354 3.513175 4.102776 27 H 5.599550 4.973700 5.908654 4.301911 5.517563 28 C 3.521952 3.148713 3.969791 2.621814 4.108300 29 H 4.060349 3.927332 4.564696 3.312711 5.065950 30 H 3.618823 2.599871 3.386325 1.777535 3.537571 11 12 13 14 15 11 H 0.000000 12 H 1.771274 0.000000 13 C 2.175207 2.168771 0.000000 14 H 2.448946 2.539398 1.104499 0.000000 15 H 2.545832 3.083554 1.106532 1.770958 0.000000 16 C 3.505558 2.762194 1.545389 2.181183 2.178780 17 H 4.332853 3.829855 2.191794 2.655917 2.391010 18 H 3.929820 2.827180 2.193057 2.397731 3.066287 19 C 6.067371 4.632703 4.908137 5.616263 5.530300 20 H 6.935892 5.610557 5.597224 6.329698 6.082849 21 H 6.106544 4.564054 4.817745 5.332531 5.566878 22 C 6.542092 5.020862 5.844858 6.565210 6.530414 23 H 7.247997 5.609726 6.539542 7.137133 7.317482 24 H 7.250397 5.855839 6.576677 7.389707 7.140775 25 C 5.586332 4.105291 5.385888 6.107284 6.117163 26 H 4.968288 3.336350 4.805608 5.381562 5.671069 27 H 6.316514 4.862687 6.359355 7.039946 7.107787 28 C 4.950799 3.853580 4.943594 5.838809 5.457107 29 H 5.835884 4.882615 5.937579 6.873238 6.351334 30 H 4.212239 3.272979 4.655618 5.493875 5.184031 16 17 18 19 20 16 C 0.000000 17 H 1.107934 0.000000 18 H 1.109448 1.770484 0.000000 19 C 3.628746 4.076362 3.511414 0.000000 20 H 4.212298 4.401725 4.188501 1.108237 0.000000 21 H 3.470119 3.902043 3.031228 1.107820 1.770569 22 C 4.800355 5.434561 4.641821 1.547050 2.193319 23 H 5.449992 6.072848 5.086413 2.183597 2.706528 24 H 5.532989 6.074604 5.522227 2.181505 2.364580 25 C 4.714300 5.577261 4.620931 2.554357 3.464073 26 H 4.226900 5.183796 3.960051 2.756451 3.824061 27 H 5.777830 6.667729 5.633069 3.504661 4.321477 28 C 4.514864 5.353480 4.777598 3.121691 3.889029 29 H 5.523275 6.293778 5.841628 3.809742 4.384969 30 H 4.573408 5.520414 4.855073 3.962306 4.831741 21 22 23 24 25 21 H 0.000000 22 C 2.197122 0.000000 23 H 2.375963 1.104048 0.000000 24 H 3.050233 1.106112 1.770536 0.000000 25 C 3.076775 1.539966 2.179093 2.173759 0.000000 26 H 2.905305 2.170077 2.543401 3.084165 1.108005 27 H 3.973264 2.177274 2.452589 2.549209 1.104716 28 C 3.891098 2.571412 3.516924 2.784626 1.543791 29 H 4.701123 3.017259 3.926118 2.834063 2.180540 30 H 4.564788 3.495793 4.331595 3.846786 2.179300 26 27 28 29 30 26 H 0.000000 27 H 1.771101 0.000000 28 C 2.174932 2.177338 0.000000 29 H 3.057148 2.388051 1.104993 0.000000 30 H 2.378856 2.623405 1.110488 1.770143 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7106631 0.7287098 0.6189575 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9840162526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000048 -0.000036 -0.000045 Rot= 1.000000 0.000009 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115049546056E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.89D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016662 0.000119328 -0.000046261 2 6 -0.000017950 -0.000050000 0.000113235 3 6 -0.000142989 0.000049114 -0.000151592 4 6 -0.000132917 0.000088115 0.000264364 5 1 -0.000008157 0.000043771 -0.000013262 6 1 -0.000017305 -0.000028818 0.000026817 7 6 0.000307745 0.000164962 0.000564480 8 1 0.000039170 -0.000013288 0.000088202 9 1 0.000044621 0.000057302 0.000057475 10 6 0.000226279 0.000417857 0.000228684 11 1 0.000037950 0.000038916 0.000046269 12 1 0.000019423 0.000076674 -0.000009784 13 6 -0.000161661 -0.000000178 -0.000303959 14 1 -0.000018436 0.000009457 -0.000046670 15 1 -0.000009547 -0.000042683 -0.000001016 16 6 -0.000356822 0.000070527 -0.000773071 17 1 -0.000038772 -0.000061886 -0.000086892 18 1 -0.000053490 0.000045584 -0.000117671 19 6 -0.000279239 0.000133794 0.000748184 20 1 -0.000041895 0.000066498 0.000108425 21 1 -0.000038280 -0.000052634 0.000100904 22 6 -0.000022432 -0.000108923 0.000061729 23 1 0.000005373 -0.000031244 0.000009448 24 1 -0.000020559 0.000031292 -0.000019053 25 6 0.000297671 -0.000558735 -0.000224464 26 1 0.000038194 -0.000086025 0.000004166 27 1 0.000038277 -0.000055277 -0.000058460 28 6 0.000239439 -0.000276794 -0.000453070 29 1 0.000016094 -0.000000946 -0.000069892 30 1 0.000033553 -0.000045761 -0.000047264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773071 RMS 0.000192502 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015069577 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.80125 # 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 0.725122 -0.905267 -0.862993 2 6 0 -0.843426 -0.703489 -0.930421 3 6 0 -0.545175 0.771895 -0.622116 4 6 0 0.789212 0.613272 -0.634077 5 1 0 1.144274 -1.245340 -1.822804 6 1 0 -1.222286 -0.864163 -1.955557 7 6 0 -1.771582 -1.357254 0.086106 8 1 0 -2.527726 -1.968153 -0.440743 9 1 0 -1.199623 -2.063031 0.725349 10 6 0 -2.475174 -0.316322 0.980200 11 1 0 -3.391502 -0.760614 1.409638 12 1 0 -1.816853 -0.071121 1.836757 13 6 0 -2.831299 0.982925 0.235659 14 1 0 -3.444484 1.631272 0.886436 15 1 0 -3.456450 0.741955 -0.644966 16 6 0 -1.571046 1.750010 -0.224542 17 1 0 -1.821438 2.436030 -1.057749 18 1 0 -1.189948 2.392385 0.595719 19 6 0 2.032508 1.326888 -0.300100 20 1 0 2.518184 1.729602 -1.211207 21 1 0 1.823391 2.201042 0.347613 22 6 0 2.976566 0.332326 0.416009 23 1 0 3.655194 0.881944 1.091537 24 1 0 3.618092 -0.170951 -0.331443 25 6 0 2.190422 -0.726943 1.210554 26 1 0 1.517185 -0.214587 1.926029 27 1 0 2.887880 -1.331017 1.818072 28 6 0 1.353621 -1.659122 0.308483 29 1 0 1.990140 -2.477283 -0.074292 30 1 0 0.561750 -2.144866 0.917045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582909 0.000000 3 C 2.117675 1.536478 0.000000 4 C 1.537032 2.118297 1.343835 0.000000 5 H 1.101170 2.245195 2.892253 2.234631 0.000000 6 H 2.233334 1.104651 2.216581 2.824048 2.400734 7 C 2.708987 1.523880 2.557133 3.310483 3.486930 8 H 3.448049 2.162413 3.386927 4.207518 3.989503 9 H 2.750980 2.171821 3.206364 3.600847 3.557465 10 C 3.739801 2.542239 2.734325 3.758491 4.671222 11 H 4.704505 3.460034 3.818139 4.852082 5.590787 12 H 3.800800 3.000788 2.893769 3.655816 4.851747 13 C 4.173779 2.855762 2.450853 3.741816 5.000762 14 H 5.184606 3.939236 3.379387 4.612209 6.055706 15 H 4.499602 2.999781 2.911519 4.247625 5.148136 16 C 3.567982 2.654685 1.472136 2.651548 4.347358 17 H 4.205610 3.290790 2.141954 3.212077 4.788866 18 H 4.082871 3.468950 2.127167 2.931675 4.952867 19 C 2.647380 3.576413 2.656343 1.471929 3.118324 20 H 3.206066 4.159230 3.263188 2.137433 3.333461 21 H 3.510116 4.145067 2.931371 2.134071 4.129099 22 C 2.869927 4.180685 3.697780 2.442566 3.295240 23 H 3.949637 5.180684 4.537820 3.356156 4.395844 24 H 3.031673 4.532937 4.278580 2.951128 3.081923 25 C 2.545290 3.713295 3.617829 2.676234 3.250296 26 H 2.980444 3.737755 3.423378 2.787371 3.905799 27 H 3.470864 4.676607 4.707720 3.767984 4.037758 28 C 1.528288 2.697246 3.222000 2.524034 2.181153 29 H 2.166461 3.450855 4.157534 3.362605 2.300102 30 H 2.175278 2.732256 3.478764 3.172545 2.941982 6 7 8 9 10 6 H 0.000000 7 C 2.171003 0.000000 8 H 2.284213 1.105677 0.000000 9 H 2.936844 1.110807 1.769924 0.000000 10 C 3.238600 1.542072 2.179538 2.177837 0.000000 11 H 4.005091 2.175283 2.372376 2.639862 1.105201 12 H 3.919703 2.172778 3.048127 2.363028 1.107791 13 C 3.286653 2.573286 3.042785 3.489987 1.539223 14 H 4.386603 3.517160 3.944326 4.325878 2.177493 15 H 3.047745 2.789251 2.872094 3.852139 2.173481 16 C 3.154671 3.129186 3.845350 3.947091 2.557065 17 H 3.472221 3.962308 4.502929 4.879307 3.486552 18 H 4.137047 3.828550 4.677413 4.457311 3.022702 19 C 4.258512 4.671710 5.627860 4.794764 4.965733 20 H 4.612244 5.441856 6.303033 5.652999 5.824234 21 H 4.896552 5.064947 6.077492 5.240574 5.021449 22 C 4.968528 5.050587 6.026894 4.824311 5.519105 23 H 6.010281 5.956072 6.978498 5.690010 6.247371 24 H 5.152431 5.534460 6.404136 5.282722 6.234536 25 C 4.657216 4.166431 5.150563 3.675997 4.689292 26 H 4.795139 3.937891 5.003789 3.498488 4.104128 27 H 5.599258 4.971014 5.902286 4.293899 5.522136 28 C 3.520388 3.147614 3.965059 2.618391 4.112662 29 H 4.057215 3.928199 4.561207 3.314456 5.071562 30 H 3.615913 2.599083 3.379302 1.773663 3.545486 11 12 13 14 15 11 H 0.000000 12 H 1.771257 0.000000 13 C 2.175312 2.168785 0.000000 14 H 2.449013 2.539771 1.104472 0.000000 15 H 2.546239 3.083557 1.106518 1.770938 0.000000 16 C 3.505401 2.761502 1.545459 2.181317 2.178917 17 H 4.332624 3.829360 2.191857 2.657399 2.390301 18 H 3.930739 2.828789 2.193229 2.397237 3.065983 19 C 6.058114 4.619325 4.905300 5.612304 5.530799 20 H 6.927799 5.596895 5.591773 6.321645 6.082132 21 H 6.090518 4.542208 4.812742 5.325925 5.566944 22 C 6.537132 5.015790 5.846974 6.567986 6.532775 23 H 7.242590 5.604193 6.543494 7.142058 7.321920 24 H 7.246618 5.852323 6.576298 7.389941 7.140087 25 C 5.585574 4.108586 5.393677 6.117057 6.122726 26 H 4.965884 3.338316 4.816710 5.395007 5.679967 27 H 6.318450 4.870544 6.369252 7.052797 7.114372 28 C 4.953388 3.861253 4.949674 5.846583 5.459947 29 H 5.840468 4.892332 5.942675 6.880288 6.352519 30 H 4.217464 3.286950 4.664777 5.505458 5.188405 16 17 18 19 20 16 C 0.000000 17 H 1.107950 0.000000 18 H 1.109374 1.770492 0.000000 19 C 3.629096 4.081315 3.510270 0.000000 20 H 4.206629 4.399422 4.177859 1.108231 0.000000 21 H 3.471742 3.913444 3.029584 1.107884 1.770568 22 C 4.806340 5.442277 4.651448 1.547000 2.193245 23 H 5.458863 6.085073 5.099281 2.183515 2.704430 24 H 5.534318 6.075555 5.526986 2.181418 2.365562 25 C 4.726884 5.589688 4.640595 2.554453 3.465107 26 H 4.245205 5.203374 3.986802 2.756330 3.824149 27 H 5.791979 6.681218 5.655665 3.504679 4.322106 28 C 4.523270 5.358905 4.792385 3.122101 3.892186 29 H 5.529432 6.295709 5.854531 3.811102 4.389680 30 H 4.584986 5.528472 4.874253 3.962025 4.834107 21 22 23 24 25 21 H 0.000000 22 C 2.196950 0.000000 23 H 2.376751 1.104062 0.000000 24 H 3.050971 1.106133 1.770547 0.000000 25 C 3.074488 1.539927 2.179045 2.173735 0.000000 26 H 2.901797 2.170038 2.543588 3.084136 1.107998 27 H 3.971251 2.177236 2.452309 2.549388 1.104732 28 C 3.888841 2.571260 3.516735 2.784239 1.543673 29 H 4.700270 3.017836 3.926317 2.834699 2.180512 30 H 4.561021 3.495548 4.331445 3.846594 2.179272 26 27 28 29 30 26 H 0.000000 27 H 1.771123 0.000000 28 C 2.174831 2.177261 0.000000 29 H 3.056920 2.387657 1.105016 0.000000 30 H 2.378419 2.623943 1.110565 1.770183 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109847 0.7286102 0.6186295 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9701042485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000049 -0.000033 -0.000047 Rot= 1.000000 0.000007 -0.000027 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113996404906E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.66D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015240 0.000105903 -0.000034963 2 6 -0.000016651 -0.000048708 0.000105895 3 6 -0.000130800 0.000042054 -0.000136721 4 6 -0.000123065 0.000077896 0.000245803 5 1 -0.000007675 0.000039831 -0.000010789 6 1 -0.000015126 -0.000026562 0.000025034 7 6 0.000272033 0.000153977 0.000509455 8 1 0.000035409 -0.000010506 0.000079931 9 1 0.000038810 0.000052624 0.000051226 10 6 0.000197460 0.000384660 0.000201221 11 1 0.000033815 0.000036503 0.000040936 12 1 0.000016156 0.000069396 -0.000010141 13 6 -0.000147565 0.000003266 -0.000277941 14 1 -0.000016457 0.000008699 -0.000042661 15 1 -0.000008255 -0.000037813 -0.000000160 16 6 -0.000321849 0.000059456 -0.000703928 17 1 -0.000034095 -0.000058022 -0.000077137 18 1 -0.000048996 0.000039263 -0.000108753 19 6 -0.000259825 0.000120592 0.000688844 20 1 -0.000040549 0.000059842 0.000102634 21 1 -0.000034960 -0.000051608 0.000091036 22 6 -0.000017668 -0.000093924 0.000049444 23 1 0.000005202 -0.000028062 0.000007307 24 1 -0.000019912 0.000030339 -0.000017171 25 6 0.000288021 -0.000508910 -0.000210807 26 1 0.000038070 -0.000079725 0.000003027 27 1 0.000036283 -0.000049366 -0.000055846 28 6 0.000221730 -0.000249958 -0.000409076 29 1 0.000013922 -0.000000392 -0.000063168 30 1 0.000031298 -0.000040743 -0.000042531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703928 RMS 0.000175644 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016566551 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.97664 # 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 0.725280 -0.903808 -0.863462 2 6 0 -0.843593 -0.704111 -0.929026 3 6 0 -0.546923 0.772303 -0.623996 4 6 0 0.787536 0.614215 -0.630752 5 1 0 1.143417 -1.239265 -1.825527 6 1 0 -1.224931 -0.868529 -1.952463 7 6 0 -1.767992 -1.355127 0.092957 8 1 0 -2.523452 -1.970990 -0.428976 9 1 0 -1.192655 -2.055813 0.734857 10 6 0 -2.472578 -0.311202 0.982904 11 1 0 -3.386892 -0.755492 1.416549 12 1 0 -1.813216 -0.059645 1.836821 13 6 0 -2.833336 0.983064 0.231891 14 1 0 -3.447353 1.633320 0.879929 15 1 0 -3.458979 0.735667 -0.646581 16 6 0 -1.575435 1.750708 -0.234009 17 1 0 -1.827797 2.429082 -1.072883 18 1 0 -1.196603 2.400880 0.581043 19 6 0 2.028892 1.328427 -0.290752 20 1 0 2.513243 1.740888 -1.198189 21 1 0 1.816883 2.196151 0.364734 22 6 0 2.976422 0.331052 0.416688 23 1 0 3.656457 0.877756 1.093188 24 1 0 3.616281 -0.167020 -0.335695 25 6 0 2.194411 -0.733864 1.207679 26 1 0 1.522388 -0.226577 1.927879 27 1 0 2.894696 -1.340036 1.809864 28 6 0 1.356642 -1.662493 0.303037 29 1 0 1.993013 -2.478414 -0.084800 30 1 0 0.566325 -2.151731 0.910944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582890 0.000000 3 C 2.117827 1.536507 0.000000 4 C 1.537018 2.118380 1.343808 0.000000 5 H 1.101335 2.244619 2.889174 2.233724 0.000000 6 H 2.233941 1.104480 2.217397 2.827627 2.400548 7 C 2.708289 1.524068 2.555579 3.306476 3.488597 8 H 3.447015 2.162627 3.386791 4.205548 3.991454 9 H 2.749584 2.171968 3.203387 3.593757 3.560835 10 C 3.739859 2.542331 2.732080 3.753482 4.671617 11 H 4.704297 3.460164 3.816204 4.846998 5.591851 12 H 3.801066 3.000903 2.889854 3.647864 4.852420 13 C 4.174186 2.855410 2.450438 3.740443 4.998628 14 H 5.185297 3.938968 3.378704 4.610317 6.053628 15 H 4.499216 2.998830 2.912374 4.248281 5.145126 16 C 3.568747 2.654200 1.472143 2.651915 4.343388 17 H 4.203596 3.287287 2.141741 3.213906 4.780309 18 H 4.086709 3.470720 2.127550 2.932137 4.951558 19 C 2.647693 3.576280 2.656153 1.471959 3.119718 20 H 3.209871 4.161588 3.260747 2.137625 3.339354 21 H 3.508534 4.142882 2.931299 2.133792 4.129513 22 C 2.869025 4.180314 3.700228 2.443058 3.294439 23 H 3.948956 5.180937 4.541833 3.357400 4.395003 24 H 3.029733 4.531113 4.277582 2.949438 3.079669 25 C 2.544966 3.714278 3.624704 2.678888 3.249670 26 H 2.980874 3.740028 3.433930 2.791689 3.906048 27 H 3.470350 4.677683 4.714912 3.770388 4.036484 28 C 1.528051 2.697686 3.226636 2.525716 2.180682 29 H 2.166297 3.450681 4.160428 3.363865 2.299442 30 H 2.175108 2.732940 3.485015 3.174305 2.941752 6 7 8 9 10 6 H 0.000000 7 C 2.171506 0.000000 8 H 2.285299 1.105632 0.000000 9 H 2.938090 1.110859 1.769949 0.000000 10 C 3.237842 1.542150 2.179653 2.177935 0.000000 11 H 4.004635 2.175384 2.372536 2.640117 1.105175 12 H 3.919063 2.172874 3.048198 2.363072 1.107797 13 C 3.284321 2.573207 3.042895 3.489926 1.539250 14 H 4.384160 3.517157 3.944348 4.326016 2.177603 15 H 3.044625 2.788866 2.872030 3.851877 2.173510 16 C 3.152196 3.128928 3.845488 3.946495 2.556798 17 H 3.465739 3.960177 4.501021 4.877050 3.485852 18 H 4.136241 3.830443 4.679093 4.459348 3.024069 19 C 4.263246 4.665299 5.623975 4.783651 4.957198 20 H 4.620815 5.438872 6.303810 5.646705 5.816068 21 H 4.900439 5.053391 6.069065 5.222405 5.006839 22 C 4.970236 5.045539 6.021890 4.814516 5.515859 23 H 6.012775 5.950704 6.973064 5.678743 6.244266 24 H 5.152028 5.530437 6.399947 5.276314 6.231669 25 C 4.657954 4.162836 5.144642 3.666514 4.691477 26 H 4.797595 3.932831 4.996655 3.484374 4.106080 27 H 5.598996 4.968768 5.896340 4.286539 5.527205 28 C 3.518832 3.146735 3.960573 2.615355 4.117176 29 H 4.054018 3.929189 4.557893 3.316461 5.077234 30 H 3.613074 2.598598 3.372650 1.770372 3.553541 11 12 13 14 15 11 H 0.000000 12 H 1.771240 0.000000 13 C 2.175412 2.168799 0.000000 14 H 2.449090 2.540114 1.104447 0.000000 15 H 2.546617 3.083561 1.106503 1.770918 0.000000 16 C 3.505247 2.760843 1.545527 2.181448 2.179050 17 H 4.332386 3.828885 2.191921 2.658886 2.389591 18 H 3.931682 2.830437 2.193400 2.396739 3.065671 19 C 6.048828 4.605986 4.902417 5.608272 5.531248 20 H 6.919564 5.583140 5.586173 6.313387 6.081297 21 H 6.074355 4.520318 4.807677 5.319247 5.566911 22 C 6.532387 5.010994 5.849150 6.570798 6.535185 23 H 7.237461 5.599021 6.547544 7.147061 7.326420 24 H 7.243003 5.848999 6.575896 7.390121 7.139384 25 C 5.585252 4.112355 5.401688 6.127029 6.128509 26 H 4.964095 3.341019 4.828243 5.408858 5.689269 27 H 6.320976 4.878992 6.379431 7.065919 7.121226 28 C 4.956176 3.869059 4.955799 5.854363 5.462889 29 H 5.845160 4.902086 5.947753 6.887281 6.353750 30 H 4.222919 3.300952 4.673943 5.516990 5.192882 16 17 18 19 20 16 C 0.000000 17 H 1.107966 0.000000 18 H 1.109300 1.770500 0.000000 19 C 3.629424 4.086223 3.509131 0.000000 20 H 4.200837 4.397037 4.167039 1.108225 0.000000 21 H 3.473433 3.924881 3.028168 1.107950 1.770567 22 C 4.812301 5.449869 4.661045 1.546946 2.193172 23 H 5.467742 6.097173 5.112181 2.183429 2.702285 24 H 5.535516 6.076279 5.531579 2.181327 2.366580 25 C 4.739546 5.602084 4.660286 2.554552 3.466158 26 H 4.263792 5.223106 4.013777 2.756249 3.824266 27 H 5.806220 6.694656 5.678308 3.504697 4.322729 28 C 4.531604 5.364214 4.807011 3.122517 3.895434 29 H 5.535482 6.297493 5.867240 3.812577 4.394631 30 H 4.596420 5.536356 4.893160 3.961650 4.836467 21 22 23 24 25 21 H 0.000000 22 C 2.196777 0.000000 23 H 2.377571 1.104077 0.000000 24 H 3.051723 1.106153 1.770559 0.000000 25 C 3.072145 1.539888 2.178993 2.173714 0.000000 26 H 2.898235 2.169992 2.543720 3.084105 1.107991 27 H 3.969220 2.177189 2.452042 2.549525 1.104749 28 C 3.886485 2.571153 3.516583 2.783952 1.543562 29 H 4.699432 3.018556 3.926650 2.835575 2.180485 30 H 4.557008 3.495292 4.331273 3.846481 2.179234 26 27 28 29 30 26 H 0.000000 27 H 1.771144 0.000000 28 C 2.174728 2.177181 0.000000 29 H 3.056654 2.387192 1.105039 0.000000 30 H 2.377905 2.624541 1.110633 1.770217 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113754 0.7284723 0.6182825 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9542217421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000049 -0.000030 -0.000050 Rot= 1.000000 0.000005 -0.000027 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113039486132E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.61D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.79D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013886 0.000093551 -0.000024436 2 6 -0.000015226 -0.000046351 0.000098057 3 6 -0.000118525 0.000036183 -0.000121831 4 6 -0.000112923 0.000068868 0.000227015 5 1 -0.000007117 0.000035964 -0.000008398 6 1 -0.000013034 -0.000024187 0.000023209 7 6 0.000238501 0.000142186 0.000455495 8 1 0.000031911 -0.000008022 0.000071862 9 1 0.000033392 0.000048045 0.000045137 10 6 0.000170017 0.000350458 0.000174707 11 1 0.000029841 0.000033879 0.000035747 12 1 0.000013034 0.000062186 -0.000010404 13 6 -0.000133927 0.000005394 -0.000252628 14 1 -0.000014632 0.000007799 -0.000038785 15 1 -0.000006939 -0.000033213 0.000000562 16 6 -0.000287992 0.000049452 -0.000635035 17 1 -0.000029607 -0.000054017 -0.000067525 18 1 -0.000044643 0.000033167 -0.000099752 19 6 -0.000238931 0.000107677 0.000629018 20 1 -0.000039053 0.000053117 0.000096778 21 1 -0.000031373 -0.000050532 0.000081115 22 6 -0.000012900 -0.000080865 0.000036617 23 1 0.000005154 -0.000025141 0.000005039 24 1 -0.000019429 0.000029057 -0.000015353 25 6 0.000276336 -0.000459212 -0.000196262 26 1 0.000037777 -0.000073269 0.000001853 27 1 0.000033941 -0.000043479 -0.000053056 28 6 0.000202165 -0.000223020 -0.000364651 29 1 0.000011581 0.000000010 -0.000056365 30 1 0.000028714 -0.000035685 -0.000037730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635035 RMS 0.000158865 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.018401809 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.15203 # 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 0.725434 -0.902376 -0.863825 2 6 0 -0.843759 -0.704763 -0.927602 3 6 0 -0.548677 0.772672 -0.625850 4 6 0 0.785837 0.615124 -0.627355 5 1 0 1.142571 -1.233225 -1.828108 6 1 0 -1.227486 -0.872929 -1.949355 7 6 0 -1.764515 -1.352960 0.099727 8 1 0 -2.519279 -1.973674 -0.417353 9 1 0 -1.185924 -2.048604 0.744255 10 6 0 -2.470117 -0.306057 0.985501 11 1 0 -3.382468 -0.750286 1.423262 12 1 0 -1.809784 -0.048234 1.836803 13 6 0 -2.835388 0.983241 0.228097 14 1 0 -3.450210 1.635406 0.873406 15 1 0 -3.461508 0.729514 -0.648209 16 6 0 -1.579789 1.751340 -0.243444 17 1 0 -1.834031 2.422072 -1.087898 18 1 0 -1.203227 2.409200 0.566376 19 6 0 2.025208 1.329938 -0.281314 20 1 0 2.508109 1.752280 -1.184964 21 1 0 1.810287 2.191042 0.382021 22 6 0 2.976344 0.329824 0.417239 23 1 0 3.657873 0.873620 1.094607 24 1 0 3.614417 -0.162953 -0.340160 25 6 0 2.198642 -0.740779 1.204718 26 1 0 1.528019 -0.238635 1.929800 27 1 0 2.901886 -1.349045 1.801352 28 6 0 1.359678 -1.665819 0.297687 29 1 0 1.995748 -2.479593 -0.095190 30 1 0 0.570928 -2.158385 0.905050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582873 0.000000 3 C 2.117965 1.536535 0.000000 4 C 1.537002 2.118451 1.343782 0.000000 5 H 1.101502 2.244035 2.886064 2.232815 0.000000 6 H 2.234534 1.104312 2.218209 2.831158 2.400351 7 C 2.707638 1.524256 2.554024 3.302469 3.490277 8 H 3.446038 2.162835 3.386615 4.203542 3.993450 9 H 2.748281 2.172117 3.200449 3.586726 3.564237 10 C 3.739940 2.542434 2.729843 3.748482 4.671997 11 H 4.704121 3.460300 3.814267 4.841915 5.592908 12 H 3.801352 3.001028 2.885990 3.639968 4.853059 13 C 4.174602 2.855098 2.450024 3.739062 4.996485 14 H 5.185974 3.938732 3.378014 4.608401 6.051518 15 H 4.498894 2.997969 2.913237 4.248937 5.142184 16 C 3.569473 2.653724 1.472148 2.652275 4.339359 17 H 4.201551 3.283813 2.141528 3.215722 4.771715 18 H 4.090446 3.472456 2.127925 2.932589 4.950109 19 C 2.648011 3.576125 2.655962 1.471987 3.121126 20 H 3.213761 4.163930 3.258248 2.137819 3.345380 21 H 3.506889 4.140623 2.931260 2.133507 4.129905 22 C 2.868107 4.179971 3.702691 2.443542 3.293544 23 H 3.948267 5.181246 4.545902 3.358655 4.394064 24 H 3.027737 4.529236 4.276490 2.947669 3.077254 25 C 2.544665 3.715412 3.631703 2.681600 3.248972 26 H 2.981449 3.742640 3.444816 2.796208 3.906361 27 H 3.469816 4.678904 4.722221 3.772829 4.035044 28 C 1.527815 2.698165 3.231250 2.527390 2.180201 29 H 2.166127 3.450468 4.163283 3.365168 2.298771 30 H 2.174936 2.733673 3.491169 3.175973 2.941573 6 7 8 9 10 6 H 0.000000 7 C 2.171996 0.000000 8 H 2.286350 1.105589 0.000000 9 H 2.939299 1.110903 1.769967 0.000000 10 C 3.237107 1.542231 2.179763 2.178032 0.000000 11 H 4.004190 2.175484 2.372686 2.640357 1.105150 12 H 3.918442 2.172969 3.048266 2.363121 1.107803 13 C 3.282075 2.573147 3.043006 3.489877 1.539277 14 H 4.381807 3.517170 3.944383 4.326154 2.177711 15 H 3.041654 2.788529 2.871989 3.851647 2.173539 16 C 3.149768 3.128669 3.845597 3.945916 2.556535 17 H 3.459340 3.958049 4.499086 4.874810 3.485151 18 H 4.135440 3.832317 4.680737 4.461385 3.025442 19 C 4.267904 4.658877 5.620029 4.772600 4.948662 20 H 4.629329 5.435831 6.304489 5.640433 5.807788 21 H 4.904212 5.041711 6.060445 5.204141 4.992149 22 C 4.971878 5.040667 6.017020 4.805032 5.512823 23 H 6.015220 5.945564 6.967806 5.667849 6.241459 24 H 5.151466 5.526529 6.395850 5.270191 6.228918 25 C 4.658754 4.159613 5.139058 3.657556 4.694076 26 H 4.800311 3.928316 4.990001 3.470878 4.108691 27 H 5.598768 4.966975 5.890827 4.279839 5.532798 28 C 3.517284 3.146053 3.956306 2.612668 4.121817 29 H 4.050744 3.930250 4.554690 3.318652 5.082923 30 H 3.610307 2.598374 3.366340 1.767607 3.561677 11 12 13 14 15 11 H 0.000000 12 H 1.771223 0.000000 13 C 2.175508 2.168811 0.000000 14 H 2.449175 2.540429 1.104423 0.000000 15 H 2.546969 3.083565 1.106489 1.770899 0.000000 16 C 3.505095 2.760216 1.545592 2.181575 2.179181 17 H 4.332140 3.828429 2.191983 2.660374 2.388882 18 H 3.932645 2.832115 2.193568 2.396238 3.065354 19 C 6.039526 4.592705 4.899500 5.604186 5.531653 20 H 6.911192 5.569302 5.580423 6.304928 6.080336 21 H 6.058077 4.498406 4.802580 5.312534 5.566800 22 C 6.527880 5.006507 5.851407 6.573678 6.537651 23 H 7.232668 5.594277 6.551740 7.152209 7.331014 24 H 7.239545 5.845878 6.575460 7.390251 7.138636 25 C 5.585395 4.116628 5.409944 6.137227 6.134525 26 H 4.962988 3.344523 4.840258 5.423170 5.699020 27 H 6.324126 4.888067 6.389914 7.079348 7.128362 28 C 4.959139 3.876976 4.961949 5.862130 5.465910 29 H 5.849906 4.911840 5.952782 6.894190 6.354986 30 H 4.228548 3.314919 4.683062 5.528418 5.197414 16 17 18 19 20 16 C 0.000000 17 H 1.107981 0.000000 18 H 1.109228 1.770509 0.000000 19 C 3.629741 4.091096 3.508016 0.000000 20 H 4.194922 4.394568 4.156050 1.108219 0.000000 21 H 3.475221 3.936380 3.027019 1.108018 1.770567 22 C 4.818253 5.457348 4.670639 1.546889 2.193098 23 H 5.476667 6.109177 5.125166 2.183341 2.700082 24 H 5.536574 6.076764 5.536016 2.181232 2.367642 25 C 4.752301 5.614460 4.680017 2.554650 3.467231 26 H 4.282694 5.243019 4.040998 2.756201 3.824405 27 H 5.820566 6.708055 5.701011 3.504713 4.323350 28 C 4.539853 5.369401 4.821458 3.122937 3.898788 29 H 5.541411 6.299126 5.879746 3.814189 4.399872 30 H 4.607664 5.544028 4.911736 3.961160 4.838814 21 22 23 24 25 21 H 0.000000 22 C 2.196602 0.000000 23 H 2.378435 1.104093 0.000000 24 H 3.052495 1.106174 1.770573 0.000000 25 C 3.069727 1.539849 2.178937 2.173695 0.000000 26 H 2.894585 2.169938 2.543803 3.084072 1.107983 27 H 3.967154 2.177135 2.451785 2.549625 1.104768 28 C 3.884011 2.571089 3.516466 2.783757 1.543458 29 H 4.698612 3.019434 3.927126 2.836710 2.180459 30 H 4.552700 3.495021 4.331076 3.846443 2.179187 26 27 28 29 30 26 H 0.000000 27 H 1.771163 0.000000 28 C 2.174623 2.177099 0.000000 29 H 3.056346 2.386649 1.105064 0.000000 30 H 2.377304 2.625214 1.110692 1.770245 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7118456 0.7282945 0.6179147 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9364178034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000050 -0.000028 -0.000052 Rot= 1.000000 0.000004 -0.000027 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112178262841E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012602 0.000082119 -0.000014657 2 6 -0.000013697 -0.000043094 0.000089837 3 6 -0.000106191 0.000031329 -0.000106899 4 6 -0.000102515 0.000060860 0.000208036 5 1 -0.000006498 0.000032164 -0.000006102 6 1 -0.000011026 -0.000021712 0.000021343 7 6 0.000206823 0.000129669 0.000402575 8 1 0.000028634 -0.000005802 0.000063973 9 1 0.000028308 0.000043548 0.000039202 10 6 0.000143772 0.000315430 0.000149111 11 1 0.000026000 0.000031069 0.000030704 12 1 0.000010048 0.000055047 -0.000010570 13 6 -0.000120738 0.000006418 -0.000227976 14 1 -0.000012949 0.000006780 -0.000035033 15 1 -0.000005606 -0.000028855 0.000001154 16 6 -0.000255134 0.000040482 -0.000566450 17 1 -0.000025291 -0.000049872 -0.000058078 18 1 -0.000040412 0.000027305 -0.000090671 19 6 -0.000216703 0.000095124 0.000568736 20 1 -0.000037422 0.000046317 0.000090877 21 1 -0.000027542 -0.000049409 0.000071118 22 6 -0.000008161 -0.000069399 0.000023435 23 1 0.000005185 -0.000022432 0.000002678 24 1 -0.000019088 0.000027509 -0.000013562 25 6 0.000262807 -0.000409745 -0.000180891 26 1 0.000037327 -0.000066702 0.000000633 27 1 0.000031265 -0.000037614 -0.000050111 28 6 0.000181203 -0.000196170 -0.000320006 29 1 0.000009133 0.000000278 -0.000049526 30 1 0.000025866 -0.000030643 -0.000032880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568736 RMS 0.000142182 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.020694020 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.32743 # 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 0.725585 -0.900965 -0.864067 2 6 0 -0.843922 -0.705434 -0.926150 3 6 0 -0.550435 0.773011 -0.627668 4 6 0 0.784115 0.616008 -0.623875 5 1 0 1.141750 -1.227219 -1.830526 6 1 0 -1.229941 -0.877350 -1.946236 7 6 0 -1.761152 -1.350758 0.106407 8 1 0 -2.515197 -1.976221 -0.405890 9 1 0 -1.179424 -2.041401 0.753545 10 6 0 -2.467808 -0.300898 0.987979 11 1 0 -3.378249 -0.745014 1.429750 12 1 0 -1.806584 -0.036899 1.836701 13 6 0 -2.837467 0.983449 0.224262 14 1 0 -3.453080 1.637517 0.866844 15 1 0 -3.464032 0.723489 -0.649878 16 6 0 -1.584112 1.751908 -0.252837 17 1 0 -1.840140 2.415011 -1.102778 18 1 0 -1.209833 2.417338 0.551742 19 6 0 2.021464 1.331419 -0.271781 20 1 0 2.502772 1.763794 -1.171519 21 1 0 1.803625 2.185693 0.399501 22 6 0 2.976348 0.328630 0.417628 23 1 0 3.659496 0.869510 1.095725 24 1 0 3.612473 -0.158779 -0.344897 25 6 0 2.203141 -0.747684 1.201665 26 1 0 1.534143 -0.250746 1.931805 27 1 0 2.909483 -1.358048 1.792506 28 6 0 1.362707 -1.669089 0.292462 29 1 0 1.998283 -2.480850 -0.105417 30 1 0 0.575523 -2.164770 0.899415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582858 0.000000 3 C 2.118090 1.536563 0.000000 4 C 1.536986 2.118510 1.343759 0.000000 5 H 1.101671 2.243446 2.882928 2.231904 0.000000 6 H 2.235113 1.104148 2.219018 2.834639 2.400150 7 C 2.707027 1.524443 2.552469 3.298464 3.491964 8 H 3.445108 2.163037 3.386407 4.201503 3.995479 9 H 2.747057 2.172266 3.197544 3.579748 3.567655 10 C 3.740042 2.542546 2.727621 3.743500 4.672360 11 H 4.703974 3.460440 3.812335 4.836841 5.593953 12 H 3.801662 3.001166 2.882183 3.632140 4.853667 13 C 4.175023 2.854819 2.449609 3.737674 4.994334 14 H 5.186635 3.938521 3.377320 4.606468 6.049379 15 H 4.498624 2.997185 2.914103 4.249586 5.139301 16 C 3.570160 2.653255 1.472151 2.652629 4.335277 17 H 4.199479 3.280370 2.141316 3.217526 4.763100 18 H 4.094080 3.474156 2.128292 2.933035 4.948529 19 C 2.648329 3.575949 2.655775 1.472011 3.122533 20 H 3.217742 4.166253 3.255687 2.138015 3.351542 21 H 3.505172 4.138294 2.931270 2.133216 4.130262 22 C 2.867155 4.179652 3.705174 2.444013 3.292508 23 H 3.947557 5.181622 4.550046 3.359927 4.392979 24 H 3.025640 4.527267 4.275277 2.945799 3.074594 25 C 2.544389 3.716715 3.638839 2.684378 3.248182 26 H 2.982189 3.745643 3.456073 2.800947 3.906739 27 H 3.469253 4.680283 4.729660 3.775313 4.033406 28 C 1.527580 2.698677 3.235831 2.529054 2.179713 29 H 2.165952 3.450194 4.166092 3.366531 2.298095 30 H 2.174762 2.734442 3.497187 3.177523 2.941461 6 7 8 9 10 6 H 0.000000 7 C 2.172475 0.000000 8 H 2.287371 1.105548 0.000000 9 H 2.940473 1.110937 1.769979 0.000000 10 C 3.236391 1.542315 2.179868 2.178128 0.000000 11 H 4.003751 2.175583 2.372826 2.640587 1.105126 12 H 3.917842 2.173063 3.048330 2.363172 1.107810 13 C 3.279904 2.573104 3.043123 3.489837 1.539304 14 H 4.379534 3.517196 3.944436 4.326289 2.177817 15 H 3.038813 2.788237 2.871976 3.851446 2.173570 16 C 3.147386 3.128408 3.845685 3.945348 2.556277 17 H 3.453028 3.955930 4.497141 4.872585 3.484450 18 H 4.134642 3.834165 4.682349 4.463407 3.026815 19 C 4.272482 4.652450 5.616028 4.761606 4.940144 20 H 4.637777 5.432733 6.305071 5.634177 5.799401 21 H 4.907875 5.029913 6.051645 5.185774 4.977407 22 C 4.973441 5.035982 6.012287 4.795866 5.510031 23 H 6.017612 5.940688 6.962749 5.657353 6.239016 24 H 5.150690 5.522711 6.391804 5.264325 6.226281 25 C 4.659629 4.156790 5.133834 3.649145 4.697131 26 H 4.803332 3.924420 4.983898 3.458061 4.112047 27 H 5.598580 4.965664 5.885766 4.273825 5.538961 28 C 3.515743 3.145545 3.952236 2.610296 4.126565 29 H 4.047377 3.931327 4.551532 3.320957 5.088583 30 H 3.607615 2.598371 3.360346 1.765316 3.569836 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 C 2.175599 2.168822 0.000000 14 H 2.449268 2.540716 1.104399 0.000000 15 H 2.547295 3.083569 1.106474 1.770880 0.000000 16 C 3.504946 2.759618 1.545655 2.181699 2.179309 17 H 4.331886 3.827992 2.192046 2.661858 2.388178 18 H 3.933624 2.833815 2.193734 2.395739 3.065033 19 C 6.030231 4.579513 4.896565 5.600071 5.532016 20 H 6.902690 5.555396 5.574522 6.296272 6.079235 21 H 6.041711 4.476501 4.797482 5.305832 5.566637 22 C 6.523650 5.002381 5.853770 6.576665 6.540182 23 H 7.228286 5.590049 6.556139 7.157581 7.335742 24 H 7.236245 5.842979 6.574979 7.390334 7.137810 25 C 5.586049 4.121453 5.418474 6.147692 6.140798 26 H 4.962656 3.348915 4.852825 5.438021 5.709288 27 H 6.327952 4.897824 6.400737 7.093128 7.135806 28 C 4.962258 3.884987 4.968106 5.869869 5.468989 29 H 5.854653 4.921558 5.957729 6.900985 6.356187 30 H 4.234298 3.328780 4.692080 5.539683 5.201957 16 17 18 19 20 16 C 0.000000 17 H 1.107997 0.000000 18 H 1.109157 1.770517 0.000000 19 C 3.630062 4.095938 3.506949 0.000000 20 H 4.188883 4.392003 4.144899 1.108212 0.000000 21 H 3.477136 3.947968 3.026180 1.108087 1.770568 22 C 4.824214 5.464721 4.680257 1.546827 2.193026 23 H 5.485679 6.121110 5.138293 2.183251 2.697806 24 H 5.537481 6.076986 5.540305 2.181134 2.368761 25 C 4.765168 5.626830 4.699804 2.554745 3.468329 26 H 4.301953 5.263149 4.068495 2.756179 3.824557 27 H 5.835037 6.721426 5.723793 3.504724 4.323975 28 C 4.548002 5.374458 4.835709 3.123361 3.902266 29 H 5.547210 6.300609 5.892038 3.815968 4.405462 30 H 4.618666 5.551450 4.929918 3.960529 4.841144 21 22 23 24 25 21 H 0.000000 22 C 2.196427 0.000000 23 H 2.379354 1.104110 0.000000 24 H 3.053295 1.106194 1.770588 0.000000 25 C 3.067211 1.539811 2.178879 2.173679 0.000000 26 H 2.890815 2.169877 2.543841 3.084037 1.107976 27 H 3.965033 2.177072 2.451537 2.549693 1.104788 28 C 3.881393 2.571067 3.516384 2.783650 1.543361 29 H 4.697814 3.020491 3.927758 2.838129 2.180434 30 H 4.548041 3.494728 4.330852 3.846476 2.179134 26 27 28 29 30 26 H 0.000000 27 H 1.771181 0.000000 28 C 2.174519 2.177015 0.000000 29 H 3.055988 2.386018 1.105089 0.000000 30 H 2.376608 2.625982 1.110743 1.770265 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7124087 0.7280743 0.6175229 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9166550380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000050 -0.000026 -0.000055 Rot= 1.000000 0.000003 -0.000028 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111412108524E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.52D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011392 0.000071467 -0.000005615 2 6 -0.000012093 -0.000039088 0.000081341 3 6 -0.000093817 0.000027336 -0.000091909 4 6 -0.000091874 0.000053718 0.000188882 5 1 -0.000005831 0.000028426 -0.000003912 6 1 -0.000009101 -0.000019157 0.000019440 7 6 0.000176723 0.000116498 0.000350709 8 1 0.000025536 -0.000003824 0.000056251 9 1 0.000023514 0.000039114 0.000033424 10 6 0.000118569 0.000279748 0.000124413 11 1 0.000022269 0.000028094 0.000025808 12 1 0.000007189 0.000047990 -0.000010635 13 6 -0.000107990 0.000006537 -0.000203946 14 1 -0.000011392 0.000005664 -0.000031394 15 1 -0.000004274 -0.000024717 0.000001617 16 6 -0.000223184 0.000032522 -0.000498246 17 1 -0.000021130 -0.000045585 -0.000048819 18 1 -0.000036283 0.000021687 -0.000081512 19 6 -0.000193248 0.000082993 0.000508039 20 1 -0.000035674 0.000039430 0.000084954 21 1 -0.000023488 -0.000048249 0.000061017 22 6 -0.000003491 -0.000059191 0.000010104 23 1 0.000005243 -0.000019894 0.000000247 24 1 -0.000018869 0.000025758 -0.000011750 25 6 0.000247584 -0.000360631 -0.000164756 26 1 0.000036734 -0.000060069 -0.000000650 27 1 0.000028255 -0.000031761 -0.000047040 28 6 0.000159280 -0.000169580 -0.000275370 29 1 0.000006638 0.000000433 -0.000042694 30 1 0.000022815 -0.000025669 -0.000028000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508039 RMS 0.000125621 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.023624500 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.50281 # 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 0.725732 -0.899568 -0.864169 2 6 0 -0.844080 -0.706118 -0.924667 3 6 0 -0.552196 0.773326 -0.629437 4 6 0 0.782371 0.616873 -0.620297 5 1 0 1.140969 -1.221248 -1.832753 6 1 0 -1.232285 -0.881773 -1.943110 7 6 0 -1.757910 -1.348525 0.112987 8 1 0 -2.511201 -1.978643 -0.394608 9 1 0 -1.173162 -2.034202 0.762723 10 6 0 -2.465675 -0.295738 0.990318 11 1 0 -3.374270 -0.739695 1.435974 12 1 0 -1.803658 -0.025656 1.836512 13 6 0 -2.839584 0.983680 0.220366 14 1 0 -3.455992 1.639638 0.860214 15 1 0 -3.466542 0.717586 -0.651626 16 6 0 -1.588408 1.752415 -0.262173 17 1 0 -1.846113 2.407921 -1.117503 18 1 0 -1.216437 2.425282 0.537176 19 6 0 2.017667 1.332870 -0.262146 20 1 0 2.497216 1.775453 -1.157844 21 1 0 1.796924 2.180080 0.417207 22 6 0 2.976456 0.327453 0.417807 23 1 0 3.661396 0.865398 1.096461 24 1 0 3.610417 -0.154525 -0.349984 25 6 0 2.207946 -0.754577 1.198512 26 1 0 1.540843 -0.262893 1.933912 27 1 0 2.917539 -1.367048 1.783287 28 6 0 1.365710 -1.672291 0.287400 29 1 0 2.000550 -2.482221 -0.115425 30 1 0 0.580072 -2.170816 0.894108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582844 0.000000 3 C 2.118201 1.536591 0.000000 4 C 1.536969 2.118558 1.343737 0.000000 5 H 1.101841 2.242855 2.879774 2.230993 0.000000 6 H 2.235680 1.103986 2.219823 2.838065 2.399949 7 C 2.706451 1.524630 2.550919 3.294468 3.493651 8 H 3.444217 2.163233 3.386175 4.199435 3.997531 9 H 2.745901 2.172415 3.194670 3.572821 3.571077 10 C 3.740163 2.542666 2.725418 3.738548 4.672706 11 H 4.703854 3.460580 3.810414 4.831789 5.594984 12 H 3.802002 3.001321 2.878443 3.624403 4.854253 13 C 4.175443 2.854567 2.449195 3.736284 4.992174 14 H 5.187281 3.938331 3.376623 4.604528 6.047213 15 H 4.498391 2.996463 2.914963 4.250221 5.136467 16 C 3.570806 2.652792 1.472152 2.652979 4.331153 17 H 4.197386 3.276964 2.141105 3.219315 4.754482 18 H 4.097611 3.475816 2.128652 2.933482 4.946827 19 C 2.648642 3.575752 2.655596 1.472033 3.123927 20 H 3.221822 4.168552 3.253058 2.138214 3.357846 21 H 3.503371 4.135900 2.931345 2.132921 4.130572 22 C 2.866147 4.179354 3.707682 2.444470 3.291278 23 H 3.946808 5.182078 4.554290 3.361221 4.391689 24 H 3.023389 4.525158 4.273915 2.943802 3.071592 25 C 2.544137 3.718212 3.646131 2.687231 3.247274 26 H 2.983123 3.749104 3.467755 2.805932 3.907187 27 H 3.468657 4.681840 4.737246 3.777844 4.031526 28 C 1.527345 2.699216 3.240370 2.530705 2.179219 29 H 2.165772 3.449831 4.168849 3.367972 2.297422 30 H 2.174587 2.735232 3.503026 3.178924 2.941437 6 7 8 9 10 6 H 0.000000 7 C 2.172941 0.000000 8 H 2.288364 1.105509 0.000000 9 H 2.941619 1.110964 1.769986 0.000000 10 C 3.235690 1.542401 2.179969 2.178221 0.000000 11 H 4.003311 2.175681 2.372954 2.640813 1.105103 12 H 3.917263 2.173158 3.048389 2.363219 1.107816 13 C 3.277797 2.573077 3.043253 3.489803 1.539332 14 H 4.377329 3.517235 3.944511 4.326420 2.177919 15 H 3.036081 2.787986 2.872000 3.851274 2.173600 16 C 3.145047 3.128146 3.845761 3.944782 2.556024 17 H 3.446810 3.953829 4.495204 4.870376 3.483753 18 H 4.133846 3.835980 4.683929 4.465393 3.028181 19 C 4.276971 4.646029 5.611979 4.750676 4.931672 20 H 4.646147 5.429581 6.305554 5.627941 5.790917 21 H 4.911431 5.018012 6.042679 5.167298 4.962649 22 C 4.974903 5.031504 6.007701 4.787035 5.507534 23 H 6.019943 5.936122 6.957931 5.647301 6.237027 24 H 5.149632 5.518959 6.387770 5.258700 6.223765 25 C 4.660597 4.154413 5.129007 3.641324 4.700704 26 H 4.806720 3.921242 4.978440 3.446018 4.116265 27 H 5.598444 4.964884 5.881198 4.268545 5.545764 28 C 3.514210 3.145194 3.948345 2.608214 4.131405 29 H 4.043895 3.932360 4.548344 3.323298 5.094168 30 H 3.605008 2.598553 3.354652 1.763450 3.577954 11 12 13 14 15 11 H 0.000000 12 H 1.771187 0.000000 13 C 2.175687 2.168832 0.000000 14 H 2.449368 2.540978 1.104375 0.000000 15 H 2.547598 3.083573 1.106459 1.770862 0.000000 16 C 3.504799 2.759049 1.545716 2.181821 2.179433 17 H 4.331627 3.827572 2.192108 2.663331 2.387480 18 H 3.934611 2.835525 2.193899 2.395245 3.064710 19 C 6.020974 4.566452 4.893633 5.595958 5.532343 20 H 6.894071 5.541451 5.568465 6.287423 6.077973 21 H 6.025299 4.454648 4.792424 5.299194 5.566450 22 C 6.519753 4.998689 5.856273 6.579813 6.542791 23 H 7.224416 5.586454 6.560813 7.163272 7.340650 24 H 7.233113 5.840340 6.574444 7.390381 7.136870 25 C 5.587284 4.126904 5.427326 6.158482 6.147364 26 H 4.963227 3.354319 4.866038 5.453514 5.720162 27 H 6.332540 4.908347 6.411951 7.107329 7.143598 28 C 4.965518 3.893077 4.974251 5.877567 5.472105 29 H 5.859345 4.931204 5.962560 6.907636 6.357308 30 H 4.240112 3.342455 4.700939 5.550723 5.206462 16 17 18 19 20 16 C 0.000000 17 H 1.108011 0.000000 18 H 1.109086 1.770524 0.000000 19 C 3.630399 4.100752 3.505953 0.000000 20 H 4.182713 4.389323 4.133593 1.108206 0.000000 21 H 3.479214 3.959667 3.025700 1.108158 1.770570 22 C 4.830204 5.471991 4.689934 1.546762 2.192955 23 H 5.494827 6.132998 5.151629 2.183159 2.695441 24 H 5.538223 6.076918 5.544454 2.181034 2.369951 25 C 4.778171 5.639212 4.719668 2.554832 3.469459 26 H 4.321628 5.283546 4.096309 2.756174 3.824717 27 H 5.849659 6.734787 5.746679 3.504729 4.324608 28 C 4.556035 5.379376 4.849739 3.123786 3.905890 29 H 5.552863 6.301941 5.904107 3.817949 4.411474 30 H 4.629366 5.558578 4.947622 3.959725 4.843448 21 22 23 24 25 21 H 0.000000 22 C 2.196252 0.000000 23 H 2.380342 1.104127 0.000000 24 H 3.054131 1.106216 1.770605 0.000000 25 C 3.064571 1.539772 2.178819 2.173667 0.000000 26 H 2.886883 2.169808 2.543837 3.084000 1.107968 27 H 3.962836 2.177003 2.451299 2.549732 1.104810 28 C 3.878603 2.571087 3.516336 2.783627 1.543271 29 H 4.697043 3.021754 3.928566 2.839870 2.180413 30 H 4.542958 3.494405 4.330600 3.846581 2.179075 26 27 28 29 30 26 H 0.000000 27 H 1.771197 0.000000 28 C 2.174414 2.176930 0.000000 29 H 3.055574 2.385286 1.105114 0.000000 30 H 2.375804 2.626868 1.110787 1.770279 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130816 0.7278072 0.6171021 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8947778831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000051 -0.000025 -0.000059 Rot= 1.000000 0.000001 -0.000028 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110740233641E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010262 0.000061477 0.000002666 2 6 -0.000010443 -0.000034476 0.000072674 3 6 -0.000081433 0.000024065 -0.000076855 4 6 -0.000081025 0.000047303 0.000169571 5 1 -0.000005129 0.000024749 -0.000001843 6 1 -0.000007265 -0.000016540 0.000017497 7 6 0.000147997 0.000102747 0.000299966 8 1 0.000022585 -0.000002072 0.000048690 9 1 0.000018973 0.000034737 0.000027812 10 6 0.000094279 0.000243580 0.000100620 11 1 0.000018624 0.000024969 0.000021064 12 1 0.000004456 0.000041030 -0.000010589 13 6 -0.000095686 0.000005931 -0.000180513 14 1 -0.000009950 0.000004473 -0.000027861 15 1 -0.000002960 -0.000020779 0.000001949 16 6 -0.000192053 0.000025542 -0.000430520 17 1 -0.000017116 -0.000041151 -0.000039786 18 1 -0.000032234 0.000016337 -0.000072276 19 6 -0.000168666 0.000071341 0.000446979 20 1 -0.000033824 0.000032438 0.000079043 21 1 -0.000019224 -0.000047067 0.000050784 22 6 0.000001050 -0.000049945 -0.000003156 23 1 0.000005272 -0.000017487 -0.000002225 24 1 -0.000018765 0.000023872 -0.000009854 25 6 0.000230780 -0.000312008 -0.000147914 26 1 0.000036016 -0.000053423 -0.000002028 27 1 0.000024896 -0.000025910 -0.000043879 28 6 0.000136811 -0.000143417 -0.000230992 29 1 0.000004150 0.000000499 -0.000035909 30 1 0.000019621 -0.000020814 -0.000023116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446979 RMS 0.000109225 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 = 0.000000015 at pt 41 Maximum DWI gradient std dev = 0.027479110 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.67820 # 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 0.725877 -0.898179 -0.864103 2 6 0 -0.844230 -0.706804 -0.923149 3 6 0 -0.553960 0.773625 -0.631136 4 6 0 0.780604 0.617726 -0.616599 5 1 0 1.140245 -1.215315 -1.834749 6 1 0 -1.234499 -0.886177 -1.939983 7 6 0 -1.754801 -1.346267 0.119448 8 1 0 -2.507287 -1.980957 -0.383543 9 1 0 -1.167154 -2.027009 0.771786 10 6 0 -2.463761 -0.290594 0.992492 11 1 0 -3.370587 -0.734355 1.441874 12 1 0 -1.801073 -0.014532 1.836236 13 6 0 -2.841759 0.983926 0.216382 14 1 0 -3.458986 1.641753 0.853475 15 1 0 -3.469029 0.711807 -0.653504 16 6 0 -1.592680 1.752861 -0.271431 17 1 0 -1.851933 2.400829 -1.132039 18 1 0 -1.223055 2.433012 0.522729 19 6 0 2.013828 1.334288 -0.252404 20 1 0 2.491421 1.787282 -1.143925 21 1 0 1.790219 2.174174 0.435175 22 6 0 2.976697 0.326279 0.417718 23 1 0 3.663660 0.861256 1.096701 24 1 0 3.608212 -0.150221 -0.355520 25 6 0 2.213112 -0.761454 1.195248 26 1 0 1.548239 -0.275055 1.936149 27 1 0 2.926127 -1.376053 1.773636 28 6 0 1.368660 -1.675410 0.282551 29 1 0 2.002458 -2.483754 -0.125142 30 1 0 0.584530 -2.176430 0.889223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582829 0.000000 3 C 2.118297 1.536619 0.000000 4 C 1.536952 2.118594 1.343717 0.000000 5 H 1.102012 2.242262 2.876612 2.230083 0.000000 6 H 2.236233 1.103828 2.220621 2.841428 2.399753 7 C 2.705905 1.524815 2.549380 3.290489 3.495330 8 H 3.443355 2.163423 3.385928 4.197344 3.999587 9 H 2.744805 2.172562 3.191825 3.565950 3.574488 10 C 3.740307 2.542792 2.723246 3.733648 4.673036 11 H 4.703763 3.460718 3.808512 4.826782 5.595997 12 H 3.802386 3.001499 2.874788 3.616795 4.854829 13 C 4.175858 2.854334 2.448783 3.734899 4.990005 14 H 5.187910 3.938155 3.375929 4.602595 6.045024 15 H 4.498182 2.995787 2.915811 4.250835 5.133668 16 C 3.571412 2.652333 1.472152 2.653328 4.326998 17 H 4.195277 3.273604 2.140895 3.221085 4.745885 18 H 4.101033 3.477430 2.129004 2.933936 4.945015 19 C 2.648944 3.575536 2.655431 1.472053 3.125290 20 H 3.226010 4.170824 3.250353 2.138417 3.364298 21 H 3.501470 4.133449 2.931506 2.132622 4.130817 22 C 2.865057 4.179075 3.710222 2.444908 3.289783 23 H 3.946002 5.182633 4.558664 3.362546 4.390122 24 H 3.020919 4.522857 4.272368 2.941645 3.068127 25 C 2.543912 3.719938 3.653606 2.690169 3.246216 26 H 2.984287 3.753118 3.479931 2.811199 3.907712 27 H 3.468015 4.683603 4.745002 3.780430 4.029349 28 C 1.527113 2.699776 3.244852 2.532342 2.178720 29 H 2.165587 3.449347 4.171548 3.369515 2.296759 30 H 2.174410 2.736028 3.508629 3.180135 2.941528 6 7 8 9 10 6 H 0.000000 7 C 2.173397 0.000000 8 H 2.289331 1.105471 0.000000 9 H 2.942741 1.110984 1.769989 0.000000 10 C 3.234998 1.542490 2.180067 2.178311 0.000000 11 H 4.002858 2.175777 2.373067 2.641039 1.105079 12 H 3.916708 2.173251 3.048439 2.363255 1.107822 13 C 3.275741 2.573066 3.043404 3.489771 1.539360 14 H 4.375178 3.517287 3.944613 4.326545 2.178019 15 H 3.033431 2.787776 2.872073 3.851129 2.173631 16 C 3.142751 3.127885 3.845838 3.944210 2.555776 17 H 3.440698 3.951757 4.493304 4.868185 3.483062 18 H 4.133049 3.837752 4.685478 4.467320 3.029531 19 C 4.281357 4.639636 5.607899 4.739824 4.923293 20 H 4.654414 5.426384 6.305940 5.621738 5.782359 21 H 4.914879 5.006031 6.033570 5.148718 4.947932 22 C 4.976241 5.027271 6.003286 4.778581 5.505405 23 H 6.022203 5.931939 6.953408 5.637767 6.235616 24 H 5.148204 5.515255 6.383707 5.253311 6.221391 25 C 4.661679 4.152552 5.124640 3.634164 4.704887 26 H 4.810561 3.918925 4.973767 3.434886 4.121513 27 H 5.598371 4.964707 5.877186 4.264082 5.553314 28 C 3.512689 3.144988 3.944617 2.606401 4.136325 29 H 4.040271 3.933281 4.545039 3.325588 5.099624 30 H 3.602503 2.598884 3.349250 1.761964 3.585962 11 12 13 14 15 11 H 0.000000 12 H 1.771169 0.000000 13 C 2.175771 2.168840 0.000000 14 H 2.449473 2.541215 1.104353 0.000000 15 H 2.547878 3.083577 1.106444 1.770844 0.000000 16 C 3.504656 2.758507 1.545775 2.181939 2.179555 17 H 4.331364 3.827167 2.192170 2.664786 2.386795 18 H 3.935599 2.837230 2.194061 2.394760 3.064388 19 C 6.011804 4.553593 4.890730 5.591887 5.532639 20 H 6.885357 5.527513 5.562249 6.278386 6.076522 21 H 6.008901 4.432920 4.787460 5.292693 5.566276 22 C 6.516276 4.995542 5.858964 6.583189 6.545498 23 H 7.221201 5.583657 6.565857 7.169409 7.345802 24 H 7.230178 5.838029 6.573849 7.390409 7.135772 25 C 5.589209 4.133091 5.436566 6.169677 6.154276 26 H 4.964888 3.360915 4.880031 5.469793 5.731769 27 H 6.338016 4.919764 6.423632 7.122045 7.151796 28 C 4.968911 3.901239 4.980369 5.885210 5.475239 29 H 5.863919 4.940740 5.967233 6.914107 6.358297 30 H 4.245934 3.355852 4.709567 5.561459 5.210879 16 17 18 19 20 16 C 0.000000 17 H 1.108026 0.000000 18 H 1.109017 1.770531 0.000000 19 C 3.630767 4.105530 3.505058 0.000000 20 H 4.176399 4.386491 4.122139 1.108200 0.000000 21 H 3.481494 3.971498 3.025637 1.108230 1.770573 22 C 4.836246 5.479158 4.699709 1.546694 2.192887 23 H 5.504167 6.144862 5.165253 2.183069 2.692968 24 H 5.538779 6.076514 5.548473 2.180931 2.371228 25 C 4.791345 5.651628 4.739635 2.554907 3.470626 26 H 4.341800 5.304272 4.124494 2.756179 3.824877 27 H 5.864471 6.748159 5.769701 3.504722 4.325254 28 C 4.563932 5.384144 4.863517 3.124212 3.909688 29 H 5.558356 6.303120 5.915932 3.820179 4.418003 30 H 4.639687 5.565353 4.964740 3.958706 4.845713 21 22 23 24 25 21 H 0.000000 22 C 2.196076 0.000000 23 H 2.381418 1.104145 0.000000 24 H 3.055014 1.106237 1.770623 0.000000 25 C 3.061774 1.539734 2.178759 2.173659 0.000000 26 H 2.882741 2.169730 2.543793 3.083962 1.107959 27 H 3.960540 2.176926 2.451071 2.549747 1.104832 28 C 3.875603 2.571150 3.516325 2.783690 1.543189 29 H 4.696306 3.023264 3.929578 2.841988 2.180395 30 H 4.537356 3.494043 4.330315 3.846760 2.179011 26 27 28 29 30 26 H 0.000000 27 H 1.771209 0.000000 28 C 2.174311 2.176845 0.000000 29 H 3.055092 2.384434 1.105139 0.000000 30 H 2.374872 2.627902 1.110825 1.770284 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7138873 0.7274865 0.6166447 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8704631252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000051 -0.000025 -0.000064 Rot= 1.000000 0.000000 -0.000029 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110161594674E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.53D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009205 0.000052057 0.000010131 2 6 -0.000008762 -0.000029377 0.000063928 3 6 -0.000069058 0.000021390 -0.000061762 4 6 -0.000070000 0.000041485 0.000150107 5 1 -0.000004406 0.000021132 0.000000080 6 1 -0.000005525 -0.000013884 0.000015512 7 6 0.000120510 0.000088503 0.000250495 8 1 0.000019755 -0.000000541 0.000041302 9 1 0.000014665 0.000030417 0.000022386 10 6 0.000070833 0.000207106 0.000077764 11 1 0.000015036 0.000021706 0.000016485 12 1 0.000001854 0.000034185 -0.000010412 13 6 -0.000083825 0.000004760 -0.000157661 14 1 -0.000008610 0.000003227 -0.000024430 15 1 -0.000001685 -0.000017031 0.000002142 16 6 -0.000161685 0.000019513 -0.000363404 17 1 -0.000013248 -0.000036555 -0.000031035 18 1 -0.000028248 0.000011290 -0.000062954 19 6 -0.000143022 0.000060219 0.000385649 20 1 -0.000031885 0.000025314 0.000073186 21 1 -0.000014756 -0.000045887 0.000040383 22 6 0.000005366 -0.000041377 -0.000016083 23 1 0.000005200 -0.000015184 -0.000004722 24 1 -0.000018781 0.000021922 -0.000007797 25 6 0.000212446 -0.000264049 -0.000130426 26 1 0.000035198 -0.000046830 -0.000003551 27 1 0.000021145 -0.000020042 -0.000040675 28 6 0.000114213 -0.000117847 -0.000187162 29 1 0.000001718 0.000000508 -0.000029212 30 1 0.000016353 -0.000016132 -0.000018261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385649 RMS 0.000093057 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 = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.032728062 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 13.85358 # 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 0.726020 -0.896791 -0.863827 2 6 0 -0.844369 -0.707480 -0.921587 3 6 0 -0.555723 0.773917 -0.632733 4 6 0 0.778818 0.618578 -0.612750 5 1 0 1.139605 -1.209428 -1.836460 6 1 0 -1.236556 -0.890528 -1.936859 7 6 0 -1.751851 -1.343993 0.125764 8 1 0 -2.503455 -1.983180 -0.372751 9 1 0 -1.161437 -2.019829 0.780724 10 6 0 -2.462132 -0.285492 0.994458 11 1 0 -3.367289 -0.729030 1.447353 12 1 0 -1.798937 -0.003566 1.835868 13 6 0 -2.844017 0.984178 0.212272 14 1 0 -3.462120 1.643843 0.846572 15 1 0 -3.471479 0.706159 -0.655589 16 6 0 -1.596929 1.753252 -0.280571 17 1 0 -1.857566 2.393783 -1.146331 18 1 0 -1.229707 2.440495 0.508485 19 6 0 2.009962 1.335675 -0.242552 20 1 0 2.485355 1.799314 -1.129758 21 1 0 1.783558 2.167939 0.453447 22 6 0 2.977118 0.325091 0.417272 23 1 0 3.666409 0.857053 1.096293 24 1 0 3.605817 -0.145904 -0.361646 25 6 0 2.218721 -0.768307 1.191855 26 1 0 1.556498 -0.287202 1.938550 27 1 0 2.935357 -1.385070 1.763471 28 6 0 1.371528 -1.678424 0.277986 29 1 0 2.003890 -2.485513 -0.134466 30 1 0 0.588842 -2.181484 0.884894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582813 0.000000 3 C 2.118380 1.536649 0.000000 4 C 1.536936 2.118619 1.343700 0.000000 5 H 1.102184 2.241672 2.873456 2.229178 0.000000 6 H 2.236770 1.103673 2.221408 2.844714 2.399565 7 C 2.705388 1.524997 2.547859 3.286544 3.496991 8 H 3.442514 2.163607 3.385680 4.195242 4.001627 9 H 2.743766 2.172706 3.189007 3.559149 3.577875 10 C 3.740484 2.542923 2.721120 3.728835 4.673356 11 H 4.703709 3.460848 3.806641 4.821854 5.596991 12 H 3.802842 3.001708 2.871246 3.609378 4.855421 13 C 4.176266 2.854108 2.448373 3.733531 4.987830 14 H 5.188526 3.937986 3.375242 4.600690 6.042821 15 H 4.497978 2.995135 2.916632 4.251414 5.130888 16 C 3.571976 2.651877 1.472150 2.653677 4.322832 17 H 4.193161 3.270308 2.140688 3.222822 4.737345 18 H 4.104338 3.478986 2.129347 2.934404 4.943111 19 C 2.649226 3.575302 2.655288 1.472071 3.126598 20 H 3.230320 4.173059 3.247558 2.138622 3.370905 21 H 3.499452 4.130951 2.931777 2.132322 4.130975 22 C 2.863853 4.178817 3.712805 2.445323 3.287934 23 H 3.945115 5.183312 4.563205 3.363909 4.388180 24 H 3.018153 4.520294 4.270593 2.939287 3.064043 25 C 2.543716 3.721943 3.661299 2.693207 3.244960 26 H 2.985735 3.757816 3.492700 2.816799 3.908325 27 H 3.467316 4.685615 4.752962 3.783079 4.026795 28 C 1.526882 2.700354 3.249259 2.533956 2.178217 29 H 2.165399 3.448701 4.174178 3.371191 2.296120 30 H 2.174231 2.736815 3.513918 3.181096 2.941769 6 7 8 9 10 6 H 0.000000 7 C 2.173839 0.000000 8 H 2.290274 1.105434 0.000000 9 H 2.943844 1.110997 1.769989 0.000000 10 C 3.234304 1.542579 2.180163 2.178396 0.000000 11 H 4.002375 2.175872 2.373159 2.641277 1.105057 12 H 3.916177 2.173342 3.048477 2.363271 1.107827 13 C 3.273716 2.573070 3.043592 3.489738 1.539388 14 H 4.373061 3.517350 3.944754 4.326658 2.178115 15 H 3.030832 2.787607 2.872214 3.851012 2.173662 16 C 3.140499 3.127625 3.845934 3.943620 2.555534 17 H 3.434718 3.949731 4.491481 4.866015 3.482383 18 H 4.132248 3.839462 4.686994 4.469146 3.030850 19 C 4.285620 4.633306 5.603810 4.729088 4.915079 20 H 4.662540 5.423158 6.306231 5.615593 5.773763 21 H 4.918218 4.994012 6.024356 5.130058 4.933345 22 C 4.977420 5.023343 5.999077 4.770574 5.503762 23 H 6.024377 5.928244 6.949262 5.628866 6.234966 24 H 5.146293 5.511587 6.379569 5.248172 6.219204 25 C 4.662909 4.151314 5.120825 3.627782 4.709826 26 H 4.814972 3.917675 4.970078 3.424869 4.128039 27 H 5.598381 4.965248 5.873828 4.260567 5.561774 28 C 3.511185 3.144919 3.941044 2.604844 4.141321 29 H 4.036469 3.934003 4.541505 3.327721 5.104890 30 H 3.600130 2.599330 3.344144 1.760812 3.593776 11 12 13 14 15 11 H 0.000000 12 H 1.771150 0.000000 13 C 2.175850 2.168847 0.000000 14 H 2.449583 2.541426 1.104331 0.000000 15 H 2.548135 3.083580 1.106429 1.770827 0.000000 16 C 3.504515 2.757994 1.545832 2.182054 2.179673 17 H 4.331100 3.826778 2.192230 2.666209 2.386130 18 H 3.936575 2.838909 2.194219 2.394290 3.064071 19 C 6.002801 4.541047 4.887896 5.587920 5.532909 20 H 6.876589 5.513662 5.555870 6.269172 6.074841 21 H 5.992620 4.411438 4.782666 5.286432 5.566162 22 C 6.513351 4.993108 5.861914 6.586896 6.548331 23 H 7.218852 5.581903 6.571400 7.176164 7.351279 24 H 7.227498 5.836153 6.573189 7.390448 7.134460 25 C 5.591988 4.140188 5.446292 6.181395 6.161612 26 H 4.967914 3.368967 4.894995 5.487065 5.744291 27 H 6.344578 4.932274 6.435892 7.137417 7.160490 28 C 4.972440 3.909475 4.986441 5.892785 5.478368 29 H 5.868300 4.950127 5.971698 6.920353 6.359087 30 H 4.251701 3.368852 4.717876 5.571794 5.215149 16 17 18 19 20 16 C 0.000000 17 H 1.108039 0.000000 18 H 1.108948 1.770538 0.000000 19 C 3.631182 4.110253 3.504303 0.000000 20 H 4.169927 4.383450 4.110553 1.108194 0.000000 21 H 3.484027 3.983475 3.026067 1.108303 1.770577 22 C 4.842369 5.486211 4.709632 1.546622 2.192822 23 H 5.513770 6.156720 5.179263 2.182980 2.690362 24 H 5.539127 6.075713 5.552376 2.180828 2.372615 25 C 4.804736 5.664101 4.759734 2.554964 3.471838 26 H 4.362575 5.325411 4.153115 2.756187 3.825028 27 H 5.879523 6.761566 5.792900 3.504702 4.325919 28 C 4.571666 5.388748 4.876992 3.124637 3.913697 29 H 5.563665 6.304144 5.927486 3.822721 4.425173 30 H 4.649522 5.571701 4.981114 3.957414 4.847921 21 22 23 24 25 21 H 0.000000 22 C 2.195902 0.000000 23 H 2.382604 1.104163 0.000000 24 H 3.055957 1.106260 1.770644 0.000000 25 C 3.058783 1.539696 2.178699 2.173657 0.000000 26 H 2.878333 2.169643 2.543706 3.083922 1.107951 27 H 3.958114 2.176843 2.450853 2.549740 1.104857 28 C 3.872346 2.571263 3.516355 2.783845 1.543115 29 H 4.695614 3.025075 3.930838 2.844565 2.180384 30 H 4.531111 3.493630 4.329991 3.847023 2.178945 26 27 28 29 30 26 H 0.000000 27 H 1.771219 0.000000 28 C 2.174209 2.176759 0.000000 29 H 3.054525 2.383437 1.105165 0.000000 30 H 2.373785 2.629126 1.110857 1.770279 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148583 0.7271011 0.6161388 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8431365594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000052 -0.000025 -0.000071 Rot= 1.000000 -0.000001 -0.000030 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109674747732E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008226 0.000043147 0.000016675 2 6 -0.000007072 -0.000023909 0.000055208 3 6 -0.000056742 0.000019192 -0.000046685 4 6 -0.000058842 0.000036167 0.000130480 5 1 -0.000003675 0.000017583 0.000001823 6 1 -0.000003900 -0.000011212 0.000013479 7 6 0.000094242 0.000073872 0.000202577 8 1 0.000017029 0.000000762 0.000034113 9 1 0.000010585 0.000026170 0.000017180 10 6 0.000048216 0.000170545 0.000055934 11 1 0.000011485 0.000018305 0.000012099 12 1 -0.000000599 0.000027495 -0.000010074 13 6 -0.000072434 0.000003159 -0.000135401 14 1 -0.000007359 0.000001942 -0.000021107 15 1 -0.000000479 -0.000013480 0.000002174 16 6 -0.000132051 0.000014397 -0.000297136 17 1 -0.000009538 -0.000031768 -0.000022660 18 1 -0.000024274 0.000006611 -0.000053525 19 6 -0.000116360 0.000049672 0.000324224 20 1 -0.000029870 0.000018032 0.000067451 21 1 -0.000010087 -0.000044744 0.000029779 22 6 0.000009322 -0.000033229 -0.000028377 23 1 0.000004930 -0.000012964 -0.000007237 24 1 -0.000018946 0.000019993 -0.000005469 25 6 0.000192548 -0.000217002 -0.000112352 26 1 0.000034319 -0.000040378 -0.000005306 27 1 0.000016916 -0.000014125 -0.000037494 28 6 0.000091927 -0.000093071 -0.000144238 29 1 -0.000000610 0.000000515 -0.000022644 30 1 0.000013094 -0.000011677 -0.000013489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324224 RMS 0.000077223 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 = 0.000000020 at pt 13 Maximum DWI gradient std dev = 0.040200317 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 14.02895 # 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 0.726160 -0.895400 -0.863279 2 6 0 -0.844493 -0.708129 -0.919964 3 6 0 -0.557480 0.774212 -0.634175 4 6 0 0.777016 0.619436 -0.608707 5 1 0 1.139079 -1.203605 -1.837802 6 1 0 -1.238414 -0.894775 -1.933746 7 6 0 -1.749103 -1.341720 0.131892 8 1 0 -2.499707 -1.985341 -0.362326 9 1 0 -1.156074 -2.012669 0.789523 10 6 0 -2.460898 -0.280474 0.996147 11 1 0 -3.364530 -0.723775 1.452255 12 1 0 -1.797427 0.007169 1.835408 13 6 0 -2.846398 0.984427 0.207977 14 1 0 -3.465482 1.645878 0.839418 15 1 0 -3.473861 0.700665 -0.658003 16 6 0 -1.601151 1.753592 -0.289526 17 1 0 -1.862946 2.386864 -1.160278 18 1 0 -1.236417 2.447671 0.494590 19 6 0 2.006097 1.337028 -0.232597 20 1 0 2.478983 1.811586 -1.115351 21 1 0 1.777020 2.161331 0.472067 22 6 0 2.977786 0.323865 0.416344 23 1 0 3.669816 0.852751 1.095011 24 1 0 3.603174 -0.141624 -0.368559 25 6 0 2.224892 -0.775122 1.188306 26 1 0 1.565869 -0.299285 1.941171 27 1 0 2.945389 -1.394104 1.752674 28 6 0 1.374273 -1.681302 0.273814 29 1 0 2.004675 -2.487591 -0.143242 30 1 0 0.592933 -2.185788 0.881324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582794 0.000000 3 C 2.118449 1.536681 0.000000 4 C 1.536919 2.118633 1.343683 0.000000 5 H 1.102355 2.241089 2.870329 2.228282 0.000000 6 H 2.237287 1.103523 2.222178 2.847898 2.399386 7 C 2.704902 1.525174 2.546369 3.282666 3.498623 8 H 3.441677 2.163784 3.385451 4.193147 4.003611 9 H 2.742782 2.172844 3.186211 3.552445 3.581222 10 C 3.740714 2.543056 2.719065 3.724175 4.673678 11 H 4.703712 3.460961 3.804824 4.817073 5.597964 12 H 3.803425 3.001968 2.867868 3.602267 4.856080 13 C 4.176663 2.853878 2.447970 3.732201 4.985651 14 H 5.189136 3.937811 3.374575 4.598852 6.040616 15 H 4.497749 2.994478 2.917406 4.251940 5.128098 16 C 3.572496 2.651425 1.472147 2.654029 4.318684 17 H 4.191054 3.267105 2.140484 3.224505 4.728917 18 H 4.107511 3.480466 2.129679 2.934897 4.941139 19 C 2.649478 3.575053 2.655175 1.472085 3.127814 20 H 3.234764 4.175241 3.244655 2.138832 3.377670 21 H 3.497293 4.128424 2.932194 2.132023 4.131012 22 C 2.862492 4.178582 3.715442 2.445706 3.285602 23 H 3.944115 5.184155 4.567963 3.365321 4.385730 24 H 3.014985 4.517380 4.268530 2.936673 3.059125 25 C 2.543554 3.724301 3.669260 2.696366 3.243443 26 H 2.987542 3.763389 3.506197 2.822803 3.909038 27 H 3.466539 4.687938 4.761170 3.785803 4.023750 28 C 1.526654 2.700943 3.253562 2.535538 2.177713 29 H 2.165208 3.447832 4.176723 3.373043 2.295520 30 H 2.174050 2.737574 3.518777 3.181723 2.942211 6 7 8 9 10 6 H 0.000000 7 C 2.174264 0.000000 8 H 2.291190 1.105399 0.000000 9 H 2.944938 1.111006 1.769986 0.000000 10 C 3.233590 1.542670 2.180258 2.178476 0.000000 11 H 4.001826 2.175964 2.373220 2.641541 1.105035 12 H 3.915677 2.173431 3.048496 2.363251 1.107832 13 C 3.271695 2.573093 3.043840 3.489695 1.539415 14 H 4.370948 3.517427 3.944954 4.326756 2.178207 15 H 3.028230 2.787484 2.872461 3.850929 2.173693 16 C 3.138293 3.127369 3.846078 3.942989 2.555297 17 H 3.428914 3.947784 4.489807 4.863875 3.481725 18 H 4.131437 3.841079 4.688476 4.470803 3.032110 19 C 4.289721 4.627101 5.599753 4.718530 4.907155 20 H 4.670461 5.419932 6.306430 5.609556 5.765203 21 H 4.921440 4.982031 6.015106 5.111370 4.919047 22 C 4.978388 5.019817 5.995138 4.763135 5.502788 23 H 6.026437 5.925199 6.945618 5.620781 6.235353 24 H 5.143736 5.507953 6.375303 5.243320 6.217288 25 C 4.664334 4.150865 5.117707 3.622359 4.715743 26 H 4.820124 3.917806 4.967675 3.416278 4.136216 27 H 5.598502 4.966682 5.871274 4.258202 5.571395 28 C 3.509712 3.144985 3.937617 2.603539 4.146398 29 H 4.032442 3.934408 4.537588 3.329556 5.109884 30 H 3.597939 2.599852 3.339351 1.759950 3.601290 11 12 13 14 15 11 H 0.000000 12 H 1.771130 0.000000 13 C 2.175923 2.168849 0.000000 14 H 2.449697 2.541608 1.104310 0.000000 15 H 2.548366 3.083581 1.106414 1.770810 0.000000 16 C 3.504376 2.757510 1.545886 2.182165 2.179787 17 H 4.330838 3.826406 2.192288 2.667577 2.385497 18 H 3.937520 2.840525 2.194373 2.393848 3.063766 19 C 5.994103 4.529014 4.885196 5.584154 5.533161 20 H 6.867846 5.500053 5.549331 6.259812 6.072864 21 H 5.976634 4.390420 4.778163 5.280574 5.566180 22 C 6.511193 4.991663 5.865226 6.591085 6.551332 23 H 7.217693 5.581572 6.577630 7.183791 7.357195 24 H 7.225176 5.834904 6.572470 7.390553 7.132858 25 C 5.595887 4.148466 5.456651 6.193813 6.169489 26 H 4.972733 3.378885 4.911210 5.505635 5.757994 27 H 6.352533 4.946182 6.448899 7.153656 7.169812 28 C 4.976127 3.917804 4.992445 5.900276 5.481465 29 H 5.872395 4.959321 5.975882 6.926312 6.359585 30 H 4.257342 3.381295 4.725744 5.581590 5.219191 16 17 18 19 20 16 C 0.000000 17 H 1.108052 0.000000 18 H 1.108881 1.770544 0.000000 19 C 3.631667 4.114880 3.503744 0.000000 20 H 4.163274 4.380104 4.098868 1.108189 0.000000 21 H 3.486878 3.995594 3.027095 1.108379 1.770585 22 C 4.848612 5.493122 4.719765 1.546545 2.192763 23 H 5.523727 6.168573 5.193785 2.182895 2.687592 24 H 5.539232 6.074417 5.556179 2.180723 2.374138 25 C 4.818401 5.676656 4.779990 2.554998 3.473105 26 H 4.384100 5.347070 4.182245 2.756191 3.825164 27 H 5.894879 6.775035 5.816315 3.504662 4.326610 28 C 4.579192 5.393160 4.890078 3.125055 3.917963 29 H 5.568753 6.305011 5.938714 3.825663 4.433157 30 H 4.658713 5.577511 4.996502 3.955766 4.850041 21 22 23 24 25 21 H 0.000000 22 C 2.195729 0.000000 23 H 2.383929 1.104181 0.000000 24 H 3.056975 1.106284 1.770667 0.000000 25 C 3.055543 1.539658 2.178642 2.173663 0.000000 26 H 2.873584 2.169544 2.543573 3.083881 1.107943 27 H 3.955523 2.176751 2.450648 2.549709 1.104883 28 C 3.868765 2.571432 3.516434 2.784107 1.543053 29 H 4.694988 3.027270 3.932410 2.847723 2.180382 30 H 4.524047 3.493148 4.329618 3.847384 2.178877 26 27 28 29 30 26 H 0.000000 27 H 1.771224 0.000000 28 C 2.174111 2.176676 0.000000 29 H 3.053852 2.382258 1.105190 0.000000 30 H 2.372504 2.630601 1.110886 1.770265 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7160432 0.7266342 0.6155656 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8118298341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000052 -0.000026 -0.000080 Rot= 1.000000 -0.000003 -0.000031 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109277590157E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.59D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007325 0.000034722 0.000022113 2 6 -0.000005393 -0.000018186 0.000046625 3 6 -0.000044551 0.000017344 -0.000031753 4 6 -0.000047597 0.000031240 0.000110685 5 1 -0.000002951 0.000014111 0.000003326 6 1 -0.000002422 -0.000008563 0.000011387 7 6 0.000069305 0.000059012 0.000156698 8 1 0.000014407 0.000001825 0.000027184 9 1 0.000006749 0.000022028 0.000012242 10 6 0.000026565 0.000134183 0.000035312 11 1 0.000007943 0.000014763 0.000007958 12 1 -0.000002859 0.000021017 -0.000009531 13 6 -0.000061543 0.000001251 -0.000113788 14 1 -0.000006184 0.000000637 -0.000017908 15 1 0.000000611 -0.000010148 0.000002017 16 6 -0.000103200 0.000010143 -0.000232104 17 1 -0.000006023 -0.000026735 -0.000014833 18 1 -0.000020275 0.000002428 -0.000043948 19 6 -0.000088714 0.000039745 0.000263045 20 1 -0.000027786 0.000010561 0.000061934 21 1 -0.000005212 -0.000043687 0.000018947 22 6 0.000012698 -0.000025240 -0.000039627 23 1 0.000004313 -0.000010829 -0.000009791 24 1 -0.000019331 0.000018191 -0.000002706 25 6 0.000170943 -0.000171265 -0.000093781 26 1 0.000033448 -0.000034200 -0.000007440 27 1 0.000012058 -0.000008112 -0.000034439 28 6 0.000070503 -0.000069346 -0.000102691 29 1 -0.000002801 0.000000616 -0.000016242 30 1 0.000009974 -0.000007504 -0.000008891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263045 RMS 0.000061900 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 = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.051440920 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 14.20429 # 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 0.726299 -0.893998 -0.862364 2 6 0 -0.844597 -0.708722 -0.918251 3 6 0 -0.559218 0.774527 -0.635370 4 6 0 0.775212 0.620314 -0.604410 5 1 0 1.138714 -1.197887 -1.838645 6 1 0 -1.240008 -0.898830 -1.930653 7 6 0 -1.746629 -1.339475 0.137761 8 1 0 -2.496046 -1.987489 -0.352425 9 1 0 -1.151178 -2.005551 0.798158 10 6 0 -2.460252 -0.275614 0.997443 11 1 0 -3.362578 -0.718689 1.456298 12 1 0 -1.796859 0.017541 1.834863 13 6 0 -2.848964 0.984656 0.203404 14 1 0 -3.469213 1.647807 0.831877 15 1 0 -3.476122 0.695372 -0.660950 16 6 0 -1.605328 1.753888 -0.298162 17 1 0 -1.867950 2.380223 -1.173683 18 1 0 -1.243206 2.454423 0.481318 19 6 0 2.002285 1.338344 -0.222575 20 1 0 2.472262 1.824128 -1.100759 21 1 0 1.770748 2.154306 0.491055 22 6 0 2.978809 0.322572 0.414735 23 1 0 3.674142 0.848303 1.092508 24 1 0 3.600213 -0.137468 -0.376555 25 6 0 2.231808 -0.781865 1.184567 26 1 0 1.576726 -0.311209 1.944086 27 1 0 2.956465 -1.403153 1.741076 28 6 0 1.376832 -1.683988 0.270205 29 1 0 2.004558 -2.490125 -0.151222 30 1 0 0.596692 -2.189042 0.878831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582771 0.000000 3 C 2.118503 1.536715 0.000000 4 C 1.536904 2.118636 1.343668 0.000000 5 H 1.102524 2.240520 2.867274 2.227403 0.000000 6 H 2.237774 1.103381 2.222917 2.850936 2.399212 7 C 2.704454 1.525343 2.544933 3.278914 3.500204 8 H 3.440824 2.163952 3.385276 4.191093 4.005472 9 H 2.741861 2.172974 3.183434 3.545891 3.584502 10 C 3.741041 2.543188 2.717132 3.719792 4.674028 11 H 4.703811 3.461041 3.803104 4.812562 5.598920 12 H 3.804243 3.002315 2.864757 3.595683 4.856904 13 C 4.177045 2.853616 2.447577 3.730947 4.983476 14 H 5.189754 3.937612 3.373945 4.597152 6.038431 15 H 4.497445 2.993762 2.918091 4.252373 5.125242 16 C 3.572969 2.650976 1.472143 2.654383 4.314606 17 H 4.188982 3.264059 2.140285 3.226090 4.720707 18 H 4.110518 3.481834 2.129996 2.935434 4.939143 19 C 2.649683 3.574798 2.655105 1.472098 3.128882 20 H 3.239356 4.177343 3.241622 2.139043 3.384582 21 H 3.494964 4.125906 2.932808 2.131728 4.130879 22 C 2.860913 4.178379 3.718146 2.446046 3.282600 23 H 3.942957 5.185218 4.573001 3.366794 4.382573 24 H 3.011267 4.513990 4.266097 2.933732 3.053060 25 C 2.543434 3.727125 3.677547 2.699669 3.241564 26 H 2.989821 3.770119 3.520607 2.829309 3.909873 27 H 3.465657 4.690664 4.769676 3.788613 4.020044 28 C 1.526430 2.701540 3.257706 2.537066 2.177210 29 H 2.165015 3.446653 4.179151 3.375130 2.294987 30 H 2.173866 2.738277 3.523020 3.181879 2.942932 6 7 8 9 10 6 H 0.000000 7 C 2.174665 0.000000 8 H 2.292076 1.105364 0.000000 9 H 2.946037 1.111010 1.769982 0.000000 10 C 3.232823 1.542761 2.180353 2.178548 0.000000 11 H 4.001149 2.176053 2.373227 2.641864 1.105013 12 H 3.915218 2.173516 3.048481 2.363168 1.107837 13 C 3.269626 2.573137 3.044198 3.489634 1.539440 14 H 4.368786 3.517520 3.945250 4.326829 2.178294 15 H 3.025530 2.787416 2.872887 3.850889 2.173724 16 C 3.136144 3.127121 3.846326 3.942277 2.555067 17 H 3.423376 3.945980 4.488416 4.861783 3.481104 18 H 4.130608 3.842542 4.689916 4.472161 3.033263 19 C 4.293593 4.621137 5.595803 4.708275 4.899749 20 H 4.678052 5.416766 6.306545 5.603717 5.756827 21 H 4.924527 4.970238 6.005951 5.092776 4.905334 22 C 4.979065 5.016859 5.991573 4.756465 5.502795 23 H 6.028337 5.923063 6.942677 5.613808 6.237228 24 H 5.140296 5.504368 6.370835 5.238836 6.215802 25 C 4.666024 4.151469 5.115514 3.618192 4.723001 26 H 4.826272 3.919800 4.967027 3.409606 4.146637 27 H 5.598779 4.969283 5.869759 4.257313 5.582577 28 C 3.508291 3.145193 3.934332 2.602494 4.151579 29 H 4.028127 3.934325 4.533053 3.330887 5.114491 30 H 3.596014 2.600405 3.334914 1.759326 3.608349 11 12 13 14 15 11 H 0.000000 12 H 1.771108 0.000000 13 C 2.175989 2.168846 0.000000 14 H 2.449812 2.541755 1.104290 0.000000 15 H 2.548568 3.083579 1.106399 1.770794 0.000000 16 C 3.504239 2.757059 1.545935 2.182271 2.179895 17 H 4.330586 3.826051 2.192343 2.668848 2.384919 18 H 3.938396 2.842007 2.194518 2.393455 3.063487 19 C 5.985963 4.517860 4.882742 5.580764 5.533401 20 H 6.859286 5.486986 5.542652 6.250383 6.070485 21 H 5.961277 4.370286 4.774156 5.275404 5.566439 22 C 6.510166 4.991674 5.869067 6.596002 6.554556 23 H 7.218257 5.583288 6.584832 7.192681 7.363714 24 H 7.223408 5.834619 6.571712 7.390826 7.130850 25 C 5.601337 4.158376 5.467863 6.207201 6.178077 26 H 4.980030 3.391325 4.929095 5.525962 5.773275 27 H 6.362381 4.961981 6.462900 7.171077 7.179953 28 C 4.980022 3.926279 4.998347 5.907663 5.484485 29 H 5.876075 4.968269 5.979677 6.931893 6.359644 30 H 4.262772 3.392948 4.732981 5.590635 5.222891 16 17 18 19 20 16 C 0.000000 17 H 1.108063 0.000000 18 H 1.108815 1.770548 0.000000 19 C 3.632253 4.119324 3.503471 0.000000 20 H 4.156421 4.376299 4.087168 1.108183 0.000000 21 H 3.490141 4.007806 3.028875 1.108455 1.770596 22 C 4.855017 5.499824 4.730183 1.546465 2.192710 23 H 5.534153 6.180387 5.208981 2.182817 2.684617 24 H 5.539046 6.072478 5.559906 2.180620 2.375837 25 C 4.832405 5.689302 4.800400 2.554998 3.474439 26 H 4.406560 5.369365 4.211939 2.756183 3.825274 27 H 5.910614 6.788574 5.839959 3.504596 4.327334 28 C 4.586427 5.397336 4.902613 3.125462 3.922548 29 H 5.573555 6.305715 5.949507 3.829134 4.442200 30 H 4.667001 5.582603 5.010490 3.953636 4.852017 21 22 23 24 25 21 H 0.000000 22 C 2.195560 0.000000 23 H 2.385435 1.104200 0.000000 24 H 3.058091 1.106309 1.770694 0.000000 25 C 3.051989 1.539621 2.178589 2.173679 0.000000 26 H 2.868398 2.169430 2.543384 3.083839 1.107935 27 H 3.952720 2.176650 2.450460 2.549653 1.104911 28 C 3.864769 2.571673 3.516576 2.784501 1.543005 29 H 4.694457 3.029973 3.934396 2.851646 2.180395 30 H 4.515910 3.492573 4.329182 3.847868 2.178812 26 27 28 29 30 26 H 0.000000 27 H 1.771224 0.000000 28 C 2.174019 2.176596 0.000000 29 H 3.053036 2.380845 1.105214 0.000000 30 H 2.370969 2.632416 1.110911 1.770239 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7175182 0.7260577 0.6148948 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7749192189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000052 -0.000028 -0.000093 Rot= 1.000000 -0.000004 -0.000032 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108966865151E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006499 0.000026798 0.000026136 2 6 -0.000003728 -0.000012350 0.000038318 3 6 -0.000032632 0.000015688 -0.000017246 4 6 -0.000036344 0.000026571 0.000090745 5 1 -0.000002248 0.000010744 0.000004491 6 1 -0.000001141 -0.000005991 0.000009208 7 6 0.000046029 0.000044176 0.000113720 8 1 0.000011898 0.000002615 0.000020640 9 1 0.000003191 0.000018073 0.000007679 10 6 0.000006248 0.000098486 0.000016256 11 1 0.000004415 0.000011065 0.000004154 12 1 -0.000004846 0.000014871 -0.000008714 13 6 -0.000051220 -0.000000849 -0.000092944 14 1 -0.000005055 -0.000000674 -0.000014871 15 1 0.000001518 -0.000007093 0.000001622 16 6 -0.000075338 0.000006677 -0.000169058 17 1 -0.000002798 -0.000021348 -0.000007878 18 1 -0.000016183 -0.000001022 -0.000034147 19 6 -0.000060139 0.000030480 0.000202825 20 1 -0.000025619 0.000002910 0.000056750 21 1 -0.000000139 -0.000042751 0.000007927 22 6 0.000015142 -0.000017147 -0.000049239 23 1 0.000003096 -0.000008817 -0.000012448 24 1 -0.000020065 0.000016679 0.000000751 25 6 0.000147320 -0.000127576 -0.000074883 26 1 0.000032703 -0.000028519 -0.000010214 27 1 0.000006304 -0.000001949 -0.000031680 28 6 0.000050727 -0.000047108 -0.000063230 29 1 -0.000004848 0.000001011 -0.000010020 30 1 0.000007254 -0.000003648 -0.000004650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202825 RMS 0.000047427 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 = 0.000000023 at pt 19 Maximum DWI gradient std dev = 0.069539906 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 14.37957 # 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 0.726435 -0.892585 -0.860926 2 6 0 -0.844671 -0.709210 -0.916392 3 6 0 -0.560902 0.774886 -0.636142 4 6 0 0.773439 0.621227 -0.599781 5 1 0 1.138576 -1.192369 -1.838775 6 1 0 -1.241232 -0.902519 -1.927596 7 6 0 -1.744561 -1.337314 0.143238 8 1 0 -2.492473 -1.989718 -0.343336 9 1 0 -1.146947 -1.998513 0.806580 10 6 0 -2.460547 -0.271059 0.998139 11 1 0 -3.361929 -0.713965 1.458960 12 1 0 -1.797819 0.027284 1.834257 13 6 0 -2.851813 0.984838 0.198401 14 1 0 -3.473562 1.649537 0.823719 15 1 0 -3.478138 0.690385 -0.664793 16 6 0 -1.609403 1.754155 -0.306195 17 1 0 -1.872319 2.374174 -1.186124 18 1 0 -1.250080 2.460503 0.469234 19 6 0 1.998642 1.339610 -0.212611 20 1 0 2.465164 1.836914 -1.086169 21 1 0 1.765018 2.146838 0.510329 22 6 0 2.980365 0.321171 0.412125 23 1 0 3.679790 0.843656 1.088227 24 1 0 3.596846 -0.133593 -0.386076 25 6 0 2.239738 -0.788449 1.180590 26 1 0 1.589628 -0.322757 1.947397 27 1 0 2.968926 -1.412167 1.728457 28 6 0 1.379103 -1.686379 0.267454 29 1 0 2.003137 -2.493317 -0.157966 30 1 0 0.599941 -2.190749 0.877942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582743 0.000000 3 C 2.118543 1.536751 0.000000 4 C 1.536891 2.118628 1.343652 0.000000 5 H 1.102688 2.239979 2.864376 2.226559 0.000000 6 H 2.238213 1.103252 2.223599 2.853734 2.399040 7 C 2.704062 1.525495 2.543595 3.275407 3.501695 8 H 3.439908 2.164104 3.385223 4.189150 4.007071 9 H 2.741023 2.173086 3.180666 3.539600 3.587671 10 C 3.741560 2.543316 2.715424 3.715937 4.674461 11 H 4.704093 3.461055 3.801563 4.808578 5.599864 12 H 3.805526 3.002829 2.862122 3.590080 4.858100 13 C 4.177409 2.853275 2.447206 3.729848 4.981318 14 H 5.190412 3.937351 3.373395 4.595736 6.036317 15 H 4.496965 2.992877 2.918600 4.252636 5.122211 16 C 3.573387 2.650532 1.472137 2.654742 4.310707 17 H 4.187002 3.261298 2.140096 3.227484 4.712926 18 H 4.113287 3.483015 2.130288 2.936045 4.937212 19 C 2.649815 3.574549 2.655100 1.472106 3.129703 20 H 3.244084 4.179304 3.238442 2.139253 3.391579 21 H 3.492433 4.123471 2.933693 2.131446 4.130499 22 C 2.859032 4.178223 3.720927 2.446326 3.278649 23 H 3.941578 5.186583 4.578390 3.368341 4.378414 24 H 3.006794 4.509949 4.263184 2.930366 3.045395 25 C 2.543367 3.730575 3.686206 2.703134 3.239177 26 H 2.992739 3.778419 3.536139 2.836439 3.910853 27 H 3.464627 4.693921 4.778517 3.791509 4.015424 28 C 1.526213 2.702133 3.261584 2.538497 2.176718 29 H 2.164824 3.445034 4.181399 3.377534 2.294569 30 H 2.173682 2.738886 3.526330 3.181348 2.944052 6 7 8 9 10 6 H 0.000000 7 C 2.175027 0.000000 8 H 2.292921 1.105331 0.000000 9 H 2.947170 1.111012 1.769979 0.000000 10 C 3.231934 1.542852 2.180451 2.178610 0.000000 11 H 4.000209 2.176136 2.373135 2.642312 1.104994 12 H 3.914826 2.173593 3.048402 2.362966 1.107840 13 C 3.267407 2.573216 3.044764 3.489532 1.539462 14 H 4.366465 3.517638 3.945723 4.326858 2.178373 15 H 3.022542 2.787430 2.873642 3.850917 2.173754 16 C 3.134072 3.126890 3.846788 3.941402 2.554843 17 H 3.418299 3.944448 4.487587 4.859776 3.480556 18 H 4.129745 3.843722 4.691298 4.472947 3.034205 19 C 4.297104 4.615639 5.592104 4.698568 4.893315 20 H 4.685069 5.413775 6.306590 5.598244 5.748958 21 H 4.927433 4.958953 5.997172 5.074567 4.892809 22 C 4.979317 5.014758 5.988563 4.750919 5.504333 23 H 6.029990 5.922265 6.940765 5.608443 6.241350 24 H 5.135614 5.500886 6.366069 5.234875 6.215059 25 C 4.668081 4.153551 5.114608 3.615767 4.732194 26 H 4.833784 3.924428 4.968880 3.405652 4.160251 27 H 5.599277 4.973478 5.869649 4.258412 5.595952 28 C 3.506970 3.145561 3.931181 2.601732 4.156916 29 H 4.023451 3.933485 4.527525 3.331396 5.118543 30 H 3.594510 2.600929 3.330909 1.758881 3.614726 11 12 13 14 15 11 H 0.000000 12 H 1.771084 0.000000 13 C 2.176041 2.168833 0.000000 14 H 2.449925 2.541851 1.104273 0.000000 15 H 2.548731 3.083573 1.106385 1.770780 0.000000 16 C 3.504103 2.756650 1.545979 2.182370 2.179993 17 H 4.330359 3.825721 2.192390 2.669933 2.384447 18 H 3.939125 2.843213 2.194650 2.393156 3.063262 19 C 5.978883 4.508323 4.880749 5.578086 5.533631 20 H 6.851254 5.475096 5.535920 6.241093 6.067531 21 H 5.947241 4.351908 4.771025 5.271455 5.567122 22 C 6.510919 4.993984 5.873707 6.602056 6.558074 23 H 7.221457 5.588133 6.593449 7.203461 7.371059 24 H 7.222571 5.835937 6.570974 7.391469 7.128255 25 C 5.609074 4.170679 5.480249 6.221971 6.187607 26 H 4.990945 3.407364 4.949262 5.548738 5.790704 27 H 6.374939 4.980469 6.478249 7.190148 7.191175 28 C 4.984241 3.935015 5.004080 5.914907 5.487338 29 H 5.879156 4.976911 5.982900 6.936942 6.359025 30 H 4.267890 3.403448 4.739276 5.598585 5.226059 16 17 18 19 20 16 C 0.000000 17 H 1.108072 0.000000 18 H 1.108752 1.770549 0.000000 19 C 3.632986 4.123395 3.503642 0.000000 20 H 4.149374 4.371773 4.075682 1.108178 0.000000 21 H 3.493941 4.019932 3.031648 1.108530 1.770611 22 C 4.861625 5.506157 4.740957 1.546381 2.192668 23 H 5.545177 6.192016 5.225033 2.182753 2.681394 24 H 5.538501 6.069657 5.563594 2.180521 2.377758 25 C 4.846777 5.701975 4.820844 2.554950 3.475851 26 H 4.430129 5.392353 4.242104 2.756155 3.825345 27 H 5.926761 6.802118 5.863721 3.504493 4.328096 28 C 4.593203 5.401178 4.914259 3.125843 3.927520 29 H 5.577941 6.306245 5.959625 3.833319 4.452632 30 H 4.673933 5.586677 5.022327 3.950836 4.853747 21 22 23 24 25 21 H 0.000000 22 C 2.195398 0.000000 23 H 2.387174 1.104219 0.000000 24 H 3.059330 1.106337 1.770724 0.000000 25 C 3.048035 1.539585 2.178543 2.173711 0.000000 26 H 2.862661 2.169298 2.543122 3.083796 1.107928 27 H 3.949651 2.176538 2.450298 2.549565 1.104943 28 C 3.860242 2.572008 3.516803 2.785072 1.542980 29 H 4.694077 3.033368 3.936947 2.856613 2.180433 30 H 4.506352 3.491869 4.328661 3.848515 2.178756 26 27 28 29 30 26 H 0.000000 27 H 1.771217 0.000000 28 C 2.173935 2.176524 0.000000 29 H 3.052028 2.379123 1.105237 0.000000 30 H 2.369095 2.634703 1.110936 1.770201 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7194073 0.7253261 0.6140769 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7296947082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000050 -0.000031 -0.000114 Rot= 1.000000 -0.000006 -0.000032 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108737148735E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.40D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.64D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005757 0.000019459 0.000028237 2 6 -0.000002120 -0.000006648 0.000030490 3 6 -0.000021366 0.000013936 -0.000003754 4 6 -0.000025227 0.000021941 0.000070800 5 1 -0.000001582 0.000007534 0.000005125 6 1 -0.000000151 -0.000003605 0.000006908 7 6 0.000025115 0.000029870 0.000075280 8 1 0.000009575 0.000003106 0.000014734 9 1 -0.000000020 0.000014458 0.000003641 10 6 -0.000011827 0.000064330 -0.000000493 11 1 0.000000998 0.000007213 0.000000846 12 1 -0.000006425 0.000009256 -0.000007572 13 6 -0.000041580 -0.000002954 -0.000073162 14 1 -0.000003894 -0.000001968 -0.000012107 15 1 0.000002150 -0.000004423 0.000000956 16 6 -0.000049127 0.000003873 -0.000109593 17 1 -0.000000072 -0.000015427 -0.000002420 18 1 -0.000011912 -0.000003273 -0.000024007 19 6 -0.000030933 0.000021897 0.000145130 20 1 -0.000023257 -0.000004726 0.000051918 21 1 0.000005030 -0.000041806 -0.000002982 22 6 0.000016111 -0.000008717 -0.000056177 23 1 0.000000823 -0.000007061 -0.000015354 24 1 -0.000021352 0.000015681 0.000005289 25 6 0.000121158 -0.000087462 -0.000056082 26 1 0.000032285 -0.000023724 -0.000014067 27 1 -0.000000739 0.000004355 -0.000029478 28 6 0.000033902 -0.000027205 -0.000026992 29 1 -0.000006838 0.000002153 -0.000003922 30 1 0.000005517 -0.000000062 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145130 RMS 0.000034480 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 = 0.000000026 at pt 25 Maximum DWI gradient std dev = 0.100835345 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 14.55468 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001095 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 1.225468 -0.987947 -0.867306 2 6 0 -1.095163 -0.746320 -0.962420 3 6 0 -0.514114 0.458376 -0.556505 4 6 0 0.860829 0.392519 -0.808636 5 1 0 1.845687 -1.370139 -1.665188 6 1 0 -0.800838 -1.274919 -1.865587 7 6 0 -2.317555 -1.274670 -0.283656 8 1 0 -3.131622 -1.403678 -1.027144 9 1 0 -2.106776 -2.291159 0.109523 10 6 0 -2.795095 -0.362143 0.858931 11 1 0 -3.830859 -0.621811 1.141428 12 1 0 -2.173138 -0.535830 1.758165 13 6 0 -2.709677 1.117575 0.455154 14 1 0 -3.137642 1.755400 1.248893 15 1 0 -3.324870 1.290756 -0.448765 16 6 0 -1.253608 1.529784 0.177069 17 1 0 -1.228373 2.469447 -0.410114 18 1 0 -0.733158 1.752232 1.131094 19 6 0 1.989862 1.329527 -0.593583 20 1 0 2.536648 1.565209 -1.524154 21 1 0 1.639059 2.291613 -0.180445 22 6 0 2.938399 0.601082 0.414046 23 1 0 3.407252 1.348971 1.075973 24 1 0 3.756309 0.126622 -0.159315 25 6 0 2.252191 -0.482118 1.286329 26 1 0 1.561411 0.021429 1.987975 27 1 0 3.019651 -0.985493 1.898074 28 6 0 1.435739 -1.562670 0.497981 29 1 0 1.995518 -2.512078 0.443950 30 1 0 0.500048 -1.781300 1.041133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335115 0.000000 3 C 2.283549 1.397741 0.000000 4 C 1.429017 2.268592 1.399420 0.000000 5 H 1.080443 3.087334 3.184542 2.193305 0.000000 6 H 2.277023 1.087085 2.190940 2.580432 2.655809 7 C 3.602204 1.494696 2.516008 3.627292 4.387520 8 H 4.379796 2.140904 3.246551 4.383347 5.018149 9 H 3.708964 2.135170 3.246553 4.105097 4.429429 10 C 4.420006 2.520849 2.807059 4.088529 5.378112 11 H 5.453028 3.453362 3.879507 5.181076 6.376540 12 H 4.318337 2.933926 3.016373 4.081085 5.344752 13 C 4.654835 2.844341 2.505691 3.856343 5.606773 14 H 5.571443 3.914106 3.438696 4.698791 6.564634 15 H 5.106196 3.063513 2.933396 4.296093 5.940934 16 C 3.684496 2.550332 1.494288 2.595348 4.626996 17 H 4.264262 3.265569 2.139159 2.972745 5.076166 18 H 3.916427 3.279728 2.137763 2.855199 4.921263 19 C 2.455587 3.736652 2.651448 1.482885 2.908147 20 H 2.944358 4.341517 3.386528 2.166919 3.018871 21 H 3.376144 4.161309 2.852776 2.146351 3.956713 22 C 2.664771 4.469874 3.589175 2.419658 3.066422 23 H 3.741350 5.368151 4.339961 3.309203 4.164854 24 H 2.854587 4.994376 4.301666 2.979282 2.856296 25 C 2.438886 4.041220 3.454419 2.662660 3.108904 26 H 3.047019 4.043719 3.312568 2.906812 3.919550 27 H 3.296426 5.017104 4.538415 3.726353 3.771337 28 C 1.496171 3.033919 2.999749 2.420853 2.210073 29 H 2.152985 3.827282 4.015316 3.360532 2.403110 30 H 2.190384 2.762265 2.932085 2.877029 3.050241 6 7 8 9 10 6 H 0.000000 7 C 2.191561 0.000000 8 H 2.480346 1.110010 0.000000 9 H 2.576680 1.110076 1.769165 0.000000 10 C 3.497602 1.538263 2.180671 2.180939 0.000000 11 H 4.318532 2.178801 2.408932 2.612281 1.104554 12 H 3.944749 2.176183 3.070798 2.409067 1.107077 13 C 3.841032 2.534252 2.954989 3.478853 1.536196 14 H 4.933910 3.493217 3.893604 4.328451 2.180229 15 H 3.867920 2.761042 2.762578 3.824337 2.173202 16 C 3.499115 3.034668 3.685412 3.915618 2.533872 17 H 4.039982 3.901374 4.359378 4.868776 3.476060 18 H 4.260084 3.697833 4.513357 4.390836 2.965845 19 C 4.023573 5.042989 5.821338 5.512365 5.278954 20 H 4.395647 5.759083 6.417989 6.253148 6.149899 21 H 4.638205 5.327647 6.093560 5.925974 5.271095 22 C 4.764241 5.624081 6.552956 5.823365 5.830838 23 H 5.765900 6.442476 7.399801 6.677506 6.437711 24 H 5.063918 6.234654 7.109046 6.347732 6.648053 25 C 4.459159 4.896486 5.931852 4.863959 5.066770 26 H 4.702199 4.678307 5.757294 4.725700 4.516748 27 H 5.370759 5.773157 6.824217 5.584257 5.939667 28 C 3.266731 3.844622 4.817891 3.637446 4.412653 29 H 3.831988 4.545679 5.447957 4.121828 5.267295 30 H 3.224554 3.154461 4.196354 2.814850 3.592376 11 12 13 14 15 11 H 0.000000 12 H 1.770817 0.000000 13 C 2.180248 2.172432 0.000000 14 H 2.478553 2.537589 1.104534 0.000000 15 H 2.538237 3.087627 1.107034 1.770026 0.000000 16 C 3.493074 2.759015 1.538630 2.179287 2.176908 17 H 4.328520 3.824357 2.184149 2.628208 2.405433 18 H 3.902811 2.775246 2.183188 2.407371 3.070161 19 C 6.379559 5.132334 4.819796 5.465106 5.316846 20 H 7.241100 6.113107 5.625119 6.318507 5.965667 21 H 6.336828 5.126938 4.549050 5.014719 5.070927 22 C 6.917181 5.406204 5.671790 6.240808 6.359923 23 H 7.501901 5.929470 6.152705 6.559781 6.902875 24 H 7.734158 6.266890 6.570276 7.222363 7.182067 25 C 6.086379 4.450736 5.279204 5.835939 6.103871 26 H 5.496087 3.782884 4.668325 5.063002 5.605768 27 H 6.901758 5.214099 6.271372 6.770981 7.137360 28 C 5.388534 3.958088 4.936600 5.699936 5.630432 29 H 6.164921 4.796917 5.942505 6.723736 6.600380 30 H 4.484554 3.035005 4.364536 5.077814 5.127116 16 17 18 19 20 16 C 0.000000 17 H 1.108326 0.000000 18 H 1.109286 1.770581 0.000000 19 C 3.339776 3.419080 3.250850 0.000000 20 H 4.154691 4.029158 4.216272 1.104755 0.000000 21 H 3.012594 2.882106 2.763780 1.104244 1.771689 22 C 4.300182 4.640259 3.914030 1.563864 2.201718 23 H 4.750193 4.995291 4.160366 2.190158 2.750523 24 H 5.213567 5.513509 4.946016 2.180804 2.328066 25 C 4.191519 4.868673 3.732120 2.623918 3.488736 26 H 3.671354 4.418881 2.999161 2.925599 3.958459 27 H 5.248735 5.942226 4.708181 3.553609 4.295465 28 C 4.110820 4.917326 4.011673 3.140599 3.883897 29 H 5.192754 5.994871 5.109029 3.979250 4.559662 30 H 3.845152 4.812733 3.743626 3.816947 4.682687 21 22 23 24 25 21 H 0.000000 22 C 2.213503 0.000000 23 H 2.365093 1.103318 0.000000 24 H 3.028263 1.105817 1.772545 0.000000 25 C 3.197021 1.550833 2.175156 2.173205 0.000000 26 H 3.140352 2.170103 2.449744 3.072376 1.105913 27 H 4.118944 2.173974 2.505156 2.452002 1.103002 28 C 3.918813 2.635688 3.563508 2.944620 1.567061 29 H 4.857198 3.252950 4.159344 3.229094 2.212740 30 H 4.402070 3.466199 4.272195 3.960363 2.194995 26 27 28 29 30 26 H 0.000000 27 H 1.774384 0.000000 28 C 2.178359 2.191385 0.000000 29 H 2.998520 2.343883 1.103470 0.000000 30 H 2.296266 2.777779 1.103781 1.768359 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7353990 0.6653875 0.5954560 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5115596975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.001503 0.012022 0.006260 Rot= 0.999985 0.001411 0.005225 0.000467 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.902324910079E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.94D-04 Max=4.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.19D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.92D-07 Max=1.17D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 82 RMS=1.34D-07 Max=2.14D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.72D-08 Max=3.51D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.37D-08 NDo= 93 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 0.003255161 0.000779185 -0.000177560 2 6 -0.001510777 0.000495886 -0.000063578 3 6 -0.000499442 -0.000848137 0.000176131 4 6 0.000428004 -0.000873897 -0.000516753 5 1 0.000502838 0.000239845 0.000207883 6 1 0.000094676 -0.000132826 0.000476995 7 6 -0.001310157 0.000327217 -0.000192458 8 1 -0.000128851 0.000010392 0.000021249 9 1 -0.000052363 0.000032844 -0.000039291 10 6 -0.000471404 0.000149158 0.000209656 11 1 -0.000035725 0.000041755 0.000049625 12 1 -0.000013560 -0.000013181 -0.000007415 13 6 0.000000437 0.000138134 0.000178837 14 1 0.000011981 0.000023116 0.000009842 15 1 0.000010061 0.000022011 0.000009968 16 6 0.000217655 -0.000370858 0.000206454 17 1 0.000044347 -0.000048509 -0.000004727 18 1 0.000024399 -0.000031144 0.000008542 19 6 -0.000146298 0.000045461 -0.000363994 20 1 0.000013189 0.000027749 -0.000004043 21 1 -0.000061971 -0.000020063 -0.000031952 22 6 -0.000136217 0.000187660 0.000049539 23 1 -0.000037313 0.000025633 0.000007578 24 1 0.000005403 0.000030911 0.000016184 25 6 -0.000012593 -0.000057036 0.000034413 26 1 -0.000003218 -0.000017133 0.000007097 27 1 0.000007651 -0.000006565 -0.000012212 28 6 -0.000074744 -0.000189779 -0.000200390 29 1 -0.000059348 -0.000037574 0.000057734 30 1 -0.000061822 0.000069744 -0.000113355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255161 RMS 0.000464167 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 = 0.000001295 at pt 16 Maximum DWI gradient std dev = 0.039509301 at pt 27 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # 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 1.242403 -0.983751 -0.868155 2 6 0 -1.103452 -0.742920 -0.961591 3 6 0 -0.516785 0.453354 -0.555838 4 6 0 0.862933 0.388082 -0.811271 5 1 0 1.879360 -1.357472 -1.656954 6 1 0 -0.789735 -1.290004 -1.847697 7 6 0 -2.324322 -1.272830 -0.284612 8 1 0 -3.139654 -1.402577 -1.026264 9 1 0 -2.110566 -2.289539 0.107120 10 6 0 -2.797582 -0.361316 0.859980 11 1 0 -3.833203 -0.619110 1.144465 12 1 0 -2.174025 -0.536648 1.757777 13 6 0 -2.709638 1.118328 0.456108 14 1 0 -3.136805 1.756921 1.249554 15 1 0 -3.324258 1.292204 -0.448087 16 6 0 -1.252471 1.527829 0.178211 17 1 0 -1.225579 2.466542 -0.410420 18 1 0 -0.731650 1.750371 1.131760 19 6 0 1.989083 1.329797 -0.595501 20 1 0 2.537676 1.567016 -1.524432 21 1 0 1.635131 2.290506 -0.182325 22 6 0 2.937640 0.602137 0.414380 23 1 0 3.404804 1.350705 1.076535 24 1 0 3.756592 0.128631 -0.158282 25 6 0 2.252188 -0.482415 1.286487 26 1 0 1.561135 0.020188 1.988341 27 1 0 3.020152 -0.985849 1.897294 28 6 0 1.435321 -1.563674 0.497083 29 1 0 1.992270 -2.514766 0.447259 30 1 0 0.495973 -1.777400 1.035167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.360034 0.000000 3 C 2.292935 1.392798 0.000000 4 C 1.424485 2.273418 1.404680 0.000000 5 H 1.080549 3.123839 3.198915 2.189809 0.000000 6 H 2.276594 1.087614 2.186939 2.573221 2.676753 7 C 3.625688 1.493194 2.514054 3.632436 4.422830 8 H 4.404865 2.141366 3.247341 4.390146 5.058686 9 H 3.728089 2.132710 3.240851 4.105459 4.460966 10 C 4.437945 2.516708 2.805399 4.093171 5.403802 11 H 5.472236 3.449977 3.878123 5.185849 6.405193 12 H 4.332136 2.929785 3.013199 4.083901 5.363215 13 C 4.668087 2.837948 2.504961 3.860411 5.626146 14 H 5.583317 3.908054 3.438493 4.703044 6.580968 15 H 5.119650 3.055715 2.932096 4.299059 5.963203 16 C 3.691518 2.545124 1.494844 2.598659 4.636934 17 H 4.266729 3.258735 2.139267 2.973644 5.081100 18 H 3.920710 3.276714 2.139254 2.859002 4.924732 19 C 2.446299 3.740849 2.655014 1.483779 2.891390 20 H 2.935105 4.348610 3.392367 2.168698 3.000596 21 H 3.368287 4.160380 2.854011 2.147343 3.942325 22 C 2.652124 4.475812 3.591171 2.419184 3.041454 23 H 3.729273 5.372298 4.341513 3.309314 4.139222 24 H 2.839448 5.002493 4.304097 2.977747 2.824627 25 C 2.431766 4.047472 3.455001 2.662402 3.093310 26 H 3.044512 4.047771 3.313341 2.908721 3.909909 27 H 3.287569 5.023579 4.538622 3.725266 3.751292 28 C 1.495795 3.040844 2.997959 2.418423 2.208973 29 H 2.153282 3.835073 4.013888 3.359439 2.404119 30 H 2.193096 2.759592 2.921171 2.869374 3.055751 6 7 8 9 10 6 H 0.000000 7 C 2.190545 0.000000 8 H 2.491895 1.109797 0.000000 9 H 2.562221 1.110334 1.769261 0.000000 10 C 3.496488 1.537831 2.181549 2.181017 0.000000 11 H 4.320396 2.178608 2.409750 2.614172 1.104491 12 H 3.934876 2.176214 3.071345 2.408593 1.107070 13 C 3.846246 2.532740 2.955893 3.477677 1.536292 14 H 4.938163 3.491874 3.893813 4.328066 2.180313 15 H 3.879499 2.757897 2.762283 3.822327 2.173144 16 C 3.501230 3.034264 3.687749 3.913270 2.533978 17 H 4.045661 3.899484 4.360393 4.865323 3.475902 18 H 4.257278 3.698981 4.516263 4.390008 2.966675 19 C 4.019103 5.047354 5.827124 5.513656 5.281142 20 H 4.397583 5.765493 6.426409 6.256288 6.153769 21 H 4.633951 5.327766 6.095053 5.923752 5.269488 22 C 4.752948 5.629594 6.559560 5.825855 5.832630 23 H 5.754879 6.446591 7.404880 6.679105 6.437973 24 H 5.053291 6.241600 7.117317 6.351498 6.650872 25 C 4.441690 4.902810 5.938642 4.867261 5.069196 26 H 4.685977 4.683480 5.762770 4.728131 4.518534 27 H 5.350955 5.779834 6.831110 5.588256 5.942398 28 C 3.244035 3.851045 4.824617 3.640367 4.415295 29 H 3.808729 4.550934 5.453886 4.123067 5.267861 30 H 3.193980 3.154436 4.196161 2.813824 3.589357 11 12 13 14 15 11 H 0.000000 12 H 1.770825 0.000000 13 C 2.180579 2.172595 0.000000 14 H 2.478212 2.538837 1.104458 0.000000 15 H 2.539363 3.087648 1.107050 1.770052 0.000000 16 C 3.493304 2.757963 1.538913 2.179673 2.177170 17 H 4.328813 3.823583 2.184259 2.629042 2.405191 18 H 3.903105 2.775392 2.183672 2.408047 3.070415 19 C 6.381594 5.133519 4.819604 5.464558 5.315519 20 H 7.245016 6.115426 5.626560 6.319082 5.966265 21 H 6.334739 5.125083 4.545175 5.010625 5.065844 22 C 6.918727 5.406540 5.670974 6.239385 6.358570 23 H 7.501568 5.928704 6.150230 6.556493 6.899867 24 H 7.737005 6.267863 6.570321 7.221652 7.181666 25 C 6.088582 4.451563 5.279358 5.835857 6.103668 26 H 5.497245 3.783470 4.668313 5.062873 5.605468 27 H 6.904327 5.215432 6.271768 6.771298 7.137358 28 C 5.391535 3.958726 4.937155 5.700605 5.630539 29 H 6.165690 4.794624 5.942002 6.722975 6.600010 30 H 4.482783 3.031587 4.358496 5.072914 5.120222 16 17 18 19 20 16 C 0.000000 17 H 1.108329 0.000000 18 H 1.109070 1.770646 0.000000 19 C 3.338491 3.414747 3.250031 0.000000 20 H 4.155207 4.026445 4.216334 1.104599 0.000000 21 H 3.008307 2.875183 2.760474 1.104064 1.771801 22 C 4.297640 4.635590 3.911108 1.564963 2.202261 23 H 4.746427 4.989647 4.156084 2.190983 2.750223 24 H 5.211689 5.509214 4.943538 2.181296 2.328320 25 C 4.189509 4.865255 3.729954 2.625875 3.490406 26 H 3.669595 4.416387 2.997353 2.928218 3.960541 27 H 5.246821 5.938921 4.706268 3.555186 4.296291 28 C 4.108928 4.913918 4.010170 3.142064 3.886248 29 H 5.190694 5.991961 5.106826 3.983469 4.565740 30 H 3.836140 4.802552 3.736516 3.813546 4.680301 21 22 23 24 25 21 H 0.000000 22 C 2.214312 0.000000 23 H 2.366368 1.103198 0.000000 24 H 3.029007 1.105817 1.772566 0.000000 25 C 3.198009 1.551344 2.175530 2.173469 0.000000 26 H 3.141912 2.170435 2.449649 3.072423 1.105786 27 H 4.120389 2.174291 2.506209 2.451489 1.102860 28 C 3.918701 2.637145 3.564860 2.946472 1.568295 29 H 4.859482 3.257282 4.163304 3.235283 2.214116 30 H 4.396343 3.465445 4.271773 3.960923 2.196460 26 27 28 29 30 26 H 0.000000 27 H 1.774580 0.000000 28 C 2.179059 2.192297 0.000000 29 H 2.997799 2.344511 1.103291 0.000000 30 H 2.296613 2.782319 1.103444 1.768686 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7372457 0.6642048 0.5947417 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4657375264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000247 0.000042 0.000264 Rot= 1.000000 0.000050 0.000040 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.898688853371E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.63D-03 Max=3.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.83D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.73D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.44D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.29D-07 Max=8.34D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=1.07D-07 Max=1.29D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.49D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.90D-08 NDo= 93 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 0.005794099 0.001388640 -0.000305531 2 6 -0.002699797 0.000896819 0.000124484 3 6 -0.000837507 -0.001593742 0.000238953 4 6 0.000715408 -0.001531824 -0.000929864 5 1 0.000918618 0.000405313 0.000322228 6 1 0.000228541 -0.000322834 0.000661746 7 6 -0.002382129 0.000627663 -0.000336627 8 1 -0.000233942 0.000037421 0.000027361 9 1 -0.000118409 0.000050209 -0.000070889 10 6 -0.000877908 0.000296146 0.000370786 11 1 -0.000067387 0.000080236 0.000088513 12 1 -0.000028167 -0.000024326 -0.000013352 13 6 0.000014950 0.000266940 0.000340743 14 1 0.000025321 0.000045060 0.000019316 15 1 0.000018910 0.000042727 0.000020158 16 6 0.000403560 -0.000682469 0.000379381 17 1 0.000080548 -0.000084742 -0.000005292 18 1 0.000046890 -0.000059735 0.000017400 19 6 -0.000278406 0.000102840 -0.000643181 20 1 0.000024600 0.000053762 -0.000006494 21 1 -0.000115119 -0.000034261 -0.000055703 22 6 -0.000265588 0.000383156 0.000120113 23 1 -0.000071007 0.000050044 0.000016636 24 1 0.000008949 0.000061020 0.000031583 25 6 -0.000009363 -0.000109067 0.000056237 26 1 -0.000008560 -0.000036483 0.000011255 27 1 0.000015076 -0.000009629 -0.000022453 28 6 -0.000091296 -0.000346777 -0.000360583 29 1 -0.000100242 -0.000071916 0.000100308 30 1 -0.000110642 0.000119808 -0.000197231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005794099 RMS 0.000828827 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 = 0.000001327 at pt 14 Maximum DWI gradient std dev = 0.023448656 at pt 12 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 0.35076 # 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 1.259369 -0.979590 -0.868968 2 6 0 -1.111436 -0.740041 -0.960675 3 6 0 -0.519289 0.448400 -0.555259 4 6 0 0.865005 0.383649 -0.814006 5 1 0 1.913261 -1.344399 -1.648209 6 1 0 -0.779864 -1.304351 -1.830021 7 6 0 -2.331396 -1.270917 -0.285591 8 1 0 -3.147923 -1.400880 -1.025550 9 1 0 -2.115259 -2.287970 0.104623 10 6 0 -2.800231 -0.360394 0.861071 11 1 0 -3.835714 -0.616183 1.147607 12 1 0 -2.175048 -0.537520 1.757373 13 6 0 -2.709556 1.119150 0.457135 14 1 0 -3.135809 1.758586 1.250286 15 1 0 -3.323595 1.293802 -0.447328 16 6 0 -1.251249 1.525784 0.179337 17 1 0 -1.222690 2.463651 -0.410565 18 1 0 -0.729978 1.748220 1.132432 19 6 0 1.988232 1.330116 -0.597388 20 1 0 2.538592 1.568960 -1.524670 21 1 0 1.630995 2.289401 -0.184209 22 6 0 2.936813 0.603331 0.414780 23 1 0 3.402166 1.352587 1.077226 24 1 0 3.756928 0.130908 -0.157113 25 6 0 2.252190 -0.482734 1.286640 26 1 0 1.560788 0.018800 1.988715 27 1 0 3.020713 -0.986162 1.896495 28 6 0 1.435117 -1.564705 0.496050 29 1 0 1.989015 -2.517559 0.450698 30 1 0 0.491866 -1.773354 1.028657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.384641 0.000000 3 C 2.302432 1.388305 0.000000 4 C 1.420199 2.278270 1.409757 0.000000 5 H 1.080684 3.160182 3.213405 2.186524 0.000000 6 H 2.277622 1.088187 2.182901 2.566559 2.699552 7 C 3.649492 1.491935 2.512470 3.637829 4.458615 8 H 4.430150 2.142008 3.248189 4.396919 5.099655 9 H 3.748046 2.130400 3.235782 4.106507 4.493519 10 C 4.456096 2.512950 2.804075 4.097980 5.429711 11 H 5.491677 3.447011 3.877082 5.190796 6.434097 12 H 4.346069 2.925759 3.010289 4.086865 5.381758 13 C 4.681413 2.832095 2.504420 3.864486 5.645528 14 H 5.595216 3.902508 3.438424 4.707257 6.597189 15 H 5.133191 3.048555 2.930953 4.302000 5.985556 16 C 3.698519 2.540301 1.495377 2.601871 4.646719 17 H 4.269270 3.252482 2.139380 2.974499 5.085981 18 H 3.924800 3.273843 2.140613 2.862630 4.927776 19 C 2.437159 3.745059 2.658356 1.484709 2.874522 20 H 2.925998 4.355718 3.397948 2.170460 2.982275 21 H 3.360551 4.159488 2.854940 2.148319 3.927782 22 C 2.639596 4.481612 3.592996 2.418794 3.016162 23 H 3.717298 5.376312 4.342853 3.309499 4.113219 24 H 2.824491 5.010513 4.306432 2.976341 2.792670 25 C 2.424708 4.053469 3.455532 2.662258 3.077447 26 H 3.042037 4.051607 3.314073 2.910751 3.899970 27 H 3.278744 5.029777 4.538797 3.724282 3.730913 28 C 1.495500 3.047466 2.996255 2.416063 2.207941 29 H 2.153892 3.842439 4.012536 3.358554 2.405713 30 H 2.195473 2.756040 2.909882 2.861346 3.061042 6 7 8 9 10 6 H 0.000000 7 C 2.189437 0.000000 8 H 2.502838 1.109570 0.000000 9 H 2.548261 1.110576 1.769355 0.000000 10 C 3.494984 1.537430 2.182393 2.181044 0.000000 11 H 4.321813 2.178464 2.410688 2.615847 1.104426 12 H 3.924789 2.176239 3.071895 2.408160 1.107061 13 C 3.850735 2.531219 2.956531 3.476481 1.536371 14 H 4.941696 3.490543 3.893817 4.327665 2.180408 15 H 3.890091 2.754705 2.761614 3.820185 2.173058 16 C 3.502768 3.033877 3.689782 3.911114 2.534122 17 H 4.050777 3.897672 4.361116 4.862098 3.475762 18 H 4.254034 3.700070 4.518869 4.389331 2.967463 19 C 4.015241 5.051908 5.832817 5.515614 5.283399 20 H 4.400148 5.772088 6.434713 6.260098 6.157694 21 H 4.629902 5.327916 6.096236 5.922007 5.267806 22 C 4.742581 5.635367 6.566234 5.829172 5.834519 23 H 5.744631 6.450874 7.409920 6.681436 6.438226 24 H 5.043915 6.248945 7.125836 6.356261 6.653902 25 C 4.425154 4.909420 5.945623 4.871411 5.071788 26 H 4.670346 4.688810 5.768297 4.731206 4.520382 27 H 5.332218 5.786852 6.838305 5.593185 5.945341 28 C 3.222504 3.857965 4.831807 3.644379 4.418346 29 H 3.786851 4.556554 5.460257 4.125232 5.268647 30 H 3.163748 3.154441 4.196018 2.813497 3.586425 11 12 13 14 15 11 H 0.000000 12 H 1.770823 0.000000 13 C 2.180909 2.172757 0.000000 14 H 2.477890 2.540138 1.104382 0.000000 15 H 2.540497 3.087653 1.107068 1.770080 0.000000 16 C 3.493570 2.756959 1.539215 2.180068 2.177417 17 H 4.329108 3.822822 2.184343 2.629746 2.404932 18 H 3.903361 2.775497 2.184144 2.408738 3.070665 19 C 6.383685 5.134770 4.819309 5.463815 5.314070 20 H 7.248979 6.117799 5.627871 6.319428 5.966709 21 H 6.332540 5.123200 4.541056 5.006192 5.060475 22 C 6.920360 5.406961 5.670040 6.237742 6.357098 23 H 7.501195 5.927936 6.147532 6.552854 6.896635 24 H 7.740069 6.269003 6.570338 7.220799 7.181250 25 C 6.090954 4.452530 5.279492 5.835698 6.103450 26 H 5.498446 3.784109 4.668227 5.062623 5.605099 27 H 6.907120 5.216950 6.272167 6.771558 7.137365 28 C 5.394987 3.959715 4.937905 5.701447 5.630840 29 H 6.166715 4.792429 5.941570 6.722245 6.599753 30 H 4.481199 3.028324 4.352277 5.067913 5.113093 16 17 18 19 20 16 C 0.000000 17 H 1.108330 0.000000 18 H 1.108869 1.770719 0.000000 19 C 3.337037 3.410253 3.248962 0.000000 20 H 4.155526 4.023549 4.216145 1.104443 0.000000 21 H 3.003765 2.867947 2.756921 1.103885 1.771893 22 C 4.294906 4.630708 3.907833 1.566048 2.202836 23 H 4.742412 4.983701 4.151408 2.191814 2.749989 24 H 5.209675 5.504773 4.940744 2.181795 2.328637 25 C 4.187403 4.861737 3.727501 2.627863 3.492126 26 H 3.667751 4.413795 2.995283 2.930902 3.962697 27 H 5.244822 5.935504 4.704075 3.556771 4.297146 28 C 4.107066 4.910554 4.008503 3.143491 3.888550 29 H 5.188599 5.989096 5.104366 3.987868 4.572062 30 H 3.826761 4.792001 3.728962 3.809811 4.677566 21 22 23 24 25 21 H 0.000000 22 C 2.215125 0.000000 23 H 2.367675 1.103074 0.000000 24 H 3.029755 1.105818 1.772554 0.000000 25 C 3.199064 1.551898 2.175937 2.173757 0.000000 26 H 3.143589 2.170805 2.449586 3.072487 1.105659 27 H 4.121888 2.174629 2.507281 2.450952 1.102720 28 C 3.918578 2.638575 3.566180 2.948310 1.569491 29 H 4.861907 3.261835 4.167441 3.241809 2.215530 30 H 4.390288 3.464570 4.271266 3.961426 2.197952 26 27 28 29 30 26 H 0.000000 27 H 1.774778 0.000000 28 C 2.179755 2.193188 0.000000 29 H 2.996997 2.345188 1.103082 0.000000 30 H 2.296981 2.787092 1.103144 1.768992 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7390339 0.6629984 0.5939998 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4153291090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000221 0.000067 0.000267 Rot= 1.000000 0.000044 0.000040 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893302971871E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.71D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.31D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.41D-06 Max=5.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.93D-07 Max=8.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.04D-07 Max=1.07D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=4.12D-08 NDo= 93 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 0.007671439 0.001817522 -0.000385537 2 6 -0.003459471 0.000994897 0.000288585 3 6 -0.001016765 -0.002131566 0.000265022 4 6 0.000900773 -0.001993236 -0.001260275 5 1 0.001232965 0.000537801 0.000416123 6 1 0.000278999 -0.000438045 0.000785819 7 6 -0.003283823 0.000870412 -0.000453190 8 1 -0.000318112 0.000076857 0.000025846 9 1 -0.000197460 0.000061042 -0.000097395 10 6 -0.001241638 0.000441255 0.000507157 11 1 -0.000097059 0.000116239 0.000120968 12 1 -0.000043167 -0.000034134 -0.000017524 13 6 0.000048511 0.000391369 0.000483285 14 1 0.000041685 0.000065937 0.000029186 15 1 0.000026714 0.000064192 0.000030644 16 6 0.000577672 -0.000948607 0.000494059 17 1 0.000112153 -0.000111306 -0.000001650 18 1 0.000067962 -0.000089578 0.000023734 19 6 -0.000402907 0.000156472 -0.000836924 20 1 0.000029097 0.000075133 -0.000007590 21 1 -0.000159736 -0.000044204 -0.000073785 22 6 -0.000389331 0.000579948 0.000197105 23 1 -0.000105101 0.000073919 0.000029170 24 1 0.000015381 0.000094094 0.000049087 25 6 -0.000002523 -0.000153724 0.000070184 26 1 -0.000013668 -0.000054917 0.000015142 27 1 0.000022952 -0.000011061 -0.000030865 28 6 -0.000019078 -0.000467619 -0.000527176 29 1 -0.000129976 -0.000100580 0.000135066 30 1 -0.000146490 0.000161488 -0.000274270 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671439 RMS 0.001096832 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 = 0.000001219 at pt 19 Maximum DWI gradient std dev = 0.013692760 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.52612 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276350 -0.975487 -0.869751 2 6 0 -1.119085 -0.737774 -0.959651 3 6 0 -0.521575 0.443467 -0.554766 4 6 0 0.867011 0.379255 -0.816831 5 1 0 1.947279 -1.330928 -1.639016 6 1 0 -0.771480 -1.317873 -1.812873 7 6 0 -2.338824 -1.268917 -0.286598 8 1 0 -3.156453 -1.398418 -1.025070 9 1 0 -2.121096 -2.286488 0.101999 10 6 0 -2.803078 -0.359351 0.862206 11 1 0 -3.838441 -0.612963 1.150856 12 1 0 -2.176254 -0.538449 1.756956 13 6 0 -2.709402 1.120066 0.458242 14 1 0 -3.134572 1.760433 1.251121 15 1 0 -3.322873 1.295622 -0.446457 16 6 0 -1.249907 1.523615 0.180433 17 1 0 -1.219634 2.460743 -0.410556 18 1 0 -0.728114 1.745735 1.133103 19 6 0 1.987289 1.330484 -0.599234 20 1 0 2.539366 1.571004 -1.524876 21 1 0 1.626651 2.288317 -0.186117 22 6 0 2.935896 0.604709 0.415274 23 1 0 3.399207 1.354692 1.078125 24 1 0 3.757379 0.133585 -0.155724 25 6 0 2.252212 -0.483076 1.286788 26 1 0 1.560381 0.017234 1.989113 27 1 0 3.021366 -0.986428 1.895662 28 6 0 1.435184 -1.565755 0.494861 29 1 0 1.985794 -2.520453 0.454249 30 1 0 0.487786 -1.769163 1.021576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408879 0.000000 3 C 2.311965 1.384298 0.000000 4 C 1.416223 2.283140 1.414557 0.000000 5 H 1.080858 3.196241 3.227896 2.183505 0.000000 6 H 2.280419 1.088729 2.178900 2.560663 2.724343 7 C 3.673642 1.490931 2.511288 3.643486 4.494837 8 H 4.455641 2.142802 3.249048 4.403606 5.140970 9 H 3.769039 2.128296 3.231480 4.108433 4.527241 10 C 4.474487 2.509622 2.803138 4.102957 5.455820 11 H 5.511384 3.444520 3.876441 5.195918 6.463236 12 H 4.360168 2.921865 3.007687 4.089991 5.400387 13 C 4.694798 2.826854 2.504109 3.868507 5.664852 14 H 5.607101 3.897530 3.438514 4.711342 6.613215 15 H 5.146840 3.042162 2.930046 4.304884 6.007950 16 C 3.705452 2.535900 1.495896 2.604887 4.656266 17 H 4.271823 3.246864 2.139506 2.975187 5.090699 18 H 3.928658 3.271131 2.141837 2.865996 4.930337 19 C 2.428193 3.749287 2.661424 1.485668 2.857597 20 H 2.917022 4.362820 3.403207 2.172180 2.963916 21 H 3.352981 4.158683 2.855564 2.149272 3.913138 22 C 2.627242 4.487265 3.594590 2.418511 2.990679 23 H 3.705466 5.380140 4.343868 3.309736 4.086992 24 H 2.809872 5.018512 4.308678 2.975171 2.760691 25 C 2.417734 4.059188 3.455966 2.662257 3.061400 26 H 3.039617 4.055217 3.314746 2.912928 3.889801 27 H 3.269971 5.035670 4.538902 3.723433 3.710295 28 C 1.495263 3.053760 2.994595 2.413799 2.206993 29 H 2.154810 3.849329 4.011214 3.357920 2.407948 30 H 2.197469 2.751556 2.898171 2.852938 3.066092 6 7 8 9 10 6 H 0.000000 7 C 2.188259 0.000000 8 H 2.513010 1.109337 0.000000 9 H 2.535037 1.110794 1.769439 0.000000 10 C 3.493166 1.537074 2.183197 2.181025 0.000000 11 H 4.322828 2.178394 2.411783 2.617261 1.104361 12 H 3.914661 2.176264 3.072460 2.407813 1.107051 13 C 3.854485 2.529695 2.956828 3.475287 1.536436 14 H 4.944515 3.489234 3.893567 4.327260 2.180510 15 H 3.899622 2.751502 2.760496 3.817928 2.172952 16 C 3.503743 3.033495 3.691400 3.909221 2.534308 17 H 4.055278 3.895936 4.361425 4.859171 3.475651 18 H 4.250453 3.701090 4.521089 4.388895 2.968207 19 C 4.012172 5.056667 5.838351 5.518428 5.285733 20 H 4.403436 5.778860 6.442797 6.264733 6.161668 21 H 4.626226 5.328132 6.097044 5.920933 5.266082 22 C 4.733454 5.641433 6.572962 5.833552 5.836521 23 H 5.735425 6.455291 7.414831 6.684666 6.438393 24 H 5.036212 6.256822 7.134695 6.362361 6.657234 25 C 4.409932 4.916371 5.952832 4.876664 5.074598 26 H 4.655661 4.694342 5.773898 4.735146 4.522335 27 H 5.314956 5.794281 6.845864 5.599313 5.948563 28 C 3.202569 3.865478 4.839558 3.649784 4.421902 29 H 3.766775 4.562621 5.467180 4.128604 5.269733 30 H 3.134248 3.154566 4.196033 2.814163 3.583679 11 12 13 14 15 11 H 0.000000 12 H 1.770812 0.000000 13 C 2.181246 2.172919 0.000000 14 H 2.477598 2.541476 1.104308 0.000000 15 H 2.541636 3.087650 1.107089 1.770107 0.000000 16 C 3.493880 2.756021 1.539531 2.180462 2.177650 17 H 4.329414 3.822092 2.184407 2.630322 2.404664 18 H 3.903577 2.775572 2.184584 2.409395 3.070894 19 C 6.385839 5.136111 4.818864 5.462795 5.312474 20 H 7.252977 6.120236 5.629003 6.319464 5.966965 21 H 6.330257 5.121350 4.536669 5.001355 5.054800 22 C 6.922098 5.407494 5.668935 6.235777 6.355480 23 H 7.500700 5.927104 6.144462 6.548650 6.893054 24 H 7.743447 6.270405 6.570339 7.219753 7.180865 25 C 6.093555 4.453700 5.279600 5.835413 6.103235 26 H 5.499737 3.784854 4.668068 5.062209 5.604681 27 H 6.910222 5.218733 6.272575 6.771724 7.137411 28 C 5.399005 3.961152 4.938884 5.702466 5.631400 29 H 6.168103 4.790410 5.941234 6.721542 6.599670 30 H 4.479928 3.025318 4.345918 5.062827 5.105795 16 17 18 19 20 16 C 0.000000 17 H 1.108329 0.000000 18 H 1.108687 1.770795 0.000000 19 C 3.335359 3.405502 3.247590 0.000000 20 H 4.155589 4.020377 4.215663 1.104288 0.000000 21 H 2.998952 2.860322 2.753117 1.103707 1.771966 22 C 4.291909 4.625504 3.904124 1.567109 2.203439 23 H 4.738000 4.977269 4.146168 2.192630 2.749860 24 H 5.207504 5.500115 4.937585 2.182312 2.329014 25 C 4.185173 4.858062 3.724723 2.629879 3.493874 26 H 3.665819 4.411081 2.992938 2.933670 3.964939 27 H 5.242719 5.931923 4.701575 3.558356 4.298006 28 C 4.105215 4.907191 4.006642 3.144848 3.890735 29 H 5.186446 5.986232 5.101617 3.992436 4.578580 30 H 3.817000 4.781045 3.720935 3.805700 4.674411 21 22 23 24 25 21 H 0.000000 22 C 2.215926 0.000000 23 H 2.368949 1.102952 0.000000 24 H 3.030478 1.105817 1.772505 0.000000 25 C 3.200218 1.552493 2.176356 2.174083 0.000000 26 H 3.145447 2.171207 2.449485 3.072566 1.105532 27 H 4.123467 2.174987 2.508380 2.450373 1.102582 28 C 3.918452 2.639960 3.567435 2.950188 1.570630 29 H 4.864496 3.266627 4.171775 3.248768 2.216981 30 H 4.383911 3.463540 4.270602 3.961909 2.199445 26 27 28 29 30 26 H 0.000000 27 H 1.774978 0.000000 28 C 2.180440 2.194046 0.000000 29 H 2.996104 2.345914 1.102846 0.000000 30 H 2.297347 2.792083 1.102889 1.769272 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7407525 0.6617672 0.5932299 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3596522132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000190 0.000097 0.000267 Rot= 1.000000 0.000036 0.000040 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.886675404354E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.09D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.58D-03 Max=3.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.61D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.96D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.39D-06 Max=5.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.79D-07 Max=7.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.17D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.20D-08 Max=3.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=3.36D-08 NDo= 93 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 0.008931915 0.002087125 -0.000431890 2 6 -0.003870540 0.000872415 0.000449064 3 6 -0.001068833 -0.002508549 0.000249091 4 6 0.001007057 -0.002293018 -0.001511094 5 1 0.001441327 0.000635423 0.000488739 6 1 0.000278205 -0.000501720 0.000843413 7 6 -0.004005767 0.001068173 -0.000541389 8 1 -0.000381737 0.000126737 0.000017314 9 1 -0.000284623 0.000065481 -0.000119236 10 6 -0.001553281 0.000582509 0.000611641 11 1 -0.000123229 0.000149180 0.000145091 12 1 -0.000058996 -0.000042329 -0.000020570 13 6 0.000100372 0.000508714 0.000605800 14 1 0.000060479 0.000085226 0.000038918 15 1 0.000033848 0.000085550 0.000041176 16 6 0.000739567 -0.001174920 0.000560824 17 1 0.000138973 -0.000130308 0.000004791 18 1 0.000087847 -0.000119360 0.000027948 19 6 -0.000521170 0.000210077 -0.000949986 20 1 0.000028045 0.000092100 -0.000007244 21 1 -0.000195619 -0.000050025 -0.000086439 22 6 -0.000505481 0.000780406 0.000286146 23 1 -0.000138160 0.000096903 0.000044086 24 1 0.000023083 0.000128943 0.000067815 25 6 0.000012833 -0.000188965 0.000077261 26 1 -0.000018766 -0.000072732 0.000018499 27 1 0.000031235 -0.000010368 -0.000037497 28 6 0.000125951 -0.000553237 -0.000691732 29 1 -0.000147325 -0.000121561 0.000160024 30 1 -0.000167209 0.000192131 -0.000340563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931915 RMS 0.001279490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001061 at pt 19 Maximum DWI gradient std dev = 0.009875217 at pt 24 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.70148 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293289 -0.971463 -0.870508 2 6 0 -1.126381 -0.736162 -0.958495 3 6 0 -0.523618 0.438516 -0.554379 4 6 0 0.868939 0.374912 -0.819745 5 1 0 1.981173 -1.317144 -1.629467 6 1 0 -0.764601 -1.330623 -1.796434 7 6 0 -2.346617 -1.266809 -0.287637 8 1 0 -3.165239 -1.395055 -1.024881 9 1 0 -2.128238 -2.285112 0.099218 10 6 0 -2.806140 -0.358167 0.863382 11 1 0 -3.841407 -0.609412 1.154188 12 1 0 -2.177679 -0.539439 1.756532 13 6 0 -2.709155 1.121091 0.459435 14 1 0 -3.133039 1.762482 1.252077 15 1 0 -3.322080 1.297708 -0.445456 16 6 0 -1.248422 1.521296 0.181493 17 1 0 -1.216365 2.457796 -0.410391 18 1 0 -0.726025 1.742872 1.133769 19 6 0 1.986238 1.330910 -0.601021 20 1 0 2.539982 1.573151 -1.525036 21 1 0 1.622078 2.287266 -0.188042 22 6 0 2.934872 0.606306 0.415887 23 1 0 3.395863 1.357066 1.079277 24 1 0 3.757964 0.136742 -0.154071 25 6 0 2.252269 -0.483434 1.286928 26 1 0 1.559909 0.015462 1.989541 27 1 0 3.022133 -0.986628 1.894791 28 6 0 1.435565 -1.566819 0.493504 29 1 0 1.982686 -2.523419 0.457856 30 1 0 0.483821 -1.764883 1.013944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432676 0.000000 3 C 2.321450 1.380761 0.000000 4 C 1.412578 2.288021 1.419042 0.000000 5 H 1.081063 3.231816 3.242242 2.180772 0.000000 6 H 2.285004 1.089225 2.175000 2.555626 2.750879 7 C 3.698092 1.490171 2.510500 3.649409 4.531314 8 H 4.481265 2.143709 3.249849 4.410154 5.182389 9 H 3.791159 2.126434 3.228024 4.111361 4.562080 10 C 4.493087 2.506732 2.802616 4.108105 5.481998 11 H 5.531328 3.442508 3.876220 5.201218 6.492462 12 H 4.374427 2.918099 3.005433 4.093303 5.419028 13 C 4.708194 2.822249 2.504057 3.872447 5.683984 14 H 5.618915 3.893138 3.438785 4.715254 6.628917 15 H 5.160566 3.036599 2.929414 4.307701 6.030243 16 C 3.712257 2.531913 1.496417 2.607661 4.665469 17 H 4.274330 3.241895 2.139656 2.975647 5.095151 18 H 3.932223 3.268557 2.142932 2.869049 4.932351 19 C 2.419447 3.753528 2.664192 1.486650 2.840759 20 H 2.908214 4.369910 3.408110 2.173843 2.945670 21 H 3.345621 4.157973 2.855887 2.150201 3.898515 22 C 2.615141 4.492763 3.595931 2.418348 2.965244 23 H 3.693850 5.383754 4.344524 3.310023 4.060792 24 H 2.795715 5.026518 4.310830 2.974274 2.729021 25 C 2.410881 4.064612 3.456291 2.662411 3.045312 26 H 3.037267 4.058572 3.315356 2.915258 3.879499 27 H 3.261290 5.041244 4.538922 3.722733 3.689611 28 C 1.495065 3.059715 2.992962 2.411639 2.206134 29 H 2.156011 3.855727 4.009892 3.357531 2.410812 30 H 2.199071 2.746185 2.886093 2.844196 3.070856 6 7 8 9 10 6 H 0.000000 7 C 2.187079 0.000000 8 H 2.522402 1.109107 0.000000 9 H 2.522708 1.110985 1.769512 0.000000 10 C 3.491157 1.536762 2.183948 2.180967 0.000000 11 H 4.323547 2.178401 2.413044 2.618374 1.104296 12 H 3.904655 2.176290 3.073046 2.407594 1.107041 13 C 3.857608 2.528165 2.956720 3.474110 1.536484 14 H 4.946738 3.487948 3.893021 4.326861 2.180619 15 H 3.908192 2.748306 2.758859 3.815564 2.172826 16 C 3.504243 3.033092 3.692510 3.907632 2.534529 17 H 4.059227 3.894255 4.361212 4.856582 3.475562 18 H 4.246640 3.702012 4.522844 4.388753 2.968897 19 C 4.009973 5.061618 5.843651 5.522215 5.288132 20 H 4.407474 5.785790 6.450577 6.270300 6.165675 21 H 4.623016 5.328405 6.097392 5.920644 5.264306 22 C 4.725691 5.647798 6.579712 5.839149 5.838636 23 H 5.727376 6.459818 7.419549 6.688921 6.438437 24 H 5.030318 6.265277 7.143910 6.370000 6.660901 25 C 4.396175 4.923685 5.960277 4.883189 5.077655 26 H 4.642079 4.700075 5.779561 4.740083 4.524402 27 H 5.299323 5.802152 6.853822 5.606823 5.952103 28 C 3.184389 3.873640 4.847927 3.656788 4.426027 29 H 3.748622 4.569211 5.474746 4.133413 5.271206 30 H 3.105699 3.154927 4.196334 2.816063 3.581251 11 12 13 14 15 11 H 0.000000 12 H 1.770793 0.000000 13 C 2.181586 2.173083 0.000000 14 H 2.477347 2.542839 1.104237 0.000000 15 H 2.542768 3.087639 1.107112 1.770132 0.000000 16 C 3.494227 2.755159 1.539856 2.180848 2.177869 17 H 4.329725 3.821401 2.184445 2.630760 2.404386 18 H 3.903750 2.775622 2.184981 2.409999 3.071095 19 C 6.388040 5.137555 4.818227 5.461430 5.310701 20 H 7.256993 6.122749 5.629913 6.319126 5.967003 21 H 6.327874 5.119549 4.531972 4.996045 5.048780 22 C 6.923945 5.408164 5.667622 6.233417 6.353691 23 H 7.500048 5.926194 6.140939 6.543759 6.889056 24 H 7.747175 6.272119 6.570309 7.218462 7.180513 25 C 6.096423 4.455121 5.279676 5.834971 6.103031 26 H 5.501136 3.785733 4.667821 5.061590 5.604211 27 H 6.913680 5.220837 6.272989 6.771767 7.137506 28 C 5.403663 3.963115 4.940114 5.703667 5.632260 29 H 6.169956 4.788671 5.941029 6.720890 6.599812 30 H 4.479105 3.022702 4.339518 5.057735 5.098450 16 17 18 19 20 16 C 0.000000 17 H 1.108326 0.000000 18 H 1.108523 1.770870 0.000000 19 C 3.333407 3.400423 3.245856 0.000000 20 H 4.155350 4.016861 4.214837 1.104136 0.000000 21 H 2.993833 2.852241 2.749025 1.103531 1.772022 22 C 4.288601 4.619905 3.899911 1.568139 2.204066 23 H 4.733114 4.970248 4.140263 2.193428 2.749849 24 H 5.205141 5.495174 4.933999 2.182845 2.329441 25 C 4.182794 4.854189 3.721577 2.631914 3.495635 26 H 3.663782 4.408216 2.990282 2.936523 3.967264 27 H 5.240488 5.928136 4.698725 3.559935 4.298855 28 C 4.103364 4.903803 4.004556 3.146118 3.892769 29 H 5.184222 5.983334 5.098550 3.997134 4.585229 30 H 3.806917 4.769736 3.712469 3.801224 4.670833 21 22 23 24 25 21 H 0.000000 22 C 2.216705 0.000000 23 H 2.370165 1.102832 0.000000 24 H 3.031157 1.105814 1.772415 0.000000 25 C 3.201477 1.553124 2.176779 2.174446 0.000000 26 H 3.147511 2.171636 2.449328 3.072658 1.105406 27 H 4.125134 2.175365 2.509510 2.449744 1.102448 28 C 3.918323 2.641291 3.568613 2.952119 1.571703 29 H 4.867228 3.271636 4.176290 3.256152 2.218462 30 H 4.377249 3.462349 4.269756 3.962379 2.200917 26 27 28 29 30 26 H 0.000000 27 H 1.775179 0.000000 28 C 2.181101 2.194863 0.000000 29 H 2.995115 2.346691 1.102586 0.000000 30 H 2.297691 2.797249 1.102681 1.769522 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7423962 0.6605137 0.5924343 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2987246883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000156 0.000129 0.000264 Rot= 1.000000 0.000028 0.000040 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879243833193E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.55D-03 Max=3.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.51D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.35D-06 Max=5.95D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.86D-07 Max=7.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=2.08D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.23D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=3.10D-08 NDo= 93 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 0.009654889 0.002219992 -0.000454751 2 6 -0.004011588 0.000597036 0.000604129 3 6 -0.001024313 -0.002765114 0.000200099 4 6 0.001050348 -0.002458209 -0.001688686 5 1 0.001554213 0.000697883 0.000536549 6 1 0.000243399 -0.000527842 0.000849301 7 6 -0.004553455 0.001229178 -0.000606596 8 1 -0.000425996 0.000184246 0.000002963 9 1 -0.000375139 0.000064946 -0.000137533 10 6 -0.001810511 0.000717649 0.000683856 11 1 -0.000145743 0.000178736 0.000160684 12 1 -0.000075401 -0.000048854 -0.000022469 13 6 0.000169878 0.000618441 0.000707221 14 1 0.000081343 0.000102690 0.000048446 15 1 0.000040399 0.000106778 0.000051525 16 6 0.000891169 -0.001368233 0.000587397 17 1 0.000162190 -0.000143601 0.000012533 18 1 0.000106501 -0.000148302 0.000030143 19 6 -0.000633736 0.000263299 -0.000992675 20 1 0.000022846 0.000105094 -0.000005254 21 1 -0.000223742 -0.000052325 -0.000094106 22 6 -0.000614108 0.000982949 0.000387210 23 1 -0.000170202 0.000119153 0.000060996 24 1 0.000031579 0.000165078 0.000087386 25 6 0.000037746 -0.000212367 0.000078755 26 1 -0.000023511 -0.000089542 0.000021403 27 1 0.000039865 -0.000007664 -0.000042602 28 6 0.000325624 -0.000606864 -0.000846845 29 1 -0.000151697 -0.000134510 0.000173841 30 1 -0.000172847 0.000210279 -0.000392921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654889 RMS 0.001391204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000886 at pt 19 Maximum DWI gradient std dev = 0.007819952 at pt 24 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.87684 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310112 -0.967542 -0.871249 2 6 0 -1.133313 -0.735234 -0.957178 3 6 0 -0.525402 0.433499 -0.554112 4 6 0 0.870790 0.370625 -0.822745 5 1 0 2.014653 -1.303172 -1.619692 6 1 0 -0.759194 -1.342689 -1.780826 7 6 0 -2.354777 -1.264572 -0.288715 8 1 0 -3.174263 -1.390657 -1.025041 9 1 0 -2.136818 -2.283858 0.096246 10 6 0 -2.809425 -0.356824 0.864590 11 1 0 -3.844633 -0.605493 1.157568 12 1 0 -2.179360 -0.540492 1.756106 13 6 0 -2.708789 1.122240 0.460717 14 1 0 -3.131150 1.764753 1.253172 15 1 0 -3.321203 1.300109 -0.444304 16 6 0 -1.246766 1.518799 0.182508 17 1 0 -1.212833 2.454784 -0.410074 18 1 0 -0.723680 1.739588 1.134421 19 6 0 1.985057 1.331402 -0.602729 20 1 0 2.540422 1.575408 -1.525128 21 1 0 1.617251 2.286259 -0.189971 22 6 0 2.933725 0.608163 0.416649 23 1 0 3.392067 1.359760 1.080731 24 1 0 3.758700 0.140466 -0.152110 25 6 0 2.252372 -0.483802 1.287060 26 1 0 1.559370 0.013461 1.990003 27 1 0 3.023037 -0.986745 1.893880 28 6 0 1.436307 -1.567891 0.491964 29 1 0 1.979798 -2.526413 0.461435 30 1 0 0.480081 -1.760601 1.005814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455947 0.000000 3 C 2.330795 1.377663 0.000000 4 C 1.409272 2.292908 1.423190 0.000000 5 H 1.081292 3.266675 3.256282 2.178335 0.000000 6 H 2.291308 1.089661 2.171251 2.551512 2.778805 7 C 3.722766 1.489636 2.510078 3.655590 4.567812 8 H 4.506916 2.144682 3.250504 4.416502 5.223611 9 H 3.814454 2.124843 3.225469 4.115401 4.597923 10 C 4.511840 2.504273 2.802514 4.113425 5.508081 11 H 5.551448 3.440965 3.876422 5.206694 6.521592 12 H 4.388825 2.914456 3.003555 4.096831 5.437595 13 C 4.721535 2.818291 2.504280 3.876285 5.702774 14 H 5.630578 3.889337 3.439249 4.718956 6.644155 15 H 5.174322 3.031918 2.929091 4.310448 6.052270 16 C 3.718861 2.528324 1.496947 2.610150 4.674217 17 H 4.276710 3.237571 2.139837 2.975820 5.099223 18 H 3.935426 3.266088 2.143904 2.871740 4.933761 19 C 2.410975 3.757772 2.666646 1.487646 2.824194 20 H 2.899624 4.376981 3.412640 2.175435 2.927730 21 H 3.338517 4.157359 2.855920 2.151107 3.884076 22 C 2.603392 4.498101 3.597005 2.418310 2.940167 23 H 3.682540 5.387127 4.344794 3.310354 4.034942 24 H 2.782162 5.034558 4.312888 2.973676 2.698071 25 C 2.404195 4.069728 3.456499 2.662722 3.029370 26 H 3.035006 4.061646 3.315906 2.917749 3.869199 27 H 3.252756 5.046488 4.538852 3.722186 3.669080 28 C 1.494890 3.065335 2.991344 2.409587 2.205369 29 H 2.157453 3.861637 4.008546 3.357356 2.414254 30 H 2.200286 2.740028 2.873750 2.835208 3.075294 6 7 8 9 10 6 H 0.000000 7 C 2.185951 0.000000 8 H 2.531021 1.108887 0.000000 9 H 2.511383 1.111146 1.769572 0.000000 10 C 3.489069 1.536497 2.184633 2.180875 0.000000 11 H 4.324067 2.178484 2.414469 2.619150 1.104232 12 H 3.894905 2.176317 3.073661 2.407545 1.107031 13 C 3.860221 2.526627 2.956145 3.472967 1.536513 14 H 4.948486 3.486686 3.892136 4.326480 2.180732 15 H 3.915937 2.745136 2.756641 3.813107 2.172682 16 C 3.504357 3.032638 3.693014 3.906384 2.534778 17 H 4.062702 3.892605 4.360368 4.854363 3.475488 18 H 4.242682 3.702805 4.524054 4.388950 2.969526 19 C 4.008689 5.066739 5.848635 5.527072 5.290575 20 H 4.412272 5.792856 6.457960 6.276891 6.169695 21 H 4.620343 5.328710 6.097184 5.921226 5.262456 22 C 4.719361 5.654461 6.586445 5.846097 5.840858 23 H 5.720551 6.464419 7.423998 6.694305 6.438313 24 H 5.026314 6.274344 7.153483 6.379354 6.664926 25 C 4.383964 4.931378 5.967961 4.891137 5.080983 26 H 4.629691 4.706004 5.785268 4.746135 4.526593 27 H 5.285398 5.810490 6.862199 5.615879 5.955993 28 C 3.168046 3.882497 4.856961 3.665573 4.430776 29 H 3.732428 4.576408 5.483055 4.139894 5.273169 30 H 3.078281 3.155673 4.197077 2.819445 3.579299 11 12 13 14 15 11 H 0.000000 12 H 1.770764 0.000000 13 C 2.181927 2.173248 0.000000 14 H 2.477149 2.544209 1.104172 0.000000 15 H 2.543874 3.087624 1.107137 1.770152 0.000000 16 C 3.494606 2.754382 1.540185 2.181219 2.178074 17 H 4.330032 3.820758 2.184453 2.631058 2.404095 18 H 3.903881 2.775655 2.185326 2.410528 3.071260 19 C 6.390266 5.139111 4.817349 5.459645 5.308717 20 H 7.261000 6.125347 5.630556 6.318349 5.966793 21 H 6.325367 5.117811 4.526914 4.990184 5.042371 22 C 6.925898 5.408992 5.666055 6.230584 6.351705 23 H 7.499196 5.925191 6.136878 6.538050 6.884568 24 H 7.751283 6.274197 6.570224 7.216866 7.180193 25 C 6.099594 4.456845 5.279710 5.834334 6.102844 26 H 5.502664 3.786777 4.667472 5.060724 5.603687 27 H 6.917543 5.223319 6.273405 6.771652 7.137660 28 C 5.409026 3.965685 4.941619 5.705052 5.633465 29 H 6.172401 4.787343 5.941003 6.720323 6.600246 30 H 4.478890 3.020635 4.333220 5.052751 5.091223 16 17 18 19 20 16 C 0.000000 17 H 1.108320 0.000000 18 H 1.108379 1.770943 0.000000 19 C 3.331125 3.394937 3.243695 0.000000 20 H 4.154759 4.012925 4.213611 1.103989 0.000000 21 H 2.988365 2.843628 2.744598 1.103359 1.772061 22 C 4.284925 4.613829 3.895116 1.569133 2.204711 23 H 4.727670 4.962527 4.133585 2.194201 2.749965 24 H 5.202544 5.489877 4.929917 2.183391 2.329901 25 C 4.180241 4.850072 3.718017 2.633956 3.497388 26 H 3.661623 4.405172 2.987282 2.939462 3.969671 27 H 5.238107 5.924097 4.695483 3.561498 4.299670 28 C 4.101500 4.900360 4.002213 3.147281 3.894620 29 H 5.181916 5.980363 5.095141 4.001901 4.591913 30 H 3.796617 4.758168 3.703634 3.796425 4.666865 21 22 23 24 25 21 H 0.000000 22 C 2.217453 0.000000 23 H 2.371298 1.102715 0.000000 24 H 3.031776 1.105808 1.772285 0.000000 25 C 3.202848 1.553784 2.177199 2.174843 0.000000 26 H 3.149801 2.172087 2.449096 3.072756 1.105284 27 H 4.126891 2.175757 2.510673 2.449057 1.102319 28 C 3.918194 2.642564 3.569703 2.954119 1.572700 29 H 4.870070 3.276820 4.180953 3.263920 2.219957 30 H 4.370370 3.461001 4.268715 3.962851 2.202347 26 27 28 29 30 26 H 0.000000 27 H 1.775380 0.000000 28 C 2.181728 2.195634 0.000000 29 H 2.994034 2.347514 1.102306 0.000000 30 H 2.297997 2.802524 1.102518 1.769737 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7439600 0.6592424 0.5916167 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2328258527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000122 0.000161 0.000259 Rot= 1.000000 0.000018 0.000040 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871363739151E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.52D-03 Max=3.15D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.42D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.30D-06 Max=6.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.02D-07 Max=8.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.39D-07 Max=2.18D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.15D-08 Max=2.61D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.72D-08 NDo= 93 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 0.009929795 0.002241816 -0.000465248 2 6 -0.003957564 0.000232412 0.000751509 3 6 -0.000916029 -0.002936228 0.000129761 4 6 0.001049155 -0.002519870 -0.001801735 5 1 0.001585711 0.000727330 0.000559016 6 1 0.000190581 -0.000530150 0.000818452 7 6 -0.004940529 0.001360743 -0.000654206 8 1 -0.000452880 0.000246010 -0.000015720 9 1 -0.000464129 0.000061168 -0.000153300 10 6 -0.002013079 0.000844618 0.000724433 11 1 -0.000164553 0.000204720 0.000168002 12 1 -0.000092033 -0.000053786 -0.000023342 13 6 0.000255396 0.000720370 0.000787502 14 1 0.000103785 0.000117964 0.000057647 15 1 0.000046539 0.000127735 0.000061529 16 6 0.001033820 -0.001533861 0.000582292 17 1 0.000182776 -0.000152871 0.000020305 18 1 0.000123875 -0.000175607 0.000030560 19 6 -0.000741087 0.000315464 -0.000977860 20 1 0.000014953 0.000114771 -0.000001566 21 1 -0.000245427 -0.000051881 -0.000097523 22 6 -0.000715458 0.001185479 0.000499367 23 1 -0.000201188 0.000140739 0.000079410 24 1 0.000040255 0.000201838 0.000107370 25 6 0.000072048 -0.000222249 0.000075532 26 1 -0.000027673 -0.000105096 0.000023879 27 1 0.000048736 -0.000003226 -0.000046395 28 6 0.000561760 -0.000633847 -0.000986417 29 1 -0.000143078 -0.000139709 0.000176342 30 1 -0.000164481 0.000215207 -0.000429595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009929795 RMS 0.001446959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000727 at pt 33 Maximum DWI gradient std dev = 0.006585735 at pt 71 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.05219 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326722 -0.963752 -0.871989 2 6 0 -1.139874 -0.735009 -0.955680 3 6 0 -0.526924 0.428370 -0.553974 4 6 0 0.872567 0.366395 -0.825824 5 1 0 2.047391 -1.289174 -1.609860 6 1 0 -0.755180 -1.354192 -1.766106 7 6 0 -2.363298 -1.262182 -0.289840 8 1 0 -3.183493 -1.385105 -1.025605 9 1 0 -2.146941 -2.282733 0.093042 10 6 0 -2.812937 -0.355304 0.865816 11 1 0 -3.848135 -0.601175 1.160948 12 1 0 -2.181336 -0.541607 1.755683 13 6 0 -2.708275 1.123531 0.462090 14 1 0 -3.128843 1.767263 1.254427 15 1 0 -3.320226 1.302875 -0.442984 16 6 0 -1.244911 1.516096 0.183471 17 1 0 -1.208982 2.451677 -0.409615 18 1 0 -0.721043 1.735845 1.135050 19 6 0 1.983725 1.331971 -0.604336 20 1 0 2.540676 1.577784 -1.525129 21 1 0 1.612140 2.285306 -0.191893 22 6 0 2.932437 0.610320 0.417591 23 1 0 3.387746 1.362830 1.082539 24 1 0 3.759600 0.144843 -0.149795 25 6 0 2.252537 -0.484168 1.287179 26 1 0 1.558764 0.011209 1.990507 27 1 0 3.024103 -0.986757 1.892923 28 6 0 1.437453 -1.568967 0.490235 29 1 0 1.977268 -2.529379 0.464886 30 1 0 0.476693 -1.756437 0.997266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478594 0.000000 3 C 2.339902 1.374964 0.000000 4 C 1.406299 2.297798 1.426997 0.000000 5 H 1.081535 3.300562 3.269855 2.176197 0.000000 6 H 2.299175 1.090031 2.167693 2.548354 2.807676 7 C 3.747560 1.489302 2.509980 3.662017 4.604059 8 H 4.532459 2.145668 3.250921 4.422589 5.264286 9 H 3.838923 2.123547 3.223843 4.120634 4.634593 10 C 4.530669 2.502232 2.802821 4.118912 5.533885 11 H 5.571664 3.439870 3.877030 5.212340 6.550416 12 H 4.403332 2.910934 3.002073 4.100606 5.455994 13 C 4.734736 2.814982 2.504781 3.880002 5.721057 14 H 5.641998 3.886121 3.439902 4.722410 6.658780 15 H 5.188041 3.028161 2.929098 4.313128 6.073848 16 C 3.725176 2.525108 1.497491 2.612318 4.682396 17 H 4.278871 3.233872 2.140050 2.975648 5.102796 18 H 3.938194 3.263693 2.144755 2.874024 4.934521 19 C 2.402839 3.762010 2.668780 1.488645 2.808119 20 H 2.891311 4.384032 3.416792 2.176942 2.910319 21 H 3.331722 4.156833 2.855681 2.151989 3.870010 22 C 2.592111 4.503277 3.597808 2.418397 2.915809 23 H 3.671645 5.390233 4.344655 3.310718 4.009823 24 H 2.769376 5.042662 4.314863 2.973392 2.668306 25 C 2.397737 4.074530 3.456584 2.663186 3.013795 26 H 3.032866 4.064420 3.316398 2.920401 3.859067 27 H 3.244437 5.051399 4.538688 3.721789 3.648961 28 C 1.494725 3.070631 2.989734 2.407641 2.204702 29 H 2.159082 3.867085 4.007160 3.357351 2.418181 30 H 2.201139 2.733241 2.861289 2.826091 3.079373 6 7 8 9 10 6 H 0.000000 7 C 2.184919 0.000000 8 H 2.538898 1.108684 0.000000 9 H 2.501124 1.111275 1.769618 0.000000 10 C 3.486998 1.536276 2.185240 2.180760 0.000000 11 H 4.324471 2.178637 2.416052 2.619566 1.104169 12 H 3.885513 2.176350 3.074308 2.407712 1.107020 13 C 3.862454 2.525081 2.955050 3.471876 1.536522 14 H 4.949886 3.485449 3.890881 4.326131 2.180849 15 H 3.923024 2.742021 2.753793 3.810578 2.172523 16 C 3.504175 3.032102 3.692822 3.905501 2.535042 17 H 4.065789 3.890956 4.358788 4.852532 3.475419 18 H 4.238655 3.703441 4.524646 4.389525 2.970086 19 C 4.008339 5.071996 5.853214 5.533066 5.293034 20 H 4.417830 5.800026 6.464855 6.284570 6.173704 21 H 4.618257 5.329013 6.096318 5.922741 5.260502 22 C 4.714484 5.661407 6.593113 5.854500 5.843172 23 H 5.714964 6.469050 7.428095 6.700894 6.437967 24 H 5.024222 6.284045 7.163403 6.390565 6.669323 25 C 4.373312 4.939456 5.975876 4.900633 5.084603 26 H 4.618528 4.712120 5.790995 4.753398 4.528911 27 H 5.273186 5.819313 6.871008 5.626617 5.960262 28 C 3.153545 3.892087 4.866696 3.676289 4.436199 29 H 3.718153 4.584312 5.492211 4.148277 5.275739 30 H 3.052137 3.156973 4.198435 2.824546 3.578005 11 12 13 14 15 11 H 0.000000 12 H 1.770728 0.000000 13 C 2.182267 2.173414 0.000000 14 H 2.477018 2.545566 1.104113 0.000000 15 H 2.544934 3.087608 1.107162 1.770166 0.000000 16 C 3.495007 2.753703 1.540510 2.181566 2.178266 17 H 4.330323 3.820175 2.184427 2.631221 2.403791 18 H 3.903977 2.775685 2.185611 2.410962 3.071385 19 C 6.392485 5.140789 4.816179 5.457364 5.306484 20 H 7.264969 6.128045 5.630886 6.317062 5.966304 21 H 6.322702 5.116146 4.521439 4.983687 5.035520 22 C 6.927948 5.410000 5.664186 6.227192 6.349490 23 H 7.498096 5.924076 6.132185 6.531389 6.879513 24 H 7.755787 6.276685 6.570057 7.214897 7.179898 25 C 6.103100 4.458926 5.279690 5.833461 6.102678 26 H 5.504338 3.788020 4.667005 5.059565 5.603108 27 H 6.921859 5.226240 6.273816 6.771340 7.137884 28 C 5.415157 3.968937 4.943420 5.706617 5.635059 29 H 6.175581 4.786583 5.941218 6.719887 6.601049 30 H 4.479460 3.019292 4.327199 5.048017 5.084319 16 17 18 19 20 16 C 0.000000 17 H 1.108311 0.000000 18 H 1.108255 1.771014 0.000000 19 C 3.328458 3.388958 3.241041 0.000000 20 H 4.153768 4.008490 4.211929 1.103847 0.000000 21 H 2.982503 2.834399 2.739787 1.103192 1.772084 22 C 4.280827 4.607193 3.889662 1.570087 2.205364 23 H 4.721580 4.953991 4.126021 2.194943 2.750212 24 H 5.199667 5.484141 4.925270 2.183945 2.330374 25 C 4.177484 4.845659 3.713998 2.635992 3.499107 26 H 3.659324 4.401919 2.983906 2.942484 3.972154 27 H 5.235550 5.919757 4.691808 3.563032 4.300426 28 C 4.099610 4.896829 3.999585 3.148324 3.896260 29 H 5.179527 5.977279 5.091379 4.006658 4.598520 30 H 3.786245 4.746476 3.694535 3.791377 4.662567 21 22 23 24 25 21 H 0.000000 22 C 2.218160 0.000000 23 H 2.372322 1.102602 0.000000 24 H 3.032315 1.105800 1.772121 0.000000 25 C 3.204333 1.554461 2.177608 2.175268 0.000000 26 H 3.152338 2.172550 2.448767 3.072854 1.105165 27 H 4.128740 2.176158 2.511875 2.448300 1.102196 28 C 3.918066 2.643775 3.570700 2.956206 1.573618 29 H 4.872974 3.282118 4.185718 3.272004 2.221448 30 H 4.363373 3.459514 4.267473 3.963344 2.203711 26 27 28 29 30 26 H 0.000000 27 H 1.775579 0.000000 28 C 2.182313 2.196352 0.000000 29 H 2.992868 2.348369 1.102014 0.000000 30 H 2.298255 2.807830 1.102400 1.769914 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7454385 0.6579596 0.5907823 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1624352568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000087 0.000193 0.000251 Rot= 1.000000 0.000008 0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.863309173344E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.09D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.34D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.32D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.24D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.18D-07 Max=8.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.39D-07 Max=2.09D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.04D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.38D-08 NDo= 93 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 0.009846734 0.002176904 -0.000472732 2 6 -0.003773161 -0.000169550 0.000887946 3 6 -0.000772845 -0.003048390 0.000050478 4 6 0.001019711 -0.002507582 -0.001859258 5 1 0.001552420 0.000727487 0.000557106 6 1 0.000132117 -0.000519336 0.000765347 7 6 -0.005185580 0.001468741 -0.000689976 8 1 -0.000464727 0.000308445 -0.000036978 9 1 -0.000547105 0.000055925 -0.000167256 10 6 -0.002162768 0.000961554 0.000735074 11 1 -0.000179706 0.000227085 0.000167721 12 1 -0.000108442 -0.000057269 -0.000023424 13 6 0.000354314 0.000814308 0.000847527 14 1 0.000127159 0.000130873 0.000066429 15 1 0.000052439 0.000148199 0.000070973 16 6 0.001168011 -0.001674835 0.000553976 17 1 0.000201406 -0.000159434 0.000027174 18 1 0.000140027 -0.000200523 0.000029495 19 6 -0.000843475 0.000365597 -0.000919025 20 1 0.000005574 0.000121742 0.000003697 21 1 -0.000262016 -0.000049443 -0.000097574 22 6 -0.000810183 0.001385304 0.000620283 23 1 -0.000231033 0.000161596 0.000098613 24 1 0.000048448 0.000238439 0.000127258 25 6 0.000114275 -0.000217865 0.000068550 26 1 -0.000031138 -0.000119168 0.000026043 27 1 0.000057675 0.000002708 -0.000049130 28 6 0.000818168 -0.000640813 -0.001106360 29 1 -0.000122160 -0.000137913 0.000168249 30 1 -0.000144138 0.000207214 -0.000450229 ------------------------------------------------------------------- Cartesian Forces: Max 0.009846734 RMS 0.001460663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000582 at pt 33 Maximum DWI gradient std dev = 0.005814457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.22754 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343008 -0.960126 -0.872749 2 6 0 -1.146062 -0.735492 -0.953983 3 6 0 -0.528185 0.423085 -0.553965 4 6 0 0.874278 0.362219 -0.828971 5 1 0 2.079048 -1.275333 -1.600170 6 1 0 -0.752437 -1.365271 -1.752274 7 6 0 -2.372160 -1.259619 -0.291023 8 1 0 -3.192888 -1.378304 -1.026623 9 1 0 -2.158671 -2.281733 0.089570 10 6 0 -2.816673 -0.353590 0.867041 11 1 0 -3.851924 -0.596428 1.164266 12 1 0 -2.183639 -0.542785 1.755264 13 6 0 -2.707585 1.124977 0.463554 14 1 0 -3.126058 1.770020 1.255862 15 1 0 -3.319130 1.306055 -0.441481 16 6 0 -1.242829 1.513165 0.184375 17 1 0 -1.204760 2.448446 -0.409031 18 1 0 -0.718081 1.731615 1.135646 19 6 0 1.982219 1.332624 -0.605822 20 1 0 2.540732 1.580287 -1.525012 21 1 0 1.606715 2.284416 -0.193797 22 6 0 2.930989 0.612818 0.418746 23 1 0 3.382829 1.366329 1.084748 24 1 0 3.760672 0.149959 -0.147083 25 6 0 2.252779 -0.484516 1.287286 26 1 0 1.558089 0.008687 1.991059 27 1 0 3.025354 -0.986638 1.891919 28 6 0 1.439047 -1.570047 0.488313 29 1 0 1.975257 -2.532256 0.468096 30 1 0 0.473793 -1.752533 0.988410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.500505 0.000000 3 C 2.348671 1.372620 0.000000 4 C 1.403646 2.302688 1.430467 0.000000 5 H 1.081782 3.333214 3.282808 2.174349 0.000000 6 H 2.308375 1.090335 2.164359 2.546157 2.836994 7 C 3.772343 1.489141 2.510154 3.668666 4.639759 8 H 4.557729 2.146621 3.251007 4.428355 5.304042 9 H 3.864512 2.122555 3.223144 4.127103 4.671864 10 C 4.549473 2.500585 2.803509 4.124556 5.559211 11 H 5.591871 3.439187 3.878010 5.218140 6.578711 12 H 4.417903 2.907529 3.000995 4.104651 5.474127 13 C 4.747701 2.812315 2.505550 3.883576 5.738667 14 H 5.653072 3.883476 3.440734 4.725581 6.672647 15 H 5.201644 3.025359 2.929448 4.315744 6.094789 16 C 3.731117 2.522237 1.498044 2.614132 4.689903 17 H 4.280715 3.230771 2.140292 2.975078 5.105755 18 H 3.940458 3.261340 2.145483 2.875861 4.934608 19 C 2.395108 3.766227 2.670596 1.489636 2.792766 20 H 2.883347 4.391054 3.420571 2.178355 2.893677 21 H 3.325293 4.156382 2.855184 2.152847 3.856527 22 C 2.581433 4.508289 3.598340 2.418607 2.892566 23 H 3.661292 5.393045 4.344090 3.311100 3.985851 24 H 2.757531 5.050856 4.316763 2.973431 2.640223 25 C 2.391577 4.079018 3.456545 2.663788 2.998829 26 H 3.030883 4.066879 3.316837 2.923209 3.849289 27 H 3.236415 5.055981 4.538426 3.721530 3.629535 28 C 1.494563 3.075628 2.988130 2.405796 2.204136 29 H 2.160833 3.872119 4.005730 3.357458 2.422469 30 H 2.201671 2.726021 2.848893 2.816991 3.083068 6 7 8 9 10 6 H 0.000000 7 C 2.184014 0.000000 8 H 2.546082 1.108507 0.000000 9 H 2.491943 1.111370 1.769654 0.000000 10 C 3.485022 1.536097 2.185759 2.180634 0.000000 11 H 4.324828 2.178850 2.417779 2.619605 1.104109 12 H 3.876551 2.176392 3.074992 2.408132 1.107008 13 C 3.864432 2.523529 2.953399 3.470856 1.536510 14 H 4.951061 3.484240 3.889235 4.325826 2.180967 15 H 3.929641 2.738992 2.750293 3.808005 2.172352 16 C 3.503782 3.031456 3.691861 3.904997 2.535310 17 H 4.068579 3.889280 4.356385 4.851097 3.475347 18 H 4.234615 3.703896 4.524563 4.390505 2.970575 19 C 4.008908 5.077346 5.857298 5.540227 5.295471 20 H 4.424130 5.807263 6.471171 6.293366 6.177669 21 H 4.616781 5.329267 6.094695 5.925212 5.258405 22 C 4.711029 5.668614 6.599661 5.864420 5.845557 23 H 5.710583 6.473658 7.431753 6.708722 6.437340 24 H 5.024014 6.294382 7.173644 6.403729 6.674090 25 C 4.364170 4.947919 5.984005 4.911761 5.088526 26 H 4.608560 4.718405 5.796716 4.761930 4.531358 27 H 5.262624 5.828628 6.880248 5.639135 5.964932 28 C 3.140822 3.902438 4.877152 3.689046 4.442337 29 H 3.705700 4.593027 5.502319 4.158774 5.279047 30 H 3.027368 3.159012 4.200589 2.831577 3.577561 11 12 13 14 15 11 H 0.000000 12 H 1.770686 0.000000 13 C 2.182601 2.173583 0.000000 14 H 2.476964 2.546884 1.104061 0.000000 15 H 2.545925 3.087594 1.107188 1.770172 0.000000 16 C 3.495418 2.753134 1.540824 2.181882 2.178443 17 H 4.330589 3.819665 2.184367 2.631258 2.403471 18 H 3.904046 2.775730 2.185827 2.411281 3.071463 19 C 6.394660 5.142593 4.814659 5.454510 5.303963 20 H 7.268862 6.130851 5.630856 6.315201 5.965504 21 H 6.319837 5.114556 4.515483 4.976470 5.028170 22 C 6.930078 5.411203 5.661964 6.223158 6.347012 23 H 7.496692 5.922827 6.126767 6.523638 6.873810 24 H 7.760692 6.279622 6.569770 7.212482 7.179612 25 C 6.106967 4.461412 5.279603 5.832307 6.102536 26 H 5.506177 3.789491 4.666406 5.058066 5.602470 27 H 6.926665 5.229655 6.274212 6.770790 7.138184 28 C 5.422104 3.972944 4.945536 5.708359 5.637085 29 H 6.179653 4.786566 5.941749 6.719640 6.602310 30 H 4.480997 3.018858 4.321655 5.043693 5.077974 16 17 18 19 20 16 C 0.000000 17 H 1.108301 0.000000 18 H 1.108151 1.771082 0.000000 19 C 3.325349 3.382399 3.237828 0.000000 20 H 4.152330 4.003477 4.209735 1.103714 0.000000 21 H 2.976196 2.824468 2.734536 1.103031 1.772095 22 C 4.276250 4.599909 3.883474 1.570994 2.206013 23 H 4.714759 4.944525 4.117462 2.195648 2.750591 24 H 5.196462 5.477880 4.919986 2.184498 2.330832 25 C 4.174496 4.840902 3.709480 2.638002 3.500764 26 H 3.656871 4.398430 2.980128 2.945587 3.974704 27 H 5.232792 5.915069 4.687660 3.564522 4.301091 28 C 4.097687 4.893182 3.996651 3.149233 3.897665 29 H 5.177066 5.974048 5.087268 4.011315 4.604916 30 H 3.775984 4.734829 3.685313 3.786175 4.658027 21 22 23 24 25 21 H 0.000000 22 C 2.218818 0.000000 23 H 2.373213 1.102496 0.000000 24 H 3.032758 1.105791 1.771928 0.000000 25 C 3.205930 1.555144 2.177995 2.175710 0.000000 26 H 3.155139 2.173016 2.448320 3.072943 1.105052 27 H 4.130684 2.176558 2.513120 2.447463 1.102080 28 C 3.917943 2.644926 3.571601 2.958393 1.574451 29 H 4.875886 3.287453 4.190524 3.280309 2.222910 30 H 4.356385 3.457921 4.266038 3.963886 2.204991 26 27 28 29 30 26 H 0.000000 27 H 1.775773 0.000000 28 C 2.182846 2.197009 0.000000 29 H 2.991627 2.349236 1.101715 0.000000 30 H 2.298456 2.813074 1.102321 1.770053 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7468241 0.6566736 0.5899372 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0882005962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000053 0.000224 0.000241 Rot= 1.000000 -0.000003 0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.855279732584E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.45D-03 Max=3.03D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.27D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.16D-06 Max=5.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.25D-07 Max=9.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.35D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.93D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.16D-08 NDo= 93 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 0.009492328 0.002046394 -0.000484690 2 6 -0.003510311 -0.000570066 0.001010024 3 6 -0.000617113 -0.003119569 -0.000026321 4 6 0.000973710 -0.002446456 -0.001869505 5 1 0.001471455 0.000703367 0.000533439 6 1 0.000076429 -0.000502807 0.000702160 7 6 -0.005309770 0.001557186 -0.000719018 8 1 -0.000464031 0.000368122 -0.000059060 9 1 -0.000620493 0.000050829 -0.000179798 10 6 -0.002263127 0.001066970 0.000718359 11 1 -0.000191335 0.000245921 0.000160869 12 1 -0.000124153 -0.000059491 -0.000023045 13 6 0.000463267 0.000900092 0.000888955 14 1 0.000150739 0.000141288 0.000074678 15 1 0.000058281 0.000167902 0.000079665 16 6 0.001293414 -0.001791988 0.000510395 17 1 0.000218412 -0.000164153 0.000032584 18 1 0.000154816 -0.000222353 0.000027275 19 6 -0.000941090 0.000412249 -0.000829369 20 1 -0.000004416 0.000126512 0.000010220 21 1 -0.000274742 -0.000045703 -0.000095209 22 6 -0.000899385 0.001579008 0.000746123 23 1 -0.000259541 0.000181495 0.000117805 24 1 0.000055504 0.000274023 0.000146548 25 6 0.000161912 -0.000199614 0.000058739 26 1 -0.000033877 -0.000131582 0.000027928 27 1 0.000066488 0.000009894 -0.000051007 28 6 0.001081456 -0.000634605 -0.001204177 29 1 -0.000090349 -0.000130351 0.000151200 30 1 -0.000114480 0.000187484 -0.000455770 ------------------------------------------------------------------- Cartesian Forces: Max 0.009492328 RMS 0.001444519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 33 Maximum DWI gradient std dev = 0.005205876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 1.40288 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358844 -0.956705 -0.873557 2 6 0 -1.151874 -0.736677 -0.952076 3 6 0 -0.529193 0.417608 -0.554077 4 6 0 0.875928 0.358095 -0.832166 5 1 0 2.109291 -1.261845 -1.590839 6 1 0 -0.750817 -1.376070 -1.739278 7 6 0 -2.381332 -1.256866 -0.292277 8 1 0 -3.202387 -1.370198 -1.028133 9 1 0 -2.172019 -2.280841 0.085797 10 6 0 -2.820621 -0.351670 0.868243 11 1 0 -3.856000 -0.591235 1.167457 12 1 0 -2.186297 -0.544022 1.754850 13 6 0 -2.706686 1.126595 0.465106 14 1 0 -3.122740 1.773027 1.257493 15 1 0 -3.317895 1.309696 -0.439781 16 6 0 -1.240496 1.509993 0.185213 17 1 0 -1.200116 2.445068 -0.408342 18 1 0 -0.714765 1.726885 1.136202 19 6 0 1.980520 1.333367 -0.607165 20 1 0 2.540583 1.582920 -1.524751 21 1 0 1.600944 2.283597 -0.195674 22 6 0 2.929362 0.615693 0.420141 23 1 0 3.377250 1.370308 1.087399 24 1 0 3.761911 0.155885 -0.143939 25 6 0 2.253109 -0.484830 1.287376 26 1 0 1.557345 0.005880 1.991664 27 1 0 3.026810 -0.986360 1.890865 28 6 0 1.441127 -1.571133 0.486198 29 1 0 1.973942 -2.534978 0.470952 30 1 0 0.471519 -1.749051 0.979372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.521563 0.000000 3 C 2.357008 1.370587 0.000000 4 C 1.401292 2.307571 1.433611 0.000000 5 H 1.082023 3.364374 3.295001 2.172780 0.000000 6 H 2.318622 1.090576 2.161273 2.544893 2.866234 7 C 3.796959 1.489126 2.510542 3.675502 4.674610 8 H 4.582543 2.147496 3.250684 4.433740 5.342499 9 H 3.891104 2.121867 3.223344 4.134806 4.709467 10 C 4.568135 2.499302 2.804536 4.130330 5.583863 11 H 5.611942 3.438876 3.879315 5.224065 6.606254 12 H 4.432477 2.904238 3.000312 4.108977 5.491901 13 C 4.760325 2.810272 2.506566 3.886983 5.755449 14 H 5.663691 3.881382 3.441719 4.728430 6.685625 15 H 5.215038 3.023530 2.930144 4.318294 6.114908 16 C 3.736597 2.519684 1.498601 2.615565 4.696649 17 H 4.282144 3.228231 2.140554 2.974062 5.108001 18 H 3.942161 3.259004 2.146086 2.877214 4.934019 19 C 2.387860 3.770403 2.672095 1.490605 2.778367 20 H 2.875805 4.398036 3.423986 2.179667 2.878032 21 H 3.319291 4.155984 2.854444 2.153678 3.843834 22 C 2.571501 4.513133 3.598602 2.418929 2.870837 23 H 3.651616 5.395536 4.343084 3.311482 3.963447 24 H 2.746803 5.059153 4.318597 2.973792 2.614313 25 C 2.385793 4.083195 3.456377 2.664508 2.984720 26 H 3.029102 4.069012 3.317221 2.926157 3.840064 27 H 3.228780 5.060243 4.538064 3.721391 3.611093 28 C 1.494398 3.080357 2.986540 2.404049 2.203674 29 H 2.162637 3.876805 4.004264 3.357621 2.426967 30 H 2.201932 2.718601 2.836776 2.808074 3.086365 6 7 8 9 10 6 H 0.000000 7 C 2.183254 0.000000 8 H 2.552637 1.108359 0.000000 9 H 2.483813 1.111431 1.769680 0.000000 10 C 3.483195 1.535956 2.186181 2.180507 0.000000 11 H 4.325186 2.179113 2.419629 2.619265 1.104051 12 H 3.868054 2.176445 3.075711 2.408835 1.106995 13 C 3.866273 2.521977 2.951179 3.469924 1.536479 14 H 4.952117 3.483062 3.887196 4.325574 2.181084 15 H 3.935977 2.736082 2.746148 3.805420 2.172174 16 C 3.503256 3.030678 3.690084 3.904874 2.535569 17 H 4.071161 3.887551 4.353100 4.850050 3.475262 18 H 4.230604 3.704155 4.523774 4.391903 2.970997 19 C 4.010353 5.082736 5.860802 5.548539 5.297842 20 H 4.431135 5.814518 6.476823 6.303264 6.181550 21 H 4.615913 5.329421 6.092224 5.928623 5.256119 22 C 4.708920 5.676044 6.606028 5.875865 5.847981 23 H 5.707332 6.478180 7.434882 6.717775 6.436369 24 H 5.025605 6.305339 7.184161 6.418874 6.679210 25 C 4.356434 4.956751 5.992320 4.924552 5.092753 26 H 4.599709 4.724837 5.802397 4.771748 4.533928 27 H 5.253597 5.838432 6.889904 5.653476 5.970012 28 C 3.129762 3.913564 4.888333 3.703895 4.449219 29 H 3.694929 4.602662 5.513470 4.171561 5.283229 30 H 3.004043 3.161976 4.203712 2.840699 3.578157 11 12 13 14 15 11 H 0.000000 12 H 1.770640 0.000000 13 C 2.182924 2.173755 0.000000 14 H 2.476996 2.548138 1.104016 0.000000 15 H 2.546823 3.087586 1.107213 1.770170 0.000000 16 C 3.495829 2.752686 1.541119 2.182159 2.178606 17 H 4.330819 3.819243 2.184270 2.631184 2.403133 18 H 3.904102 2.775816 2.185971 2.411470 3.071491 19 C 6.396744 5.144519 4.812735 5.451010 5.301111 20 H 7.272633 6.133764 5.630417 6.312705 5.964359 21 H 6.316725 5.113039 4.508987 4.968457 5.020264 22 C 6.932264 5.412611 5.659336 6.218401 6.344235 23 H 7.494929 5.921420 6.120533 6.514675 6.867381 24 H 7.765984 6.283028 6.569320 7.209547 7.179307 25 C 6.111212 4.464343 5.279431 5.830828 6.102416 26 H 5.508190 3.791217 4.665656 5.056185 5.601770 27 H 6.931992 5.233608 6.274580 6.769959 7.138562 28 C 5.429905 3.977769 4.947983 5.710270 5.639583 29 H 6.184777 4.787472 5.942679 6.719652 6.604127 30 H 4.483674 3.019511 4.316804 5.039948 5.072434 16 17 18 19 20 16 C 0.000000 17 H 1.108288 0.000000 18 H 1.108069 1.771149 0.000000 19 C 3.321747 3.375182 3.233998 0.000000 20 H 4.150403 3.997811 4.206980 1.103590 0.000000 21 H 2.969397 2.813758 2.728796 1.102878 1.772093 22 C 4.271144 4.591904 3.876486 1.571851 2.206645 23 H 4.707125 4.934028 4.107811 2.196308 2.751098 24 H 5.192882 5.471012 4.914003 2.185040 2.331247 25 C 4.171253 4.835754 3.704431 2.639968 3.502326 26 H 3.654249 4.394685 2.975930 2.948764 3.977309 27 H 5.229812 5.909988 4.683012 3.565952 4.301633 28 C 4.095733 4.889400 3.993407 3.150001 3.898816 29 H 5.174558 5.970650 5.082832 4.015779 4.610965 30 H 3.766039 4.723425 3.676139 3.780937 4.653352 21 22 23 24 25 21 H 0.000000 22 C 2.219420 0.000000 23 H 2.373949 1.102398 0.000000 24 H 3.033086 1.105779 1.771717 0.000000 25 C 3.207638 1.555817 2.178353 2.176157 0.000000 26 H 3.158218 2.173473 2.447737 3.073013 1.104945 27 H 4.132718 2.176948 2.514409 2.446533 1.101974 28 C 3.917835 2.646018 3.572407 2.960692 1.575200 29 H 4.878748 3.292740 4.195300 3.288718 2.224318 30 H 4.349550 3.456262 4.264428 3.964503 2.206170 26 27 28 29 30 26 H 0.000000 27 H 1.775959 0.000000 28 C 2.183324 2.197599 0.000000 29 H 2.990330 2.350086 1.101418 0.000000 30 H 2.298594 2.818161 1.102277 1.770154 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7481070 0.6553948 0.5890885 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0109081370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000021 0.000253 0.000229 Rot= 1.000000 -0.000014 0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.847410143443E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.07D-06 Max=5.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.22D-07 Max=9.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.29D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.18D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.07D-08 NDo= 93 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 0.008947169 0.001868569 -0.000506228 2 6 -0.003208635 -0.000942469 0.001115160 3 6 -0.000464489 -0.003160713 -0.000091250 4 6 0.000918692 -0.002356796 -0.001839763 5 1 0.001359010 0.000660912 0.000492295 6 1 0.000028484 -0.000485101 0.000637824 7 6 -0.005334903 0.001628523 -0.000745257 8 1 -0.000453251 0.000422084 -0.000080444 9 1 -0.000681829 0.000047136 -0.000191054 10 6 -0.002319192 0.001159817 0.000677549 11 1 -0.000199658 0.000261383 0.000148703 12 1 -0.000138684 -0.000060671 -0.000022541 13 6 0.000578247 0.000977582 0.000913982 14 1 0.000173722 0.000149164 0.000082286 15 1 0.000064183 0.000186530 0.000087425 16 6 0.001408843 -0.001884643 0.000458692 17 1 0.000233835 -0.000167495 0.000036285 18 1 0.000168087 -0.000240479 0.000024302 19 6 -0.001034272 0.000453724 -0.000721169 20 1 -0.000014472 0.000129408 0.000017531 21 1 -0.000284543 -0.000041272 -0.000091386 22 6 -0.000984342 0.001762480 0.000871829 23 1 -0.000286462 0.000200094 0.000136137 24 1 0.000060847 0.000307649 0.000164663 25 6 0.000211790 -0.000169096 0.000046971 26 1 -0.000035987 -0.000142292 0.000029481 27 1 0.000074926 0.000018131 -0.000052171 28 6 0.001341026 -0.000621630 -0.001279111 29 1 -0.000049706 -0.000118539 0.000127491 30 1 -0.000078435 0.000158010 -0.000448232 ------------------------------------------------------------------- Cartesian Forces: Max 0.008947169 RMS 0.001408857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000350 at pt 33 Maximum DWI gradient std dev = 0.004691204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 1.57822 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374102 -0.953532 -0.874443 2 6 0 -1.157311 -0.738544 -0.949955 3 6 0 -0.529960 0.411918 -0.554289 4 6 0 0.877520 0.354015 -0.835379 5 1 0 2.137820 -1.248904 -1.582086 6 1 0 -0.750151 -1.386718 -1.727034 7 6 0 -2.390768 -1.253910 -0.293616 8 1 0 -3.211920 -1.360778 -1.030158 9 1 0 -2.186940 -2.280033 0.081701 10 6 0 -2.824759 -0.349535 0.869392 11 1 0 -3.860354 -0.585585 1.170448 12 1 0 -2.189327 -0.545317 1.754437 13 6 0 -2.705554 1.128395 0.466738 14 1 0 -3.118848 1.776275 1.259336 15 1 0 -3.316500 1.313833 -0.437880 16 6 0 -1.237893 1.506578 0.185982 17 1 0 -1.195015 2.441527 -0.407571 18 1 0 -0.711074 1.721664 1.136709 19 6 0 1.978605 1.334203 -0.608350 20 1 0 2.540217 1.585680 -1.524325 21 1 0 1.594802 2.282853 -0.197521 22 6 0 2.927533 0.618974 0.421799 23 1 0 3.370954 1.374804 1.090518 24 1 0 3.763302 0.162674 -0.140339 25 6 0 2.253536 -0.485092 1.287447 26 1 0 1.556532 0.002781 1.992325 27 1 0 3.028489 -0.985892 1.889762 28 6 0 1.443727 -1.572228 0.483899 29 1 0 1.973501 -2.537485 0.473350 30 1 0 0.469996 -1.746154 0.970292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.541648 0.000000 3 C 2.364827 1.368825 0.000000 4 C 1.399214 2.312434 1.436442 0.000000 5 H 1.082251 3.393810 3.306319 2.171468 0.000000 6 H 2.329595 1.090761 2.158449 2.544506 2.894888 7 C 3.821235 1.489228 2.511083 3.682478 4.708322 8 H 4.606701 2.148261 3.249894 4.438691 5.379299 9 H 3.918525 2.121470 3.224385 4.143689 4.747100 10 C 4.586525 2.498346 2.805847 4.136194 5.607655 11 H 5.631740 3.438887 3.880883 5.230071 6.632837 12 H 4.446985 2.901056 3.000002 4.113575 5.509230 13 C 4.772503 2.808832 2.507797 3.890192 5.771265 14 H 5.673753 3.879808 3.442826 4.730921 6.697608 15 H 5.228124 3.022675 2.931178 4.320770 6.134038 16 C 3.741545 2.517423 1.499150 2.616592 4.702571 17 H 4.283078 3.226213 2.140826 2.972563 5.109457 18 H 3.943269 3.256672 2.146558 2.878060 4.932779 19 C 2.381168 3.774512 2.673281 1.491542 2.765131 20 H 2.868758 4.404955 3.427050 2.180873 2.863586 21 H 3.313778 4.155614 2.853472 2.154478 3.832127 22 C 2.562454 4.517800 3.598595 2.419350 2.850994 23 H 3.642752 5.397680 4.341621 3.311843 3.943003 24 H 2.737353 5.067554 4.320368 2.974463 2.591018 25 C 2.380465 4.087063 3.456078 2.665317 2.971703 26 H 3.027569 4.070812 3.317542 2.929220 3.831582 27 H 3.221626 5.064197 4.537601 3.721345 3.593910 28 C 1.494231 3.084861 2.984981 2.402394 2.203315 29 H 2.164424 3.881232 4.002791 3.357784 2.431514 30 H 2.201978 2.711227 2.825161 2.799506 3.089260 6 7 8 9 10 6 H 0.000000 7 C 2.182648 0.000000 8 H 2.558636 1.108244 0.000000 9 H 2.476670 1.111457 1.769701 0.000000 10 C 3.481548 1.535849 2.186503 2.180388 0.000000 11 H 4.325572 2.179409 2.421581 2.618556 1.103998 12 H 3.860028 2.176511 3.076465 2.409831 1.106981 13 C 3.868078 2.520438 2.948404 3.469091 1.536429 14 H 4.953146 3.481923 3.884784 4.325380 2.181195 15 H 3.942212 2.733330 2.741399 3.802859 2.171994 16 C 3.502667 3.029757 3.687480 3.905123 2.535813 17 H 4.073615 3.885752 4.348912 4.849374 3.475158 18 H 4.226651 3.704219 4.522277 4.393722 2.971361 19 C 4.012601 5.088104 5.863650 5.557934 5.300094 20 H 4.438779 5.821729 6.481735 6.314196 6.185297 21 H 4.615622 5.329419 6.088835 5.932914 5.253598 22 C 4.708040 5.683647 6.612147 5.888781 5.850403 23 H 5.705095 6.482547 7.437399 6.727981 6.434990 24 H 5.028863 6.316865 7.194887 6.435953 6.684644 25 C 4.349961 4.965925 6.000778 4.938974 5.097277 26 H 4.591853 4.731382 5.807997 4.782813 4.536608 27 H 5.245950 5.848702 6.899940 5.669619 5.975501 28 C 3.120214 3.925457 4.900217 3.720819 4.456856 29 H 3.685679 4.613312 5.525736 4.186757 5.288409 30 H 2.982200 3.166029 4.207947 2.852004 3.579963 11 12 13 14 15 11 H 0.000000 12 H 1.770591 0.000000 13 C 2.183231 2.173930 0.000000 14 H 2.477119 2.549299 1.103980 0.000000 15 H 2.547603 3.087589 1.107238 1.770158 0.000000 16 C 3.496230 2.752372 1.541387 2.182389 2.178752 17 H 4.331002 3.818923 2.184138 2.631021 2.402771 18 H 3.904164 2.775973 2.186041 2.411513 3.071465 19 C 6.398683 5.146554 4.810355 5.446807 5.297887 20 H 7.276228 6.136776 5.629525 6.309526 5.962834 21 H 6.313320 5.111587 4.501897 4.959592 5.011752 22 C 6.934468 5.414218 5.656253 6.212853 6.341122 23 H 7.492752 5.919830 6.113409 6.504399 6.860157 24 H 7.771627 6.286909 6.568657 7.206025 7.178947 25 C 6.115835 4.467745 5.279155 5.828987 6.102310 26 H 5.510382 3.793213 4.664740 5.053883 5.600999 27 H 6.937854 5.238132 6.274907 6.768808 7.139014 28 C 5.438575 3.983453 4.950777 5.712344 5.642587 29 H 6.191100 4.789473 5.944095 6.719994 6.606594 30 H 4.487640 3.021406 4.312855 5.036950 5.067940 16 17 18 19 20 16 C 0.000000 17 H 1.108275 0.000000 18 H 1.108008 1.771215 0.000000 19 C 3.317609 3.367246 3.229509 0.000000 20 H 4.147954 3.991437 4.203628 1.103476 0.000000 21 H 2.962067 2.802210 2.722530 1.102734 1.772080 22 C 4.265469 4.583117 3.868654 1.572649 2.207246 23 H 4.698619 4.922423 4.096999 2.196915 2.751726 24 H 5.188883 5.463469 4.907275 2.185557 2.331588 25 C 4.167739 4.830186 3.698839 2.641868 3.503762 26 H 3.651450 4.390672 2.971309 2.952006 3.979954 27 H 5.226594 5.904484 4.677850 3.567304 4.302021 28 C 4.093762 4.885480 3.989869 3.150626 3.899697 29 H 5.172047 5.967082 5.078123 4.019958 4.616531 30 H 3.756633 4.712477 3.667204 3.775793 4.648661 21 22 23 24 25 21 H 0.000000 22 C 2.219960 0.000000 23 H 2.374513 1.102309 0.000000 24 H 3.033286 1.105766 1.771499 0.000000 25 C 3.209452 1.556464 2.178673 2.176595 0.000000 26 H 3.161585 2.173911 2.447005 3.073053 1.104847 27 H 4.134840 2.177315 2.515743 2.445499 1.101878 28 C 3.917756 2.647056 3.573121 2.963104 1.575864 29 H 4.881510 3.297888 4.199974 3.297098 2.225644 30 H 4.343026 3.454586 4.262675 3.965222 2.207234 26 27 28 29 30 26 H 0.000000 27 H 1.776133 0.000000 28 C 2.183742 2.198115 0.000000 29 H 2.988996 2.350885 1.101132 0.000000 30 H 2.298670 2.822996 1.102262 1.770221 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7492753 0.6541352 0.5882443 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9314655356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000008 0.000279 0.000215 Rot= 1.000000 -0.000024 0.000037 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.839780891249E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.86D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.99D-06 Max=5.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.12D-07 Max=9.21D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.22D-07 Max=1.51D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=2.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.90D-08 NDo= 93 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 0.008283824 0.001659886 -0.000538868 2 6 -0.002896675 -0.001269980 0.001202161 3 6 -0.000325185 -0.003178247 -0.000137724 4 6 0.000858907 -0.002254349 -0.001777039 5 1 0.001229763 0.000606383 0.000438633 6 1 -0.000009571 -0.000468439 0.000578057 7 6 -0.005281955 0.001684099 -0.000771265 8 1 -0.000434738 0.000468105 -0.000099960 9 1 -0.000729801 0.000045636 -0.000200959 10 6 -0.002337142 0.001239523 0.000616532 11 1 -0.000204957 0.000273699 0.000132613 12 1 -0.000151632 -0.000061004 -0.000022243 13 6 0.000694808 0.001046602 0.000925115 14 1 0.000195306 0.000154543 0.000089139 15 1 0.000070203 0.000203764 0.000094123 16 6 0.001512536 -0.001951536 0.000405019 17 1 0.000247517 -0.000169668 0.000038305 18 1 0.000179620 -0.000254433 0.000020968 19 6 -0.001123251 0.000488204 -0.000605354 20 1 -0.000024328 0.000130584 0.000025042 21 1 -0.000292110 -0.000036625 -0.000086976 22 6 -0.001066265 0.001931167 0.000991662 23 1 -0.000311471 0.000216940 0.000152780 24 1 0.000064047 0.000338433 0.000181060 25 6 0.000260525 -0.000128852 0.000033951 26 1 -0.000037648 -0.000151259 0.000030598 27 1 0.000082733 0.000027208 -0.000052688 28 6 0.001588733 -0.000607705 -0.001332012 29 1 -0.000002834 -0.000104057 0.000099709 30 1 -0.000038960 0.000121376 -0.000430378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008283824 RMS 0.001362093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 33 Maximum DWI gradient std dev = 0.004223364 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 1.75354 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388663 -0.950653 -0.875438 2 6 0 -1.162376 -0.741054 -0.947624 3 6 0 -0.530506 0.406008 -0.554574 4 6 0 0.879052 0.349974 -0.838575 5 1 0 2.164398 -1.236675 -1.574110 6 1 0 -0.750262 -1.397319 -1.715437 7 6 0 -2.400410 -1.250751 -0.295053 8 1 0 -3.221401 -1.350095 -1.032702 9 1 0 -2.203320 -2.279269 0.077276 10 6 0 -2.829058 -0.347183 0.870458 11 1 0 -3.864966 -0.579485 1.173170 12 1 0 -2.192732 -0.546664 1.754014 13 6 0 -2.704166 1.130382 0.468442 14 1 0 -3.114362 1.779747 1.261397 15 1 0 -3.314924 1.318488 -0.435779 16 6 0 -1.235012 1.502934 0.186683 17 1 0 -1.189441 2.437820 -0.406746 18 1 0 -0.707006 1.715986 1.137163 19 6 0 1.976457 1.335126 -0.609367 20 1 0 2.539623 1.588554 -1.523724 21 1 0 1.588277 2.282188 -0.199340 22 6 0 2.925486 0.622674 0.423731 23 1 0 3.363905 1.379836 1.094111 24 1 0 3.764817 0.170347 -0.136280 25 6 0 2.254065 -0.485285 1.287496 26 1 0 1.555646 -0.000608 1.993038 27 1 0 3.030397 -0.985203 1.888614 28 6 0 1.446868 -1.573343 0.481429 29 1 0 1.974095 -2.539725 0.475207 30 1 0 0.469327 -1.743995 0.961310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560653 0.000000 3 C 2.372065 1.367296 0.000000 4 C 1.397388 2.317253 1.438976 0.000000 5 H 1.082458 3.421338 3.316681 2.170387 0.000000 6 H 2.340963 1.090898 2.155895 2.544913 2.922503 7 C 3.844994 1.489419 2.511721 3.689527 4.740639 8 H 4.630008 2.148895 3.248603 4.443156 5.414131 9 H 3.946546 2.121342 3.226183 4.153639 4.784458 10 C 4.604509 2.497676 2.807375 4.142089 5.630427 11 H 5.651122 3.439166 3.882643 5.236098 6.658279 12 H 4.461348 2.897977 3.000027 4.118414 5.526039 13 C 4.784138 2.807959 2.509199 3.893172 5.786009 14 H 5.683167 3.878719 3.444013 4.733022 6.708518 15 H 5.240805 3.022774 2.932528 4.323159 6.152043 16 C 3.745913 2.515434 1.499679 2.617200 4.707636 17 H 4.283461 3.224673 2.141099 2.970563 5.110077 18 H 3.943775 3.254342 2.146897 2.878387 4.930940 19 C 2.375096 3.778520 2.674159 1.492434 2.753219 20 H 2.862264 4.411775 3.429775 2.181973 2.850482 21 H 3.308809 4.155239 2.852277 2.155243 3.821558 22 C 2.554413 4.522276 3.598319 2.419850 2.833338 23 H 3.634816 5.399452 4.339694 3.312157 3.924837 24 H 2.729305 5.076038 4.322072 2.975419 2.570682 25 C 2.375663 4.090630 3.455642 2.666176 2.959969 26 H 3.026322 4.072272 3.317785 2.932357 3.824001 27 H 3.215038 5.067860 4.537033 3.721363 3.578219 28 C 1.494062 3.089184 2.983479 2.400828 2.203052 29 H 2.166130 3.885500 4.001351 3.357901 2.435950 30 H 2.201866 2.704140 2.814264 2.791445 3.091762 6 7 8 9 10 6 H 0.000000 7 C 2.182192 0.000000 8 H 2.564153 1.108161 0.000000 9 H 2.470431 1.111450 1.769718 0.000000 10 C 3.480090 1.535770 2.186729 2.180285 0.000000 11 H 4.326001 2.179725 2.423610 2.617503 1.103949 12 H 3.852457 2.176590 3.077246 2.411117 1.106966 13 C 3.869928 2.518926 2.945121 3.468369 1.536364 14 H 4.954216 3.480831 3.882044 4.325247 2.181299 15 H 3.948497 2.730775 2.736129 3.800362 2.171816 16 C 3.502072 3.028697 3.684076 3.905721 2.536034 17 H 4.076007 3.883874 4.343844 4.849036 3.475030 18 H 4.222779 3.704104 4.520105 4.395950 2.971683 19 C 4.015550 5.093380 5.865778 5.568291 5.302171 20 H 4.446969 5.828826 6.485842 6.326038 6.188854 21 H 4.615852 5.329207 6.084487 5.937981 5.250801 22 C 4.708241 5.691356 6.617947 5.903046 5.852774 23 H 5.703728 6.486686 7.439228 6.739213 6.433149 24 H 5.033612 6.328882 7.205730 6.454834 6.690332 25 C 4.344582 4.975393 6.009321 4.954926 5.102072 26 H 4.584845 4.737995 5.813467 4.795025 4.539376 27 H 5.239504 5.859401 6.910297 5.687473 5.981381 28 C 3.112007 3.938088 4.912756 3.739725 4.465239 29 H 3.677788 4.625045 5.539149 4.204399 5.294689 30 H 2.961849 3.171297 4.213396 2.865497 3.583110 11 12 13 14 15 11 H 0.000000 12 H 1.770543 0.000000 13 C 2.183516 2.174107 0.000000 14 H 2.477331 2.550345 1.103953 0.000000 15 H 2.548247 3.087604 1.107260 1.770138 0.000000 16 C 3.496611 2.752201 1.541622 2.182566 2.178879 17 H 4.331131 3.818719 2.183973 2.630795 2.402379 18 H 3.904253 2.776233 2.186039 2.411403 3.071382 19 C 6.400421 5.148674 4.807476 5.441864 5.294254 20 H 7.279587 6.139862 5.628141 6.305633 5.960896 21 H 6.309582 5.110189 4.494181 4.949850 5.002600 22 C 6.936648 5.416010 5.652676 6.206470 6.337636 23 H 7.490112 5.918032 6.105340 6.492755 6.852086 24 H 7.777563 6.291241 6.567731 7.201859 7.178486 25 C 6.120824 4.471623 5.278758 5.826754 6.102206 26 H 5.512742 3.795478 4.663639 5.051133 5.600145 27 H 6.944242 5.243235 6.275173 6.767305 7.139530 28 C 5.448105 3.990017 4.953927 5.714577 5.646116 29 H 6.198736 4.792712 5.946079 6.720739 6.609797 30 H 4.493001 3.024655 4.309991 5.034843 5.064703 16 17 18 19 20 16 C 0.000000 17 H 1.108262 0.000000 18 H 1.107968 1.771282 0.000000 19 C 3.312912 3.358556 3.224344 0.000000 20 H 4.144959 3.984321 4.199662 1.103373 0.000000 21 H 2.954185 2.789796 2.715723 1.102602 1.772056 22 C 4.259201 4.573518 3.859963 1.573384 2.207804 23 H 4.689202 4.909671 4.084994 2.197464 2.752465 24 H 5.184436 5.455204 4.899781 2.186036 2.331826 25 C 4.163948 4.824182 3.692714 2.643682 3.505041 26 H 3.648470 4.386388 2.966280 2.955297 3.982620 27 H 5.223132 5.898542 4.672182 3.568561 4.302225 28 C 4.091802 4.881436 3.986082 3.151110 3.900301 29 H 5.169594 5.963367 5.073220 4.023776 4.621496 30 H 3.747982 4.702197 3.658709 3.770869 4.644072 21 22 23 24 25 21 H 0.000000 22 C 2.220435 0.000000 23 H 2.374891 1.102232 0.000000 24 H 3.033343 1.105752 1.771286 0.000000 25 C 3.211364 1.557070 2.178949 2.177008 0.000000 26 H 3.165240 2.174319 2.446119 3.073053 1.104758 27 H 4.137041 2.177649 2.517116 2.444354 1.101795 28 C 3.917725 2.648043 3.573748 2.965621 1.576446 29 H 4.884129 3.302811 4.204470 3.305313 2.226864 30 H 4.336970 3.452945 4.260815 3.966064 2.208176 26 27 28 29 30 26 H 0.000000 27 H 1.776294 0.000000 28 C 2.184099 2.198554 0.000000 29 H 2.987645 2.351603 1.100863 0.000000 30 H 2.298685 2.827497 1.102268 1.770257 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7503168 0.6529081 0.5874131 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8508775431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000032 0.000302 0.000200 Rot= 1.000000 -0.000034 0.000036 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832429424826E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.85D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.40D-03 Max=2.88D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.90D-06 Max=5.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=8.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-07 Max=1.33D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.64D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=1.69D-08 NDo= 93 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 0.007565545 0.001435245 -0.000581253 2 6 -0.002594013 -0.001543731 0.001271169 3 6 -0.000204817 -0.003175870 -0.000162256 4 6 0.000796548 -0.002150625 -0.001688169 5 1 0.001095800 0.000545840 0.000377896 6 1 -0.000037596 -0.000453476 0.000525849 7 6 -0.005170241 0.001724771 -0.000798196 8 1 -0.000410697 0.000504831 -0.000116860 9 1 -0.000764197 0.000046602 -0.000209335 10 6 -0.002323900 0.001305976 0.000539705 11 1 -0.000207574 0.000283127 0.000113978 12 1 -0.000162722 -0.000060650 -0.000022391 13 6 0.000808301 0.001106977 0.000924975 14 1 0.000214757 0.000157561 0.000095146 15 1 0.000076311 0.000219302 0.000099668 16 6 0.001602497 -0.001991867 0.000354346 17 1 0.000259209 -0.000170720 0.000038846 18 1 0.000189224 -0.000263966 0.000017643 19 6 -0.001208092 0.000514116 -0.000491212 20 1 -0.000033887 0.000130112 0.000032124 21 1 -0.000297900 -0.000032121 -0.000082717 22 6 -0.001145902 0.002080599 0.001099933 23 1 -0.000334222 0.000231568 0.000167035 24 1 0.000064896 0.000365606 0.000195276 25 6 0.000304925 -0.000082220 0.000020191 26 1 -0.000039097 -0.000158545 0.000031110 27 1 0.000089638 0.000036887 -0.000052582 28 6 0.001818514 -0.000597366 -0.001364907 29 1 0.000047381 -0.000088383 0.000070369 30 1 0.000001310 0.000080418 -0.000405381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565545 RMS 0.001310744 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= -0.0000155819 Current lowest Hessian eigenvalue = 0.0000411116 Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 33 Maximum DWI gradient std dev = 0.003794514 at pt 47 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 = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 1.92886 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402431 -0.948104 -0.876567 2 6 0 -1.167076 -0.744149 -0.945095 3 6 0 -0.530852 0.399891 -0.554894 4 6 0 0.880519 0.345964 -0.841710 5 1 0 2.188877 -1.225282 -1.567064 6 1 0 -0.750976 -1.407941 -1.704378 7 6 0 -2.410183 -1.247397 -0.296598 8 1 0 -3.230735 -1.338260 -1.035750 9 1 0 -2.220984 -2.278509 0.072532 10 6 0 -2.833481 -0.344622 0.871409 11 1 0 -3.869803 -0.572957 1.175560 12 1 0 -2.196501 -0.548053 1.753570 13 6 0 -2.702511 1.132558 0.470207 14 1 0 -3.109287 1.783412 1.263676 15 1 0 -3.313153 1.323667 -0.433488 16 6 0 -1.231856 1.499092 0.187320 17 1 0 -1.183400 2.433956 -0.405890 18 1 0 -0.702574 1.709912 1.137565 19 6 0 1.974064 1.336129 -0.610212 20 1 0 2.538790 1.591514 -1.522950 21 1 0 1.581371 2.281602 -0.201140 22 6 0 2.923204 0.626789 0.425934 23 1 0 3.356095 1.385397 1.098160 24 1 0 3.766416 0.178892 -0.131775 25 6 0 2.254693 -0.485394 1.287521 26 1 0 1.554683 -0.004274 1.993795 27 1 0 3.032532 -0.984263 1.887433 28 6 0 1.450557 -1.574490 0.478811 29 1 0 1.975848 -2.541663 0.476469 30 1 0 0.469579 -1.742697 0.952552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578499 0.000000 3 C 2.378686 1.365967 0.000000 4 C 1.395787 2.321999 1.441228 0.000000 5 H 1.082640 3.446847 3.326049 2.169506 0.000000 6 H 2.352421 1.090994 2.153607 2.546008 2.948721 7 C 3.868070 1.489672 2.512402 3.696575 4.771365 8 H 4.652289 2.149390 3.246808 4.447097 5.446765 9 H 3.974909 2.121449 3.228627 4.164495 4.821248 10 C 4.621965 2.497241 2.809046 4.147949 5.652060 11 H 5.669957 3.439654 3.884521 5.242076 6.682449 12 H 4.475485 2.894989 3.000332 4.123445 5.542272 13 C 4.795154 2.807609 2.510724 3.895890 5.799617 14 H 5.691873 3.878069 3.445237 4.734708 6.718324 15 H 5.252999 3.023781 2.934161 4.325440 6.168831 16 C 3.749679 2.513701 1.500177 2.617391 4.711846 17 H 4.283268 3.223564 2.141364 2.968065 5.109853 18 H 3.943707 3.252023 2.147105 2.878206 4.928577 19 C 2.369689 3.782388 2.674734 1.493271 2.742724 20 H 2.856358 4.418447 3.432171 2.182967 2.838790 21 H 3.304424 4.154828 2.850870 2.155972 3.812223 22 C 2.547458 4.526541 3.597778 2.420402 2.818056 23 H 3.627889 5.400827 4.337299 3.312400 3.909151 24 H 2.722730 5.084568 4.323700 2.976629 2.553505 25 C 2.371440 4.093902 3.455066 2.667047 2.949647 26 H 3.025388 4.073384 3.317924 2.935516 3.817431 27 H 3.209086 5.071250 4.536358 3.721409 3.564182 28 C 1.493896 3.093376 2.982064 2.399347 2.202876 29 H 2.167706 3.889714 4.000000 3.357937 2.440137 30 H 2.201651 2.697554 2.804271 2.784018 3.093892 6 7 8 9 10 6 H 0.000000 7 C 2.181877 0.000000 8 H 2.569265 1.108110 0.000000 9 H 2.464999 1.111415 1.769733 0.000000 10 C 3.478814 1.535716 2.186866 2.180200 0.000000 11 H 4.326468 2.180048 2.425693 2.616139 1.103906 12 H 3.845302 2.176679 3.078047 2.412667 1.106949 13 C 3.871878 2.517465 2.941405 3.467764 1.536287 14 H 4.955372 3.479800 3.879039 4.325171 2.181392 15 H 3.954945 2.728454 2.730451 3.797968 2.171642 16 C 3.501515 3.027513 3.679943 3.906638 2.536230 17 H 4.078386 3.881920 4.337963 4.848999 3.474875 18 H 4.219004 3.703840 4.517328 4.398564 2.971988 19 C 4.019075 5.098488 5.867143 5.579441 5.304018 20 H 4.455581 5.835725 6.489095 6.338618 6.192162 21 H 4.616524 5.328738 6.079172 5.943686 5.247698 22 C 4.709347 5.699091 6.623360 5.918472 5.855041 23 H 5.703069 6.490525 7.440310 6.751290 6.430804 24 H 5.039638 6.341281 7.216581 6.475300 6.696199 25 C 4.340115 4.985093 6.017881 4.972237 5.107101 26 H 4.578518 4.744619 5.818753 4.808227 4.542198 27 H 5.234075 5.870466 6.920898 5.706869 5.987616 28 C 3.104964 3.951400 4.925870 3.760440 4.474336 29 H 3.671103 4.637890 5.553692 4.224430 5.302133 30 H 2.942973 3.177849 4.220099 2.881085 3.587673 11 12 13 14 15 11 H 0.000000 12 H 1.770497 0.000000 13 C 2.183775 2.174286 0.000000 14 H 2.477625 2.551256 1.103935 0.000000 15 H 2.548740 3.087632 1.107281 1.770111 0.000000 16 C 3.496966 2.752178 1.541817 2.182688 2.178985 17 H 4.331198 3.818641 2.183778 2.630533 2.401948 18 H 3.904392 2.776632 2.185968 2.411136 3.071241 19 C 6.401904 5.150846 4.804072 5.436173 5.290185 20 H 7.282648 6.142989 5.626238 6.301023 5.958516 21 H 6.305483 5.108831 4.485829 4.939246 4.992794 22 C 6.938752 5.417956 5.648578 6.199237 6.333751 23 H 7.486972 5.916005 6.096308 6.479736 6.843145 24 H 7.783717 6.295979 6.566497 7.197017 7.177871 25 C 6.126146 4.475964 5.278224 5.824117 6.102089 26 H 5.515248 3.797997 4.662340 5.047921 5.599193 27 H 6.951127 5.248902 6.275363 6.765430 7.140094 28 C 5.458458 3.997451 4.957435 5.716966 5.650180 29 H 6.207751 4.797287 5.948696 6.721947 6.613799 30 H 4.499807 3.029320 4.308352 5.033738 5.062880 16 17 18 19 20 16 C 0.000000 17 H 1.108250 0.000000 18 H 1.107949 1.771352 0.000000 19 C 3.307648 3.349112 3.218514 0.000000 20 H 4.141417 3.976459 4.195092 1.103281 0.000000 21 H 2.945754 2.776525 2.708388 1.102482 1.772020 22 C 4.252337 4.563111 3.850434 1.574048 2.208307 23 H 4.678873 4.895780 4.071813 2.197947 2.753306 24 H 5.179524 5.446203 4.891535 2.186464 2.331938 25 C 4.159886 4.817752 3.686093 2.645390 3.506139 26 H 3.645307 4.381843 2.960873 2.958617 3.985286 27 H 5.219429 5.892167 4.666036 3.569707 4.302223 28 C 4.089892 4.877301 3.982114 3.151466 3.900626 29 H 5.167270 5.959547 5.068223 4.027177 4.625769 30 H 3.740275 4.692775 3.650847 3.766281 4.639689 21 22 23 24 25 21 H 0.000000 22 C 2.220843 0.000000 23 H 2.375081 1.102166 0.000000 24 H 3.033252 1.105738 1.771089 0.000000 25 C 3.213369 1.557623 2.179175 2.177380 0.000000 26 H 3.169177 2.174691 2.445084 3.073006 1.104678 27 H 4.139309 2.177940 2.518518 2.443096 1.101725 28 C 3.917766 2.648984 3.574298 2.968227 1.576952 29 H 4.886579 3.307435 4.208727 3.313234 2.227959 30 H 4.331520 3.451386 4.258891 3.967040 2.208993 26 27 28 29 30 26 H 0.000000 27 H 1.776437 0.000000 28 C 2.184399 2.198916 0.000000 29 H 2.986302 2.352211 1.100618 0.000000 30 H 2.298642 2.831599 1.102290 1.770268 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512210 0.6517268 0.5866027 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7701935139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000052 0.000322 0.000184 Rot= 1.000000 -0.000043 0.000035 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825361824914E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.84D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.82D-06 Max=5.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.78D-07 Max=8.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.10D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.57D-08 Max=1.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.44D-08 NDo= 93 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 0.006844172 0.001207881 -0.000629609 2 6 -0.002313134 -0.001761066 0.001323434 3 6 -0.000105550 -0.003156001 -0.000164328 4 6 0.000732808 -0.002053381 -0.001580194 5 1 0.000966188 0.000484550 0.000315262 6 1 -0.000056684 -0.000439985 0.000482058 7 6 -0.005016822 0.001751405 -0.000825917 8 1 -0.000383142 0.000531817 -0.000130818 9 1 -0.000785713 0.000049875 -0.000216021 10 6 -0.002286693 0.001359546 0.000451796 11 1 -0.000207924 0.000289940 0.000094066 12 1 -0.000171840 -0.000059742 -0.000023102 13 6 0.000914338 0.001158581 0.000916128 14 1 0.000231467 0.000158444 0.000100251 15 1 0.000082394 0.000232905 0.000104024 16 6 0.001677029 -0.002006093 0.000310285 17 1 0.000268670 -0.000170683 0.000038219 18 1 0.000196684 -0.000269095 0.000014627 19 6 -0.001288427 0.000530493 -0.000386008 20 1 -0.000043118 0.000128046 0.000038212 21 1 -0.000302167 -0.000028004 -0.000079142 22 6 -0.001223326 0.002207109 0.001191907 23 1 -0.000354413 0.000243588 0.000178398 24 1 0.000063436 0.000388610 0.000206975 25 6 0.000342403 -0.000032895 0.000006091 26 1 -0.000040570 -0.000164242 0.000030858 27 1 0.000095417 0.000046895 -0.000051850 28 6 0.002026167 -0.000593672 -0.001380815 29 1 0.000098078 -0.000072717 0.000041619 30 1 0.000040270 0.000037890 -0.000376407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844172 RMS 0.001259429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 33 Maximum DWI gradient std dev = 0.003427226 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 2.10418 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415348 -0.945909 -0.877845 2 6 0 -1.171423 -0.747757 -0.942387 3 6 0 -0.531025 0.393595 -0.555209 4 6 0 0.881911 0.341978 -0.844743 5 1 0 2.211211 -1.214789 -1.561039 6 1 0 -0.752134 -1.418613 -1.693756 7 6 0 -2.420011 -1.243865 -0.298257 8 1 0 -3.239832 -1.325427 -1.039268 9 1 0 -2.239711 -2.277706 0.067497 10 6 0 -2.837988 -0.341864 0.872216 11 1 0 -3.874826 -0.566038 1.177568 12 1 0 -2.200607 -0.549474 1.753090 13 6 0 -2.700591 1.134914 0.472017 14 1 0 -3.103655 1.787231 1.266165 15 1 0 -3.311178 1.329352 -0.431027 16 6 0 -1.228442 1.495094 0.187903 17 1 0 -1.176920 2.429958 -0.405028 18 1 0 -0.697808 1.703525 1.137921 19 6 0 1.971421 1.337195 -0.610895 20 1 0 2.537708 1.594526 -1.522020 21 1 0 1.574101 2.281090 -0.202937 22 6 0 2.920678 0.631295 0.428387 23 1 0 3.347542 1.391455 1.102623 24 1 0 3.768051 0.188258 -0.126862 25 6 0 2.255411 -0.485412 1.287518 26 1 0 1.553633 -0.008196 1.994578 27 1 0 3.034879 -0.983051 1.886233 28 6 0 1.454782 -1.575684 0.476066 29 1 0 1.978834 -2.543285 0.477121 30 1 0 0.470777 -1.742342 0.944116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595151 0.000000 3 C 2.384687 1.364808 0.000000 4 C 1.394383 2.326637 1.443219 0.000000 5 H 1.082797 3.470311 3.334434 2.168789 0.000000 6 H 2.363712 1.091058 2.151576 2.547668 2.973310 7 C 3.890331 1.489966 2.513079 3.703543 4.800383 8 H 4.673413 2.149745 3.244531 4.450488 5.477075 9 H 4.003350 2.121756 3.231597 4.176057 4.857224 10 C 4.638798 2.496992 2.810786 4.153702 5.672489 11 H 5.688142 3.440293 3.886440 5.247931 6.705273 12 H 4.489333 2.892081 3.000854 4.128600 5.557898 13 C 4.805507 2.807729 2.512322 3.898323 5.812075 14 H 5.699844 3.877807 3.446455 4.735971 6.727036 15 H 5.264647 3.025628 2.936038 4.327594 6.184364 16 C 3.752857 2.512207 1.500635 2.617179 4.715239 17 H 4.282509 3.222834 2.141614 2.965096 5.108814 18 H 3.943126 3.249734 2.147189 2.877547 4.925782 19 C 2.364962 3.786077 2.675017 1.494045 2.733660 20 H 2.851046 4.424920 3.434251 2.183859 2.828493 21 H 3.300641 4.154348 2.849261 2.156663 3.804146 22 C 2.541620 4.530573 3.596973 2.420978 2.805207 23 H 3.622002 5.401790 4.334445 3.312548 3.896005 24 H 2.717632 5.093094 4.325240 2.978051 2.539519 25 C 2.367818 4.096888 3.454348 2.667886 2.940786 26 H 3.024772 4.074143 3.317928 2.938635 3.811914 27 H 3.203808 5.074389 4.535577 3.721451 3.551875 28 C 1.493736 3.097487 2.980774 2.397946 2.202777 29 H 2.169115 3.893975 3.998795 3.357873 2.443972 30 H 2.201377 2.691637 2.795319 2.777308 3.095678 6 7 8 9 10 6 H 0.000000 7 C 2.181689 0.000000 8 H 2.574039 1.108086 0.000000 9 H 2.460272 1.111355 1.769747 0.000000 10 C 3.477699 1.535682 2.186926 2.180136 0.000000 11 H 4.326961 2.180366 2.427808 2.614510 1.103869 12 H 3.838519 2.176774 3.078856 2.414444 1.106931 13 C 3.873959 2.516076 2.937353 3.467278 1.536200 14 H 4.956634 3.478840 3.875849 4.325149 2.181472 15 H 3.961629 2.726399 2.724500 3.795712 2.171477 16 C 3.501028 3.026232 3.675184 3.907836 2.536402 17 H 4.080780 3.879904 4.331372 4.849217 3.474694 18 H 4.215340 3.703471 4.514043 4.401531 2.972303 19 C 4.023036 5.103360 5.867726 5.591186 5.305588 20 H 4.464477 5.842348 6.491466 6.351730 6.195165 21 H 4.617545 5.327976 6.072921 5.949868 5.244271 22 C 4.711174 5.706767 6.628322 5.934825 5.857154 23 H 5.702944 6.494000 7.440607 6.763995 6.427928 24 H 5.046708 6.353933 7.227319 6.497073 6.702159 25 C 4.336380 4.994947 6.026379 4.990681 5.112318 26 H 4.572707 4.751191 5.823798 4.822217 4.545038 27 H 5.229484 5.881823 6.931650 5.727586 5.994157 28 C 3.098916 3.965312 4.939460 3.782730 4.484097 29 H 3.665485 4.651832 5.569298 4.246699 5.310756 30 H 2.925522 3.185691 4.228031 2.898590 3.593666 11 12 13 14 15 11 H 0.000000 12 H 1.770455 0.000000 13 C 2.184003 2.174464 0.000000 14 H 2.477989 2.552015 1.103924 0.000000 15 H 2.549074 3.087673 1.107299 1.770079 0.000000 16 C 3.497291 2.752303 1.541970 2.182754 2.179067 17 H 4.331201 3.818694 2.183557 2.630265 2.401472 18 H 3.904604 2.777200 2.185837 2.410717 3.071043 19 C 6.403085 5.153034 4.800136 5.429759 5.285666 20 H 7.285355 6.146113 5.623806 6.295720 5.955674 21 H 6.301011 5.107500 4.476860 4.927836 4.982348 22 C 6.940731 5.420019 5.643952 6.191175 6.329448 23 H 7.483314 5.913736 6.086328 6.465395 6.833337 24 H 7.789998 6.301059 6.564917 7.191494 7.177054 25 C 6.131753 4.480731 5.277542 5.821078 6.101941 26 H 5.517867 3.800739 4.660827 5.044252 5.598123 27 H 6.958457 5.255095 6.275460 6.763176 7.140682 28 C 5.469571 4.005717 4.961298 5.719511 5.654771 29 H 6.218156 4.803239 5.951990 6.723664 6.618631 30 H 4.508043 3.035402 4.308022 5.033703 5.062559 16 17 18 19 20 16 C 0.000000 17 H 1.108239 0.000000 18 H 1.107949 1.771425 0.000000 19 C 3.301838 3.338946 3.212061 0.000000 20 H 4.137343 3.967881 4.189956 1.103199 0.000000 21 H 2.936800 2.762448 2.700565 1.102375 1.771973 22 C 4.244900 4.551931 3.840124 1.574640 2.208748 23 H 4.667664 4.880805 4.057522 2.198362 2.754236 24 H 5.174151 5.436482 4.882582 2.186830 2.331909 25 C 4.155573 4.810924 3.679039 2.646983 3.507041 26 H 3.641963 4.377056 2.955137 2.961944 3.987929 27 H 5.215499 5.885385 4.659465 3.570732 4.302007 28 C 4.088081 4.873126 3.978053 3.151708 3.900680 29 H 5.165150 5.955680 5.063246 4.030131 4.629296 30 H 3.733657 4.684355 3.643782 3.762119 4.635592 21 22 23 24 25 21 H 0.000000 22 C 2.221186 0.000000 23 H 2.375085 1.102112 0.000000 24 H 3.033010 1.105724 1.770917 0.000000 25 C 3.215459 1.558114 2.179351 2.177702 0.000000 26 H 3.173377 2.175020 2.443914 3.072906 1.104609 27 H 4.141633 2.178180 2.519937 2.441732 1.101669 28 C 3.917907 2.649883 3.574777 2.970897 1.577389 29 H 4.888853 3.311707 4.212695 3.320756 2.228919 30 H 4.326784 3.449948 4.256946 3.968151 2.209687 26 27 28 29 30 26 H 0.000000 27 H 1.776562 0.000000 28 C 2.184645 2.199202 0.000000 29 H 2.984988 2.352692 1.100401 0.000000 30 H 2.298546 2.835265 1.102321 1.770262 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7519818 0.6506028 0.5858199 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6904191612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000067 0.000339 0.000168 Rot= 1.000000 -0.000051 0.000034 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818564288181E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.80D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.76D-06 Max=4.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.60D-07 Max=8.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.05D-07 Max=1.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.74D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.34D-08 NDo= 93 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 0.006158307 0.000988875 -0.000679091 2 6 -0.002060890 -0.001923868 0.001360852 3 6 -0.000027028 -0.003120705 -0.000145863 4 6 0.000668774 -0.001967061 -0.001460099 5 1 0.000846907 0.000426524 0.000255016 6 1 -0.000068551 -0.000427395 0.000446199 7 6 -0.004836198 0.001765270 -0.000853425 8 1 -0.000353821 0.000549414 -0.000141837 9 1 -0.000795741 0.000054942 -0.000220884 10 6 -0.002232556 0.001400987 0.000357585 11 1 -0.000206452 0.000294423 0.000073940 12 1 -0.000179031 -0.000058376 -0.000024366 13 6 0.001009171 0.001201341 0.000900864 14 1 0.000245046 0.000157495 0.000104425 15 1 0.000088287 0.000244408 0.000107206 16 6 0.001734965 -0.001996319 0.000275007 17 1 0.000275754 -0.000169602 0.000036759 18 1 0.000201953 -0.000270133 0.000012153 19 6 -0.001363471 0.000537144 -0.000294699 20 1 -0.000051990 0.000124502 0.000042906 21 1 -0.000305043 -0.000024418 -0.000076617 22 6 -0.001297893 0.002308333 0.001264479 23 1 -0.000371819 0.000252776 0.000186672 24 1 0.000059935 0.000407156 0.000216007 25 6 0.000371304 0.000015647 -0.000008080 26 1 -0.000042242 -0.000168491 0.000029729 27 1 0.000099904 0.000056937 -0.000050493 28 6 0.002209207 -0.000598031 -0.001383129 29 1 0.000146774 -0.000057912 0.000015021 30 1 0.000076439 -0.000003864 -0.000346235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158307 RMS 0.001210971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 33 Maximum DWI gradient std dev = 0.003157201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 2.27951 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427400 -0.944076 -0.879276 2 6 0 -1.175437 -0.751795 -0.939520 3 6 0 -0.531053 0.387154 -0.555478 4 6 0 0.883220 0.338006 -0.847636 5 1 0 2.231460 -1.205199 -1.556059 6 1 0 -0.753598 -1.429334 -1.683483 7 6 0 -2.429817 -1.240179 -0.300032 8 1 0 -3.248608 -1.311784 -1.043207 9 1 0 -2.259261 -2.276820 0.062207 10 6 0 -2.842541 -0.338928 0.872856 11 1 0 -3.879990 -0.558777 1.179163 12 1 0 -2.205017 -0.550914 1.752561 13 6 0 -2.698415 1.137438 0.473859 14 1 0 -3.097522 1.791160 1.268847 15 1 0 -3.308997 1.335510 -0.428418 16 6 0 -1.224797 1.490987 0.188445 17 1 0 -1.170050 2.425853 -0.404178 18 1 0 -0.692754 1.696916 1.138239 19 6 0 1.968529 1.338306 -0.611431 20 1 0 2.536371 1.597546 -1.520960 21 1 0 1.566500 2.280647 -0.204753 22 6 0 2.917905 0.636153 0.431062 23 1 0 3.338287 1.397959 1.107442 24 1 0 3.769674 0.198365 -0.121591 25 6 0 2.256205 -0.485335 1.287486 26 1 0 1.552488 -0.012345 1.995365 27 1 0 3.037415 -0.981552 1.885031 28 6 0 1.459520 -1.576941 0.473220 29 1 0 1.983069 -2.544594 0.477177 30 1 0 0.472908 -1.742966 0.936065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.610626 0.000000 3 C 2.390096 1.363791 0.000000 4 C 1.393151 2.331133 1.444970 0.000000 5 H 1.082927 3.491796 3.341890 2.168201 0.000000 6 H 2.374653 1.091096 2.149780 2.549766 2.996171 7 C 3.911691 1.490279 2.513717 3.710358 4.827663 8 H 4.693308 2.149972 3.241818 4.453321 5.505045 9 H 4.031633 2.122223 3.234965 4.188116 4.892210 10 C 4.654951 2.496878 2.812528 4.159282 5.691708 11 H 5.705613 3.441028 3.888334 5.253599 6.726746 12 H 4.502844 2.889237 3.001529 4.133814 5.572915 13 C 4.815188 2.808256 2.513945 3.900455 5.823417 14 H 5.707089 3.877875 3.447631 4.736820 6.734709 15 H 5.275723 3.028225 2.938111 4.329601 6.198664 16 C 3.755491 2.510938 1.501049 2.616594 4.717883 17 H 4.281225 3.222432 2.141845 2.961702 5.107018 18 H 3.942114 3.247499 2.147161 2.876461 4.922656 19 C 2.360896 3.789550 2.675019 1.494753 2.725963 20 H 2.846299 4.431140 3.436028 2.184654 2.819501 21 H 3.297449 4.153770 2.847464 2.157318 3.797279 22 C 2.536871 4.534352 3.595910 2.421549 2.794716 23 H 3.617135 5.402333 4.331145 3.312579 3.885323 24 H 2.713946 5.101562 4.326679 2.979640 2.528595 25 C 2.364787 4.099600 3.453485 2.668656 2.933354 26 H 3.024455 4.074544 3.317761 2.941652 3.807429 27 H 3.199210 5.077302 4.534688 3.721459 3.541283 28 C 1.493585 3.101564 2.979643 2.396624 2.202739 29 H 2.170343 3.898374 3.997791 3.357705 2.447392 30 H 2.201078 2.686500 2.787481 2.771352 3.097157 6 7 8 9 10 6 H 0.000000 7 C 2.181611 0.000000 8 H 2.578536 1.108086 0.000000 9 H 2.456153 1.111275 1.769758 0.000000 10 C 3.476714 1.535663 2.186924 2.180090 0.000000 11 H 4.327464 2.180672 2.429937 2.612667 1.103837 12 H 3.832054 2.176870 3.079663 2.416400 1.106913 13 C 3.876179 2.514780 2.933069 3.466911 1.536108 14 H 4.958005 3.477963 3.872555 4.325173 2.181536 15 H 3.968579 2.724632 2.718415 3.793625 2.171322 16 C 3.500631 3.024889 3.669919 3.909274 2.536554 17 H 4.083200 3.877841 4.324199 4.849642 3.474487 18 H 4.211800 3.703045 4.510363 4.404812 2.972654 19 C 4.027295 5.107935 5.867532 5.603314 5.306846 20 H 4.473513 5.848622 6.492953 6.365156 6.197821 21 H 4.618816 5.326898 6.065792 5.956359 5.240521 22 C 4.713541 5.714303 6.632784 5.951850 5.859071 23 H 5.703189 6.497060 7.440107 6.777098 6.424519 24 H 5.054592 6.366706 7.237832 6.519845 6.708129 25 C 4.333209 5.004878 6.034742 5.010005 5.117672 26 H 4.567254 4.757644 5.828549 4.836773 4.547852 27 H 5.225569 5.893387 6.942458 5.749363 6.000945 28 C 3.093711 3.979733 4.953416 3.806322 4.494454 29 H 3.660819 4.666810 5.585860 4.270979 5.320530 30 H 2.909418 3.194769 4.237112 2.917769 3.601045 11 12 13 14 15 11 H 0.000000 12 H 1.770418 0.000000 13 C 2.184197 2.174639 0.000000 14 H 2.478407 2.552618 1.103922 0.000000 15 H 2.549250 3.087724 1.107315 1.770042 0.000000 16 C 3.497585 2.752572 1.542080 2.182767 2.179124 17 H 4.331138 3.818877 2.183315 2.630018 2.400943 18 H 3.904906 2.777962 2.185656 2.410155 3.070791 19 C 6.403930 5.155201 4.795683 5.422674 5.280699 20 H 7.287666 6.149194 5.620853 6.289774 5.952364 21 H 6.296173 5.106188 4.467319 4.915708 4.971295 22 C 6.942542 5.422161 5.638810 6.182337 6.324723 23 H 7.479136 5.911219 6.075448 6.449829 6.822694 24 H 7.796318 6.306410 6.562972 7.185311 7.175989 25 C 6.137590 4.485878 5.276708 5.817660 6.101744 26 H 5.520560 3.803663 4.659094 5.040144 5.596916 27 H 6.966166 5.261757 6.275450 6.760552 7.141272 28 C 5.481366 4.014757 4.965509 5.722216 5.659866 29 H 6.229904 4.810554 5.955977 6.725913 6.624294 30 H 4.517645 3.042850 4.309020 5.034755 5.063757 16 17 18 19 20 16 C 0.000000 17 H 1.108230 0.000000 18 H 1.107965 1.771500 0.000000 19 C 3.295518 3.328121 3.205055 0.000000 20 H 4.132771 3.958642 4.184312 1.103129 0.000000 21 H 2.927371 2.747646 2.692322 1.102280 1.771914 22 C 4.236931 4.540047 3.829122 1.575158 2.209125 23 H 4.655636 4.864839 4.042229 2.198708 2.755249 24 H 5.168339 5.426088 4.872996 2.187128 2.331733 25 C 4.151038 4.803745 3.671628 2.648454 3.507743 26 H 3.638444 4.372051 2.949127 2.965254 3.990528 27 H 5.211362 5.878235 4.652531 3.571635 4.301577 28 C 4.086421 4.868966 3.974000 3.151860 3.900479 29 H 5.163301 5.951831 5.058403 4.032641 4.632065 30 H 3.728215 4.677031 3.637641 3.758439 4.631833 21 22 23 24 25 21 H 0.000000 22 C 2.221467 0.000000 23 H 2.374915 1.102070 0.000000 24 H 3.032621 1.105710 1.770774 0.000000 25 C 3.217628 1.558540 2.179476 2.177966 0.000000 26 H 3.177818 2.175307 2.442631 3.072754 1.104550 27 H 4.143999 2.178366 2.521357 2.440275 1.101626 28 C 3.918173 2.650746 3.575197 2.973605 1.577764 29 H 4.890962 3.315600 4.216346 3.327808 2.229742 30 H 4.322831 3.448659 4.255018 3.969391 2.210267 26 27 28 29 30 26 H 0.000000 27 H 1.776666 0.000000 28 C 2.184841 2.199420 0.000000 29 H 2.983719 2.353040 1.100214 0.000000 30 H 2.298403 2.838482 1.102358 1.770246 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7525984 0.6495448 0.5850694 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6124211429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000077 0.000352 0.000151 Rot= 1.000000 -0.000058 0.000032 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812013249426E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.72D-06 Max=4.77D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.01D-07 Max=9.71D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.48D-08 Max=1.62D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.37D-08 NDo= 93 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 0.005532814 0.000786439 -0.000724976 2 6 -0.001839958 -0.002037142 0.001385560 3 6 0.000032859 -0.003072131 -0.000110501 4 6 0.000605522 -0.001893334 -0.001334389 5 1 0.000741132 0.000374324 0.000200140 6 1 -0.000075046 -0.000415133 0.000417077 7 6 -0.004640068 0.001767961 -0.000879241 8 1 -0.000324188 0.000558555 -0.000150154 9 1 -0.000796062 0.000061205 -0.000223930 10 6 -0.002167841 0.001431386 0.000261535 11 1 -0.000203622 0.000296862 0.000054404 12 1 -0.000184477 -0.000056613 -0.000026049 13 6 0.001090118 0.001235320 0.000881119 14 1 0.000255338 0.000155057 0.000107664 15 1 0.000093807 0.000253746 0.000109281 16 6 0.001776005 -0.001966110 0.000249289 17 1 0.000280437 -0.000167581 0.000034791 18 1 0.000205075 -0.000267649 0.000010353 19 6 -0.001431991 0.000534641 -0.000219964 20 1 -0.000060403 0.000119661 0.000045998 21 1 -0.000306596 -0.000021405 -0.000075253 22 6 -0.001368448 0.002383617 0.001316558 23 1 -0.000386341 0.000259089 0.000191918 24 1 0.000054802 0.000421250 0.000222422 25 6 0.000391003 0.000060570 -0.000022055 26 1 -0.000044217 -0.000171421 0.000027697 27 1 0.000103038 0.000066711 -0.000048547 28 6 0.002366738 -0.000610310 -0.001375267 29 1 0.000191605 -0.000044472 -0.000008494 30 1 0.000108962 -0.000043095 -0.000316986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532814 RMS 0.001166668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 33 Maximum DWI gradient std dev = 0.003007648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 2.45484 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438620 -0.942596 -0.880852 2 6 0 -1.179147 -0.756177 -0.936518 3 6 0 -0.530963 0.380611 -0.555666 4 6 0 0.884439 0.334038 -0.850360 5 1 0 2.249767 -1.196462 -1.552087 6 1 0 -0.755259 -1.440080 -1.673487 7 6 0 -2.439538 -1.236365 -0.301919 8 1 0 -3.257003 -1.297523 -1.047511 9 1 0 -2.279393 -2.275815 0.056708 10 6 0 -2.847109 -0.335835 0.873315 11 1 0 -3.885255 -0.551225 1.180330 12 1 0 -2.209697 -0.552360 1.751973 13 6 0 -2.696007 1.140114 0.475720 14 1 0 -3.090957 1.795158 1.271701 15 1 0 -3.306614 1.342098 -0.425690 16 6 0 -1.220954 1.486819 0.188960 17 1 0 -1.162849 2.421671 -0.403354 18 1 0 -0.687466 1.690177 1.138534 19 6 0 1.965397 1.339442 -0.611844 20 1 0 2.534778 1.600535 -1.519806 21 1 0 1.558607 2.280263 -0.206610 22 6 0 2.914888 0.641316 0.433919 23 1 0 3.328388 1.404841 1.112548 24 1 0 3.771238 0.209118 -0.116020 25 6 0 2.257058 -0.485167 1.287423 26 1 0 1.551236 -0.016691 1.996130 27 1 0 3.040108 -0.979761 1.883847 28 6 0 1.464734 -1.578275 0.470297 29 1 0 1.988518 -2.545609 0.476678 30 1 0 0.475924 -1.744561 0.928425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624986 0.000000 3 C 2.394970 1.362893 0.000000 4 C 1.392063 2.335461 1.446505 0.000000 5 H 1.083035 3.511442 3.348503 2.167711 0.000000 6 H 2.385134 1.091113 2.148196 2.552184 3.017328 7 C 3.932121 1.490598 2.514291 3.716958 4.853256 8 H 4.711966 2.150084 3.238725 4.455603 5.530762 9 H 4.059570 2.122814 3.238612 4.200468 4.926105 10 C 4.670410 2.496854 2.814216 4.164641 5.709764 11 H 5.722350 3.441812 3.890151 5.259027 6.746920 12 H 4.516001 2.886443 3.002295 4.139023 5.587351 13 C 4.824221 2.809128 2.515555 3.902287 5.833719 14 H 5.713655 3.878216 3.448736 4.737276 6.741432 15 H 5.286231 3.031471 2.940338 4.331449 6.211798 16 C 3.757644 2.509876 1.501417 2.615677 4.719867 17 H 4.279479 3.222304 2.142056 2.957941 5.104549 18 H 3.940768 3.245340 2.147037 2.875013 4.919295 19 C 2.357447 3.792781 2.674758 1.495392 2.719509 20 H 2.842066 4.437066 3.437521 2.185359 2.811666 21 H 3.294817 4.153075 2.845492 2.157941 3.791521 22 C 2.533134 4.537864 3.594599 2.422090 2.786402 23 H 3.613216 5.402457 4.327422 3.312479 3.876916 24 H 2.711553 5.109924 4.328006 2.981354 2.520479 25 C 2.362308 4.102056 3.452479 2.669325 2.927253 26 H 3.024402 4.074586 3.317388 2.944509 3.803899 27 H 3.195263 5.080015 4.533694 3.721406 3.532314 28 C 1.493444 3.105653 2.978698 2.395375 2.202747 29 H 2.171388 3.902984 3.997034 3.357437 2.450374 30 H 2.200776 2.682196 2.780774 2.766141 3.098366 6 7 8 9 10 6 H 0.000000 7 C 2.181626 0.000000 8 H 2.582807 1.108105 0.000000 9 H 2.452551 1.111178 1.769767 0.000000 10 C 3.475830 1.535658 2.186877 2.180063 0.000000 11 H 4.327957 2.180958 2.432065 2.610658 1.103811 12 H 3.825860 2.176962 3.080459 2.418487 1.106895 13 C 3.878530 2.513594 2.928656 3.466658 1.536014 14 H 4.959474 3.477177 3.869237 4.325237 2.181583 15 H 3.975792 2.723162 2.712328 3.791726 2.171179 16 C 3.500331 3.023515 3.664276 3.910908 2.536689 17 H 4.085644 3.875752 4.316576 4.850227 3.474256 18 H 4.208392 3.702609 4.506402 4.408364 2.973066 19 C 4.031724 5.112171 5.866588 5.615629 5.307774 20 H 4.482555 5.854492 6.493576 6.378693 6.200102 21 H 4.620244 5.325498 6.057868 5.963005 5.236463 22 C 4.716286 5.721628 6.636714 5.969296 5.860760 23 H 5.703660 6.499666 7.438817 6.790378 6.420588 24 H 5.063075 6.379477 7.248021 6.543306 6.714036 25 C 4.330462 5.014810 6.042906 5.029957 5.123115 26 H 4.562022 4.763918 5.832962 4.851672 4.550605 27 H 5.222195 5.905078 6.953232 5.771939 6.007923 28 C 3.089219 3.994566 4.967631 3.830940 4.505338 29 H 3.657008 4.682735 5.603245 4.297001 5.331389 30 H 2.894558 3.204985 4.247224 2.938349 3.609722 11 12 13 14 15 11 H 0.000000 12 H 1.770387 0.000000 13 C 2.184356 2.174807 0.000000 14 H 2.478865 2.553061 1.103926 0.000000 15 H 2.549273 3.087784 1.107329 1.770002 0.000000 16 C 3.497848 2.752975 1.542148 2.182731 2.179156 17 H 4.331011 3.819186 2.183056 2.629815 2.400356 18 H 3.905314 2.778932 2.185435 2.409465 3.070487 19 C 6.404423 5.157320 4.790743 5.414992 5.275298 20 H 7.289556 6.152197 5.617404 6.283254 5.948592 21 H 6.290990 5.104891 4.457270 4.902976 4.959690 22 C 6.944151 5.424343 5.633178 6.172796 6.319582 23 H 7.474452 5.908459 6.063742 6.433169 6.811268 24 H 7.802598 6.311959 6.560653 7.178511 7.174645 25 C 6.143601 4.491349 5.275723 5.813897 6.101483 26 H 5.523286 3.806727 4.657136 5.035628 5.595554 27 H 6.974183 5.268824 6.275325 6.757578 7.141839 28 C 5.493756 4.024504 4.970054 5.725087 5.665433 29 H 6.242908 4.819172 5.960648 6.728699 6.630758 30 H 4.528509 3.051579 4.311315 5.036873 5.066427 16 17 18 19 20 16 C 0.000000 17 H 1.108224 0.000000 18 H 1.107995 1.771579 0.000000 19 C 3.288744 3.316717 3.197581 0.000000 20 H 4.127752 3.948820 4.178237 1.103068 0.000000 21 H 2.917531 2.732220 2.683740 1.102197 1.771842 22 C 4.228483 4.527542 3.817532 1.575606 2.209440 23 H 4.642870 4.848001 4.026062 2.198987 2.756338 24 H 5.162123 5.415087 4.862868 2.187358 2.331414 25 C 4.146313 4.796269 3.663948 2.649807 3.508250 26 H 3.634754 4.366851 2.942899 2.968527 3.993066 27 H 5.207044 5.870764 4.645306 3.572419 4.300946 28 C 4.084957 4.864877 3.970049 3.151947 3.900044 29 H 5.161779 5.948062 5.053793 4.034728 4.634097 30 H 3.723979 4.670835 3.632499 3.755267 4.628432 21 22 23 24 25 21 H 0.000000 22 C 2.221694 0.000000 23 H 2.374587 1.102039 0.000000 24 H 3.032093 1.105696 1.770664 0.000000 25 C 3.219872 1.558902 2.179555 2.178171 0.000000 26 H 3.182470 2.175551 2.441258 3.072552 1.104500 27 H 4.146398 2.178500 2.522764 2.438740 1.101595 28 C 3.918589 2.651577 3.575567 2.976324 1.578087 29 H 4.892928 3.319108 4.219673 3.334352 2.230435 30 H 4.319690 3.447534 4.253138 3.970746 2.210744 26 27 28 29 30 26 H 0.000000 27 H 1.776753 0.000000 28 C 2.184993 2.199579 0.000000 29 H 2.982512 2.353263 1.100056 0.000000 30 H 2.298222 2.841265 1.102396 1.770224 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7530759 0.6485576 0.5843533 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5368479818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000083 0.000362 0.000134 Rot= 1.000000 -0.000063 0.000031 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805682993123E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.74D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.25D-07 Max=7.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.69D-08 Max=9.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.47D-08 NDo= 93 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 0.004979880 0.000605810 -0.000763769 2 6 -0.001649993 -0.002107576 0.001399694 3 6 0.000076961 -0.003012683 -0.000062694 4 6 0.000544442 -0.001831851 -0.001208645 5 1 0.000649842 0.000329158 0.000152247 6 1 -0.000077835 -0.000402780 0.000393292 7 6 -0.004437351 0.001761356 -0.000901936 8 1 -0.000295282 0.000560574 -0.000156099 9 1 -0.000788563 0.000068017 -0.000225196 10 6 -0.002097865 0.001452024 0.000167471 11 1 -0.000199850 0.000297553 0.000036024 12 1 -0.000188459 -0.000054530 -0.000028000 13 6 0.001155685 0.001260713 0.000858386 14 1 0.000262411 0.000151482 0.000109995 15 1 0.000098800 0.000260934 0.000110343 16 6 0.001800691 -0.001919915 0.000232808 17 1 0.000282834 -0.000164790 0.000032601 18 1 0.000206185 -0.000262350 0.000009264 19 6 -0.001492620 0.000524163 -0.000162381 20 1 -0.000068232 0.000113756 0.000047480 21 1 -0.000306843 -0.000018961 -0.000075023 22 6 -0.001433612 0.002433858 0.001348863 23 1 -0.000398007 0.000262661 0.000194430 24 1 0.000048519 0.000431133 0.000226431 25 6 0.000401810 0.000100002 -0.000035598 26 1 -0.000046499 -0.000173209 0.000024822 27 1 0.000104828 0.000075964 -0.000046066 28 6 0.002499194 -0.000629197 -0.001360152 29 1 0.000231451 -0.000032610 -0.000028571 30 1 0.000137476 -0.000078706 -0.000290019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979880 RMS 0.001126723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 33 Maximum DWI gradient std dev = 0.002969240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 2.63018 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449069 -0.941445 -0.882559 2 6 0 -1.182584 -0.760821 -0.933402 3 6 0 -0.530782 0.374002 -0.555745 4 6 0 0.885563 0.330064 -0.852899 5 1 0 2.266333 -1.188492 -1.549042 6 1 0 -0.757039 -1.450816 -1.663711 7 6 0 -2.449124 -1.232448 -0.303911 8 1 0 -3.264974 -1.282822 -1.052122 9 1 0 -2.299894 -2.274664 0.051043 10 6 0 -2.851668 -0.332606 0.873586 11 1 0 -3.890589 -0.543433 1.181070 12 1 0 -2.214612 -0.553798 1.751317 13 6 0 -2.693394 1.142924 0.477589 14 1 0 -3.084038 1.799187 1.274704 15 1 0 -3.304041 1.349063 -0.422867 16 6 0 -1.216949 1.482633 0.189465 17 1 0 -1.155380 2.417440 -0.402562 18 1 0 -0.682000 1.683388 1.138819 19 6 0 1.962040 1.340585 -0.612161 20 1 0 2.532936 1.603452 -1.518596 21 1 0 1.550467 2.279930 -0.208534 22 6 0 2.911636 0.646730 0.436920 23 1 0 3.317910 1.412031 1.117873 24 1 0 3.772706 0.220416 -0.110207 25 6 0 2.257952 -0.484915 1.287329 26 1 0 1.549868 -0.021203 1.996847 27 1 0 3.042924 -0.977681 1.882700 28 6 0 1.470382 -1.579700 0.467316 29 1 0 1.995111 -2.546357 0.475677 30 1 0 0.479757 -1.747086 0.921191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638334 0.000000 3 C 2.399378 1.362092 0.000000 4 C 1.391097 2.339603 1.447848 0.000000 5 H 1.083122 3.529440 3.354382 2.167291 0.000000 6 H 2.395113 1.091116 2.146798 2.554816 3.036896 7 C 3.951635 1.490911 2.514784 3.723301 4.877276 8 H 4.729428 2.150099 3.235315 4.457358 5.554384 9 H 4.087029 2.123495 3.242434 4.212938 4.958878 10 C 4.685196 2.496881 2.815811 4.169745 5.726744 11 H 5.738372 3.442606 3.891852 5.264185 6.765892 12 H 4.528811 2.883688 3.003104 4.144181 5.601256 13 C 4.832659 2.810282 2.517124 3.903828 5.843084 14 H 5.719607 3.878775 3.449755 4.737378 6.747313 15 H 5.296205 3.035265 2.942680 4.333135 6.223867 16 C 3.759393 2.509003 1.501741 2.614478 4.721288 17 H 4.277342 3.222402 2.142248 2.953877 5.101498 18 H 3.939184 3.243276 2.146836 2.873270 4.915787 19 C 2.354551 3.795756 2.674252 1.495965 2.714142 20 H 2.838276 4.442671 3.438749 2.185980 2.804809 21 H 3.292695 4.152248 2.843363 2.158537 3.786736 22 C 2.530302 4.541103 3.593049 2.422578 2.780018 23 H 3.610145 5.402172 4.323301 3.312236 3.870525 24 H 2.710303 5.118142 4.329215 2.983155 2.514841 25 C 2.360324 4.104274 3.451333 2.669873 2.922343 26 H 3.024564 4.074272 3.316778 2.947159 3.801212 27 H 3.191919 5.082557 4.532597 3.721278 3.524824 28 C 1.493314 3.109792 2.977963 2.394197 2.202789 29 H 2.172260 3.907863 3.996556 3.357083 2.452926 30 H 2.200485 2.678733 2.775165 2.761634 3.099343 6 7 8 9 10 6 H 0.000000 7 C 2.181718 0.000000 8 H 2.586891 1.108137 0.000000 9 H 2.449389 1.111069 1.769774 0.000000 10 C 3.475017 1.535661 2.186797 2.180050 0.000000 11 H 4.328424 2.181222 2.434181 2.608531 1.103789 12 H 3.819892 2.177045 3.081235 2.420658 1.106878 13 C 3.880995 2.512529 2.924203 3.466510 1.535921 14 H 4.961021 3.476486 3.865959 4.325331 2.181613 15 H 3.983244 2.721990 2.706345 3.790025 2.171046 16 C 3.500128 3.022142 3.658372 3.912698 2.536813 17 H 4.088102 3.873654 4.308626 4.850929 3.474004 18 H 4.205121 3.702202 4.502264 4.412144 2.973557 19 C 4.036219 5.116042 5.864938 5.627960 5.308370 20 H 4.491496 5.859924 6.493376 6.392166 6.202001 21 H 4.621751 5.323779 6.049241 5.969672 5.232124 22 C 4.719271 5.728690 6.640100 5.986943 5.862205 23 H 5.704236 6.501801 7.436765 6.803643 6.416161 24 H 5.071980 6.392144 7.257815 6.567183 6.719823 25 C 4.328022 5.024681 6.050818 5.050304 5.128606 26 H 4.556896 4.769962 5.837003 4.866715 4.553263 27 H 5.219253 5.916821 6.963898 5.795070 6.015035 28 C 3.085335 4.009726 4.982010 3.856325 4.516682 29 H 3.653973 4.699504 5.621315 4.324488 5.343247 30 H 2.880825 3.216219 4.258228 2.960060 3.619587 11 12 13 14 15 11 H 0.000000 12 H 1.770364 0.000000 13 C 2.184482 2.174967 0.000000 14 H 2.479347 2.553351 1.103937 0.000000 15 H 2.549155 3.087849 1.107341 1.769961 0.000000 16 C 3.498081 2.753501 1.542177 2.182652 2.179161 17 H 4.330823 3.819611 2.182784 2.629673 2.399706 18 H 3.905836 2.780118 2.185185 2.408663 3.070136 19 C 6.404565 5.159373 4.785362 5.406799 5.269488 20 H 7.291020 6.155101 5.613498 6.276243 5.944378 21 H 6.285496 5.103611 4.446786 4.889759 4.947595 22 C 6.945538 5.426539 5.627097 6.162641 6.314043 23 H 7.469289 5.905466 6.051294 6.415561 6.799123 24 H 7.808774 6.317646 6.557971 7.171153 7.173001 25 C 6.149738 4.497095 5.274597 5.809831 6.101148 26 H 5.526010 3.809889 4.654956 5.030745 5.594021 27 H 6.982439 5.276232 6.275082 6.754282 7.142362 28 C 5.506660 4.034887 4.974919 5.728132 5.671436 29 H 6.257055 4.829008 5.965977 6.732009 6.637973 30 H 4.540510 3.061481 4.314838 5.040006 5.070478 16 17 18 19 20 16 C 0.000000 17 H 1.108220 0.000000 18 H 1.108037 1.771660 0.000000 19 C 3.281577 3.304823 3.189732 0.000000 20 H 4.122342 3.938499 4.171817 1.103017 0.000000 21 H 2.907349 2.716278 2.674908 1.102123 1.771758 22 C 4.219618 4.514505 3.805462 1.575987 2.209699 23 H 4.629457 4.830413 4.009159 2.199205 2.757498 24 H 5.155546 5.403556 4.852295 2.187521 2.330961 25 C 4.141435 4.788552 3.656079 2.651051 3.508576 26 H 3.630899 4.361481 2.936508 2.971746 3.995531 27 H 5.202568 5.863023 4.637856 3.573094 4.300134 28 C 4.083727 4.860910 3.966284 3.151993 3.899400 29 H 5.160621 5.944424 5.049497 4.036434 4.635439 30 H 3.720929 4.665755 3.628387 3.752604 4.625387 21 22 23 24 25 21 H 0.000000 22 C 2.221875 0.000000 23 H 2.374122 1.102017 0.000000 24 H 3.031437 1.105683 1.770584 0.000000 25 C 3.222189 1.559204 2.179594 2.178320 0.000000 26 H 3.187306 2.175757 2.439821 3.072306 1.104458 27 H 4.148821 2.178585 2.524144 2.437149 1.101575 28 C 3.919174 2.652381 3.575897 2.979034 1.578367 29 H 4.894782 3.322247 4.222683 3.340380 2.231011 30 H 4.317355 3.446579 4.251331 3.972198 2.211134 26 27 28 29 30 26 H 0.000000 27 H 1.776822 0.000000 28 C 2.185108 2.199688 0.000000 29 H 2.981376 2.353374 1.099926 0.000000 30 H 2.298010 2.843644 1.102433 1.770202 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534238 0.6476420 0.5836717 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4640992641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000087 0.000369 0.000117 Rot= 1.000000 -0.000067 0.000030 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799550284600E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.71D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.64D-06 Max=4.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.10D-07 Max=6.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.37D-08 Max=8.98D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.43D-08 Max=1.39D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.55D-08 NDo= 93 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 0.004501824 0.000449261 -0.000793456 2 6 -0.001488736 -0.002142526 0.001405161 3 6 0.000108492 -0.002944735 -0.000006973 4 6 0.000486646 -0.001780891 -0.001087083 5 1 0.000572505 0.000291184 0.000111785 6 1 -0.000078278 -0.000390129 0.000373523 7 6 -0.004234426 0.001747366 -0.000920297 8 1 -0.000267808 0.000556849 -0.000160022 9 1 -0.000775062 0.000074929 -0.000224865 10 6 -0.002026698 0.001464222 0.000078326 11 1 -0.000195507 0.000296768 0.000019111 12 1 -0.000191279 -0.000052172 -0.000030013 13 6 0.001205557 0.001277866 0.000833729 14 1 0.000266502 0.000147092 0.000111460 15 1 0.000103144 0.000266065 0.000110511 16 6 0.001810270 -0.001862402 0.000224517 17 1 0.000283157 -0.000161409 0.000030412 18 1 0.000205490 -0.000255000 0.000008852 19 6 -0.001544039 0.000507162 -0.000120998 20 1 -0.000075309 0.000107044 0.000047501 21 1 -0.000305810 -0.000017021 -0.000075779 22 6 -0.001492079 0.002461155 0.001363494 23 1 -0.000406959 0.000263744 0.000194615 24 1 0.000041535 0.000437218 0.000228366 25 6 0.000404690 0.000133026 -0.000048506 26 1 -0.000049032 -0.000174013 0.000021236 27 1 0.000105370 0.000084485 -0.000043140 28 6 0.002608008 -0.000652640 -0.001340191 29 1 0.000265833 -0.000022331 -0.000045252 30 1 0.000161998 -0.000110167 -0.000266024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501824 RMS 0.001090689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 28 Maximum DWI gradient std dev = 0.003009700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 2.80554 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458830 -0.940590 -0.884377 2 6 0 -1.185784 -0.765655 -0.930192 3 6 0 -0.530530 0.367360 -0.555694 4 6 0 0.886592 0.326074 -0.855246 5 1 0 2.281381 -1.181184 -1.546820 6 1 0 -0.758883 -1.461504 -1.654114 7 6 0 -2.458540 -1.228449 -0.305996 8 1 0 -3.272501 -1.267836 -1.056983 9 1 0 -2.320586 -2.273345 0.045253 10 6 0 -2.856204 -0.329261 0.873670 11 1 0 -3.895965 -0.535447 1.181396 12 1 0 -2.219734 -0.555216 1.750593 13 6 0 -2.690606 1.145849 0.479457 14 1 0 -3.076838 1.803217 1.277831 15 1 0 -3.301289 1.356353 -0.419975 16 6 0 -1.212817 1.478461 0.189974 17 1 0 -1.147701 2.413184 -0.401806 18 1 0 -0.676408 1.676614 1.139110 19 6 0 1.958475 1.341717 -0.612410 20 1 0 2.530856 1.606266 -1.517366 21 1 0 1.542126 2.279635 -0.210548 22 6 0 2.908160 0.652346 0.440026 23 1 0 3.306918 1.419460 1.123355 24 1 0 3.774050 0.232163 -0.104203 25 6 0 2.258872 -0.484588 1.287203 26 1 0 1.548377 -0.025854 1.997494 27 1 0 3.045832 -0.975323 1.881605 28 6 0 1.476424 -1.581223 0.464292 29 1 0 2.002757 -2.546871 0.474237 30 1 0 0.484330 -1.750479 0.914333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.650790 0.000000 3 C 2.403398 1.361371 0.000000 4 C 1.390232 2.343551 1.449024 0.000000 5 H 1.083192 3.546001 3.359637 2.166919 0.000000 6 H 2.404600 1.091106 2.145558 2.557580 3.055045 7 C 3.970287 1.491210 2.515190 3.729360 4.899870 8 H 4.745774 2.150035 3.231650 4.458620 5.576114 9 H 4.113932 2.124241 3.246346 4.225384 4.990552 10 C 4.699359 2.496931 2.817290 4.174582 5.742762 11 H 5.753729 3.443383 3.893417 5.269059 6.783785 12 H 4.541302 2.880964 3.003917 4.149257 5.614696 13 C 4.840568 2.811663 2.518633 3.905100 5.851626 14 H 5.725025 3.879505 3.450679 4.737167 6.752467 15 H 5.305691 3.039507 2.945104 4.334661 6.234988 16 C 3.760816 2.508298 1.502026 2.613044 4.722243 17 H 4.274889 3.222679 2.142423 2.949573 5.097954 18 H 3.937448 3.241320 2.146575 2.871303 4.912203 19 C 2.352135 3.798469 2.673525 1.496474 2.709690 20 H 2.834852 4.447942 3.439736 2.186526 2.798746 21 H 3.291024 4.151286 2.841096 2.159112 3.782776 22 C 2.528249 4.544073 3.591275 2.422998 2.775291 23 H 3.607804 5.401495 4.318810 3.311847 3.865864 24 H 2.710031 5.126193 4.330304 2.985013 2.511326 25 C 2.358764 4.106275 3.450050 2.670284 2.918465 26 H 3.024887 4.073609 3.315906 2.949565 3.799242 27 H 3.189113 5.084952 4.531400 3.721063 3.518645 28 C 1.493194 3.114014 2.977450 2.393086 2.202852 29 H 2.172976 3.913048 3.996378 3.356659 2.455077 30 H 2.200212 2.676085 2.770589 2.757771 3.100123 6 7 8 9 10 6 H 0.000000 7 C 2.181873 0.000000 8 H 2.590819 1.108181 0.000000 9 H 2.446599 1.110952 1.769778 0.000000 10 C 3.474251 1.535672 2.186698 2.180051 0.000000 11 H 4.328855 2.181463 2.436277 2.606325 1.103772 12 H 3.814115 2.177116 3.081985 2.422875 1.106862 13 C 3.883551 2.511590 2.919781 3.466458 1.535831 14 H 4.962623 3.475889 3.862773 4.325451 2.181626 15 H 3.990896 2.721107 2.700551 3.788525 2.170925 16 C 3.500016 3.020791 3.652307 3.914606 2.536931 17 H 4.090558 3.871559 4.300458 4.851708 3.473733 18 H 4.201986 3.701854 4.498034 4.416109 2.974139 19 C 4.040698 5.119538 5.862638 5.640174 5.308648 20 H 4.500255 5.864904 6.492407 6.405439 6.203525 21 H 4.623273 5.321757 6.040003 5.976254 5.227540 22 C 4.722392 5.735452 6.642943 6.004606 5.863402 23 H 5.704825 6.503459 7.433988 6.816737 6.411274 24 H 5.081163 6.404631 7.267164 6.591244 6.725452 25 C 4.325802 5.034441 6.058446 5.070851 5.134115 26 H 4.551789 4.775740 5.840651 4.881735 4.555806 27 H 5.216660 5.928557 6.974395 5.818547 6.022238 28 C 3.081975 4.025138 4.996476 3.882256 4.528428 29 H 3.651651 4.717009 5.639938 4.353176 5.356009 30 H 2.868101 3.228344 4.269989 2.982656 3.630520 11 12 13 14 15 11 H 0.000000 12 H 1.770346 0.000000 13 C 2.184575 2.175116 0.000000 14 H 2.479843 2.553496 1.103952 0.000000 15 H 2.548909 3.087916 1.107350 1.769919 0.000000 16 C 3.498289 2.754135 1.542171 2.182539 2.179143 17 H 4.330578 3.820141 2.182503 2.629602 2.398992 18 H 3.906476 2.781517 2.184914 2.407766 3.069742 19 C 6.404371 5.161355 4.779592 5.398183 5.263304 20 H 7.292070 6.157895 5.609184 6.268823 5.939751 21 H 6.279732 5.102357 4.435944 4.876174 4.935077 22 C 6.946697 5.428728 5.620612 6.151960 6.308128 23 H 7.463682 5.902259 6.038192 6.397145 6.786329 24 H 7.814802 6.323424 6.554942 7.163302 7.171050 25 C 6.155957 4.503070 5.273340 5.805510 6.100731 26 H 5.528704 3.813115 4.652558 5.025538 5.592309 27 H 6.990875 5.283923 6.274720 6.750697 7.142824 28 C 5.520004 4.045843 4.980089 5.731359 5.677836 29 H 6.272226 4.839959 5.971923 6.735823 6.645877 30 H 4.553527 3.072450 4.319497 5.044086 5.075795 16 17 18 19 20 16 C 0.000000 17 H 1.108219 0.000000 18 H 1.108087 1.771743 0.000000 19 C 3.274082 3.292526 3.181601 0.000000 20 H 4.116604 3.927769 4.165135 1.102973 0.000000 21 H 2.896896 2.699923 2.665915 1.102058 1.771662 22 C 4.210396 4.501026 3.793015 1.576310 2.209910 23 H 4.615483 4.812196 3.991649 2.199368 2.758727 24 H 5.148655 5.391573 4.841368 2.187624 2.330391 25 C 4.136435 4.780645 3.648094 2.652199 3.508739 26 H 3.626883 4.355959 2.929997 2.974900 3.997914 27 H 5.197957 5.855054 4.630241 3.573672 4.299163 28 C 4.082760 4.857102 3.962772 3.152022 3.898574 29 H 5.159846 5.940957 5.045572 4.037806 4.636153 30 H 3.719013 4.661742 3.625300 3.750431 4.622680 21 22 23 24 25 21 H 0.000000 22 C 2.222018 0.000000 23 H 2.373539 1.102003 0.000000 24 H 3.030667 1.105670 1.770532 0.000000 25 C 3.224579 1.559456 2.179597 2.178418 0.000000 26 H 3.192298 2.175930 2.438343 3.072022 1.104424 27 H 4.151264 2.178626 2.525489 2.435520 1.101563 28 C 3.919943 2.653165 3.576195 2.981718 1.578612 29 H 4.896557 3.325043 4.225396 3.345908 2.231484 30 H 4.315799 3.445793 4.249613 3.973733 2.211451 26 27 28 29 30 26 H 0.000000 27 H 1.776877 0.000000 28 C 2.185190 2.199758 0.000000 29 H 2.980319 2.353392 1.099819 0.000000 30 H 2.297775 2.845659 1.102468 1.770182 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536552 0.6467958 0.5830227 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3943397045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000088 0.000375 0.000102 Rot= 1.000000 -0.000070 0.000029 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793596395663E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.69D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.61D-06 Max=4.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.96D-07 Max=6.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.10D-08 Max=8.77D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.41D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.60D-08 NDo= 93 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 0.004094270 0.000316845 -0.000813529 2 6 -0.001352904 -0.002149099 0.001403594 3 6 0.000130416 -0.002870504 0.000052625 4 6 0.000433030 -0.001738116 -0.000972559 5 1 0.000507729 0.000259874 0.000078412 6 1 -0.000077381 -0.000377134 0.000356684 7 6 -0.004035488 0.001727719 -0.000933534 8 1 -0.000242141 0.000548694 -0.000162243 9 1 -0.000757144 0.000081611 -0.000223146 10 6 -0.001957219 0.001469255 -0.000003894 11 1 -0.000190881 0.000294762 0.000003810 12 1 -0.000193222 -0.000049588 -0.000031915 13 6 0.001240333 0.001287269 0.000807875 14 1 0.000267951 0.000142165 0.000112109 15 1 0.000106785 0.000269282 0.000109899 16 6 0.001806424 -0.001797875 0.000222972 17 1 0.000281674 -0.000157620 0.000028394 18 1 0.000203244 -0.000246315 0.000009041 19 6 -0.001585250 0.000485127 -0.000093877 20 1 -0.000081485 0.000099767 0.000046298 21 1 -0.000303531 -0.000015512 -0.000077324 22 6 -0.001542841 0.002468279 0.001363298 23 1 -0.000413408 0.000262660 0.000192929 24 1 0.000034236 0.000440000 0.000228607 25 6 0.000400995 0.000159529 -0.000060605 26 1 -0.000051711 -0.000173990 0.000017106 27 1 0.000104802 0.000092145 -0.000039870 28 6 0.002695174 -0.000678358 -0.001317168 29 1 0.000294781 -0.000013505 -0.000058832 30 1 0.000182762 -0.000137368 -0.000245157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094270 RMS 0.001057845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 28 Maximum DWI gradient std dev = 0.003091725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 2.98090 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467995 -0.939996 -0.886286 2 6 0 -1.188780 -0.770619 -0.926905 3 6 0 -0.530223 0.360711 -0.555500 4 6 0 0.887529 0.322062 -0.857402 5 1 0 2.295133 -1.174430 -1.545310 6 1 0 -0.760761 -1.472113 -1.644664 7 6 0 -2.467767 -1.224386 -0.308165 8 1 0 -3.279578 -1.252689 -1.062047 9 1 0 -2.341329 -2.271845 0.039376 10 6 0 -2.860710 -0.325817 0.873573 11 1 0 -3.901370 -0.527305 1.181328 12 1 0 -2.225045 -0.556604 1.749803 13 6 0 -2.687673 1.148871 0.481317 14 1 0 -3.069426 1.807225 1.281059 15 1 0 -3.298375 1.363920 -0.417037 16 6 0 -1.208590 1.474325 0.190501 17 1 0 -1.139865 2.408918 -0.401081 18 1 0 -0.670736 1.669899 1.139420 19 6 0 1.954725 1.342827 -0.612617 20 1 0 2.528556 1.608951 -1.516147 21 1 0 1.533625 2.279372 -0.212670 22 6 0 2.904474 0.658118 0.443205 23 1 0 3.295472 1.427064 1.128942 24 1 0 3.775252 0.244275 -0.098051 25 6 0 2.259803 -0.484198 1.287046 26 1 0 1.546757 -0.030620 1.998049 27 1 0 3.048799 -0.972700 1.880578 28 6 0 1.482819 -1.582849 0.461236 29 1 0 2.011357 -2.547180 0.472414 30 1 0 0.489566 -1.754670 0.907813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662479 0.000000 3 C 2.407102 1.360715 0.000000 4 C 1.389448 2.347305 1.450056 0.000000 5 H 1.083248 3.561339 3.364375 2.166577 0.000000 6 H 2.413637 1.091087 2.144451 2.560412 3.071966 7 C 3.988148 1.491493 2.515508 3.735127 4.921202 8 H 4.761105 2.149905 3.227786 4.459429 5.596165 9 H 4.140245 2.125029 3.250282 4.237699 5.021188 10 C 4.712962 2.496983 2.818641 4.179153 5.757938 11 H 5.768485 3.444124 3.894839 5.273651 6.800733 12 H 4.553515 2.878265 3.004714 4.154237 5.627742 13 C 4.848019 2.813221 2.520074 3.906130 5.859462 14 H 5.729992 3.880363 3.451507 4.736689 6.757006 15 H 5.314745 3.044112 2.947586 4.336033 6.245283 16 C 3.761985 2.507741 1.502277 2.611422 4.722819 17 H 4.272188 3.223095 2.142583 2.945085 5.094002 18 H 3.935634 3.239475 2.146270 2.869173 4.908601 19 C 2.350124 3.800928 2.672599 1.496926 2.705989 20 H 2.831721 4.452880 3.440505 2.187006 2.793304 21 H 3.289742 4.150189 2.838709 2.159672 3.779494 22 C 2.526853 4.546780 3.589291 2.423340 2.771953 23 H 3.606077 5.400447 4.313977 3.311311 3.862652 24 H 2.710580 5.134064 4.331274 2.986906 2.509589 25 C 2.357559 4.108082 3.448636 2.670552 2.915461 26 H 3.025320 4.072605 3.314755 2.951706 3.797863 27 H 3.186777 5.087226 4.530106 3.720757 3.513605 28 C 1.493083 3.118347 2.977166 2.392041 2.202927 29 H 2.173557 3.918563 3.996507 3.356181 2.456864 30 H 2.199957 2.674208 2.766964 2.754483 3.100736 6 7 8 9 10 6 H 0.000000 7 C 2.182078 0.000000 8 H 2.594615 1.108231 0.000000 9 H 2.444127 1.110829 1.769780 0.000000 10 C 3.473514 1.535688 2.186588 2.180062 0.000000 11 H 4.329239 2.181680 2.438347 2.604074 1.103759 12 H 3.808502 2.177172 3.082705 2.425105 1.106847 13 C 3.886173 2.510774 2.915444 3.466492 1.535744 14 H 4.964257 3.475384 3.859713 4.325589 2.181622 15 H 3.998705 2.720495 2.695002 3.787221 2.170814 16 C 3.499983 3.019476 3.646159 3.916597 2.537046 17 H 4.092997 3.869477 4.292157 4.852532 3.473445 18 H 4.198985 3.701582 4.493778 4.420218 2.974818 19 C 4.045105 5.122666 5.859746 5.652171 5.308630 20 H 4.508778 5.869434 6.490732 6.418412 6.204697 21 H 4.624766 5.319453 6.030243 5.982674 5.222750 22 C 4.725572 5.741894 6.645259 6.022144 5.864358 23 H 5.705362 6.504643 7.430531 6.829540 6.405965 24 H 5.090522 6.416883 7.276044 6.615309 6.730902 25 C 4.323738 5.044055 6.065770 5.091442 5.139620 26 H 4.546636 4.781223 5.843898 4.896602 4.558218 27 H 5.214355 5.940239 6.984683 5.842199 6.029496 28 C 3.079079 4.040742 5.010970 3.908554 4.540528 29 H 3.649991 4.735149 5.659000 4.382832 5.369583 30 H 2.856273 3.241237 4.282380 3.005931 3.642409 11 12 13 14 15 11 H 0.000000 12 H 1.770335 0.000000 13 C 2.184637 2.175253 0.000000 14 H 2.480345 2.553506 1.103972 0.000000 15 H 2.548550 3.087984 1.107358 1.769878 0.000000 16 C 3.498475 2.754865 1.542136 2.182396 2.179104 17 H 4.330281 3.820764 2.182213 2.629607 2.398216 18 H 3.907232 2.783121 2.184630 2.406789 3.069311 19 C 6.403864 5.163269 4.773486 5.389227 5.256782 20 H 7.292729 6.160582 5.604514 6.261076 5.934746 21 H 6.273742 5.101143 4.424818 4.862328 4.922199 22 C 6.947630 5.430903 5.613769 6.140841 6.301866 23 H 7.457669 5.898857 6.024520 6.378055 6.772951 24 H 7.820656 6.329260 6.551592 7.155024 7.168790 25 C 6.162230 4.509240 5.271967 5.800977 6.100228 26 H 5.531348 3.816382 4.649954 5.020049 5.590410 27 H 6.999441 5.291849 6.274242 6.746858 7.143210 28 C 5.533732 4.057319 4.985549 5.734775 5.684596 29 H 6.288306 4.851929 5.978441 6.740112 6.654404 30 H 4.567444 3.084383 4.325193 5.049043 5.082256 16 17 18 19 20 16 C 0.000000 17 H 1.108221 0.000000 18 H 1.108145 1.771828 0.000000 19 C 3.266321 3.279907 3.173272 0.000000 20 H 4.110599 3.916712 4.158271 1.102936 0.000000 21 H 2.886242 2.683250 2.656843 1.101998 1.771554 22 C 4.200875 4.487181 3.780283 1.576582 2.210080 23 H 4.601030 4.793456 3.973649 2.199484 2.760025 24 H 5.141494 5.379208 4.830170 2.187673 2.329718 25 C 4.131340 4.772592 3.640053 2.653264 3.508758 26 H 3.622710 4.350300 2.923403 2.977981 4.000211 27 H 5.193232 5.846898 4.622509 3.574169 4.298059 28 C 4.082070 4.853480 3.959558 3.152052 3.897588 29 H 5.159461 5.937685 5.042051 4.038893 4.636301 30 H 3.718156 4.658724 3.623205 3.748718 4.620282 21 22 23 24 25 21 H 0.000000 22 C 2.222131 0.000000 23 H 2.372858 1.101996 0.000000 24 H 3.029794 1.105657 1.770506 0.000000 25 C 3.227042 1.559665 2.179571 2.178474 0.000000 26 H 3.197424 2.176074 2.436841 3.071708 1.104397 27 H 4.153723 2.178632 2.526791 2.433872 1.101558 28 C 3.920903 2.653933 3.576468 2.984364 1.578829 29 H 4.898283 3.327528 4.227836 3.350966 2.231871 30 H 4.314979 3.445169 4.247993 3.975333 2.211709 26 27 28 29 30 26 H 0.000000 27 H 1.776920 0.000000 28 C 2.185245 2.199797 0.000000 29 H 2.979344 2.353337 1.099733 0.000000 30 H 2.297524 2.847354 1.102500 1.770168 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537843 0.6460144 0.5824031 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3275436586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000088 0.000378 0.000087 Rot= 1.000000 -0.000072 0.000028 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.787807381224E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=4.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.84D-07 Max=6.22D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.88D-08 Max=8.59D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.64D-08 NDo= 93 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 0.003749185 0.000207090 -0.000824542 2 6 -0.001238863 -0.002133667 0.001396335 3 6 0.000145234 -0.002791930 0.000112832 4 6 0.000384152 -0.001701101 -0.000866721 5 1 0.000453740 0.000234367 0.000051341 6 1 -0.000075832 -0.000363847 0.000341935 7 6 -0.003843049 0.001703843 -0.000941261 8 1 -0.000218429 0.000537250 -0.000163041 9 1 -0.000736113 0.000087867 -0.000220256 10 6 -0.001891226 0.001468280 -0.000078020 11 1 -0.000186183 0.000291763 -0.000009878 12 1 -0.000194536 -0.000046822 -0.000033575 13 6 0.001261238 0.001289521 0.000781251 14 1 0.000267136 0.000136914 0.000112000 15 1 0.000109712 0.000270755 0.000108623 16 6 0.001791045 -0.001729899 0.000226687 17 1 0.000278679 -0.000153579 0.000026659 18 1 0.000199701 -0.000236906 0.000009733 19 6 -0.001615666 0.000459413 -0.000078630 20 1 -0.000086647 0.000092131 0.000044144 21 1 -0.000300058 -0.000014354 -0.000079449 22 6 -0.001585252 0.002458241 0.001351307 23 1 -0.000417608 0.000259750 0.000189805 24 1 0.000026925 0.000439985 0.000227530 25 6 0.000392167 0.000179922 -0.000071751 26 1 -0.000054414 -0.000173267 0.000012606 27 1 0.000103288 0.000098865 -0.000036358 28 6 0.002762921 -0.000704181 -0.001292335 29 1 0.000318627 -0.000005941 -0.000069717 30 1 0.000200126 -0.000160464 -0.000227254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843049 RMS 0.001027436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.003188547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15627 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476652 -0.939627 -0.888267 2 6 0 -1.191604 -0.775666 -0.923552 3 6 0 -0.529876 0.354073 -0.555158 4 6 0 0.888380 0.318023 -0.859374 5 1 0 2.307793 -1.168129 -1.544407 6 1 0 -0.762656 -1.482616 -1.635338 7 6 0 -2.476793 -1.220271 -0.310404 8 1 0 -3.286214 -1.237479 -1.067268 9 1 0 -2.362019 -2.270157 0.033441 10 6 0 -2.865187 -0.322286 0.873306 11 1 0 -3.906793 -0.519038 1.180888 12 1 0 -2.230530 -0.557953 1.748951 13 6 0 -2.684624 1.151974 0.483163 14 1 0 -3.061861 1.811195 1.284366 15 1 0 -3.295313 1.371718 -0.414070 16 6 0 -1.204295 1.470241 0.191056 17 1 0 -1.131917 2.404655 -0.400381 18 1 0 -0.665025 1.663273 1.139764 19 6 0 1.950811 1.343902 -0.612806 20 1 0 2.526057 1.611486 -1.514965 21 1 0 1.525005 2.279133 -0.214919 22 6 0 2.900594 0.664007 0.446430 23 1 0 3.283625 1.434792 1.134593 24 1 0 3.776299 0.256680 -0.091785 25 6 0 2.260733 -0.483755 1.286859 26 1 0 1.545005 -0.035483 1.998498 27 1 0 3.051801 -0.969829 1.879628 28 6 0 1.489533 -1.584579 0.458155 29 1 0 2.020816 -2.547311 0.470263 30 1 0 0.495395 -1.759584 0.901585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.673521 0.000000 3 C 2.410555 1.360113 0.000000 4 C 1.388733 2.350873 1.450964 0.000000 5 H 1.083295 3.575649 3.368691 2.166253 0.000000 6 H 2.422283 1.091061 2.143456 2.563267 3.087851 7 C 4.005299 1.491756 2.515740 3.740602 4.941431 8 H 4.775526 2.149725 3.223770 4.459825 5.614747 9 H 4.165963 2.125844 3.254194 4.249810 5.050862 10 C 4.726078 2.497024 2.819866 4.183472 5.772391 11 H 5.782713 3.444819 3.896119 5.277975 6.816863 12 H 4.565500 2.875593 3.005483 4.159121 5.640469 13 C 4.855083 2.814916 2.521447 3.906948 5.866698 14 H 5.734584 3.881316 3.452246 4.735989 6.761029 15 H 5.323423 3.049004 2.950110 4.337264 6.254861 16 C 3.762961 2.507311 1.502500 2.609655 4.723091 17 H 4.269295 3.223618 2.142731 2.940460 5.089713 18 H 3.933799 3.237743 2.145933 2.866935 4.905023 19 C 2.348448 3.803143 2.671496 1.497325 2.702890 20 H 2.828812 4.457496 3.441082 2.187427 2.788327 21 H 3.288791 4.148966 2.836222 2.160224 3.776759 22 C 2.525998 4.549240 3.587111 2.423600 2.769760 23 H 3.604855 5.399051 4.308828 3.310631 3.860633 24 H 2.711809 5.141753 4.332129 2.988818 2.509323 25 C 2.356645 4.109715 3.447098 2.670677 2.913185 26 H 3.025816 4.071274 3.313313 2.953567 3.796960 27 H 3.184847 5.089400 4.528720 3.720361 3.509542 28 C 1.492978 3.122811 2.977111 2.391059 2.203005 29 H 2.174022 3.924422 3.996943 3.355665 2.458331 30 H 2.199719 2.673047 2.764204 2.751701 3.101206 6 7 8 9 10 6 H 0.000000 7 C 2.182325 0.000000 8 H 2.598296 1.108288 0.000000 9 H 2.441927 1.110704 1.769780 0.000000 10 C 3.472794 1.535707 2.186474 2.180081 0.000000 11 H 4.329574 2.181875 2.440386 2.601803 1.103749 12 H 3.803034 2.177212 3.083394 2.427325 1.106835 13 C 3.888840 2.510077 2.911225 3.466599 1.535662 14 H 4.965905 3.474965 3.856803 4.325740 2.181603 15 H 4.006629 2.720134 2.689733 3.786101 2.170713 16 C 3.500018 3.018207 3.639988 3.918641 2.537160 17 H 4.095406 3.867413 4.283792 4.853373 3.473142 18 H 4.196111 3.701394 4.489542 4.424434 2.975594 19 C 4.049405 5.125437 5.856321 5.663882 5.308347 20 H 4.517034 5.873528 6.488415 6.431019 6.205548 21 H 4.626201 5.316891 6.020040 5.988879 5.217796 22 C 4.728758 5.748008 6.647069 6.039451 5.865085 23 H 5.705802 6.505367 7.426440 6.841965 6.400272 24 H 5.099982 6.428868 7.284447 6.639242 6.736166 25 C 4.321787 5.053500 6.072779 5.111960 5.145110 26 H 4.541395 4.786399 5.846742 4.911218 4.560495 27 H 5.212295 5.951833 6.994731 5.865893 6.036782 28 C 3.076600 4.056495 5.025451 3.935080 4.552946 29 H 3.648952 4.753837 5.678401 4.413261 5.383884 30 H 2.845239 3.254793 4.295293 3.029715 3.655152 11 12 13 14 15 11 H 0.000000 12 H 1.770330 0.000000 13 C 2.184673 2.175378 0.000000 14 H 2.480847 2.553392 1.103995 0.000000 15 H 2.548089 3.088050 1.107364 1.769837 0.000000 16 C 3.498642 2.755679 1.542075 2.182230 2.179046 17 H 4.329934 3.821469 2.181917 2.629687 2.397380 18 H 3.908098 2.784916 2.184338 2.405746 3.068847 19 C 6.403078 5.165128 4.767100 5.380010 5.249961 20 H 7.293032 6.163175 5.599542 6.253077 5.929402 21 H 6.267572 5.099988 4.413478 4.848315 4.909025 22 C 6.948348 5.433063 5.606614 6.129359 6.295282 23 H 7.451289 5.895283 6.010353 6.358404 6.759050 24 H 7.826323 6.335134 6.547950 7.146380 7.166232 25 C 6.168538 4.515582 5.270493 5.796276 6.099639 26 H 5.533933 3.819674 4.647156 5.014322 5.588326 27 H 7.008101 5.299974 6.273654 6.742795 7.143511 28 C 5.547797 4.069273 4.991286 5.738388 5.691680 29 H 6.305191 4.864826 5.985486 6.744846 6.663488 30 H 4.582164 3.097194 4.331832 5.054805 5.089742 16 17 18 19 20 16 C 0.000000 17 H 1.108226 0.000000 18 H 1.108206 1.771915 0.000000 19 C 3.258351 3.267037 3.164821 0.000000 20 H 4.104386 3.905405 4.151298 1.102906 0.000000 21 H 2.875448 2.666343 2.647769 1.101944 1.771434 22 C 4.191103 4.473040 3.767344 1.576809 2.210219 23 H 4.586169 4.774284 3.955258 2.199559 2.761392 24 H 5.134106 5.366527 4.818773 2.187675 2.328958 25 C 4.126173 4.764427 3.632000 2.654262 3.508653 26 H 3.618384 4.344515 2.916749 2.980988 4.002423 27 H 5.188407 5.838585 4.614695 3.574598 4.296842 28 C 4.081664 4.850059 3.956672 3.152100 3.896462 29 H 5.159460 5.934620 5.038947 4.039737 4.635946 30 H 3.718275 4.656623 3.622051 3.747430 4.618161 21 22 23 24 25 21 H 0.000000 22 C 2.222220 0.000000 23 H 2.372096 1.101994 0.000000 24 H 3.028829 1.105645 1.770502 0.000000 25 C 3.229579 1.559839 2.179521 2.178495 0.000000 26 H 3.202665 2.176194 2.435331 3.071370 1.104375 27 H 4.156198 2.178609 2.528046 2.432219 1.101558 28 C 3.922060 2.654688 3.576721 2.986966 1.579023 29 H 4.899986 3.329736 4.230031 3.355590 2.232186 30 H 4.314847 3.444697 4.246475 3.976987 2.211921 26 27 28 29 30 26 H 0.000000 27 H 1.776954 0.000000 28 C 2.185276 2.199814 0.000000 29 H 2.978452 2.353229 1.099664 0.000000 30 H 2.297264 2.848770 1.102527 1.770159 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538260 0.6452917 0.5818093 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2635499451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000086 0.000381 0.000073 Rot= 1.000000 -0.000074 0.000027 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.782173469209E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.65D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.54D-06 Max=4.11D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.73D-07 Max=5.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.69D-08 Max=8.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.38D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.66D-08 NDo= 93 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 0.003457152 0.000117682 -0.000827667 2 6 -0.001143030 -0.002101612 0.001384515 3 6 0.000154907 -0.002710559 0.000171197 4 6 0.000340225 -0.001667669 -0.000770267 5 1 0.000408721 0.000213693 0.000029615 6 1 -0.000074073 -0.000350380 0.000328664 7 6 -0.003658401 0.001676801 -0.000943432 8 1 -0.000196656 0.000523441 -0.000162650 9 1 -0.000712979 0.000093592 -0.000216407 10 6 -0.001829668 0.001462281 -0.000143608 11 1 -0.000181552 0.000287973 -0.000022022 12 1 -0.000195417 -0.000043912 -0.000034904 13 6 0.001269831 0.001285279 0.000754106 14 1 0.000264439 0.000131524 0.000111195 15 1 0.000111957 0.000270673 0.000106777 16 6 0.001766020 -0.001661230 0.000234285 17 1 0.000274462 -0.000149403 0.000025282 18 1 0.000195104 -0.000227239 0.000010836 19 6 -0.001635149 0.000431149 -0.000072814 20 1 -0.000090729 0.000084299 0.000041301 21 1 -0.000295460 -0.000013468 -0.000081964 22 6 -0.001619038 0.002433958 0.001330368 23 1 -0.000419813 0.000255330 0.000185617 24 1 0.000019810 0.000437651 0.000225472 25 6 0.000379569 0.000194923 -0.000081865 26 1 -0.000057032 -0.000171971 0.000007903 27 1 0.000100995 0.000104621 -0.000032702 28 6 0.002813460 -0.000728256 -0.001266507 29 1 0.000337856 0.000000585 -0.000078341 30 1 0.000214489 -0.000179755 -0.000211984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658401 RMS 0.000998795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.003285987 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.33164 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484879 -0.939446 -0.890303 2 6 0 -1.194285 -0.780757 -0.920144 3 6 0 -0.529498 0.347460 -0.554666 4 6 0 0.889150 0.313953 -0.861173 5 1 0 2.319539 -1.162191 -1.544015 6 1 0 -0.764562 -1.492993 -1.626121 7 6 0 -2.485619 -1.216115 -0.312702 8 1 0 -3.292423 -1.222279 -1.072612 9 1 0 -2.382578 -2.268277 0.027473 10 6 0 -2.869639 -0.318681 0.872879 11 1 0 -3.912233 -0.510669 1.180100 12 1 0 -2.236182 -0.559255 1.748045 13 6 0 -2.681485 1.155143 0.484993 14 1 0 -3.054194 1.815115 1.287731 15 1 0 -3.292117 1.379708 -0.411091 16 6 0 -1.199956 1.466215 0.191649 17 1 0 -1.123891 2.400402 -0.399698 18 1 0 -0.659307 1.656750 1.140153 19 6 0 1.946755 1.344934 -0.612995 20 1 0 2.523384 1.613858 -1.513840 21 1 0 1.516301 2.278910 -0.217307 22 6 0 2.896535 0.669980 0.449683 23 1 0 3.271422 1.442596 1.140275 24 1 0 3.777188 0.269318 -0.085428 25 6 0 2.261654 -0.483269 1.286643 26 1 0 1.543122 -0.040427 1.998830 27 1 0 3.054813 -0.966727 1.878764 28 6 0 1.496535 -1.586411 0.455054 29 1 0 2.031044 -2.547286 0.467829 30 1 0 0.501755 -1.765149 0.895604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684025 0.000000 3 C 2.413813 1.359555 0.000000 4 C 1.388074 2.354266 1.451768 0.000000 5 H 1.083333 3.589104 3.372665 2.165937 0.000000 6 H 2.430603 1.091030 2.142554 2.566118 3.102878 7 C 4.021819 1.492001 2.515894 3.745797 4.960704 8 H 4.789138 2.149505 3.219643 4.459850 5.632047 9 H 4.191102 2.126672 3.258047 4.261667 5.079657 10 C 4.738775 2.497050 2.820973 4.187560 5.786230 11 H 5.796485 3.445463 3.897268 5.282052 6.832296 12 H 4.577305 2.872950 3.006224 4.163918 5.652945 13 C 4.861824 2.816715 2.522755 3.907582 5.873427 14 H 5.738870 3.882335 3.452902 4.735107 6.764624 15 H 5.331774 3.054119 2.952662 4.338364 6.263821 16 C 3.763796 2.506990 1.502702 2.607778 4.723123 17 H 4.266258 3.224220 2.142869 2.935739 5.085149 18 H 3.931986 3.236118 2.145577 2.864634 4.901500 19 C 2.347045 3.805132 2.670241 1.497679 2.700267 20 H 2.826066 4.461807 3.441492 2.187796 2.783686 21 H 3.288118 4.147627 2.833655 2.160772 3.774456 22 C 2.525586 4.551469 3.584751 2.423777 2.768502 23 H 3.604041 5.397330 4.303388 3.309812 3.859587 24 H 2.713598 5.149267 4.332878 2.990742 2.510265 25 C 2.355965 4.111194 3.445440 2.670663 2.911512 26 H 3.026337 4.069630 3.311578 2.955145 3.796435 27 H 3.183264 5.091493 4.527246 3.719878 3.506315 28 C 1.492878 3.127420 2.977281 2.390137 2.203082 29 H 2.174389 3.930628 3.997677 3.355124 2.459518 30 H 2.199496 2.672549 2.762224 2.749364 3.101554 6 7 8 9 10 6 H 0.000000 7 C 2.182606 0.000000 8 H 2.601872 1.108347 0.000000 9 H 2.439961 1.110577 1.769778 0.000000 10 C 3.472083 1.535728 2.186360 2.180107 0.000000 11 H 4.329858 2.182049 2.442389 2.599534 1.103742 12 H 3.797700 2.177237 3.084048 2.429519 1.106825 13 C 3.891532 2.509491 2.907149 3.466768 1.535583 14 H 4.967548 3.474625 3.854055 4.325900 2.181570 15 H 4.014629 2.720003 2.684763 3.785155 2.170620 16 C 3.500110 3.016984 3.633837 3.920712 2.537276 17 H 4.097775 3.865367 4.275414 4.854208 3.472823 18 H 4.193355 3.701291 4.485358 4.428720 2.976463 19 C 4.053578 5.127873 5.852420 5.675264 5.307833 20 H 4.525011 5.877210 6.485520 6.443220 6.206113 21 H 4.627563 5.314100 6.009467 5.994838 5.212720 22 C 4.731918 5.753796 6.648400 6.056455 5.865604 23 H 5.706120 6.505645 7.421758 6.853950 6.394235 24 H 5.109498 6.440568 7.292379 6.662947 6.741247 25 C 4.319921 5.062763 6.079473 5.132315 5.150579 26 H 4.536036 4.791260 5.849189 4.925514 4.562636 27 H 5.210451 5.963313 7.004522 5.889528 6.044080 28 C 3.074504 4.072361 5.039888 3.961728 4.565654 29 H 3.648503 4.772996 5.698061 4.444303 5.398838 30 H 2.834911 3.268921 4.308639 3.053878 3.668663 11 12 13 14 15 11 H 0.000000 12 H 1.770330 0.000000 13 C 2.184685 2.175490 0.000000 14 H 2.481348 2.553168 1.104022 0.000000 15 H 2.547540 3.088114 1.107369 1.769798 0.000000 16 C 3.498793 2.756567 1.541994 2.182047 2.178971 17 H 4.329544 3.822245 2.181615 2.629838 2.396487 18 H 3.909070 2.786887 2.184044 2.404650 3.068354 19 C 6.402046 5.166953 4.760483 5.370598 5.242876 20 H 7.293017 6.165694 5.594320 6.244893 5.923760 21 H 6.261268 5.098913 4.401986 4.834218 4.895609 22 C 6.948867 5.435213 5.599190 6.117584 6.288406 23 H 7.444577 5.891561 5.995759 6.338291 6.744682 24 H 7.831803 6.341039 6.544045 7.137425 7.163386 25 C 6.174867 4.522079 5.268934 5.791443 6.098964 26 H 5.536455 3.822984 4.644178 5.008394 5.586057 27 H 7.016826 5.308271 6.272961 6.738541 7.143718 28 C 5.562166 4.081673 4.997286 5.742201 5.699058 29 H 6.322791 4.878570 5.993013 6.749995 6.673067 30 H 4.597602 3.110810 4.339323 5.061307 5.098141 16 17 18 19 20 16 C 0.000000 17 H 1.108234 0.000000 18 H 1.108271 1.772004 0.000000 19 C 3.250223 3.253978 3.156313 0.000000 20 H 4.098018 3.893916 4.144279 1.102880 0.000000 21 H 2.864571 2.649271 2.638759 1.101894 1.771302 22 C 4.181125 4.458658 3.754261 1.577000 2.210333 23 H 4.570960 4.754754 3.936559 2.199599 2.762829 24 H 5.126528 5.353583 4.807234 2.187638 2.328126 25 C 4.120952 4.756177 3.623969 2.655204 3.508439 26 H 3.613910 4.338610 2.910056 2.983919 4.004550 27 H 5.183495 5.830138 4.606828 3.574973 4.295532 28 C 4.081541 4.846846 3.954126 3.152175 3.895213 29 H 5.159828 5.931765 5.036261 4.040378 4.635140 30 H 3.719286 4.655356 3.621775 3.746533 4.616285 21 22 23 24 25 21 H 0.000000 22 C 2.222291 0.000000 23 H 2.371266 1.101996 0.000000 24 H 3.027782 1.105633 1.770517 0.000000 25 C 3.232189 1.559986 2.179452 2.178487 0.000000 26 H 3.208007 2.176295 2.433824 3.071014 1.104359 27 H 4.158689 2.178562 2.529254 2.430573 1.101563 28 C 3.923413 2.655434 3.576960 2.989520 1.579199 29 H 4.901687 3.331696 4.232007 3.359817 2.232443 30 H 4.315354 3.444367 4.245062 3.978686 2.212097 26 27 28 29 30 26 H 0.000000 27 H 1.776980 0.000000 28 C 2.185287 2.199816 0.000000 29 H 2.977645 2.353084 1.099610 0.000000 30 H 2.297001 2.849945 1.102551 1.770157 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537944 0.6446210 0.5812372 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2021147984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000085 0.000383 0.000061 Rot= 1.000000 -0.000075 0.000027 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.776688166468E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.63D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.51D-06 Max=4.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.63D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.53D-08 Max=8.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.37D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.66D-08 NDo= 93 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 0.003208865 0.000045979 -0.000824343 2 6 -0.001062164 -0.002057368 0.001369015 3 6 0.000160963 -0.002627576 0.000226050 4 6 0.000301135 -0.001636015 -0.000683199 5 1 0.000370988 0.000196916 0.000012277 6 1 -0.000072362 -0.000336847 0.000316439 7 6 -0.003481975 0.001647358 -0.000940251 8 1 -0.000176726 0.000507980 -0.000161266 9 1 -0.000688515 0.000098734 -0.000211780 10 6 -0.001772866 0.001452110 -0.000200720 11 1 -0.000177073 0.000283551 -0.000032746 12 1 -0.000196002 -0.000040895 -0.000035855 13 6 0.001267795 0.001275255 0.000726559 14 1 0.000260202 0.000126106 0.000109756 15 1 0.000113576 0.000269221 0.000104446 16 6 0.001733119 -0.001593759 0.000244623 17 1 0.000269284 -0.000145177 0.000024299 18 1 0.000189674 -0.000217674 0.000012261 19 6 -0.001643947 0.000401253 -0.000074186 20 1 -0.000093716 0.000076393 0.000037997 21 1 -0.000289824 -0.000012788 -0.000084702 22 6 -0.001644243 0.002398059 0.001302937 23 1 -0.000420270 0.000249695 0.000180675 24 1 0.000013037 0.000433417 0.000222709 25 6 0.000364410 0.000205359 -0.000090888 26 1 -0.000059463 -0.000170203 0.000003138 27 1 0.000098068 0.000109423 -0.000028987 28 6 0.002848779 -0.000749199 -0.001240224 29 1 0.000353002 0.000006286 -0.000085093 30 1 0.000226247 -0.000195595 -0.000198940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481975 RMS 0.000971383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 27 Maximum DWI gradient std dev = 0.003378732 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.50703 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492748 -0.939423 -0.892381 2 6 0 -1.196848 -0.785864 -0.916688 3 6 0 -0.529095 0.340881 -0.554027 4 6 0 0.889847 0.309852 -0.862812 5 1 0 2.330522 -1.156538 -1.544053 6 1 0 -0.766480 -1.503232 -1.616998 7 6 0 -2.494247 -1.211923 -0.315047 8 1 0 -3.298223 -1.207143 -1.078048 9 1 0 -2.402954 -2.266204 0.021492 10 6 0 -2.874074 -0.315009 0.872305 11 1 0 -3.917691 -0.502216 1.178987 12 1 0 -2.242000 -0.560502 1.747095 13 6 0 -2.678277 1.158367 0.486802 14 1 0 -3.046466 1.818981 1.291137 15 1 0 -3.288798 1.387856 -0.408114 16 6 0 -1.195591 1.462248 0.192286 17 1 0 -1.115815 2.396163 -0.399020 18 1 0 -0.653609 1.650333 1.140597 19 6 0 1.942580 1.345917 -0.613199 20 1 0 2.520563 1.616053 -1.512788 21 1 0 1.507545 2.278699 -0.219846 22 6 0 2.892312 0.676011 0.452948 23 1 0 3.258902 1.450442 1.145966 24 1 0 3.777919 0.282144 -0.078997 25 6 0 2.262560 -0.482748 1.286399 26 1 0 1.541108 -0.045441 1.999036 27 1 0 3.057817 -0.963413 1.877992 28 6 0 1.503800 -1.588340 0.451934 29 1 0 2.041962 -2.547119 0.465148 30 1 0 0.508593 -1.771299 0.889829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694085 0.000000 3 C 2.416922 1.359033 0.000000 4 C 1.387462 2.357496 1.452483 0.000000 5 H 1.083366 3.601850 3.376363 2.165625 0.000000 6 H 2.438660 1.090993 2.141731 2.568947 3.117201 7 C 4.037783 1.492227 2.515975 3.750724 4.979148 8 H 4.802035 2.149253 3.215438 4.459543 5.648229 9 H 4.215686 2.127506 3.261819 4.273242 5.107651 10 C 4.751120 2.497056 2.821975 4.191442 5.799551 11 H 5.809867 3.446055 3.898298 5.285907 6.847135 12 H 4.588981 2.870343 3.006941 4.168644 5.665234 13 C 4.868297 2.818590 2.524003 3.908061 5.879730 14 H 5.742908 3.883400 3.453486 4.734081 6.767866 15 H 5.339843 3.059406 2.955234 4.339345 6.272245 16 C 3.764531 2.506758 1.502885 2.605820 4.722964 17 H 4.263114 3.224879 2.143000 2.930952 5.080357 18 H 3.930227 3.234592 2.145209 2.862306 4.898052 19 C 2.345863 3.806915 2.668853 1.497994 2.698012 20 H 2.823432 4.465835 3.441758 2.188120 2.779272 21 H 3.287679 4.146188 2.831028 2.161323 3.772488 22 C 2.525533 4.553483 3.582225 2.423873 2.768006 23 H 3.603556 5.395305 4.297677 3.308860 3.859331 24 H 2.715847 5.156614 4.333529 2.992673 2.512201 25 C 2.355471 4.112538 3.443671 2.670517 2.910338 26 H 3.026852 4.067686 3.309550 2.956441 3.796207 27 H 3.181978 5.093519 4.525687 3.719315 3.503805 28 C 1.492782 3.132186 2.977669 2.389273 2.203154 29 H 2.174674 3.937179 3.998700 3.354568 2.460462 30 H 2.199284 2.672661 2.760946 2.747416 3.101797 6 7 8 9 10 6 H 0.000000 7 C 2.182914 0.000000 8 H 2.605351 1.108409 0.000000 9 H 2.438201 1.110451 1.769775 0.000000 10 C 3.471377 1.535751 2.186249 2.180137 0.000000 11 H 4.330092 2.182204 2.444355 2.597282 1.103737 12 H 3.792495 2.177248 3.084669 2.431672 1.106816 13 C 3.894233 2.509004 2.903227 3.466987 1.535509 14 H 4.969173 3.474356 3.851473 4.326065 2.181525 15 H 4.022670 2.720078 2.680097 3.784367 2.170534 16 C 3.500245 3.015806 3.627735 3.922786 2.537396 17 H 4.100096 3.863342 4.267060 4.855020 3.472491 18 H 4.190709 3.701264 4.481243 4.433043 2.977418 19 C 4.057619 5.129997 5.848095 5.686292 5.307123 20 H 4.532709 5.880506 6.482106 6.454995 6.206431 21 H 4.628847 5.311105 5.998584 6.000532 5.207562 22 C 4.735033 5.759264 6.649281 6.073107 5.865935 23 H 5.706300 6.505495 7.416527 6.865458 6.387887 24 H 5.119041 6.451977 7.299853 6.686357 6.746153 25 C 4.318123 5.071837 6.085857 5.152448 5.156027 26 H 4.530543 4.795805 5.851249 4.939443 4.564649 27 H 5.208802 5.974662 7.014045 5.913027 6.051377 28 C 3.072767 4.088316 5.054263 3.988422 4.578632 29 H 3.648614 4.792561 5.717916 4.475827 5.414380 30 H 2.825218 3.283546 4.322344 3.078319 3.682869 11 12 13 14 15 11 H 0.000000 12 H 1.770334 0.000000 13 C 2.184675 2.175589 0.000000 14 H 2.481847 2.552842 1.104051 0.000000 15 H 2.546914 3.088173 1.107373 1.769759 0.000000 16 C 3.498932 2.757521 1.541895 2.181850 2.178883 17 H 4.329112 3.823084 2.181308 2.630053 2.395542 18 H 3.910137 2.789017 2.183749 2.403512 3.067837 19 C 6.400804 5.168765 4.753682 5.361050 5.235564 20 H 7.292724 6.168163 5.588897 6.236584 5.917859 21 H 6.254870 5.097941 4.390398 4.820106 4.882003 22 C 6.949207 5.437365 5.591536 6.105573 6.281264 23 H 7.437570 5.887714 5.980794 6.317797 6.729893 24 H 7.837101 6.346974 6.539905 7.128209 7.160266 25 C 6.181214 4.528724 5.267303 5.786513 6.098205 26 H 5.538917 3.826313 4.641036 5.002302 5.583611 27 H 7.025597 5.316722 6.272172 6.734121 7.143828 28 C 5.576812 4.094497 5.003537 5.746217 5.706700 29 H 6.341030 4.893094 6.000980 6.755530 6.683085 30 H 4.613694 3.125171 4.347588 5.068491 5.107357 16 17 18 19 20 16 C 0.000000 17 H 1.108243 0.000000 18 H 1.108338 1.772094 0.000000 19 C 3.241983 3.240782 3.147803 0.000000 20 H 4.091544 3.882305 4.137269 1.102859 0.000000 21 H 2.853662 2.632094 2.629873 1.101846 1.771159 22 C 4.170978 4.444081 3.741085 1.577160 2.210429 23 H 4.555453 4.734925 3.917617 2.199612 2.764335 24 H 5.118793 5.340423 4.795601 2.187568 2.327234 25 C 4.115689 4.747861 3.615983 2.656102 3.508131 26 H 3.609292 4.332591 2.903334 2.986776 4.006595 27 H 5.178505 5.821575 4.598924 3.575303 4.294145 28 C 4.081693 4.843838 3.951920 3.152285 3.893851 29 H 5.160545 5.929113 5.033978 4.040846 4.633928 30 H 3.721107 4.654844 3.622315 3.745991 4.614623 21 22 23 24 25 21 H 0.000000 22 C 2.222350 0.000000 23 H 2.370381 1.102001 0.000000 24 H 3.026660 1.105620 1.770546 0.000000 25 C 3.234874 1.560113 2.179368 2.178458 0.000000 26 H 3.213439 2.176381 2.432326 3.070644 1.104347 27 H 4.161197 2.178498 2.530413 2.428943 1.101570 28 C 3.924958 2.656172 3.577186 2.992025 1.579361 29 H 4.903401 3.333438 4.233787 3.363683 2.232654 30 H 4.316453 3.444170 4.243751 3.980420 2.212245 26 27 28 29 30 26 H 0.000000 27 H 1.777000 0.000000 28 C 2.185281 2.199806 0.000000 29 H 2.976921 2.352917 1.099568 0.000000 30 H 2.296739 2.850910 1.102571 1.770161 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537030 0.6439958 0.5806831 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1429533950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000083 0.000384 0.000049 Rot= 1.000000 -0.000075 0.000027 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.771347399681E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.62D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.48D-06 Max=3.92D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.54D-07 Max=5.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.40D-08 Max=8.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=1.66D-08 NDo= 93 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 0.002995882 -0.000010660 -0.000815979 2 6 -0.000993428 -0.002004384 0.001350546 3 6 0.000164454 -0.002543858 0.000276372 4 6 0.000266626 -0.001604786 -0.000605117 5 1 0.000339079 0.000183218 -0.000001526 6 1 -0.000070821 -0.000323360 0.000304963 7 6 -0.003313677 0.001615984 -0.000932077 8 1 -0.000158496 0.000491403 -0.000159062 9 1 -0.000663277 0.000103274 -0.000206531 10 6 -0.001720720 0.001438455 -0.000249774 11 1 -0.000172784 0.000278638 -0.000042189 12 1 -0.000196382 -0.000037801 -0.000036421 13 6 0.001256790 0.001260159 0.000698656 14 1 0.000254728 0.000120745 0.000107750 15 1 0.000114639 0.000266574 0.000101701 16 6 0.001693927 -0.001528695 0.000256794 17 1 0.000263372 -0.000140959 0.000023726 18 1 0.000183593 -0.000208446 0.000013935 19 6 -0.001642626 0.000370429 -0.000080806 20 1 -0.000095633 0.000068507 0.000034422 21 1 -0.000283250 -0.000012258 -0.000087528 22 6 -0.001661155 0.002352822 0.001270993 23 1 -0.000419200 0.000243094 0.000175215 24 1 0.000006691 0.000427638 0.000219455 25 6 0.000347649 0.000212012 -0.000098824 26 1 -0.000061627 -0.000168038 -0.000001573 27 1 0.000094653 0.000113304 -0.000025289 28 6 0.002870660 -0.000766013 -0.001213774 29 1 0.000364574 0.000011348 -0.000090320 30 1 0.000235758 -0.000208349 -0.000187740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313677 RMS 0.000944787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 26 Maximum DWI gradient std dev = 0.003466061 at pt 71 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.68241 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500315 -0.939531 -0.894490 2 6 0 -1.199313 -0.790967 -0.913190 3 6 0 -0.528673 0.334342 -0.553246 4 6 0 0.890478 0.305720 -0.864302 5 1 0 2.340865 -1.151107 -1.544456 6 1 0 -0.768415 -1.513323 -1.607962 7 6 0 -2.502682 -1.207701 -0.317429 8 1 0 -3.303634 -1.192109 -1.083552 9 1 0 -2.423110 -2.263939 0.015516 10 6 0 -2.878500 -0.311277 0.871598 11 1 0 -3.923171 -0.493691 1.177569 12 1 0 -2.247985 -0.561690 1.746109 13 6 0 -2.675020 1.161634 0.488587 14 1 0 -3.038711 1.822789 1.294565 15 1 0 -3.285368 1.396131 -0.405152 16 6 0 -1.191215 1.458339 0.192975 17 1 0 -1.107710 2.391940 -0.398335 18 1 0 -0.647952 1.644019 1.141107 19 6 0 1.938306 1.346847 -0.613432 20 1 0 2.517618 1.618065 -1.511818 21 1 0 1.498766 2.278497 -0.222543 22 6 0 2.887939 0.682079 0.456214 23 1 0 3.246095 1.458299 1.151649 24 1 0 3.778495 0.295118 -0.072501 25 6 0 2.263445 -0.482200 1.286129 26 1 0 1.538968 -0.050516 1.999112 27 1 0 3.060799 -0.959903 1.877317 28 6 0 1.511305 -1.590358 0.448797 29 1 0 2.053501 -2.546822 0.462251 30 1 0 0.515865 -1.777975 0.884226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703778 0.000000 3 C 2.419916 1.358543 0.000000 4 C 1.386889 2.360580 1.453122 0.000000 5 H 1.083396 3.614009 3.379839 2.165313 0.000000 6 H 2.446511 1.090953 2.140973 2.571745 3.130952 7 C 4.053257 1.492437 2.515992 3.755402 4.996874 8 H 4.814298 2.148977 3.211181 4.458939 5.663434 9 H 4.239745 2.128338 3.265493 4.284518 5.134917 10 C 4.763170 2.497046 2.822887 4.195144 5.812436 11 H 5.822920 3.446599 3.899228 5.289566 6.861470 12 H 4.600573 2.867778 3.007647 4.173319 5.677392 13 C 4.874548 2.820522 2.525200 3.908411 5.885673 14 H 5.746749 3.884493 3.454007 4.732941 6.770815 15 H 5.347665 3.064820 2.957818 4.340219 6.280202 16 C 3.765195 2.506600 1.503056 2.603807 4.722655 17 H 4.259890 3.225579 2.143126 2.926123 5.075377 18 H 3.928541 3.233155 2.144834 2.859979 4.894692 19 C 2.344856 3.808511 2.667353 1.498274 2.696041 20 H 2.820868 4.469605 3.441903 2.188404 2.774999 21 H 3.287433 4.144663 2.828359 2.161879 3.770779 22 C 2.525771 4.555300 3.579549 2.423894 2.768130 23 H 3.603334 5.392997 4.291715 3.307783 3.859719 24 H 2.718478 5.163808 4.334092 2.994612 2.514955 25 C 2.355125 4.113762 3.441797 2.670245 2.909578 26 H 3.027337 4.065459 3.307233 2.957462 3.796211 27 H 3.180949 5.095490 4.524048 3.718678 3.501913 28 C 1.492688 3.137114 2.978267 2.388466 2.203218 29 H 2.174890 3.944067 3.999995 3.354007 2.461193 30 H 2.199081 2.673336 2.760302 2.745809 3.101949 6 7 8 9 10 6 H 0.000000 7 C 2.183245 0.000000 8 H 2.608739 1.108473 0.000000 9 H 2.436621 1.110325 1.769771 0.000000 10 C 3.470676 1.535774 2.186142 2.180171 0.000000 11 H 4.330279 2.182343 2.446279 2.595058 1.103735 12 H 3.787416 2.177244 3.085256 2.433777 1.106809 13 C 3.896929 2.508608 2.899463 3.467248 1.535438 14 H 4.970769 3.474150 3.849056 4.326231 2.181468 15 H 4.030722 2.720337 2.675732 3.783723 2.170454 16 C 3.500415 3.014669 3.621700 3.924846 2.537519 17 H 4.102364 3.861335 4.258757 4.855796 3.472147 18 H 4.188162 3.701304 4.477206 4.437373 2.978449 19 C 4.061527 5.131832 5.843393 5.696955 5.306251 20 H 4.540137 5.883445 6.478230 6.466336 6.206539 21 H 4.630053 5.307934 5.987444 6.005956 5.202358 22 C 4.738094 5.764424 6.649739 6.089374 5.866099 23 H 5.706337 6.504935 7.410785 6.876463 6.381261 24 H 5.128595 6.463097 7.306888 6.709428 6.750897 25 C 4.316382 5.080719 6.091939 5.172316 5.161458 26 H 4.524909 4.800039 5.852935 4.952975 4.566543 27 H 5.207333 5.985869 7.023294 5.936335 6.058668 28 C 3.071371 4.104341 5.068563 4.015105 4.591862 29 H 3.649262 4.812478 5.737913 4.507731 5.430457 30 H 2.816099 3.298607 4.336353 3.102965 3.697712 11 12 13 14 15 11 H 0.000000 12 H 1.770342 0.000000 13 C 2.184646 2.175677 0.000000 14 H 2.482345 2.552426 1.104082 0.000000 15 H 2.546218 3.088228 1.107376 1.769722 0.000000 16 C 3.499061 2.758533 1.541784 2.181643 2.178784 17 H 4.328644 3.823977 2.180996 2.630325 2.394551 18 H 3.911290 2.791287 2.183456 2.402339 3.067299 19 C 6.399388 5.170587 4.746738 5.351417 5.228056 20 H 7.292193 6.170607 5.583318 6.228201 5.911735 21 H 6.248419 5.097097 4.378764 4.806036 4.868249 22 C 6.949389 5.439531 5.583685 6.093376 6.273877 23 H 7.430297 5.883761 5.965506 6.296988 6.714722 24 H 7.842228 6.352945 6.535558 7.118774 7.156887 25 C 6.187579 4.535515 5.265615 5.781514 6.097366 26 H 5.541327 3.829664 4.637746 4.996079 5.580993 27 H 7.034403 5.325314 6.271292 6.729560 7.143835 28 C 5.591719 4.107729 5.010026 5.750438 5.714579 29 H 6.359845 4.908341 6.009347 6.761424 6.693488 30 H 4.630386 3.140231 4.356556 5.076306 5.117305 16 17 18 19 20 16 C 0.000000 17 H 1.108256 0.000000 18 H 1.108406 1.772186 0.000000 19 C 3.233670 3.227491 3.139339 0.000000 20 H 4.085006 3.870624 4.130317 1.102842 0.000000 21 H 2.842765 2.614859 2.621164 1.101799 1.771006 22 C 4.160694 4.429344 3.727859 1.577296 2.210511 23 H 4.539689 4.714843 3.898488 2.199601 2.765911 24 H 5.110927 5.327084 4.783912 2.187472 2.326291 25 C 4.110396 4.739492 3.608057 2.656964 3.507738 26 H 3.604535 4.326459 2.896592 2.989561 4.008559 27 H 5.173444 5.812908 4.590996 3.575599 4.292691 28 C 4.082109 4.841029 3.950048 3.152432 3.892384 29 H 5.161589 5.926654 5.032081 4.041165 4.632347 30 H 3.723664 4.655013 3.623603 3.745774 4.613147 21 22 23 24 25 21 H 0.000000 22 C 2.222400 0.000000 23 H 2.369448 1.102009 0.000000 24 H 3.025470 1.105608 1.770589 0.000000 25 C 3.237634 1.560223 2.179271 2.178411 0.000000 26 H 3.218954 2.176453 2.430842 3.070264 1.104338 27 H 4.163723 2.178421 2.531527 2.427335 1.101579 28 C 3.926690 2.656905 3.577402 2.994481 1.579510 29 H 4.905137 3.334985 4.235392 3.367222 2.232826 30 H 4.318100 3.444095 4.242539 3.982184 2.212373 26 27 28 29 30 26 H 0.000000 27 H 1.777016 0.000000 28 C 2.185258 2.199789 0.000000 29 H 2.976277 2.352737 1.099536 0.000000 30 H 2.296481 2.851694 1.102588 1.770173 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535636 0.6434094 0.5801434 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0857700440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000081 0.000385 0.000038 Rot= 1.000000 -0.000075 0.000026 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766148811560E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.60D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.45D-06 Max=3.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.47D-07 Max=5.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.29D-08 Max=7.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.66D-08 NDo= 93 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 0.002811003 -0.000054696 -0.000803820 2 6 -0.000934430 -0.001945345 0.001329674 3 6 0.000166159 -0.002460002 0.000321638 4 6 0.000236259 -0.001572996 -0.000535373 5 1 0.000311772 0.000171905 -0.000012529 6 1 -0.000069496 -0.000310005 0.000294037 7 6 -0.003153103 0.001582963 -0.000919377 8 1 -0.000141814 0.000474097 -0.000156177 9 1 -0.000637659 0.000107209 -0.000200783 10 6 -0.001672848 0.001421877 -0.000291403 11 1 -0.000168688 0.000273340 -0.000050494 12 1 -0.000196613 -0.000034650 -0.000036614 13 6 0.001238338 0.001240666 0.000670398 14 1 0.000248270 0.000115500 0.000105238 15 1 0.000115213 0.000262897 0.000098600 16 6 0.001649813 -0.001466701 0.000270137 17 1 0.000256925 -0.000136777 0.000023562 18 1 0.000177034 -0.000199706 0.000015790 19 6 -0.001631952 0.000339222 -0.000091068 20 1 -0.000096540 0.000060709 0.000030719 21 1 -0.000275850 -0.000011834 -0.000090336 22 6 -0.001670222 0.002300164 0.001236057 23 1 -0.000416797 0.000235734 0.000169415 24 1 0.000000812 0.000420610 0.000215867 25 6 0.000330041 0.000215592 -0.000105714 26 1 -0.000063470 -0.000165546 -0.000006141 27 1 0.000090870 0.000116314 -0.000021668 28 6 0.002880616 -0.000778106 -0.001187304 29 1 0.000373028 0.000015923 -0.000094306 30 1 0.000243331 -0.000218360 -0.000178023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153103 RMS 0.000918701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 26 Maximum DWI gradient std dev = 0.003549733 at pt 71 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.85779 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507630 -0.939745 -0.896622 2 6 0 -1.201699 -0.796050 -0.909655 3 6 0 -0.528235 0.327846 -0.552329 4 6 0 0.891050 0.301559 -0.865658 5 1 0 2.350667 -1.145849 -1.545170 6 1 0 -0.770373 -1.523262 -1.599004 7 6 0 -2.510931 -1.203453 -0.319837 8 1 0 -3.308676 -1.177207 -1.089102 9 1 0 -2.443022 -2.261486 0.009559 10 6 0 -2.882926 -0.307489 0.870768 11 1 0 -3.928680 -0.485103 1.175863 12 1 0 -2.254140 -0.562814 1.745098 13 6 0 -2.671730 1.164936 0.490346 14 1 0 -3.030957 1.826538 1.298001 15 1 0 -3.281833 1.404507 -0.402216 16 6 0 -1.186841 1.454483 0.193720 17 1 0 -1.099590 2.387732 -0.397630 18 1 0 -0.642354 1.637798 1.141690 19 6 0 1.933952 1.347719 -0.613702 20 1 0 2.514575 1.619884 -1.510939 21 1 0 1.489991 2.278301 -0.225405 22 6 0 2.883429 0.688166 0.459475 23 1 0 3.233027 1.466144 1.157312 24 1 0 3.778921 0.308211 -0.065948 25 6 0 2.264307 -0.481631 1.285834 26 1 0 1.536707 -0.055643 1.999055 27 1 0 3.063745 -0.956214 1.876739 28 6 0 1.519032 -1.592457 0.445643 29 1 0 2.065599 -2.546401 0.459164 30 1 0 0.523534 -1.785121 0.878762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713168 0.000000 3 C 2.422823 1.358079 0.000000 4 C 1.386350 2.363531 1.453697 0.000000 5 H 1.083423 3.625679 3.383133 2.164997 0.000000 6 H 2.454207 1.090909 2.140271 2.574509 3.144238 7 C 4.068299 1.492632 2.515952 3.759848 5.013970 8 H 4.825996 2.148682 3.206893 4.458068 5.677776 9 H 4.263310 2.129164 3.269062 4.295491 5.161519 10 C 4.774976 2.497022 2.823726 4.198691 5.824955 11 H 5.835697 3.447099 3.900071 5.293055 6.875376 12 H 4.612123 2.865264 3.008354 4.177967 5.689468 13 C 4.880616 2.822491 2.526353 3.908652 5.891309 14 H 5.750432 3.885601 3.454478 4.731714 6.773521 15 H 5.355270 3.070326 2.960411 4.340993 6.287744 16 C 3.765813 2.506502 1.503217 2.601757 4.722227 17 H 4.256606 3.226308 2.143248 2.921270 5.070239 18 H 3.926943 3.231795 2.144458 2.857675 4.891430 19 C 2.343989 3.809940 2.665760 1.498525 2.694284 20 H 2.818337 4.473139 3.441945 2.188653 2.770798 21 H 3.287349 4.143070 2.825666 2.162443 3.769264 22 C 2.526246 4.556938 3.576735 2.423843 2.768763 23 H 3.603324 5.390424 4.285521 3.306588 3.860632 24 H 2.721429 5.170861 4.334575 2.996561 2.518392 25 C 2.354898 4.114879 3.439824 2.669858 2.909163 26 H 3.027776 4.062963 3.304635 2.958217 3.796394 27 H 3.180141 5.097416 4.522334 3.717975 3.500557 28 C 1.492594 3.142209 2.979063 2.387712 2.203273 29 H 2.175047 3.951283 4.001549 3.353446 2.461740 30 H 2.198885 2.674533 2.760230 2.744505 3.102021 6 7 8 9 10 6 H 0.000000 7 C 2.183596 0.000000 8 H 2.612037 1.108537 0.000000 9 H 2.435201 1.110202 1.769767 0.000000 10 C 3.469980 1.535797 2.186039 2.180207 0.000000 11 H 4.330423 2.182466 2.448159 2.592871 1.103735 12 H 3.782465 2.177227 3.085809 2.435828 1.106804 13 C 3.899609 2.508290 2.895857 3.467540 1.535369 14 H 4.972328 3.473999 3.846801 4.326395 2.181401 15 H 4.038758 2.720759 2.671663 3.783209 2.170379 16 C 3.500610 3.013566 3.615745 3.926873 2.537646 17 H 4.104578 3.859345 4.250528 4.856526 3.471792 18 H 4.185702 3.701399 4.473250 4.441683 2.979547 19 C 4.065308 5.133403 5.838356 5.707251 5.305250 20 H 4.547308 5.886057 6.473941 6.477246 6.206473 21 H 4.631188 5.304611 5.976095 6.011111 5.197144 22 C 4.741099 5.769287 6.649802 6.105240 5.866118 23 H 5.706228 6.503982 7.404564 6.886951 6.374383 24 H 5.138154 6.473934 7.313504 6.732133 6.755496 25 C 4.314693 5.089412 6.097728 5.191889 5.166877 26 H 4.519132 4.803968 5.854260 4.966093 4.568328 27 H 5.206034 5.996923 7.032268 5.959411 6.065947 28 C 3.070301 4.120424 5.082779 4.041738 4.605335 29 H 3.650426 4.832700 5.758008 4.539933 5.447022 30 H 2.807506 3.314055 4.350619 3.127761 3.713143 11 12 13 14 15 11 H 0.000000 12 H 1.770353 0.000000 13 C 2.184602 2.175753 0.000000 14 H 2.482843 2.551929 1.104114 0.000000 15 H 2.545461 3.088278 1.107378 1.769685 0.000000 16 C 3.499183 2.759599 1.541662 2.181428 2.178676 17 H 4.328142 3.824917 2.180678 2.630643 2.393520 18 H 3.912520 2.793680 2.183166 2.401141 3.066744 19 C 6.397830 5.172445 4.739688 5.341741 5.220380 20 H 7.291461 6.173053 5.577623 6.219789 5.905421 21 H 6.241950 5.096403 4.367127 4.792058 4.854388 22 C 6.949431 5.441727 5.575666 6.081034 6.266268 23 H 7.422786 5.879725 5.949935 6.275920 6.699204 24 H 7.847199 6.358961 6.531028 7.109156 7.153264 25 C 6.193964 4.542453 5.263881 5.776471 6.096450 26 H 5.543693 3.833046 4.634324 4.989754 5.578214 27 H 7.043236 5.334041 6.270330 6.724882 7.143738 28 C 5.606872 4.121356 5.016742 5.754862 5.722671 29 H 6.379184 4.924266 6.018080 6.767653 6.704229 30 H 4.647636 3.155954 4.366167 5.084707 5.127909 16 17 18 19 20 16 C 0.000000 17 H 1.108270 0.000000 18 H 1.108475 1.772279 0.000000 19 C 3.225318 3.214140 3.130959 0.000000 20 H 4.078443 3.858916 4.123465 1.102828 0.000000 21 H 2.831919 2.597608 2.612678 1.101753 1.770843 22 C 4.150296 4.414476 3.714615 1.577410 2.210584 23 H 4.523702 4.694544 3.879213 2.199571 2.767557 24 H 5.102955 5.313595 4.772197 2.187354 2.325308 25 C 4.105079 4.731079 3.600200 2.657798 3.507269 26 H 3.599643 4.320214 2.889832 2.992278 4.010445 27 H 5.168316 5.804144 4.583052 3.575868 4.291180 28 C 4.082775 4.838409 3.948496 3.152618 3.890816 29 H 5.162935 5.924373 5.030545 4.041354 4.630423 30 H 3.726888 4.655794 3.625576 3.745853 4.611830 21 22 23 24 25 21 H 0.000000 22 C 2.222444 0.000000 23 H 2.368476 1.102019 0.000000 24 H 3.024216 1.105595 1.770642 0.000000 25 C 3.240467 1.560322 2.179165 2.178352 0.000000 26 H 3.224546 2.176515 2.429376 3.069877 1.104333 27 H 4.166269 2.178334 2.532597 2.425753 1.101589 28 C 3.928602 2.657633 3.577609 2.996891 1.579649 29 H 4.906904 3.336356 4.236840 3.370463 2.232968 30 H 4.320257 3.444134 4.241423 3.983975 2.212484 26 27 28 29 30 26 H 0.000000 27 H 1.777029 0.000000 28 C 2.185222 2.199768 0.000000 29 H 2.975713 2.352554 1.099513 0.000000 30 H 2.296229 2.852318 1.102601 1.770191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7533871 0.6428560 0.5796148 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0302790878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000078 0.000385 0.000028 Rot= 1.000000 -0.000075 0.000026 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761091228297E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=3.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.40D-07 Max=5.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.19D-08 Max=7.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.26D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=1.65D-08 NDo= 93 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 0.002648255 -0.000088249 -0.000788923 2 6 -0.000883164 -0.001882221 0.001306844 3 6 0.000166534 -0.002376433 0.000361678 4 6 0.000209645 -0.001540063 -0.000473212 5 1 0.000288090 0.000162421 -0.000021318 6 1 -0.000068387 -0.000296849 0.000283519 7 6 -0.002999695 0.001548425 -0.000902653 8 1 -0.000126521 0.000456335 -0.000152730 9 1 -0.000611938 0.000110545 -0.000194638 10 6 -0.001628724 0.001402830 -0.000326349 11 1 -0.000164773 0.000267740 -0.000057797 12 1 -0.000196717 -0.000031466 -0.000036462 13 6 0.001213814 0.001217425 0.000641781 14 1 0.000241034 0.000110403 0.000102281 15 1 0.000115369 0.000258337 0.000095192 16 6 0.001601948 -0.001408046 0.000284162 17 1 0.000250103 -0.000132641 0.000023790 18 1 0.000170120 -0.000191528 0.000017788 19 6 -0.001612853 0.000308052 -0.000103712 20 1 -0.000096518 0.000053055 0.000027004 21 1 -0.000267729 -0.000011481 -0.000093041 22 6 -0.001672004 0.002241652 0.001199244 23 1 -0.000413231 0.000227786 0.000163401 24 1 -0.000004589 0.000412577 0.000212058 25 6 0.000312168 0.000216693 -0.000111629 26 1 -0.000064948 -0.000162777 -0.000010497 27 1 0.000086820 0.000118506 -0.000018180 28 6 0.002879884 -0.000785215 -0.001160834 29 1 0.000378768 0.000020126 -0.000097274 30 1 0.000249237 -0.000225940 -0.000169493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999695 RMS 0.000892907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 13 Maximum DWI gradient std dev = 0.003630518 at pt 36 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.03318 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514731 -0.940046 -0.898773 2 6 0 -1.204020 -0.801103 -0.906084 3 6 0 -0.527784 0.321395 -0.551283 4 6 0 0.891568 0.297373 -0.866891 5 1 0 2.360006 -1.140723 -1.546152 6 1 0 -0.772361 -1.533049 -1.590120 7 6 0 -2.519004 -1.199182 -0.322264 8 1 0 -3.313369 -1.162457 -1.094684 9 1 0 -2.462673 -2.258850 0.003632 10 6 0 -2.887362 -0.303649 0.869826 11 1 0 -3.934223 -0.476458 1.173884 12 1 0 -2.260472 -0.563867 1.744070 13 6 0 -2.668420 1.168263 0.492076 14 1 0 -3.023228 1.830230 1.301431 15 1 0 -3.278201 1.412964 -0.399316 16 6 0 -1.182477 1.450673 0.194525 17 1 0 -1.091466 2.383541 -0.396892 18 1 0 -0.636828 1.631657 1.142356 19 6 0 1.929537 1.348530 -0.614017 20 1 0 2.511457 1.621507 -1.510154 21 1 0 1.481241 2.278109 -0.228436 22 6 0 2.878794 0.694260 0.462725 23 1 0 3.219720 1.473956 1.162948 24 1 0 3.779202 0.321399 -0.059339 25 6 0 2.265146 -0.481044 1.285515 26 1 0 1.534331 -0.060820 1.998865 27 1 0 3.066646 -0.952362 1.876260 28 6 0 1.526965 -1.594627 0.442471 29 1 0 2.078207 -2.545861 0.455905 30 1 0 0.531570 -1.792690 0.873413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722309 0.000000 3 C 2.425665 1.357638 0.000000 4 C 1.385840 2.366364 1.454217 0.000000 5 H 1.083449 3.636938 3.386279 2.164676 0.000000 6 H 2.461788 1.090863 2.139618 2.577240 3.157147 7 C 4.082956 1.492814 2.515861 3.764080 5.030513 8 H 4.837188 2.148371 3.202590 4.456960 5.691351 9 H 4.286411 2.129980 3.272520 4.306161 5.187511 10 C 4.786581 2.496989 2.824507 4.202110 5.837166 11 H 5.848241 3.447560 3.900846 5.296399 6.888916 12 H 4.623665 2.862810 3.009076 4.182608 5.701503 13 C 4.886531 2.824486 2.527471 3.908806 5.896682 14 H 5.753989 3.886714 3.454905 4.730423 6.776024 15 H 5.362678 3.075895 2.963007 4.341676 6.294913 16 C 3.766400 2.506452 1.503371 2.599687 4.721703 17 H 4.253278 3.227057 2.143366 2.916406 5.064967 18 H 3.925439 3.230500 2.144082 2.855413 4.888270 19 C 2.343231 3.811221 2.664089 1.498751 2.692686 20 H 2.815813 4.476462 3.441905 2.188871 2.766613 21 H 3.287399 4.141422 2.822967 2.163019 3.767892 22 C 2.526915 4.558412 3.573795 2.423729 2.769817 23 H 3.603483 5.387603 4.279109 3.305281 3.861978 24 H 2.724652 5.177789 4.334990 2.998524 2.522406 25 C 2.354766 4.115903 3.437760 2.669363 2.909040 26 H 3.028157 4.060212 3.301766 2.958716 3.796719 27 H 3.179528 5.099305 4.520547 3.717213 3.499674 28 C 1.492502 3.147469 2.980047 2.387010 2.203317 29 H 2.175155 3.958814 4.003344 3.352890 2.462124 30 H 2.198693 2.676216 2.760678 2.743469 3.102021 6 7 8 9 10 6 H 0.000000 7 C 2.183962 0.000000 8 H 2.615247 1.108602 0.000000 9 H 2.433924 1.110080 1.769762 0.000000 10 C 3.469292 1.535820 2.185940 2.180244 0.000000 11 H 4.330528 2.182575 2.449991 2.590728 1.103736 12 H 3.777646 2.177199 3.086329 2.437822 1.106800 13 C 3.902265 2.508041 2.892408 3.467855 1.535304 14 H 4.973843 3.473897 3.844701 4.326555 2.181326 15 H 4.046758 2.721328 2.667877 3.782813 2.170308 16 C 3.500822 3.012492 3.609877 3.928855 2.537777 17 H 4.106738 3.857374 4.242389 4.857202 3.471427 18 H 4.183319 3.701533 4.469372 4.445947 2.980702 19 C 4.068971 5.134732 5.833023 5.717184 5.304149 20 H 4.554237 5.888370 6.469286 6.487733 6.206269 21 H 4.632260 5.301161 5.964575 6.016004 5.191950 22 C 4.744050 5.773868 6.649496 6.120694 5.866013 23 H 5.705977 6.502651 7.397893 6.896915 6.367279 24 H 5.147718 6.484497 7.319722 6.754455 6.759964 25 C 4.313054 5.097917 6.103236 5.211150 5.172291 26 H 4.513214 4.807602 5.855241 4.978789 4.570018 27 H 5.204898 6.007821 7.040968 5.982225 6.073216 28 C 3.069546 4.136552 5.096906 4.068290 4.619041 29 H 3.652087 4.853188 5.778167 4.572364 5.464038 30 H 2.799401 3.329849 4.365106 3.152668 3.729122 11 12 13 14 15 11 H 0.000000 12 H 1.770366 0.000000 13 C 2.184543 2.175819 0.000000 14 H 2.483343 2.551358 1.104148 0.000000 15 H 2.544649 3.088323 1.107380 1.769650 0.000000 16 C 3.499298 2.760713 1.541531 2.181208 2.178561 17 H 4.327609 3.825899 2.180355 2.630999 2.392453 18 H 3.913816 2.796177 2.182880 2.399925 3.066175 19 C 6.396160 5.174361 4.732563 5.332059 5.212560 20 H 7.290563 6.175527 5.571847 6.211385 5.898948 21 H 6.235494 5.095883 4.355523 4.778214 4.840451 22 C 6.949355 5.443967 5.567506 6.068584 6.258453 23 H 7.415062 5.875622 5.934114 6.254639 6.683365 24 H 7.852029 6.365033 6.526337 7.099389 7.149409 25 C 6.200376 4.549543 5.262113 5.771407 6.095459 26 H 5.546029 3.836471 4.630786 4.983355 5.575283 27 H 7.052091 5.342901 6.269291 6.720105 7.143536 28 C 5.622263 4.135372 5.023672 5.759489 5.730954 29 H 6.399003 4.940829 6.027146 6.774195 6.715266 30 H 4.665411 3.172309 4.376369 5.093656 5.139106 16 17 18 19 20 16 C 0.000000 17 H 1.108286 0.000000 18 H 1.108544 1.772374 0.000000 19 C 3.216956 3.200758 3.122697 0.000000 20 H 4.071887 3.847220 4.116747 1.102818 0.000000 21 H 2.821159 2.580371 2.604455 1.101708 1.770670 22 C 4.139809 4.399498 3.701380 1.577508 2.210650 23 H 4.507518 4.674053 3.859826 2.199525 2.769274 24 H 5.094897 5.299980 4.760480 2.187219 2.324290 25 C 4.099743 4.722625 3.592416 2.658609 3.506730 26 H 3.594621 4.313857 2.883058 2.994930 4.012257 27 H 5.163125 5.795288 4.575095 3.576115 4.289619 28 C 4.083676 4.835962 3.947246 3.152841 3.889149 29 H 5.164558 5.922254 5.029342 4.041425 4.628179 30 H 3.730718 4.657126 3.628173 3.746202 4.610649 21 22 23 24 25 21 H 0.000000 22 C 2.222484 0.000000 23 H 2.367471 1.102030 0.000000 24 H 3.022902 1.105582 1.770704 0.000000 25 C 3.243375 1.560413 2.179051 2.178283 0.000000 26 H 3.230213 2.176569 2.427927 3.069485 1.104331 27 H 4.168836 2.178240 2.533627 2.424200 1.101600 28 C 3.930685 2.658355 3.577808 2.999257 1.579779 29 H 4.908704 3.337569 4.238147 3.373432 2.233084 30 H 4.322887 3.444277 4.240396 3.985789 2.212584 26 27 28 29 30 26 H 0.000000 27 H 1.777039 0.000000 28 C 2.185174 2.199744 0.000000 29 H 2.975224 2.352373 1.099497 0.000000 30 H 2.295985 2.852799 1.102612 1.770216 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7531830 0.6423301 0.5790947 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9762161496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000076 0.000385 0.000019 Rot= 1.000000 -0.000075 0.000026 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756174273529E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.40D-06 Max=3.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.34D-07 Max=4.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.11D-08 Max=7.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.63D-08 NDo= 93 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 0.002502863 -0.000113223 -0.000772064 2 6 -0.000838028 -0.001816512 0.001282395 3 6 0.000165963 -0.002293385 0.000396566 4 6 0.000186281 -0.001505593 -0.000417848 5 1 0.000267252 0.000154314 -0.000028364 6 1 -0.000067460 -0.000283935 0.000273317 7 6 -0.002852818 0.001512421 -0.000882401 8 1 -0.000112484 0.000438303 -0.000148835 9 1 -0.000586295 0.000113297 -0.000188174 10 6 -0.001587756 0.001381671 -0.000355373 11 1 -0.000161011 0.000261909 -0.000064220 12 1 -0.000196697 -0.000028264 -0.000036009 13 6 0.001184404 0.001191022 0.000612797 14 1 0.000233187 0.000105478 0.000098935 15 1 0.000115173 0.000253025 0.000091513 16 6 0.001551307 -0.001352723 0.000298538 17 1 0.000243037 -0.000128553 0.000024393 18 1 0.000162957 -0.000183944 0.000019891 19 6 -0.001586289 0.000277258 -0.000117753 20 1 -0.000095663 0.000045590 0.000023357 21 1 -0.000259006 -0.000011178 -0.000095581 22 6 -0.001667102 0.002178578 0.001161337 23 1 -0.000408643 0.000219391 0.000157259 24 1 -0.000009523 0.000403729 0.000208097 25 6 0.000294456 0.000215801 -0.000116647 26 1 -0.000066038 -0.000159785 -0.000014598 27 1 0.000082584 0.000119942 -0.000014863 28 6 0.002869542 -0.000787311 -0.001134359 29 1 0.000382123 0.000024045 -0.000099406 30 1 0.000253682 -0.000231367 -0.000161900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869542 RMS 0.000867251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 13 Maximum DWI gradient std dev = 0.003714244 at pt 36 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.20857 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521649 -0.940416 -0.900939 2 6 0 -1.206288 -0.806117 -0.902480 3 6 0 -0.527321 0.314989 -0.550113 4 6 0 0.892040 0.293163 -0.868011 5 1 0 2.368945 -1.135696 -1.547368 6 1 0 -0.774385 -1.542684 -1.581304 7 6 0 -2.526906 -1.194890 -0.324700 8 1 0 -3.317729 -1.147875 -1.100283 9 1 0 -2.482053 -2.256036 -0.002254 10 6 0 -2.891815 -0.299760 0.868781 11 1 0 -3.939809 -0.467759 1.171643 12 1 0 -2.266986 -0.564847 1.743034 13 6 0 -2.665102 1.171611 0.493774 14 1 0 -3.015542 1.833867 1.304842 15 1 0 -3.274476 1.421483 -0.396462 16 6 0 -1.178131 1.446904 0.195396 17 1 0 -1.083344 2.379364 -0.396106 18 1 0 -0.631385 1.625581 1.143112 19 6 0 1.925076 1.349279 -0.614383 20 1 0 2.508286 1.622928 -1.509466 21 1 0 1.472537 2.277920 -0.231640 22 6 0 2.874045 0.700348 0.465962 23 1 0 3.206191 1.481721 1.168551 24 1 0 3.779347 0.334665 -0.052674 25 6 0 2.265959 -0.480445 1.285174 26 1 0 1.531847 -0.066040 1.998544 27 1 0 3.069495 -0.948361 1.875878 28 6 0 1.535090 -1.596859 0.439279 29 1 0 2.091277 -2.545201 0.452489 30 1 0 0.539949 -1.800639 0.868158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731241 0.000000 3 C 2.428456 1.357217 0.000000 4 C 1.385355 2.369090 1.454689 0.000000 5 H 1.083474 3.647848 3.389301 2.164351 0.000000 6 H 2.469290 1.090813 2.139006 2.579941 3.169750 7 C 4.097268 1.492986 2.515728 3.768114 5.046561 8 H 4.847923 2.148047 3.198287 4.455636 5.704235 9 H 4.309074 2.130786 3.275865 4.316532 5.212938 10 C 4.798022 2.496951 2.825245 4.205421 5.849117 11 H 5.860591 3.447986 3.901566 5.299619 6.902141 12 H 4.635234 2.860425 3.009828 4.187264 5.713534 13 C 4.892317 2.826495 2.528559 3.908886 5.901827 14 H 5.757449 3.887825 3.455299 4.729086 6.778356 15 H 5.369905 3.081503 2.965603 4.342271 6.301742 16 C 3.766970 2.506438 1.503519 2.597607 4.721102 17 H 4.249916 3.227819 2.143484 2.911541 5.059580 18 H 3.924033 3.229259 2.143709 2.853204 4.885214 19 C 2.342556 3.812371 2.662356 1.498957 2.691204 20 H 2.813270 4.479593 3.441798 2.189062 2.762401 21 H 3.287561 4.139736 2.820275 2.163609 3.766625 22 C 2.527746 4.559736 3.570742 2.423557 2.771224 23 H 3.603779 5.384547 4.272491 3.303869 3.863686 24 H 2.728110 5.184603 4.335346 3.000506 2.526916 25 C 2.354711 4.116843 3.435609 2.668770 2.909167 26 H 3.028471 4.057220 3.298637 2.958972 3.797155 27 H 3.179089 5.101160 4.518692 3.716400 3.499211 28 C 1.492409 3.152895 2.981208 2.386358 2.203350 29 H 2.175220 3.966648 4.005366 3.352343 2.462363 30 H 2.198505 2.678353 2.761601 2.742674 3.101958 6 7 8 9 10 6 H 0.000000 7 C 2.184341 0.000000 8 H 2.618369 1.108667 0.000000 9 H 2.432776 1.109961 1.769758 0.000000 10 C 3.468615 1.535843 2.185845 2.180281 0.000000 11 H 4.330599 2.182672 2.451773 2.588633 1.103739 12 H 3.772962 2.177162 3.086816 2.439754 1.106798 13 C 3.904889 2.507853 2.889110 3.468186 1.535239 14 H 4.975311 3.473836 3.842750 4.326709 2.181242 15 H 4.054701 2.722025 2.664365 3.782523 2.170241 16 C 3.501045 3.011440 3.604101 3.930781 2.537912 17 H 4.108845 3.855419 4.234354 4.857822 3.471053 18 H 4.181003 3.701692 4.465571 4.450143 2.981901 19 C 4.072527 5.135841 5.827425 5.726760 5.302976 20 H 4.560942 5.890410 6.464305 6.497810 6.205956 21 H 4.633278 5.297604 5.952920 6.020644 5.186803 22 C 4.746949 5.778178 6.648843 6.135732 5.865801 23 H 5.705586 6.500957 7.390800 6.906354 6.359970 24 H 5.157288 6.494795 7.325565 6.776385 6.764317 25 C 4.311466 5.106240 6.108473 5.230087 5.177709 26 H 4.507160 4.810950 5.855893 4.991058 4.571627 27 H 5.203916 6.018557 7.049396 6.004755 6.080473 28 C 3.069098 4.152717 5.110939 4.094741 4.632973 29 H 3.654227 4.873908 5.798359 4.604971 5.481471 30 H 2.791751 3.345958 4.379787 3.177655 3.745617 11 12 13 14 15 11 H 0.000000 12 H 1.770382 0.000000 13 C 2.184472 2.175875 0.000000 14 H 2.483847 2.550721 1.104184 0.000000 15 H 2.543788 3.088363 1.107381 1.769616 0.000000 16 C 3.499409 2.761871 1.541395 2.180983 2.178440 17 H 4.327047 3.826918 2.180026 2.631384 2.391358 18 H 3.915170 2.798762 2.182598 2.398696 3.065595 19 C 6.394404 5.176357 4.725391 5.322402 5.204618 20 H 7.289531 6.178053 5.566023 6.203024 5.892343 21 H 6.229081 5.095556 4.343985 4.764537 4.826467 22 C 6.949177 5.446267 5.559228 6.056056 6.250450 23 H 7.407145 5.871468 5.918072 6.233181 6.667229 24 H 7.856730 6.371172 6.521504 7.089498 7.145333 25 C 6.206820 4.556791 5.260320 5.766341 6.094395 26 H 5.548348 3.839951 4.627147 4.976908 5.572209 27 H 7.060969 5.351893 6.268182 6.715248 7.143225 28 C 5.637885 4.149772 5.030806 5.764316 5.739406 29 H 6.419264 4.958000 6.036517 6.781028 6.726560 30 H 4.683685 3.189274 4.387116 5.103121 5.150842 16 17 18 19 20 16 C 0.000000 17 H 1.108305 0.000000 18 H 1.108613 1.772469 0.000000 19 C 3.208609 3.187368 3.114583 0.000000 20 H 4.065368 3.835567 4.110196 1.102810 0.000000 21 H 2.810514 2.563175 2.596532 1.101662 1.770488 22 C 4.129248 4.384425 3.688174 1.577593 2.210712 23 H 4.491161 4.653388 3.840356 2.199466 2.771061 24 H 5.086768 5.286256 4.748782 2.187071 2.323243 25 C 4.094393 4.714132 3.584708 2.659400 3.506125 26 H 3.589474 4.307386 2.876268 2.997523 4.013997 27 H 5.157873 5.786341 4.567126 3.576346 4.288011 28 C 4.084795 4.833675 3.946279 3.153097 3.887383 29 H 5.166434 5.920277 5.028446 4.041388 4.625631 30 H 3.735097 4.658955 3.631336 3.746797 4.609583 21 22 23 24 25 21 H 0.000000 22 C 2.222523 0.000000 23 H 2.366437 1.102042 0.000000 24 H 3.021530 1.105568 1.770773 0.000000 25 C 3.246355 1.560496 2.178930 2.178207 0.000000 26 H 3.235952 2.176614 2.426496 3.069090 1.104331 27 H 4.171427 2.178143 2.534620 2.422676 1.101611 28 C 3.932933 2.659073 3.577998 3.001581 1.579901 29 H 4.910537 3.338636 4.239326 3.376151 2.233180 30 H 4.325959 3.444518 4.239455 3.987625 2.212674 26 27 28 29 30 26 H 0.000000 27 H 1.777048 0.000000 28 C 2.185114 2.199719 0.000000 29 H 2.974808 2.352200 1.099487 0.000000 30 H 2.295750 2.853154 1.102620 1.770247 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7529599 0.6418271 0.5785805 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9233455016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000074 0.000384 0.000010 Rot= 1.000000 -0.000074 0.000027 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751398094253E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.38D-06 Max=3.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.29D-07 Max=4.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.05D-08 Max=7.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.61D-08 NDo= 93 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 0.002371047 -0.000131197 -0.000753856 2 6 -0.000797713 -0.001749283 0.001256584 3 6 0.000164676 -0.002210999 0.000426531 4 6 0.000165734 -0.001469418 -0.000368536 5 1 0.000248650 0.000147239 -0.000034028 6 1 -0.000066671 -0.000271288 0.000263359 7 6 -0.002711863 0.001474947 -0.000859114 8 1 -0.000099575 0.000420131 -0.000144575 9 1 -0.000560850 0.000115473 -0.000181451 10 6 -0.001549340 0.001358694 -0.000379221 11 1 -0.000157368 0.000255893 -0.000069869 12 1 -0.000196544 -0.000025058 -0.000035300 13 6 0.001151126 0.001161984 0.000583440 14 1 0.000224867 0.000100734 0.000095252 15 1 0.000114685 0.000247074 0.000087597 16 6 0.001498697 -0.001300557 0.000313048 17 1 0.000235832 -0.000124507 0.000025348 18 1 0.000155627 -0.000176948 0.000022072 19 6 -0.001553239 0.000247099 -0.000132436 20 1 -0.000094077 0.000038354 0.000019836 21 1 -0.000249792 -0.000010906 -0.000097905 22 6 -0.001656131 0.002111981 0.001122860 23 1 -0.000403156 0.000210662 0.000151050 24 1 -0.000014011 0.000394228 0.000204025 25 6 0.000277190 0.000213299 -0.000120863 26 1 -0.000066732 -0.000156599 -0.000018411 27 1 0.000078253 0.000120679 -0.000011752 28 6 0.002850451 -0.000784561 -0.001107814 29 1 0.000383379 0.000027738 -0.000100837 30 1 0.000256847 -0.000234885 -0.000155036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850451 RMS 0.000841628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003801386 at pt 36 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.38396 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528409 -0.940842 -0.903117 2 6 0 -1.208513 -0.811088 -0.898845 3 6 0 -0.526847 0.308629 -0.548827 4 6 0 0.892469 0.288934 -0.869030 5 1 0 2.377533 -1.130745 -1.548792 6 1 0 -0.776451 -1.552169 -1.572552 7 6 0 -2.534645 -1.190581 -0.327138 8 1 0 -3.321774 -1.133475 -1.105889 9 1 0 -2.501155 -2.253050 -0.008089 10 6 0 -2.896296 -0.295822 0.867641 11 1 0 -3.945444 -0.459009 1.169150 12 1 0 -2.273689 -0.565749 1.741997 13 6 0 -2.661785 1.174973 0.495438 14 1 0 -3.007917 1.837451 1.308221 15 1 0 -3.270661 1.430048 -0.393663 16 6 0 -1.173809 1.443169 0.196335 17 1 0 -1.075226 2.375200 -0.395258 18 1 0 -0.626034 1.619551 1.143967 19 6 0 1.920584 1.349964 -0.614803 20 1 0 2.505084 1.624144 -1.508875 21 1 0 1.463896 2.277733 -0.235020 22 6 0 2.869191 0.706422 0.469185 23 1 0 3.192454 1.489427 1.174118 24 1 0 3.779360 0.347994 -0.045954 25 6 0 2.266748 -0.479837 1.284811 26 1 0 1.529262 -0.071303 1.998092 27 1 0 3.072287 -0.944226 1.875593 28 6 0 1.543396 -1.599144 0.436068 29 1 0 2.104772 -2.544422 0.448931 30 1 0 0.548649 -1.808929 0.862978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739999 0.000000 3 C 2.431209 1.356815 0.000000 4 C 1.384893 2.371721 1.455121 0.000000 5 H 1.083499 3.658461 3.392219 2.164019 0.000000 6 H 2.476741 1.090761 2.138430 2.582615 3.182103 7 C 4.111269 1.493148 2.515557 3.771965 5.062165 8 H 4.858240 2.147713 3.193993 4.454120 5.716491 9 H 4.331322 2.131578 3.279098 4.326613 5.237836 10 C 4.809329 2.496914 2.825956 4.208646 5.860846 11 H 5.872778 3.448385 3.902245 5.302735 6.915091 12 H 4.646856 2.858118 3.010625 4.191956 5.725590 13 C 4.897995 2.828509 2.529624 3.908907 5.906770 14 H 5.760832 3.888927 3.455667 4.727720 6.780544 15 H 5.376963 3.087127 2.968193 4.342783 6.308254 16 C 3.767531 2.506452 1.503665 2.595528 4.720438 17 H 4.246525 3.228591 2.143600 2.906681 5.054091 18 H 3.922727 3.228059 2.143340 2.851061 4.882263 19 C 2.341947 3.813407 2.660574 1.499145 2.689805 20 H 2.810692 4.482554 3.441639 2.189227 2.758129 21 H 3.287817 4.138025 2.817606 2.164213 3.765428 22 C 2.528713 4.560922 3.567585 2.423333 2.772930 23 H 3.604186 5.381268 4.265680 3.302358 3.865700 24 H 2.731777 5.191317 4.335649 3.002513 2.531859 25 C 2.354719 4.117708 3.433378 2.668086 2.909513 26 H 3.028714 4.054002 3.295258 2.958997 3.797679 27 H 3.178805 5.102987 4.516771 3.715541 3.499127 28 C 1.492315 3.158484 2.982536 2.385754 2.203373 29 H 2.175247 3.974771 4.007598 3.351806 2.462474 30 H 2.198317 2.680919 2.762959 2.742097 3.101836 6 7 8 9 10 6 H 0.000000 7 C 2.184731 0.000000 8 H 2.621402 1.108732 0.000000 9 H 2.431745 1.109844 1.769754 0.000000 10 C 3.467952 1.535865 2.185753 2.180317 0.000000 11 H 4.330641 2.182757 2.453502 2.586590 1.103744 12 H 3.768419 2.177116 3.087272 2.441624 1.106796 13 C 3.907476 2.507716 2.885960 3.468527 1.535176 14 H 4.976728 3.473811 3.840942 4.326856 2.181152 15 H 4.062571 2.722837 2.661113 3.782329 2.170176 16 C 3.501272 3.010405 3.598421 3.932642 2.538050 17 H 4.110903 3.853484 4.226437 4.858382 3.470672 18 H 4.178745 3.701863 4.461840 4.454251 2.983136 19 C 4.075985 5.136749 5.821593 5.735990 5.301753 20 H 4.567438 5.892202 6.459034 6.507489 6.205562 21 H 4.634253 5.293961 5.941160 6.025041 5.181729 22 C 4.749803 5.782231 6.647866 6.150356 5.865500 23 H 5.705060 6.498913 7.383306 6.915267 6.352473 24 H 5.166869 6.504840 7.331051 6.797921 6.768570 25 C 4.309929 5.114383 6.113450 5.248693 5.183137 26 H 4.500975 4.814023 5.856232 5.002903 4.573170 27 H 5.203084 6.029129 7.057553 6.026983 6.087723 28 C 3.068949 4.168912 5.124876 4.121075 4.647124 29 H 3.656830 4.894830 5.818560 4.637707 5.499291 30 H 2.784533 3.362356 4.394639 3.202703 3.762600 11 12 13 14 15 11 H 0.000000 12 H 1.770399 0.000000 13 C 2.184391 2.175922 0.000000 14 H 2.484356 2.550024 1.104220 0.000000 15 H 2.542882 3.088398 1.107382 1.769583 0.000000 16 C 3.499515 2.763070 1.541254 2.180756 2.178315 17 H 4.326461 3.827970 2.179691 2.631788 2.390240 18 H 3.916571 2.801418 2.182320 2.397462 3.065007 19 C 6.392586 5.178454 4.718195 5.312795 5.196570 20 H 7.288392 6.180653 5.560176 6.194733 5.885627 21 H 6.222733 5.095442 4.332539 4.751058 4.812459 22 C 6.948915 5.448640 5.550848 6.043476 6.242269 23 H 7.399055 5.867278 5.901830 6.211578 6.650813 24 H 7.861319 6.377390 6.516544 7.079506 7.141046 25 C 6.213304 4.564205 5.258511 5.761290 6.093261 26 H 5.550663 3.843500 4.623423 4.970438 5.569004 27 H 7.069869 5.361021 6.267009 6.710329 7.142806 28 C 5.653732 4.164552 5.038134 5.769340 5.748008 29 H 6.439937 4.975750 6.046166 6.788135 6.738075 30 H 4.702436 3.206831 4.398368 5.113071 5.163066 16 17 18 19 20 16 C 0.000000 17 H 1.108325 0.000000 18 H 1.108681 1.772566 0.000000 19 C 3.200298 3.173987 3.106640 0.000000 20 H 4.058910 3.823984 4.103839 1.102805 0.000000 21 H 2.800009 2.546039 2.588941 1.101615 1.770299 22 C 4.118627 4.369269 3.675014 1.577666 2.210772 23 H 4.474645 4.632562 3.820823 2.199396 2.772919 24 H 5.078583 5.272437 4.737116 2.186912 2.322171 25 C 4.089030 4.705599 3.577074 2.660176 3.505457 26 H 3.584208 4.300798 2.869463 3.000059 4.015668 27 H 5.152562 5.777302 4.559145 3.576563 4.286359 28 C 4.086116 4.831531 3.945573 3.153385 3.885515 29 H 5.168538 5.918423 5.027828 4.041249 4.622791 30 H 3.739976 4.661231 3.635013 3.747619 4.608614 21 22 23 24 25 21 H 0.000000 22 C 2.222561 0.000000 23 H 2.365378 1.102055 0.000000 24 H 3.020102 1.105553 1.770848 0.000000 25 C 3.249408 1.560575 2.178803 2.178127 0.000000 26 H 3.241764 2.176654 2.425081 3.068693 1.104335 27 H 4.174043 2.178043 2.535581 2.421183 1.101623 28 C 3.935334 2.659786 3.578181 3.003868 1.580016 29 H 4.912402 3.339571 4.240387 3.378642 2.233259 30 H 4.329444 3.444848 4.238592 3.989482 2.212757 26 27 28 29 30 26 H 0.000000 27 H 1.777055 0.000000 28 C 2.185043 2.199695 0.000000 29 H 2.974462 2.352037 1.099482 0.000000 30 H 2.295523 2.853392 1.102626 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7527249 0.6413428 0.5780703 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8714618743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000073 0.000383 0.000002 Rot= 1.000000 -0.000074 0.000027 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746763167139E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.36D-06 Max=3.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.24D-07 Max=4.60D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.99D-08 Max=7.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=1.59D-08 NDo= 93 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 0.002249852 -0.000143507 -0.000734722 2 6 -0.000761172 -0.001681295 0.001229594 3 6 0.000162834 -0.002129344 0.000451885 4 6 0.000147605 -0.001431503 -0.000324581 5 1 0.000231818 0.000140928 -0.000038590 6 1 -0.000065974 -0.000258920 0.000253598 7 6 -0.002576252 0.001435988 -0.000833242 8 1 -0.000087686 0.000401904 -0.000140020 9 1 -0.000535680 0.000117087 -0.000174519 10 6 -0.001512899 0.001334128 -0.000398585 11 1 -0.000153805 0.000249731 -0.000074836 12 1 -0.000196239 -0.000021860 -0.000034379 13 6 0.001114834 0.001130779 0.000553708 14 1 0.000216179 0.000096176 0.000091278 15 1 0.000113954 0.000240583 0.000083473 16 6 0.001444783 -0.001251274 0.000327554 17 1 0.000228572 -0.000120495 0.000026631 18 1 0.000148196 -0.000170515 0.000024311 19 6 -0.001514654 0.000217796 -0.000147196 20 1 -0.000091865 0.000031382 0.000016480 21 1 -0.000240191 -0.000010658 -0.000099978 22 6 -0.001639697 0.002042710 0.001084145 23 1 -0.000396873 0.000201690 0.000144812 24 1 -0.000018082 0.000384196 0.000199862 25 6 0.000260589 0.000209486 -0.000124378 26 1 -0.000067026 -0.000153253 -0.000021914 27 1 0.000073881 0.000120775 -0.000008874 28 6 0.002823353 -0.000777249 -0.001081105 29 1 0.000382772 0.000031240 -0.000101673 30 1 0.000258874 -0.000236707 -0.000148737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823353 RMS 0.000815968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003893934 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.55935 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535030 -0.941311 -0.905307 2 6 0 -1.210701 -0.816013 -0.895178 3 6 0 -0.526364 0.302313 -0.547430 4 6 0 0.892859 0.284688 -0.869955 5 1 0 2.385807 -1.125850 -1.550404 6 1 0 -0.778564 -1.561507 -1.563862 7 6 0 -2.542228 -1.186257 -0.329572 8 1 0 -3.325517 -1.119266 -1.111492 9 1 0 -2.519975 -2.249900 -0.013865 10 6 0 -2.900810 -0.291837 0.866412 11 1 0 -3.951135 -0.450206 1.166412 12 1 0 -2.280589 -0.566567 1.740967 13 6 0 -2.658476 1.178344 0.497064 14 1 0 -3.000366 1.840987 1.311557 15 1 0 -3.266757 1.438644 -0.390930 16 6 0 -1.169515 1.439460 0.197349 17 1 0 -1.067113 2.371050 -0.394332 18 1 0 -0.620782 1.613552 1.144929 19 6 0 1.916073 1.350583 -0.615282 20 1 0 2.501867 1.625152 -1.508383 21 1 0 1.455332 2.277548 -0.238578 22 6 0 2.864240 0.712476 0.472393 23 1 0 3.178520 1.497062 1.179647 24 1 0 3.779248 0.361375 -0.039175 25 6 0 2.267513 -0.479222 1.284427 26 1 0 1.526583 -0.076607 1.997513 27 1 0 3.075016 -0.939968 1.875401 28 6 0 1.551871 -1.601471 0.432835 29 1 0 2.118657 -2.543521 0.445239 30 1 0 0.557655 -1.817527 0.857861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.748608 0.000000 3 C 2.433932 1.356429 0.000000 4 C 1.384452 2.374268 1.455517 0.000000 5 H 1.083525 3.668814 3.395048 2.163683 0.000000 6 H 2.484162 1.090707 2.137888 2.585266 3.194249 7 C 4.124985 1.493303 2.515355 3.775648 5.077362 8 H 4.868172 2.147371 3.189719 4.452430 5.728169 9 H 4.353176 2.132356 3.282220 4.336411 5.262237 10 C 4.820527 2.496883 2.826650 4.211802 5.872384 11 H 5.884829 3.448760 3.902895 5.305765 6.927801 12 H 4.658556 2.855896 3.011481 4.196703 5.737697 13 C 4.903578 2.830521 2.530671 3.908880 5.911534 14 H 5.764155 3.890017 3.456014 4.726337 6.782611 15 H 5.383858 3.092751 2.970772 4.343211 6.314467 16 C 3.768087 2.506485 1.503809 2.593457 4.719721 17 H 4.243110 3.229371 2.143717 2.901830 5.048512 18 H 3.921520 3.226891 2.142975 2.848990 4.879418 19 C 2.341385 3.814341 2.658755 1.499319 2.688461 20 H 2.808061 4.485362 3.441442 2.189370 2.753770 21 H 3.288150 4.136300 2.814972 2.164833 3.764278 22 C 2.529795 4.561981 3.564333 2.423064 2.774896 23 H 3.604685 5.377776 4.258684 3.300752 3.867976 24 H 2.735633 5.197940 4.335910 3.004549 2.537189 25 C 2.354781 4.118505 3.431072 2.667320 2.910050 26 H 3.028885 4.050569 3.291642 2.958802 3.798275 27 H 3.178662 5.104787 4.514789 3.714643 3.499386 28 C 1.492219 3.164233 2.984020 2.385195 2.203385 29 H 2.175241 3.983168 4.010026 3.351281 2.462469 30 H 2.198131 2.683889 2.764718 2.741718 3.101661 6 7 8 9 10 6 H 0.000000 7 C 2.185130 0.000000 8 H 2.624345 1.108797 0.000000 9 H 2.430820 1.109731 1.769751 0.000000 10 C 3.467307 1.535886 2.185662 2.180351 0.000000 11 H 4.330657 2.182833 2.455176 2.584603 1.103750 12 H 3.764024 2.177063 3.087697 2.443429 1.106796 13 C 3.910022 2.507625 2.882952 3.468874 1.535114 14 H 4.978093 3.473817 3.839270 4.326994 2.181056 15 H 4.070353 2.723750 2.658113 3.782224 2.170113 16 C 3.501501 3.009382 3.592839 3.934429 2.538192 17 H 4.112915 3.851571 4.218651 4.858883 3.470286 18 H 4.176535 3.702031 4.458175 4.458250 2.984393 19 C 4.079356 5.137474 5.815553 5.744885 5.300502 20 H 4.573741 5.893769 6.453508 6.516787 6.205112 21 H 4.635193 5.290247 5.929321 6.029208 5.176748 22 C 4.752615 5.786037 6.646583 6.164566 5.865125 23 H 5.704402 6.496530 7.375432 6.923658 6.344803 24 H 5.176466 6.514641 7.336202 6.819062 6.772736 25 C 4.308444 5.122353 6.118176 5.266963 5.188585 26 H 4.494666 4.816832 5.856273 5.014327 4.574661 27 H 5.202396 6.039536 7.065445 6.048898 6.094967 28 C 3.069092 4.185130 5.138714 4.147279 4.661490 29 H 3.659882 4.915928 5.838746 4.670535 5.517473 30 H 2.777729 3.379020 4.409643 3.227795 3.780050 11 12 13 14 15 11 H 0.000000 12 H 1.770417 0.000000 13 C 2.184300 2.175961 0.000000 14 H 2.484873 2.549273 1.104257 0.000000 15 H 2.541936 3.088427 1.107382 1.769550 0.000000 16 C 3.499619 2.764306 1.541109 2.180528 2.178187 17 H 4.325852 3.829050 2.179351 2.632203 2.389106 18 H 3.918010 2.804129 2.182047 2.396228 3.064414 19 C 6.390728 5.180670 4.710996 5.303261 5.188431 20 H 7.287172 6.183348 5.554332 6.186535 5.878819 21 H 6.216472 5.095557 4.321208 4.737800 4.798447 22 C 6.948584 5.451100 5.542385 6.030865 6.233920 23 H 7.390805 5.863063 5.885408 6.189856 6.634133 24 H 7.865808 6.383699 6.511473 7.069434 7.136556 25 C 6.219836 4.571793 5.256694 5.756271 6.092059 26 H 5.552990 3.847133 4.619628 4.963967 5.565676 27 H 7.078794 5.370289 6.265779 6.705363 7.142278 28 C 5.669799 4.179710 5.045643 5.774559 5.756740 29 H 6.460993 4.994058 6.056069 6.795500 6.749778 30 H 4.721648 3.224966 4.410093 5.123483 5.175737 16 17 18 19 20 16 C 0.000000 17 H 1.108346 0.000000 18 H 1.108748 1.772664 0.000000 19 C 3.192040 3.160628 3.098892 0.000000 20 H 4.052536 3.812492 4.097699 1.102803 0.000000 21 H 2.789668 2.528978 2.581712 1.101568 1.770102 22 C 4.107959 4.354034 3.661915 1.577731 2.210829 23 H 4.457985 4.611579 3.801246 2.199317 2.774847 24 H 5.070352 5.258531 4.725497 2.186745 2.321079 25 C 4.083656 4.697022 3.569512 2.660938 3.504726 26 H 3.578826 4.294090 2.862641 3.002544 4.017272 27 H 5.147192 5.768168 4.551152 3.576769 4.284663 28 C 4.087622 4.829514 3.945107 3.153698 3.883545 29 H 5.170848 5.916673 5.027460 4.041014 4.619668 30 H 3.745311 4.663908 3.639152 3.748649 4.607723 21 22 23 24 25 21 H 0.000000 22 C 2.222600 0.000000 23 H 2.364297 1.102069 0.000000 24 H 3.018620 1.105538 1.770928 0.000000 25 C 3.252532 1.560649 2.178672 2.178043 0.000000 26 H 3.247649 2.176687 2.423682 3.068294 1.104340 27 H 4.176685 2.177942 2.536514 2.419719 1.101634 28 C 3.937880 2.660493 3.578354 3.006121 1.580125 29 H 4.914297 3.340381 4.241341 3.380923 2.233322 30 H 4.333318 3.445262 4.237803 3.991359 2.212834 26 27 28 29 30 26 H 0.000000 27 H 1.777062 0.000000 28 C 2.184963 2.199671 0.000000 29 H 2.974184 2.351886 1.099482 0.000000 30 H 2.295306 2.853525 1.102630 1.770325 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524848 0.6408736 0.5775624 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8203909548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000071 0.000382 -0.000005 Rot= 1.000000 -0.000073 0.000027 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742270162434E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.54D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.34D-06 Max=3.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.20D-07 Max=4.46D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.95D-08 Max=7.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.57D-08 NDo= 93 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 0.002136998 -0.000151251 -0.000714951 2 6 -0.000727576 -0.001613074 0.001201550 3 6 0.000160548 -0.002048445 0.000472978 4 6 0.000131538 -0.001391907 -0.000285362 5 1 0.000216398 0.000135171 -0.000042263 6 1 -0.000065325 -0.000246830 0.000243994 7 6 -0.002445467 0.001395524 -0.000805196 8 1 -0.000076726 0.000383679 -0.000135233 9 1 -0.000510830 0.000118152 -0.000167417 10 6 -0.001477899 0.001308157 -0.000414083 11 1 -0.000150287 0.000243451 -0.000079199 12 1 -0.000195761 -0.000018676 -0.000033291 13 6 0.001076244 0.001097816 0.000523612 14 1 0.000207211 0.000091807 0.000087053 15 1 0.000113024 0.000233636 0.000079163 16 6 0.001390105 -0.001204559 0.000341973 17 1 0.000221322 -0.000116505 0.000028214 18 1 0.000140717 -0.000164607 0.000026592 19 6 -0.001471430 0.000189524 -0.000161613 20 1 -0.000089128 0.000024708 0.000013316 21 1 -0.000230305 -0.000010427 -0.000101769 22 6 -0.001618369 0.001971451 0.001045388 23 1 -0.000389879 0.000192550 0.000138569 24 1 -0.000021771 0.000373738 0.000195615 25 6 0.000244799 0.000204602 -0.000127287 26 1 -0.000066922 -0.000149770 -0.000025096 27 1 0.000069520 0.000120284 -0.000006251 28 6 0.002788870 -0.000765749 -0.001054137 29 1 0.000380499 0.000034570 -0.000101997 30 1 0.000259878 -0.000237020 -0.000142872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788870 RMS 0.000790228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003993579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.73474 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541528 -0.941813 -0.907507 2 6 0 -1.212861 -0.820888 -0.891481 3 6 0 -0.525873 0.296042 -0.545928 4 6 0 0.893215 0.280430 -0.870795 5 1 0 2.393798 -1.120997 -1.552188 6 1 0 -0.780729 -1.570699 -1.555232 7 6 0 -2.549658 -1.181922 -0.331996 8 1 0 -3.328973 -1.105259 -1.117085 9 1 0 -2.538509 -2.246592 -0.019573 10 6 0 -2.905364 -0.287805 0.865099 11 1 0 -3.956887 -0.441350 1.163434 12 1 0 -2.287692 -0.567299 1.739949 13 6 0 -2.655181 1.181722 0.498650 14 1 0 -2.992901 1.844479 1.314839 15 1 0 -3.262763 1.447260 -0.388272 16 6 0 -1.165250 1.435772 0.198440 17 1 0 -1.059001 2.366913 -0.393312 18 1 0 -0.615636 1.607565 1.146007 19 6 0 1.911555 1.351137 -0.615820 20 1 0 2.498654 1.625952 -1.507988 21 1 0 1.446859 2.277365 -0.242315 22 6 0 2.859200 0.718503 0.475585 23 1 0 3.164399 1.504618 1.185137 24 1 0 3.779017 0.374800 -0.032337 25 6 0 2.268256 -0.478603 1.284023 26 1 0 1.523820 -0.081950 1.996810 27 1 0 3.077681 -0.935600 1.875299 28 6 0 1.560506 -1.603831 0.429581 29 1 0 2.132901 -2.542496 0.441423 30 1 0 0.566952 -1.826400 0.852796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.757088 0.000000 3 C 2.436631 1.356058 0.000000 4 C 1.384029 2.376738 1.455882 0.000000 5 H 1.083552 3.678938 3.397799 2.163341 0.000000 6 H 2.491571 1.090652 2.137375 2.587899 3.206223 7 C 4.138438 1.493451 2.515125 3.779174 5.092185 8 H 4.877747 2.147020 3.185473 4.450580 5.739310 9 H 4.374651 2.133119 3.285231 4.345935 5.286164 10 C 4.831636 2.496861 2.827340 4.214905 5.883758 11 H 5.896764 3.449116 3.903527 5.308723 6.940297 12 H 4.670354 2.853768 3.012407 4.201523 5.749878 13 C 4.909078 2.832525 2.531704 3.908814 5.916135 14 H 5.767434 3.891089 3.456348 4.724949 6.784573 15 H 5.390593 3.098357 2.973336 4.343556 6.320391 16 C 3.768644 2.506533 1.503951 2.591400 4.718961 17 H 4.239672 3.230159 2.143834 2.896990 5.042850 18 H 3.920409 3.225743 2.142613 2.847000 4.876680 19 C 2.340859 3.815187 2.656909 1.499481 2.687153 20 H 2.805367 4.488033 3.441218 2.189493 2.749305 21 H 3.288548 4.134573 2.812382 2.165469 3.763154 22 C 2.530978 4.562923 3.560993 2.422755 2.777088 23 H 3.605259 5.374079 4.251511 3.299056 3.870482 24 H 2.739662 5.204482 4.336133 3.006621 2.542869 25 C 2.354888 4.119241 3.428695 2.666479 2.910759 26 H 3.028982 4.046933 3.287800 2.958401 3.798929 27 H 3.178649 5.106562 4.512746 3.713711 3.499962 28 C 1.492123 3.170136 2.985651 2.384679 2.203386 29 H 2.175205 3.991827 4.012635 3.350768 2.462359 30 H 2.197944 2.687245 2.766849 2.741522 3.101436 6 7 8 9 10 6 H 0.000000 7 C 2.185536 0.000000 8 H 2.627195 1.108862 0.000000 9 H 2.429994 1.109620 1.769749 0.000000 10 C 3.466684 1.535906 2.185573 2.180384 0.000000 11 H 4.330653 2.182899 2.456790 2.582674 1.103757 12 H 3.759783 2.177003 3.088092 2.445169 1.106796 13 C 3.912522 2.507572 2.880083 3.469223 1.535053 14 H 4.979404 3.473850 3.837728 4.327123 2.180955 15 H 4.078035 2.724754 2.655354 3.782199 2.170052 16 C 3.501727 3.008367 3.587359 3.936138 2.538336 17 H 4.114886 3.849682 4.211010 4.859327 3.469897 18 H 4.174364 3.702185 4.454570 4.462123 2.985664 19 C 4.082648 5.138032 5.809327 5.753454 5.299241 20 H 4.579865 5.895131 6.447755 6.525717 6.204629 21 H 4.636108 5.286479 5.917427 6.033155 5.171877 22 C 4.755391 5.789607 6.645012 6.178367 5.864689 23 H 5.703616 6.493816 7.367195 6.931527 6.336973 24 H 5.186083 6.524209 7.341033 6.839809 6.776827 25 C 4.307012 5.130154 6.122662 5.284897 5.194059 26 H 4.488243 4.819388 5.856031 5.025335 4.576114 27 H 5.201848 6.049775 7.073073 6.070488 6.102210 28 C 3.069521 4.201364 5.152451 4.173344 4.676066 29 H 3.663367 4.937175 5.858896 4.703418 5.535995 30 H 2.771322 3.395931 4.424784 3.252918 3.797947 11 12 13 14 15 11 H 0.000000 12 H 1.770436 0.000000 13 C 2.184202 2.175993 0.000000 14 H 2.485398 2.548472 1.104295 0.000000 15 H 2.540954 3.088452 1.107383 1.769519 0.000000 16 C 3.499720 2.765578 1.540962 2.180298 2.178055 17 H 4.325222 3.830155 2.179006 2.632621 2.387961 18 H 3.919479 2.806879 2.181779 2.394999 3.063820 19 C 6.388847 5.183022 4.703810 5.293819 5.180211 20 H 7.285893 6.186158 5.548509 6.178454 5.871935 21 H 6.210315 5.095915 4.310012 4.724785 4.784446 22 C 6.948196 5.453659 5.533851 6.018244 6.225413 23 H 7.382410 5.858836 5.868820 6.168037 6.617199 24 H 7.870208 6.390109 6.506303 7.059300 7.131867 25 C 6.226423 4.579563 5.254877 5.751299 6.090788 26 H 5.555343 3.850865 4.615778 4.957518 5.562237 27 H 7.087749 5.379702 6.264497 6.700368 7.141639 28 C 5.686082 4.195246 5.053325 5.779969 5.765585 29 H 6.482410 5.012905 6.066202 6.803106 6.761637 30 H 4.741306 3.243666 4.422257 5.134334 5.188817 16 17 18 19 20 16 C 0.000000 17 H 1.108370 0.000000 18 H 1.108816 1.772762 0.000000 19 C 3.183851 3.147303 3.091356 0.000000 20 H 4.046264 3.801109 4.091800 1.102802 0.000000 21 H 2.779507 2.512002 2.574870 1.101520 1.769898 22 C 4.097252 4.338725 3.648888 1.577789 2.210886 23 H 4.441190 4.590443 3.781640 2.199231 2.776844 24 H 5.062083 5.244543 4.713934 2.186572 2.319969 25 C 4.078270 4.688396 3.562020 2.661688 3.503935 26 H 3.573334 4.287258 2.855801 3.004981 4.018811 27 H 5.141763 5.758935 4.543143 3.576966 4.282926 28 C 4.089298 4.827606 3.944861 3.154034 3.881468 29 H 5.173341 5.915008 5.027316 4.040685 4.616269 30 H 3.751063 4.666946 3.643707 3.749871 4.606898 21 22 23 24 25 21 H 0.000000 22 C 2.222642 0.000000 23 H 2.363197 1.102084 0.000000 24 H 3.017085 1.105522 1.771013 0.000000 25 C 3.255727 1.560721 2.178535 2.177957 0.000000 26 H 3.253609 2.176715 2.422295 3.067893 1.104348 27 H 4.179355 2.177841 2.537421 2.418283 1.101645 28 C 3.940563 2.661194 3.578518 3.008345 1.580228 29 H 4.916219 3.341076 4.242197 3.383011 2.233372 30 H 4.337556 3.445754 4.237082 3.993257 2.212905 26 27 28 29 30 26 H 0.000000 27 H 1.777067 0.000000 28 C 2.184874 2.199649 0.000000 29 H 2.973969 2.351749 1.099486 0.000000 30 H 2.295097 2.853559 1.102632 1.770372 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522451 0.6404167 0.5770554 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7699878578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000069 0.000381 -0.000012 Rot= 1.000000 -0.000073 0.000027 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737919847223E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.53D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.32D-06 Max=3.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=4.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.91D-08 Max=7.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.54D-08 NDo= 93 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 0.002030727 -0.000155364 -0.000694748 2 6 -0.000696265 -0.001544977 0.001172539 3 6 0.000157887 -0.001968290 0.000490162 4 6 0.000117257 -0.001350767 -0.000250319 5 1 0.000202112 0.000129811 -0.000045200 6 1 -0.000064678 -0.000235014 0.000234511 7 6 -0.002319058 0.001353543 -0.000775344 8 1 -0.000066617 0.000365498 -0.000130265 9 1 -0.000486329 0.000118682 -0.000160177 10 6 -0.001443867 0.001280936 -0.000426258 11 1 -0.000146779 0.000237072 -0.000083022 12 1 -0.000195083 -0.000015516 -0.000032075 13 6 0.001035949 0.001063448 0.000493164 14 1 0.000198032 0.000087623 0.000082614 15 1 0.000111932 0.000226304 0.000074690 16 6 0.001335107 -0.001160090 0.000356260 17 1 0.000214132 -0.000112526 0.000030073 18 1 0.000133230 -0.000159183 0.000028905 19 6 -0.001424403 0.000162446 -0.000175375 20 1 -0.000085960 0.000018359 0.000010364 21 1 -0.000220222 -0.000010209 -0.000103256 22 6 -0.001592673 0.001898769 0.001006690 23 1 -0.000382248 0.000183303 0.000132335 24 1 -0.000025111 0.000362933 0.000191279 25 6 0.000229919 0.000198830 -0.000129675 26 1 -0.000066428 -0.000146170 -0.000027951 27 1 0.000065214 0.000119260 -0.000003899 28 6 0.002747543 -0.000750459 -0.001026816 29 1 0.000376729 0.000037734 -0.000101872 30 1 0.000259952 -0.000235987 -0.000137336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747543 RMS 0.000764386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.004101860 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.91013 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547914 -0.942341 -0.909717 2 6 0 -1.214995 -0.825713 -0.887753 3 6 0 -0.525372 0.289815 -0.544324 4 6 0 0.893539 0.276161 -0.871557 5 1 0 2.401529 -1.116177 -1.554131 6 1 0 -0.782948 -1.579750 -1.546660 7 6 0 -2.556942 -1.177578 -0.334404 8 1 0 -3.332153 -1.091463 -1.122662 9 1 0 -2.556754 -2.243135 -0.025205 10 6 0 -2.909965 -0.283726 0.863706 11 1 0 -3.962707 -0.432440 1.160218 12 1 0 -2.295006 -0.567939 1.738948 13 6 0 -2.651907 1.185103 0.500190 14 1 0 -2.985535 1.847930 1.318056 15 1 0 -3.258679 1.455885 -0.385699 16 6 0 -1.161017 1.432098 0.199614 17 1 0 -1.050886 2.362790 -0.392182 18 1 0 -0.610601 1.601572 1.147211 19 6 0 1.907039 1.351624 -0.616419 20 1 0 2.495457 1.626541 -1.507689 21 1 0 1.438487 2.277182 -0.246232 22 6 0 2.854077 0.724499 0.478760 23 1 0 3.150099 1.512088 1.190586 24 1 0 3.778669 0.388263 -0.025437 25 6 0 2.268979 -0.477983 1.283597 26 1 0 1.520981 -0.087333 1.995986 27 1 0 3.080281 -0.931133 1.875281 28 6 0 1.569292 -1.606216 0.426303 29 1 0 2.147476 -2.541344 0.437489 30 1 0 0.576527 -1.835521 0.847773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.765457 0.000000 3 C 2.439311 1.355701 0.000000 4 C 1.383623 2.379139 1.456220 0.000000 5 H 1.083580 3.688858 3.400481 2.162995 0.000000 6 H 2.498981 1.090594 2.136889 2.590517 3.218050 7 C 4.151646 1.493595 2.514873 3.782554 5.106656 8 H 4.886987 2.146663 3.181261 4.448587 5.749946 9 H 4.395762 2.133868 3.288135 4.355191 5.309634 10 C 4.842674 2.496854 2.828035 4.217968 5.894987 11 H 5.908602 3.449459 3.904150 5.311624 6.952602 12 H 4.682268 2.851741 3.013416 4.206430 5.762149 13 C 4.914504 2.834516 2.532726 3.908714 5.920586 14 H 5.770680 3.892142 3.456672 4.723566 6.786446 15 H 5.397168 3.103932 2.975878 4.343814 6.326033 16 C 3.769202 2.506589 1.504094 2.589362 4.718163 17 H 4.236212 3.230955 2.143953 2.892163 5.037112 18 H 3.919393 3.224606 2.142256 2.845097 4.874047 19 C 2.340357 3.815955 2.655044 1.499633 2.685864 20 H 2.802599 4.490582 3.440976 2.189596 2.744719 21 H 3.289000 4.132853 2.809845 2.166122 3.762039 22 C 2.532249 4.563755 3.557573 2.422410 2.779484 23 H 3.605897 5.370182 4.244167 3.297273 3.873190 24 H 2.743853 5.210951 4.336325 3.008731 2.548874 25 C 2.355035 4.119921 3.426253 2.665568 2.911625 26 H 3.029006 4.043108 3.283745 2.957806 3.799633 27 H 3.178756 5.108313 4.510647 3.712750 3.500830 28 C 1.492025 3.176190 2.987419 2.384204 2.203378 29 H 2.175143 4.000734 4.015413 3.350268 2.462151 30 H 2.197757 2.690969 2.769327 2.741495 3.101166 6 7 8 9 10 6 H 0.000000 7 C 2.185947 0.000000 8 H 2.629952 1.108926 0.000000 9 H 2.429258 1.109512 1.769747 0.000000 10 C 3.466085 1.535925 2.185484 2.180414 0.000000 11 H 4.330633 2.182957 2.458344 2.580804 1.103766 12 H 3.755703 2.176938 3.088457 2.446841 1.106797 13 C 3.914973 2.507554 2.877349 3.469569 1.534991 14 H 4.980660 3.473905 3.836311 4.327241 2.180849 15 H 4.085604 2.725839 2.652828 3.782249 2.169992 16 C 3.501948 3.007357 3.581984 3.937762 2.538483 17 H 4.116822 3.847824 4.203527 4.859717 3.469507 18 H 4.172225 3.702311 4.451023 4.465854 2.986938 19 C 4.085870 5.138436 5.802938 5.761708 5.297987 20 H 4.585821 5.896306 6.441803 6.534293 6.204130 21 H 4.637005 5.282670 5.905498 6.036893 5.167132 22 C 4.758134 5.792949 6.643170 6.191762 5.864203 23 H 5.702704 6.490780 7.358613 6.938877 6.328995 24 H 5.195724 6.533551 7.345562 6.860164 6.780854 25 C 4.305636 5.137789 6.126917 5.302492 5.199567 26 H 4.481712 4.821702 5.855524 5.035933 4.577544 27 H 5.201435 6.059845 7.080443 6.091745 6.109457 28 C 3.070231 4.217608 5.166085 4.199260 4.690847 29 H 3.667274 4.958551 5.878993 4.736327 5.554837 30 H 2.765304 3.413073 4.440047 3.278062 3.816274 11 12 13 14 15 11 H 0.000000 12 H 1.770456 0.000000 13 C 2.184096 2.176018 0.000000 14 H 2.485933 2.547627 1.104333 0.000000 15 H 2.539938 3.088471 1.107383 1.769488 0.000000 16 C 3.499819 2.766881 1.540813 2.180068 2.177922 17 H 4.324575 3.831281 2.178656 2.633033 2.386811 18 H 3.920967 2.809653 2.181516 2.393782 3.063226 19 C 6.386958 5.185523 4.696651 5.284486 5.171919 20 H 7.284573 6.189097 5.542725 6.170505 5.864987 21 H 6.204277 5.096530 4.298966 4.712030 4.770467 22 C 6.947764 5.456328 5.525257 6.005629 6.216752 23 H 7.373881 5.854603 5.852080 6.146141 6.600021 24 H 7.874531 6.396632 6.501042 7.049118 7.126983 25 C 6.233073 4.587525 5.253065 5.746388 6.089450 26 H 5.557737 3.854712 4.611886 4.951113 5.558696 27 H 7.096737 5.389267 6.263170 6.695357 7.140889 28 C 5.702578 4.211158 5.061170 5.785568 5.774524 29 H 6.504164 5.032273 6.076546 6.810942 6.773625 30 H 4.761397 3.262922 4.434836 5.145607 5.202271 16 17 18 19 20 16 C 0.000000 17 H 1.108394 0.000000 18 H 1.108882 1.772861 0.000000 19 C 3.175744 3.134016 3.084052 0.000000 20 H 4.040110 3.789851 4.086162 1.102804 0.000000 21 H 2.769542 2.495117 2.568442 1.101470 1.769688 22 C 4.086514 4.323340 3.635942 1.577842 2.210943 23 H 4.424267 4.569149 3.762015 2.199140 2.778911 24 H 5.053785 5.230475 4.702438 2.186396 2.318844 25 C 4.072873 4.679714 3.554593 2.662428 3.503083 26 H 3.567736 4.280298 2.848941 3.007375 4.020287 27 H 5.136275 5.749596 4.535117 3.577156 4.281145 28 C 4.091128 4.825791 3.944813 3.154388 3.879282 29 H 5.175998 5.913409 5.027370 4.040264 4.612599 30 H 3.757194 4.670308 3.648637 3.751269 4.606123 21 22 23 24 25 21 H 0.000000 22 C 2.222686 0.000000 23 H 2.362081 1.102099 0.000000 24 H 3.015497 1.105505 1.771100 0.000000 25 C 3.258991 1.560789 2.178395 2.177870 0.000000 26 H 3.259644 2.176738 2.420918 3.067491 1.104358 27 H 4.182055 2.177740 2.538308 2.416874 1.101656 28 C 3.943374 2.661890 3.578673 3.010542 1.580324 29 H 4.918163 3.341664 4.242961 3.384920 2.233410 30 H 4.342137 3.446318 4.236423 3.995175 2.212972 26 27 28 29 30 26 H 0.000000 27 H 1.777071 0.000000 28 C 2.184775 2.199627 0.000000 29 H 2.973816 2.351627 1.099493 0.000000 30 H 2.294896 2.853502 1.102633 1.770424 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7520109 0.6399693 0.5765482 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7201347498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000068 0.000379 -0.000019 Rot= 1.000000 -0.000072 0.000028 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733713016673E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=4.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.88D-08 Max=7.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.51D-08 NDo= 93 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 0.001929721 -0.000156557 -0.000674152 2 6 -0.000666720 -0.001477267 0.001142599 3 6 0.000154948 -0.001888888 0.000503776 4 6 0.000104410 -0.001308167 -0.000219010 5 1 0.000188772 0.000124718 -0.000047548 6 1 -0.000064013 -0.000223450 0.000225143 7 6 -0.002196650 0.001310057 -0.000744025 8 1 -0.000057300 0.000347389 -0.000125157 9 1 -0.000462189 0.000118693 -0.000152818 10 6 -0.001410380 0.001252581 -0.000435575 11 1 -0.000143245 0.000230612 -0.000086353 12 1 -0.000194188 -0.000012385 -0.000030770 13 6 0.000994441 0.001027979 0.000462390 14 1 0.000188701 0.000083626 0.000077993 15 1 0.000110706 0.000218646 0.000070068 16 6 0.001280147 -0.001117549 0.000370374 17 1 0.000207042 -0.000108551 0.000032191 18 1 0.000125766 -0.000154198 0.000031233 19 6 -0.001374309 0.000136638 -0.000188247 20 1 -0.000082454 0.000012366 0.000007629 21 1 -0.000210036 -0.000010011 -0.000104415 22 6 -0.001563081 0.001825132 0.000968089 23 1 -0.000374036 0.000173994 0.000126116 24 1 -0.000028132 0.000351850 0.000186851 25 6 0.000216017 0.000192331 -0.000131641 26 1 -0.000065560 -0.000142468 -0.000030477 27 1 0.000061002 0.000117743 -0.000001829 28 6 0.002699855 -0.000731839 -0.000999050 29 1 0.000371599 0.000040726 -0.000101340 30 1 0.000259166 -0.000233751 -0.000132047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699855 RMS 0.000738432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004220101 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.08553 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554197 -0.942888 -0.911938 2 6 0 -1.217109 -0.830485 -0.883994 3 6 0 -0.524864 0.283632 -0.542624 4 6 0 0.893833 0.271886 -0.872247 5 1 0 2.409016 -1.111381 -1.556223 6 1 0 -0.785223 -1.588659 -1.538146 7 6 0 -2.564083 -1.173230 -0.336792 8 1 0 -3.335068 -1.077889 -1.128217 9 1 0 -2.574707 -2.239536 -0.030753 10 6 0 -2.914618 -0.279600 0.862237 11 1 0 -3.968599 -0.423472 1.156767 12 1 0 -2.302537 -0.568481 1.737969 13 6 0 -2.648656 1.188485 0.501683 14 1 0 -2.978278 1.851346 1.321196 15 1 0 -3.254502 1.464511 -0.383222 16 6 0 -1.156816 1.428433 0.200877 17 1 0 -1.042763 2.358679 -0.390925 18 1 0 -0.605683 1.595556 1.148551 19 6 0 1.902533 1.352045 -0.617082 20 1 0 2.492290 1.626920 -1.507484 21 1 0 1.430224 2.277001 -0.250328 22 6 0 2.848876 0.730461 0.481920 23 1 0 3.135625 1.519466 1.195993 24 1 0 3.778211 0.401759 -0.018474 25 6 0 2.269682 -0.477362 1.283150 26 1 0 1.518075 -0.092756 1.995047 27 1 0 3.082814 -0.926576 1.875343 28 6 0 1.578221 -1.608618 0.423003 29 1 0 2.162358 -2.540060 0.433443 30 1 0 0.586370 -1.844865 0.842787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.773726 0.000000 3 C 2.441975 1.355358 0.000000 4 C 1.383233 2.381478 1.456534 0.000000 5 H 1.083609 3.698592 3.403101 2.162645 0.000000 6 H 2.506401 1.090536 2.136428 2.593122 3.229751 7 C 4.164623 1.493734 2.514603 3.785797 5.120796 8 H 4.895908 2.146300 3.177091 4.446462 5.760106 9 H 4.416519 2.134600 3.290934 4.364187 5.332663 10 C 4.853654 2.496865 2.828743 4.221004 5.906089 11 H 5.920355 3.449791 3.904770 5.314477 6.964733 12 H 4.694314 2.849822 3.014518 4.211440 5.774528 13 C 4.919862 2.836488 2.533738 3.908588 5.924897 14 H 5.773904 3.893173 3.456992 4.722195 6.788242 15 H 5.403582 3.109461 2.978390 4.343983 6.331397 16 C 3.769763 2.506650 1.504236 2.587346 4.717332 17 H 4.232730 3.231762 2.144074 2.887348 5.031304 18 H 3.918469 3.223470 2.141903 2.843286 4.871522 19 C 2.339871 3.816654 2.653169 1.499776 2.684582 20 H 2.799751 4.493020 3.440727 2.189682 2.740000 21 H 3.289496 4.131147 2.807370 2.166791 3.760921 22 C 2.533600 4.564484 3.554078 2.422034 2.782065 23 H 3.606588 5.366090 4.236657 3.295407 3.876082 24 H 2.748198 5.217354 4.336490 3.010885 2.555183 25 C 2.355217 4.120549 3.423748 2.664596 2.912633 26 H 3.028958 4.039103 3.279488 2.957028 3.800380 27 H 3.178973 5.110041 4.508493 3.711765 3.501970 28 C 1.491925 3.182390 2.989316 2.383769 2.203361 29 H 2.175056 4.009874 4.018346 3.349780 2.461856 30 H 2.197569 2.695047 2.772129 2.741625 3.100852 6 7 8 9 10 6 H 0.000000 7 C 2.186361 0.000000 8 H 2.632610 1.108991 0.000000 9 H 2.428606 1.109406 1.769746 0.000000 10 C 3.465515 1.535942 2.185395 2.180440 0.000000 11 H 4.330600 2.183006 2.459832 2.578997 1.103776 12 H 3.751790 2.176869 3.088793 2.448444 1.106799 13 C 3.917373 2.507566 2.874749 3.469911 1.534929 14 H 4.981863 3.473980 3.835014 4.327349 2.180740 15 H 4.093047 2.726996 2.650529 3.782369 2.169933 16 C 3.502161 3.006350 3.576720 3.939298 2.538630 17 H 4.118729 3.846001 4.196220 4.860058 3.469117 18 H 4.170108 3.702398 4.447530 4.469424 2.988205 19 C 4.089026 5.138700 5.796404 5.769655 5.296753 20 H 4.591621 5.897310 6.435677 6.542529 6.203632 21 H 4.637889 5.278831 5.893555 6.040430 5.162525 22 C 4.760847 5.796072 6.641072 6.204754 5.863679 23 H 5.701668 6.487428 7.349700 6.945712 6.320877 24 H 5.205392 6.542676 7.349805 6.880128 6.784826 25 C 4.304316 5.145263 6.130950 5.319747 5.205117 26 H 4.475082 4.823786 5.854764 5.046127 4.578967 27 H 5.201151 6.069747 7.087558 6.112660 6.116711 28 C 3.071217 4.233856 5.179611 4.225017 4.705828 29 H 3.671589 4.980034 5.899019 4.769233 5.573978 30 H 2.759665 3.430431 4.455423 3.303218 3.835016 11 12 13 14 15 11 H 0.000000 12 H 1.770476 0.000000 13 C 2.183985 2.176036 0.000000 14 H 2.486477 2.546741 1.104372 0.000000 15 H 2.538893 3.088486 1.107383 1.769458 0.000000 16 C 3.499914 2.768212 1.540664 2.179838 2.177788 17 H 4.323914 3.832426 2.178301 2.633432 2.385663 18 H 3.922467 2.812434 2.181257 2.392581 3.062637 19 C 6.385075 5.188188 4.689531 5.275276 5.163560 20 H 7.283229 6.192182 5.536994 6.162704 5.857983 21 H 6.198367 5.097411 4.288082 4.699549 4.756518 22 C 6.947297 5.459117 5.516614 5.993037 6.207941 23 H 7.365226 5.850373 5.835197 6.124185 6.582604 24 H 7.878785 6.403276 6.495700 7.038904 7.121906 25 C 6.239794 4.595688 5.251265 5.741552 6.088044 26 H 5.560186 3.858688 4.607967 4.944775 5.555064 27 H 7.105765 5.398991 6.261803 6.690349 7.140027 28 C 5.719282 4.227446 5.069168 5.791355 5.783540 29 H 6.526238 5.052148 6.087082 6.818995 6.785714 30 H 4.781912 3.282725 4.447803 5.157283 5.216068 16 17 18 19 20 16 C 0.000000 17 H 1.108420 0.000000 18 H 1.108948 1.772959 0.000000 19 C 3.167729 3.120773 3.076996 0.000000 20 H 4.034089 3.778727 4.080802 1.102808 0.000000 21 H 2.759788 2.478327 2.562449 1.101420 1.769472 22 C 4.075748 4.307877 3.623087 1.577890 2.211001 23 H 4.407221 4.547693 3.742383 2.199042 2.781046 24 H 5.045460 5.216325 4.691015 2.186217 2.317707 25 C 4.067464 4.670969 3.547229 2.663158 3.502171 26 H 3.562037 4.273205 2.842059 3.009730 4.021704 27 H 5.130728 5.740144 4.527073 3.577340 4.279320 28 C 4.093098 4.824053 3.944945 3.154755 3.876985 29 H 5.178798 5.911855 5.027599 4.039752 4.608663 30 H 3.763672 4.673960 3.653899 3.752830 4.605388 21 22 23 24 25 21 H 0.000000 22 C 2.222734 0.000000 23 H 2.360952 1.102114 0.000000 24 H 3.013856 1.105487 1.771190 0.000000 25 C 3.262324 1.560856 2.178251 2.177783 0.000000 26 H 3.265757 2.176757 2.419549 3.067087 1.104370 27 H 4.184786 2.177642 2.539179 2.415490 1.101666 28 C 3.946304 2.662579 3.578817 3.012719 1.580415 29 H 4.920126 3.342150 4.243641 3.386666 2.233438 30 H 4.347041 3.446949 4.235821 3.997116 2.213034 26 27 28 29 30 26 H 0.000000 27 H 1.777075 0.000000 28 C 2.184669 2.199607 0.000000 29 H 2.973720 2.351520 1.099504 0.000000 30 H 2.294703 2.853359 1.102633 1.770480 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517866 0.6395295 0.5760399 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6707392021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000066 0.000378 -0.000025 Rot= 1.000000 -0.000072 0.000028 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729650443252E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.29D-06 Max=3.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=4.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.85D-08 Max=7.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.49D-08 NDo= 93 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 0.001832929 -0.000155533 -0.000653339 2 6 -0.000638546 -0.001410080 0.001111765 3 6 0.000151715 -0.001810176 0.000514128 4 6 0.000092918 -0.001264375 -0.000190968 5 1 0.000176198 0.000119820 -0.000049356 6 1 -0.000063281 -0.000212145 0.000215842 7 6 -0.002077929 0.001265095 -0.000711503 8 1 -0.000048719 0.000329374 -0.000119947 9 1 -0.000438427 0.000118197 -0.000145369 10 6 -0.001377086 0.001223200 -0.000442428 11 1 -0.000139662 0.000224078 -0.000089237 12 1 -0.000193045 -0.000009291 -0.000029407 13 6 0.000952128 0.000991668 0.000431310 14 1 0.000179261 0.000079810 0.000073219 15 1 0.000109371 0.000210715 0.000065320 16 6 0.001225514 -0.001076667 0.000384307 17 1 0.000200082 -0.000104575 0.000034535 18 1 0.000118350 -0.000149610 0.000033574 19 6 -0.001321853 0.000112266 -0.000200056 20 1 -0.000078690 0.000006753 0.000005124 21 1 -0.000199804 -0.000009827 -0.000105240 22 6 -0.001530020 0.001750909 0.000929593 23 1 -0.000365300 0.000164675 0.000119920 24 1 -0.000030868 0.000340542 0.000182312 25 6 0.000203135 0.000185213 -0.000133225 26 1 -0.000064321 -0.000138675 -0.000032674 27 1 0.000056912 0.000115792 -0.000000048 28 6 0.002646208 -0.000710258 -0.000970760 29 1 0.000365242 0.000043544 -0.000100452 30 1 0.000257589 -0.000230438 -0.000126941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646208 RMS 0.000712367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004349531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.26092 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560384 -0.943448 -0.914170 2 6 0 -1.219206 -0.835205 -0.880206 3 6 0 -0.524348 0.277491 -0.540830 4 6 0 0.894100 0.267607 -0.872871 5 1 0 2.416275 -1.106605 -1.558456 6 1 0 -0.787557 -1.597430 -1.529689 7 6 0 -2.571084 -1.168880 -0.339154 8 1 0 -3.337729 -1.064545 -1.133746 9 1 0 -2.592366 -2.235804 -0.036208 10 6 0 -2.919328 -0.275425 0.860692 11 1 0 -3.974568 -0.414444 1.153079 12 1 0 -2.310292 -0.568922 1.737015 13 6 0 -2.645432 1.191866 0.503122 14 1 0 -2.971140 1.854731 1.324248 15 1 0 -3.250228 1.473127 -0.380853 16 6 0 -1.152648 1.424772 0.202234 17 1 0 -1.034622 2.354583 -0.389522 18 1 0 -0.600885 1.589498 1.150038 19 6 0 1.898045 1.352400 -0.617808 20 1 0 2.489164 1.627090 -1.507371 21 1 0 1.422077 2.276820 -0.254603 22 6 0 2.843602 0.736385 0.485064 23 1 0 3.120984 1.526747 1.201358 24 1 0 3.777645 0.415285 -0.011445 25 6 0 2.270369 -0.476744 1.282682 26 1 0 1.515111 -0.098219 1.993996 27 1 0 3.085283 -0.921940 1.875477 28 6 0 1.587286 -1.611029 0.419679 29 1 0 2.177523 -2.538643 0.429290 30 1 0 0.596472 -1.854407 0.837832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781905 0.000000 3 C 2.444624 1.355026 0.000000 4 C 1.382857 2.383760 1.456827 0.000000 5 H 1.083639 3.708154 3.405664 2.162291 0.000000 6 H 2.513839 1.090476 2.135990 2.595717 3.241339 7 C 4.177379 1.493871 2.514317 3.788912 5.134620 8 H 4.904528 2.145931 3.172967 4.444217 5.769810 9 H 4.436928 2.135316 3.293629 4.372930 5.355260 10 C 4.864588 2.496897 2.829472 4.224022 5.917077 11 H 5.932036 3.450116 3.905396 5.317292 6.976702 12 H 4.706504 2.848020 3.015723 4.216564 5.787025 13 C 4.925157 2.838438 2.534741 3.908440 5.929077 14 H 5.777113 3.894181 3.457310 4.720845 6.789973 15 H 5.409829 3.114931 2.980865 4.344055 6.336483 16 C 3.770327 2.506711 1.504379 2.585355 4.716472 17 H 4.229223 3.232583 2.144198 2.882545 5.025428 18 H 3.917634 3.222327 2.141554 2.841573 4.869103 19 C 2.339394 3.817292 2.651290 1.499912 2.683298 20 H 2.796817 4.495358 3.440476 2.189752 2.735143 21 H 3.290028 4.129462 2.804962 2.167476 3.759790 22 C 2.535023 4.565114 3.550511 2.421631 2.784815 23 H 3.607325 5.361807 4.228983 3.293458 3.879141 24 H 2.752692 5.223695 4.336632 3.013087 2.561781 25 C 2.355430 4.121130 3.421186 2.663566 2.913774 26 H 3.028843 4.034931 3.275041 2.956079 3.801165 27 H 3.179294 5.111745 4.506286 3.710757 3.503366 28 C 1.491824 3.188730 2.991334 2.383372 2.203335 29 H 2.174946 4.019235 4.021424 3.349304 2.461477 30 H 2.197381 2.699465 2.775236 2.741902 3.100498 6 7 8 9 10 6 H 0.000000 7 C 2.186778 0.000000 8 H 2.635169 1.109056 0.000000 9 H 2.428032 1.109304 1.769746 0.000000 10 C 3.464977 1.535958 2.185304 2.180463 0.000000 11 H 4.330558 2.183048 2.461252 2.577254 1.103787 12 H 3.748053 2.176796 3.089100 2.449976 1.106801 13 C 3.919719 2.507604 2.872282 3.470247 1.534868 14 H 4.983012 3.474072 3.833836 4.327446 2.180627 15 H 4.100353 2.728218 2.648449 3.782556 2.169876 16 C 3.502364 3.005344 3.571571 3.940743 2.538778 17 H 4.120611 3.844222 4.189106 4.860355 3.468731 18 H 4.168008 3.702435 4.444089 4.472819 2.989454 19 C 4.092124 5.138834 5.789744 5.777305 5.295551 20 H 4.597274 5.898160 6.429399 6.550436 6.203151 21 H 4.638765 5.274972 5.881612 6.043775 5.158065 22 C 4.763532 5.798983 6.638731 6.217345 5.863124 23 H 5.700508 6.483766 7.340468 6.952030 6.312626 24 H 5.215089 6.551590 7.353775 6.899704 6.788752 25 C 4.303055 5.152579 6.134770 5.336661 5.210716 26 H 4.468363 4.825649 5.853769 5.055923 4.580396 27 H 5.200994 6.079479 7.094424 6.133227 6.123980 28 C 3.072474 4.250101 5.193028 4.250607 4.721006 29 H 3.676300 5.001603 5.918957 4.802108 5.593403 30 H 2.754401 3.447993 4.470898 3.328377 3.854160 11 12 13 14 15 11 H 0.000000 12 H 1.770497 0.000000 13 C 2.183868 2.176048 0.000000 14 H 2.487031 2.545819 1.104411 0.000000 15 H 2.537821 3.088496 1.107383 1.769429 0.000000 16 C 3.500007 2.769568 1.540514 2.179609 2.177652 17 H 4.323241 3.833585 2.177942 2.633811 2.384523 18 H 3.923968 2.815206 2.181005 2.391402 3.062056 19 C 6.383209 5.191027 4.682460 5.266202 5.155137 20 H 7.281874 6.195425 5.531327 6.155064 5.850929 21 H 6.192596 5.098565 4.277371 4.687354 4.742605 22 C 6.946805 5.462036 5.507929 5.980482 6.198981 23 H 7.356453 5.846153 5.818181 6.102184 6.564953 24 H 7.882979 6.410050 6.490283 7.028668 7.116635 25 C 6.246592 4.604060 5.249483 5.736804 6.086570 26 H 5.562707 3.862810 4.604035 4.938525 5.551350 27 H 7.114837 5.408884 6.260402 6.685359 7.139053 28 C 5.736192 4.244110 5.077310 5.797325 5.792616 29 H 6.548612 5.072517 6.097790 6.827256 6.797876 30 H 4.802840 3.303070 4.461137 5.169348 5.230179 16 17 18 19 20 16 C 0.000000 17 H 1.108447 0.000000 18 H 1.109013 1.773057 0.000000 19 C 3.159815 3.107575 3.070203 0.000000 20 H 4.028211 3.767746 4.075739 1.102815 0.000000 21 H 2.750254 2.461630 2.556914 1.101370 1.769252 22 C 4.064958 4.292330 3.610331 1.577935 2.211058 23 H 4.390054 4.526066 3.722752 2.198941 2.783249 24 H 5.037113 5.202089 4.679674 2.186037 2.316559 25 C 4.062041 4.662151 3.539923 2.663880 3.501198 26 H 3.556241 4.265974 2.835153 3.012051 4.023064 27 H 5.125121 5.730572 4.519007 3.577517 4.277450 28 C 4.095193 4.822374 3.945236 3.155132 3.874573 29 H 5.181723 5.910330 5.027979 4.039151 4.604466 30 H 3.770466 4.677869 3.659455 3.754542 4.604680 21 22 23 24 25 21 H 0.000000 22 C 2.222787 0.000000 23 H 2.359812 1.102130 0.000000 24 H 3.012165 1.105469 1.771283 0.000000 25 C 3.265725 1.560921 2.178104 2.177697 0.000000 26 H 3.271951 2.176770 2.418185 3.066682 1.104383 27 H 4.187549 2.177545 2.540036 2.414128 1.101676 28 C 3.949344 2.663261 3.578951 3.014878 1.580500 29 H 4.922102 3.342541 4.244244 3.388263 2.233456 30 H 4.352249 3.447643 4.235270 3.999079 2.213092 26 27 28 29 30 26 H 0.000000 27 H 1.777078 0.000000 28 C 2.184554 2.199589 0.000000 29 H 2.973678 2.351428 1.099518 0.000000 30 H 2.294517 2.853136 1.102632 1.770540 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7515763 0.6390956 0.5755298 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6217299990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000065 0.000376 -0.000031 Rot= 1.000000 -0.000071 0.000029 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725732840553E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.27D-06 Max=3.18D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.83D-08 Max=7.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=1.46D-08 NDo= 93 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 0.001739613 -0.000152742 -0.000632242 2 6 -0.000611422 -0.001343536 0.001080028 3 6 0.000148264 -0.001732177 0.000521506 4 6 0.000082495 -0.001219490 -0.000165880 5 1 0.000164287 0.000115028 -0.000050728 6 1 -0.000062477 -0.000201071 0.000206605 7 6 -0.001962647 0.001218709 -0.000678050 8 1 -0.000040833 0.000311474 -0.000114665 9 1 -0.000415047 0.000117213 -0.000137844 10 6 -0.001343677 0.001192872 -0.000447145 11 1 -0.000136001 0.000217479 -0.000091707 12 1 -0.000191639 -0.000006240 -0.000028014 13 6 0.000909348 0.000954740 0.000399963 14 1 0.000169754 0.000076175 0.000068314 15 1 0.000107947 0.000202554 0.000060459 16 6 0.001171440 -0.001037189 0.000398038 17 1 0.000193272 -0.000100593 0.000037090 18 1 0.000111001 -0.000145378 0.000035913 19 6 -0.001267618 0.000089359 -0.000210679 20 1 -0.000074740 0.000001543 0.000002847 21 1 -0.000189607 -0.000009666 -0.000105711 22 6 -0.001493864 0.001676433 0.000891184 23 1 -0.000356078 0.000155371 0.000113745 24 1 -0.000033343 0.000329056 0.000177654 25 6 0.000191303 0.000177599 -0.000134502 26 1 -0.000062737 -0.000134801 -0.000034545 27 1 0.000052976 0.000113437 0.000001440 28 6 0.002587006 -0.000686169 -0.000941884 29 1 0.000357757 0.000046169 -0.000099228 30 1 0.000255266 -0.000226159 -0.000121965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587006 RMS 0.000686201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004491787 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.43631 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566480 -0.944017 -0.916413 2 6 0 -1.221288 -0.839871 -0.876387 3 6 0 -0.523824 0.271393 -0.538945 4 6 0 0.894342 0.263326 -0.873433 5 1 0 2.423315 -1.101845 -1.560825 6 1 0 -0.789950 -1.606063 -1.521291 7 6 0 -2.577947 -1.164534 -0.341487 8 1 0 -3.340144 -1.051445 -1.139244 9 1 0 -2.609724 -2.231947 -0.041562 10 6 0 -2.924099 -0.271201 0.859074 11 1 0 -3.980617 -0.405353 1.149154 12 1 0 -2.318277 -0.569255 1.736090 13 6 0 -2.642238 1.195245 0.504504 14 1 0 -2.964132 1.858091 1.327200 15 1 0 -3.245852 1.481725 -0.378603 16 6 0 -1.148512 1.421109 0.203693 17 1 0 -1.026456 2.350503 -0.387954 18 1 0 -0.596214 1.583378 1.151684 19 6 0 1.893580 1.352689 -0.618599 20 1 0 2.486088 1.627051 -1.507348 21 1 0 1.414051 2.276639 -0.259057 22 6 0 2.838260 0.742270 0.488190 23 1 0 3.106178 1.533927 1.206678 24 1 0 3.776973 0.428840 -0.004351 25 6 0 2.271042 -0.476130 1.282192 26 1 0 1.512099 -0.103724 1.992838 27 1 0 3.087690 -0.917234 1.875678 28 6 0 1.596478 -1.613441 0.416330 29 1 0 2.192950 -2.537088 0.425036 30 1 0 0.606823 -1.864125 0.832905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790000 0.000000 3 C 2.447260 1.354707 0.000000 4 C 1.382496 2.385989 1.457101 0.000000 5 H 1.083670 3.717555 3.408174 2.161934 0.000000 6 H 2.521299 1.090415 2.135573 2.598302 3.252824 7 C 4.189922 1.494005 2.514020 3.791905 5.148139 8 H 4.912856 2.145555 3.168898 4.441863 5.779076 9 H 4.456996 2.136016 3.296222 4.381424 5.377432 10 C 4.875483 2.496953 2.830227 4.227031 5.927960 11 H 5.943654 3.450438 3.906031 5.320077 6.988521 12 H 4.718851 2.846340 3.017040 4.221815 5.799654 13 C 4.930392 2.840362 2.535737 3.908271 5.933130 14 H 5.780317 3.895164 3.457630 4.719522 6.791649 15 H 5.415903 3.120330 2.983295 4.344026 6.341288 16 C 3.770894 2.506770 1.504523 2.583392 4.715588 17 H 4.225689 3.233421 2.144326 2.877753 5.019487 18 H 3.916886 3.221168 2.141207 2.839964 4.866794 19 C 2.338920 3.817875 2.649412 1.500043 2.682004 20 H 2.793793 4.497606 3.440231 2.189807 2.730143 21 H 3.290589 4.127801 2.802625 2.168175 3.758639 22 C 2.536513 4.565651 3.546878 2.421203 2.787724 23 H 3.608100 5.357335 4.221150 3.291429 3.882354 24 H 2.757330 5.229980 4.336755 3.015338 2.568657 25 C 2.355672 4.121667 3.418568 2.662484 2.915039 26 H 3.028661 4.030604 3.270416 2.954972 3.801983 27 H 3.179711 5.113427 4.504029 3.709732 3.505000 28 C 1.491721 3.195204 2.993465 2.383010 2.203301 29 H 2.174816 4.028805 4.024635 3.348839 2.461023 30 H 2.197192 2.704212 2.778628 2.742317 3.100105 6 7 8 9 10 6 H 0.000000 7 C 2.187195 0.000000 8 H 2.637622 1.109121 0.000000 9 H 2.427531 1.109205 1.769748 0.000000 10 C 3.464475 1.535972 2.185212 2.180482 0.000000 11 H 4.330513 2.183082 2.462602 2.575577 1.103800 12 H 3.744500 2.176720 3.089379 2.451434 1.106803 13 C 3.922008 2.507666 2.869947 3.470575 1.534806 14 H 4.984109 3.474179 3.832771 4.327532 2.180512 15 H 4.107509 2.729499 2.646586 3.782806 2.169820 16 C 3.502557 3.004339 3.566546 3.942094 2.538926 17 H 4.122476 3.842495 4.182205 4.860615 3.468351 18 H 4.165917 3.702411 4.440698 4.476021 2.990674 19 C 4.095168 5.138848 5.782974 5.784663 5.294390 20 H 4.602787 5.898868 6.422992 6.558026 6.202697 21 H 4.639637 5.271102 5.869688 6.046934 5.153761 22 C 4.766192 5.801687 6.636161 6.229537 5.862547 23 H 5.699225 6.479798 7.330932 6.957833 6.304249 24 H 5.224818 6.560298 7.357485 6.918893 6.792638 25 C 4.301853 5.159742 6.138384 5.353233 5.216370 26 H 4.461564 4.827305 5.852553 5.065328 4.581847 27 H 5.200959 6.089041 7.101043 6.153438 6.131268 28 C 3.073998 4.266337 5.206331 4.276020 4.736374 29 H 3.681397 5.023238 5.938791 4.834925 5.613094 30 H 2.749510 3.465744 4.486465 3.353529 3.873693 11 12 13 14 15 11 H 0.000000 12 H 1.770518 0.000000 13 C 2.183746 2.176055 0.000000 14 H 2.487594 2.544864 1.104450 0.000000 15 H 2.536727 3.088501 1.107384 1.769402 0.000000 16 C 3.500097 2.770946 1.540363 2.179380 2.177516 17 H 4.322559 3.834756 2.177580 2.634162 2.383397 18 H 3.925461 2.817953 2.180758 2.390253 3.061485 19 C 6.381367 5.194051 4.675446 5.257274 5.146650 20 H 7.280519 6.198837 5.525735 6.147597 5.843828 21 H 6.186969 5.100000 4.266840 4.675455 4.728729 22 C 6.946294 5.465092 5.499210 5.967977 6.189874 23 H 7.347570 5.841949 5.801038 6.080154 6.547070 24 H 7.887120 6.416962 6.484797 7.018425 7.111168 25 C 6.253476 4.612651 5.247725 5.732160 6.085028 26 H 5.565314 3.867095 4.600106 4.932387 5.547565 27 H 7.123961 5.418953 6.258975 6.680405 7.137965 28 C 5.753303 4.261149 5.085588 5.803480 5.801735 29 H 6.571269 5.093368 6.108655 6.835715 6.810085 30 H 4.824172 3.323950 4.474817 5.181789 5.244575 16 17 18 19 20 16 C 0.000000 17 H 1.108475 0.000000 18 H 1.109077 1.773153 0.000000 19 C 3.152010 3.094420 3.063689 0.000000 20 H 4.022486 3.756913 4.070989 1.102823 0.000000 21 H 2.740949 2.445024 2.551856 1.101318 1.769027 22 C 4.054148 4.276689 3.597680 1.577978 2.211117 23 H 4.372767 4.504254 3.703131 2.198836 2.785520 24 H 5.028746 5.187762 4.668420 2.185857 2.315404 25 C 4.056603 4.653250 3.532671 2.664594 3.500165 26 H 3.550353 4.258598 2.828222 3.014343 4.024368 27 H 5.119452 5.720868 4.510918 3.577690 4.275533 28 C 4.097399 4.820737 3.945668 3.155515 3.872046 29 H 5.184755 5.908813 5.028488 4.038460 4.600011 30 H 3.777548 4.682006 3.665269 3.756394 4.603991 21 22 23 24 25 21 H 0.000000 22 C 2.222844 0.000000 23 H 2.358664 1.102146 0.000000 24 H 3.010421 1.105449 1.771377 0.000000 25 C 3.269192 1.560984 2.177953 2.177611 0.000000 26 H 3.278227 2.176780 2.416823 3.066275 1.104399 27 H 4.190344 2.177451 2.540884 2.412786 1.101686 28 C 3.952486 2.663937 3.579074 3.017026 1.580580 29 H 4.924087 3.342843 4.244774 3.389724 2.233465 30 H 4.357743 3.448396 4.234765 4.001067 2.213146 26 27 28 29 30 26 H 0.000000 27 H 1.777080 0.000000 28 C 2.184431 2.199571 0.000000 29 H 2.973688 2.351350 1.099536 0.000000 30 H 2.294337 2.852837 1.102630 1.770603 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7513836 0.6386661 0.5750173 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5730561591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000063 0.000373 -0.000036 Rot= 1.000000 -0.000070 0.000029 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721960833806E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.26D-06 Max=3.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.81D-08 Max=6.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.43D-08 NDo= 93 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 0.001649174 -0.000148650 -0.000610932 2 6 -0.000585113 -0.001277696 0.001047385 3 6 0.000144597 -0.001654859 0.000526155 4 6 0.000073060 -0.001173723 -0.000143405 5 1 0.000152945 0.000110304 -0.000051695 6 1 -0.000061573 -0.000190226 0.000197409 7 6 -0.001850623 0.001170974 -0.000643872 8 1 -0.000033603 0.000293705 -0.000109343 9 1 -0.000392060 0.000115756 -0.000130261 10 6 -0.001309897 0.001161671 -0.000449998 11 1 -0.000132234 0.000210819 -0.000093786 12 1 -0.000189960 -0.000003239 -0.000026613 13 6 0.000866374 0.000917373 0.000368390 14 1 0.000160212 0.000072719 0.000063303 15 1 0.000106453 0.000194206 0.000055498 16 6 0.001118115 -0.000998911 0.000411545 17 1 0.000186626 -0.000096606 0.000039835 18 1 0.000103732 -0.000141467 0.000038241 19 6 -0.001212155 0.000068012 -0.000220016 20 1 -0.000070671 -0.000003249 0.000000799 21 1 -0.000179493 -0.000009527 -0.000105822 22 6 -0.001454941 0.001601967 0.000852839 23 1 -0.000346407 0.000146120 0.000107594 24 1 -0.000035580 0.000317427 0.000172862 25 6 0.000180540 0.000169579 -0.000135504 26 1 -0.000060814 -0.000130851 -0.000036095 27 1 0.000049214 0.000110726 0.000002636 28 6 0.002522593 -0.000659930 -0.000912365 29 1 0.000349246 0.000048589 -0.000097700 30 1 0.000252242 -0.000221013 -0.000117082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522593 RMS 0.000659948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004648083 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.61170 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572489 -0.944592 -0.918667 2 6 0 -1.223357 -0.844482 -0.872539 3 6 0 -0.523293 0.265338 -0.536971 4 6 0 0.894559 0.259046 -0.873939 5 1 0 2.430143 -1.097101 -1.563324 6 1 0 -0.792402 -1.614558 -1.512954 7 6 0 -2.584675 -1.160196 -0.343785 8 1 0 -3.342323 -1.038599 -1.144708 9 1 0 -2.626778 -2.227975 -0.046803 10 6 0 -2.928935 -0.266926 0.857383 11 1 0 -3.986751 -0.396194 1.144989 12 1 0 -2.326500 -0.569475 1.735195 13 6 0 -2.639077 1.198621 0.505823 14 1 0 -2.957263 1.861433 1.330041 15 1 0 -3.241368 1.490298 -0.376485 16 6 0 -1.144407 1.417439 0.205260 17 1 0 -1.018252 2.346440 -0.386199 18 1 0 -0.591674 1.577178 1.153502 19 6 0 1.889143 1.352912 -0.619454 20 1 0 2.483071 1.626808 -1.507413 21 1 0 1.406149 2.276457 -0.263689 22 6 0 2.832852 0.748113 0.491299 23 1 0 3.091212 1.541000 1.211954 24 1 0 3.776198 0.442420 0.002809 25 6 0 2.271705 -0.475521 1.281679 26 1 0 1.509051 -0.109271 1.991578 27 1 0 3.090037 -0.912467 1.875937 28 6 0 1.605790 -1.615848 0.412959 29 1 0 2.208617 -2.535393 0.420684 30 1 0 0.617416 -1.874000 0.828003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.798017 0.000000 3 C 2.449883 1.354399 0.000000 4 C 1.382148 2.388167 1.457358 0.000000 5 H 1.083703 3.726803 3.410634 2.161574 0.000000 6 H 2.528783 1.090353 2.135175 2.600879 3.264215 7 C 4.202259 1.494136 2.513715 3.794783 5.161362 8 H 4.920905 2.145175 3.164889 4.439410 5.787920 9 H 4.476725 2.136699 3.298715 4.389674 5.399182 10 C 4.886348 2.497038 2.831014 4.230038 5.938748 11 H 5.955214 3.450758 3.906681 5.322838 7.000197 12 H 4.731365 2.844790 3.018477 4.227203 5.812424 13 C 4.935567 2.842255 2.536725 3.908085 5.937061 14 H 5.783521 3.896122 3.457956 4.718231 6.793278 15 H 5.421796 3.125642 2.985668 4.343885 6.345807 16 C 3.771462 2.506825 1.504668 2.581459 4.714680 17 H 4.222126 3.234282 2.144458 2.872969 5.013484 18 H 3.916224 3.219985 2.140864 2.838464 4.864596 19 C 2.338445 3.818409 2.647540 1.500168 2.680697 20 H 2.790677 4.499771 3.439997 2.189847 2.724997 21 H 3.291173 4.126168 2.800362 2.168888 3.757460 22 C 2.538064 4.566097 3.543180 2.420753 2.790782 23 H 3.608910 5.352675 4.213157 3.289322 3.885711 24 H 2.762111 5.236210 4.336859 3.017641 2.575803 25 C 2.355940 4.122165 3.415900 2.661354 2.916420 26 H 3.028417 4.026133 3.265626 2.953717 3.802834 27 H 3.180219 5.115086 4.501722 3.708690 3.506859 28 C 1.491617 3.201809 2.995701 2.382684 2.203258 29 H 2.174665 4.038570 4.027969 3.348385 2.460497 30 H 2.197003 2.709279 2.782290 2.742863 3.099676 6 7 8 9 10 6 H 0.000000 7 C 2.187611 0.000000 8 H 2.639967 1.109186 0.000000 9 H 2.427100 1.109109 1.769750 0.000000 10 C 3.464012 1.535985 2.185117 2.180496 0.000000 11 H 4.330466 2.183109 2.463876 2.573968 1.103813 12 H 3.741140 2.176641 3.089630 2.452816 1.106805 13 C 3.924238 2.507750 2.867745 3.470894 1.534743 14 H 4.985153 3.474300 3.831819 4.327606 2.180394 15 H 4.114502 2.730831 2.644935 3.783116 2.169765 16 C 3.502738 3.003336 3.561653 3.943349 2.539072 17 H 4.124329 3.840830 4.175539 4.860845 3.467980 18 H 4.163828 3.702316 4.437356 4.479015 2.991855 19 C 4.098159 5.138750 5.776110 5.791738 5.293278 20 H 4.608168 5.899446 6.416475 6.565309 6.202281 21 H 4.640505 5.267227 5.857796 6.049913 5.149616 22 C 4.768828 5.804189 6.633374 6.241331 5.861955 23 H 5.697818 6.475529 7.321103 6.963121 6.295751 24 H 5.234578 6.568806 7.360948 6.937693 6.796490 25 C 4.300713 5.166753 6.141801 5.369460 5.222087 26 H 4.454696 4.828763 5.851133 5.074345 4.583336 27 H 5.201043 6.098434 7.107423 6.173287 6.138583 28 C 3.075787 4.282555 5.219517 4.301245 4.751929 29 H 3.686870 5.044921 5.958505 4.867658 5.633035 30 H 2.744991 3.483675 4.502112 3.378665 3.893604 11 12 13 14 15 11 H 0.000000 12 H 1.770538 0.000000 13 C 2.183619 2.176056 0.000000 14 H 2.488166 2.543880 1.104489 0.000000 15 H 2.535613 3.088502 1.107384 1.769375 0.000000 16 C 3.500182 2.772340 1.540213 2.179153 2.177380 17 H 4.321871 3.835933 2.177215 2.634478 2.382293 18 H 3.926936 2.820658 2.180517 2.389137 3.060929 19 C 6.379559 5.197268 4.668493 5.248502 5.138098 20 H 7.279174 6.202430 5.520223 6.140311 5.836680 21 H 6.181490 5.101719 4.256493 4.663860 4.714890 22 C 6.945772 5.468293 5.490462 5.955535 6.180618 23 H 7.338581 5.837764 5.783775 6.058108 6.528957 24 H 7.891213 6.424019 6.479245 7.008184 7.105501 25 C 6.260451 4.621471 5.245996 5.727634 6.083414 26 H 5.568023 3.871559 4.596195 4.926384 5.543719 27 H 7.133145 5.429211 6.257527 6.675505 7.136763 28 C 5.770610 4.278564 5.093992 5.809817 5.810879 29 H 6.594193 5.114690 6.119660 6.844364 6.822317 30 H 4.845900 3.345358 4.488824 5.194596 5.259231 16 17 18 19 20 16 C 0.000000 17 H 1.108504 0.000000 18 H 1.109141 1.773248 0.000000 19 C 3.144319 3.081307 3.057470 0.000000 20 H 4.016924 3.746231 4.066569 1.102833 0.000000 21 H 2.731879 2.428503 2.547296 1.101266 1.768799 22 C 4.043317 4.260945 3.585142 1.578018 2.211176 23 H 4.355361 4.482244 3.683527 2.198727 2.787858 24 H 5.020359 5.173332 4.657261 2.185677 2.314243 25 C 4.051147 4.644254 3.525470 2.665300 3.499070 26 H 3.544378 4.251070 2.821263 3.016610 4.025620 27 H 5.113721 5.711022 4.502804 3.577857 4.273567 28 C 4.099702 4.819126 3.946223 3.155900 3.869401 29 H 5.187876 5.907286 5.029105 4.037681 4.595302 30 H 3.784891 4.686342 3.671305 3.758375 4.603313 21 22 23 24 25 21 H 0.000000 22 C 2.222908 0.000000 23 H 2.357510 1.102162 0.000000 24 H 3.008628 1.105429 1.771472 0.000000 25 C 3.272724 1.561046 2.177799 2.177527 0.000000 26 H 3.284587 2.176785 2.415459 3.065864 1.104417 27 H 4.193174 2.177359 2.541727 2.411461 1.101695 28 C 3.955723 2.664607 3.579185 3.019166 1.580654 29 H 4.926075 3.343062 4.245239 3.391062 2.233465 30 H 4.363505 3.449203 4.234301 4.003080 2.213196 26 27 28 29 30 26 H 0.000000 27 H 1.777081 0.000000 28 C 2.184301 2.199554 0.000000 29 H 2.973746 2.351287 1.099555 0.000000 30 H 2.294163 2.852466 1.102627 1.770669 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512116 0.6382398 0.5745020 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5246834510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000062 0.000371 -0.000042 Rot= 1.000000 -0.000070 0.000030 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718334938176E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.37D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=3.07D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=3.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.79D-08 Max=6.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.20D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=1.40D-08 NDo= 93 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 0.001561196 -0.000143597 -0.000589387 2 6 -0.000559445 -0.001212617 0.001013827 3 6 0.000140756 -0.001578238 0.000528289 4 6 0.000064456 -0.001127218 -0.000123283 5 1 0.000142109 0.000105608 -0.000052307 6 1 -0.000060559 -0.000179599 0.000188244 7 6 -0.001741700 0.001121977 -0.000609183 8 1 -0.000027008 0.000276092 -0.000103990 9 1 -0.000369472 0.000113843 -0.000122639 10 6 -0.001275556 0.001129653 -0.000451206 11 1 -0.000128360 0.000204104 -0.000095499 12 1 -0.000187975 -0.000000289 -0.000025230 13 6 0.000823452 0.000879745 0.000336628 14 1 0.000150668 0.000069439 0.000058204 15 1 0.000104896 0.000185694 0.000050459 16 6 0.001065676 -0.000961653 0.000424807 17 1 0.000180158 -0.000092613 0.000042750 18 1 0.000096556 -0.000137846 0.000040547 19 6 -0.001155916 0.000048266 -0.000227996 20 1 -0.000066542 -0.000007606 -0.000001024 21 1 -0.000169516 -0.000009413 -0.000105565 22 6 -0.001413532 0.001527742 0.000814533 23 1 -0.000336318 0.000136945 0.000101468 24 1 -0.000037601 0.000305687 0.000167925 25 6 0.000170854 0.000161241 -0.000136269 26 1 -0.000058575 -0.000126829 -0.000037328 27 1 0.000045646 0.000107693 0.000003542 28 6 0.002453308 -0.000631908 -0.000882171 29 1 0.000339791 0.000050789 -0.000095887 30 1 0.000248551 -0.000215090 -0.000112260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453308 RMS 0.000633628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 16 Maximum DWI gradient std dev = 0.004820028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.78710 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578412 -0.945169 -0.920933 2 6 0 -1.225414 -0.849038 -0.868662 3 6 0 -0.522754 0.259326 -0.534910 4 6 0 0.894753 0.254768 -0.874392 5 1 0 2.436766 -1.092373 -1.565948 6 1 0 -0.794914 -1.622914 -1.504681 7 6 0 -2.591268 -1.155871 -0.346045 8 1 0 -3.344274 -1.026021 -1.150134 9 1 0 -2.643522 -2.223896 -0.051922 10 6 0 -2.933839 -0.262598 0.855618 11 1 0 -3.992973 -0.386964 1.140580 12 1 0 -2.334966 -0.569574 1.734333 13 6 0 -2.635949 1.201993 0.507074 14 1 0 -2.950544 1.864762 1.332756 15 1 0 -3.236769 1.498839 -0.374514 16 6 0 -1.140332 1.413758 0.206945 17 1 0 -1.009998 2.342396 -0.384234 18 1 0 -0.587270 1.570879 1.155507 19 6 0 1.884739 1.353071 -0.620374 20 1 0 2.480117 1.626362 -1.507561 21 1 0 1.398375 2.276273 -0.268495 22 6 0 2.827383 0.753913 0.494390 23 1 0 3.076089 1.547963 1.217182 24 1 0 3.775321 0.456027 0.010033 25 6 0 2.272360 -0.474918 1.281142 26 1 0 1.505976 -0.114863 1.990222 27 1 0 3.092330 -0.907647 1.876245 28 6 0 1.615215 -1.618244 0.409564 29 1 0 2.224505 -2.533555 0.416239 30 1 0 0.628243 -1.884010 0.823126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805960 0.000000 3 C 2.452493 1.354101 0.000000 4 C 1.381812 2.390298 1.457600 0.000000 5 H 1.083736 3.735904 3.413047 2.161213 0.000000 6 H 2.536292 1.090291 2.134796 2.603446 3.275513 7 C 4.214394 1.494266 2.513404 3.797551 5.174294 8 H 4.928682 2.144789 3.160947 4.436869 5.796354 9 H 4.496115 2.137365 3.301109 4.397684 5.420511 10 C 4.897187 2.497152 2.831837 4.233050 5.949445 11 H 5.966721 3.451080 3.907349 5.325580 7.011736 12 H 4.744053 2.843377 3.020042 4.232738 5.825341 13 C 4.940683 2.844114 2.537704 3.907882 5.940873 14 H 5.786732 3.897053 3.458289 4.716979 6.794869 15 H 5.427496 3.130855 2.987975 4.343624 6.350031 16 C 3.772031 2.506873 1.504813 2.579557 4.713753 17 H 4.218530 3.235170 2.144595 2.868191 5.007421 18 H 3.915645 3.218770 2.140523 2.837081 4.862511 19 C 2.337965 3.818898 2.645677 1.500289 2.679373 20 H 2.787468 4.501861 3.439779 2.189875 2.719708 21 H 3.291774 4.124564 2.798176 2.169614 3.756250 22 C 2.539675 4.566456 3.539420 2.420282 2.793984 23 H 3.609748 5.347830 4.205007 3.287136 3.889206 24 H 2.767031 5.242390 4.336947 3.019998 2.583213 25 C 2.356234 4.122626 3.413184 2.660182 2.917911 26 H 3.028115 4.021532 3.260683 2.952326 3.803714 27 H 3.180811 5.116723 4.499369 3.707634 3.508929 28 C 1.491511 3.208537 2.998035 2.382390 2.203209 29 H 2.174496 4.048519 4.031414 3.347941 2.459903 30 H 2.196813 2.714656 2.786207 2.743532 3.099213 6 7 8 9 10 6 H 0.000000 7 C 2.188024 0.000000 8 H 2.642199 1.109251 0.000000 9 H 2.426733 1.109016 1.769753 0.000000 10 C 3.463591 1.535997 2.185020 2.180505 0.000000 11 H 4.330422 2.183129 2.465071 2.572430 1.103828 12 H 3.737980 2.176559 3.089854 2.454118 1.106808 13 C 3.926406 2.507854 2.865677 3.471202 1.534681 14 H 4.986148 3.474432 3.830978 4.327669 2.180275 15 H 4.121319 2.732209 2.643494 3.783485 2.169712 16 C 3.502907 3.002334 3.556901 3.944505 2.539215 17 H 4.126178 3.839237 4.169134 4.861055 3.467620 18 H 4.161734 3.702138 4.434065 4.481782 2.992984 19 C 4.101101 5.138549 5.769168 5.798532 5.292223 20 H 4.613420 5.899906 6.409869 6.572294 6.201911 21 H 4.641372 5.263352 5.845951 6.052714 5.145636 22 C 4.771439 5.806494 6.630382 6.252727 5.861352 23 H 5.696286 6.470961 7.310994 6.967890 6.287137 24 H 5.244370 6.577117 7.364176 6.956103 6.800313 25 C 4.299637 5.173617 6.145030 5.385339 5.227873 26 H 4.447770 4.830036 5.849527 5.082982 4.584878 27 H 5.201243 6.107657 7.113568 6.192765 6.145932 28 C 3.077837 4.298748 5.232582 4.326272 4.767666 29 H 3.692708 5.066631 5.978083 4.900280 5.653212 30 H 2.740846 3.501771 4.517831 3.403774 3.913881 11 12 13 14 15 11 H 0.000000 12 H 1.770558 0.000000 13 C 2.183490 2.176053 0.000000 14 H 2.488747 2.542871 1.104529 0.000000 15 H 2.534484 3.088498 1.107384 1.769350 0.000000 16 C 3.500263 2.773748 1.540063 2.178927 2.177242 17 H 4.321181 3.837114 2.176848 2.634750 2.381217 18 H 3.928382 2.823300 2.180282 2.388064 3.060392 19 C 6.377788 5.200685 4.661608 5.239896 5.129478 20 H 7.277846 6.206211 5.514797 6.133215 5.829481 21 H 6.176161 5.103725 4.246335 4.652574 4.701085 22 C 6.945244 5.471647 5.481691 5.943171 6.171211 23 H 7.329492 5.833604 5.766397 6.036060 6.510614 24 H 7.895262 6.431227 6.473632 6.997956 7.099630 25 C 6.267527 4.630529 5.244303 5.723241 6.081728 26 H 5.570850 3.876220 4.592317 4.920543 5.539823 27 H 7.142397 5.439667 6.256068 6.670678 7.135445 28 C 5.788110 4.296354 5.102514 5.816337 5.820029 29 H 6.617367 5.136474 6.130789 6.853198 6.834545 30 H 4.868014 3.367291 4.503138 5.207757 5.274119 16 17 18 19 20 16 C 0.000000 17 H 1.108534 0.000000 18 H 1.109204 1.773341 0.000000 19 C 3.136748 3.068229 3.051560 0.000000 20 H 4.011531 3.735703 4.062496 1.102844 0.000000 21 H 2.723051 2.412059 2.543255 1.101213 1.768569 22 C 4.032465 4.245085 3.572724 1.578057 2.211237 23 H 4.337833 4.460019 3.663950 2.198615 2.790261 24 H 5.011952 5.158790 4.646203 2.185498 2.313078 25 C 4.045672 4.635150 3.518317 2.666000 3.497915 26 H 3.538319 4.243381 2.814276 3.018857 4.026823 27 H 5.107926 5.701021 4.494664 3.578020 4.271551 28 C 4.102089 4.817523 3.946882 3.156284 3.866639 29 H 5.191070 5.905731 5.029808 4.036814 4.590344 30 H 3.792468 4.690849 3.677527 3.760475 4.602636 21 22 23 24 25 21 H 0.000000 22 C 2.222979 0.000000 23 H 2.356352 1.102179 0.000000 24 H 3.006783 1.105407 1.771569 0.000000 25 C 3.276321 1.561107 2.177641 2.177446 0.000000 26 H 3.291035 2.176787 2.414092 3.065451 1.104436 27 H 4.196038 2.177269 2.542567 2.410151 1.101704 28 C 3.959046 2.665272 3.579283 3.021305 1.580722 29 H 4.928062 3.343204 4.245644 3.392291 2.233457 30 H 4.369519 3.450061 4.233872 4.005121 2.213241 26 27 28 29 30 26 H 0.000000 27 H 1.777081 0.000000 28 C 2.184163 2.199538 0.000000 29 H 2.973849 2.351237 1.099578 0.000000 30 H 2.293994 2.852028 1.102624 1.770739 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7510634 0.6378159 0.5739836 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4765933456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000060 0.000368 -0.000047 Rot= 1.000000 -0.000069 0.000031 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714855538976E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=3.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=3.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.78D-08 Max=6.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.37D-08 NDo= 93 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 0.001475361 -0.000137870 -0.000567616 2 6 -0.000534285 -0.001148339 0.000979344 3 6 0.000136747 -0.001502320 0.000528098 4 6 0.000056602 -0.001080137 -0.000105280 5 1 0.000131731 0.000100918 -0.000052591 6 1 -0.000059426 -0.000169185 0.000179099 7 6 -0.001635787 0.001071828 -0.000574149 8 1 -0.000021019 0.000258656 -0.000098633 9 1 -0.000347298 0.000111496 -0.000114991 10 6 -0.001240485 0.001096872 -0.000450948 11 1 -0.000124356 0.000197335 -0.000096859 12 1 -0.000185680 0.000002600 -0.000023881 13 6 0.000780771 0.000841989 0.000304730 14 1 0.000141148 0.000066332 0.000053037 15 1 0.000103286 0.000177049 0.000045355 16 6 0.001014241 -0.000925275 0.000437789 17 1 0.000173871 -0.000088623 0.000045815 18 1 0.000089479 -0.000134484 0.000042818 19 6 -0.001099317 0.000030157 -0.000234563 20 1 -0.000062405 -0.000011518 -0.000002624 21 1 -0.000159716 -0.000009326 -0.000104932 22 6 -0.001369879 0.001453955 0.000776243 23 1 -0.000325836 0.000127870 0.000095369 24 1 -0.000039418 0.000293860 0.000162832 25 6 0.000162256 0.000152673 -0.000136818 26 1 -0.000056037 -0.000122741 -0.000038251 27 1 0.000042285 0.000104375 0.000004166 28 6 0.002379467 -0.000602430 -0.000851273 29 1 0.000329474 0.000052750 -0.000093810 30 1 0.000244225 -0.000208468 -0.000107477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379467 RMS 0.000607265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005009388 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.96249 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584251 -0.945748 -0.923211 2 6 0 -1.227460 -0.853536 -0.864757 3 6 0 -0.522208 0.253357 -0.532763 4 6 0 0.894925 0.250495 -0.874795 5 1 0 2.443187 -1.087662 -1.568694 6 1 0 -0.797486 -1.631130 -1.496476 7 6 0 -2.597727 -1.151564 -0.348263 8 1 0 -3.346005 -1.013725 -1.155519 9 1 0 -2.659948 -2.219720 -0.056909 10 6 0 -2.938814 -0.258215 0.853778 11 1 0 -3.999285 -0.377658 1.135923 12 1 0 -2.343683 -0.569546 1.733506 13 6 0 -2.632858 1.205360 0.508250 14 1 0 -2.943986 1.868085 1.335333 15 1 0 -3.232047 1.507338 -0.372706 16 6 0 -1.136283 1.410061 0.208756 17 1 0 -1.001681 2.338374 -0.382036 18 1 0 -0.583008 1.564457 1.157713 19 6 0 1.880371 1.353167 -0.621358 20 1 0 2.477233 1.625718 -1.507792 21 1 0 1.390728 2.276086 -0.273474 22 6 0 2.821853 0.759669 0.497460 23 1 0 3.060813 1.554814 1.222360 24 1 0 3.774343 0.469660 0.017322 25 6 0 2.273011 -0.474324 1.280580 26 1 0 1.502887 -0.120500 1.988775 27 1 0 3.094573 -0.902781 1.876594 28 6 0 1.624747 -1.620622 0.406146 29 1 0 2.240593 -2.531571 0.411704 30 1 0 0.639297 -1.894138 0.818274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813830 0.000000 3 C 2.455091 1.353814 0.000000 4 C 1.381489 2.392385 1.457827 0.000000 5 H 1.083771 3.744862 3.415414 2.160850 0.000000 6 H 2.543826 1.090229 2.134435 2.606004 3.286721 7 C 4.226330 1.494395 2.513090 3.800213 5.186940 8 H 4.936194 2.144397 3.157080 4.434247 5.804388 9 H 4.515164 2.138013 3.303405 4.405454 5.441419 10 C 4.908004 2.497299 2.832700 4.236072 5.960058 11 H 5.978180 3.451405 3.908038 5.328307 7.023141 12 H 4.756925 2.842107 3.021741 4.238430 5.838415 13 C 4.945741 2.845935 2.538673 3.907663 5.944567 14 H 5.789958 3.897958 3.458632 4.715772 6.796429 15 H 5.432993 3.135954 2.990203 4.343230 6.353951 16 C 3.772598 2.506914 1.504960 2.577690 4.712808 17 H 4.214898 3.236091 2.144739 2.863418 5.001299 18 H 3.915148 3.217514 2.140185 2.835820 4.860544 19 C 2.337479 3.819344 2.643826 1.500406 2.678031 20 H 2.784168 4.503882 3.439579 2.189891 2.714277 21 H 3.292389 4.122992 2.796067 2.170352 3.755005 22 C 2.541341 4.566728 3.535599 2.419793 2.797322 23 H 3.610612 5.342798 4.196699 3.284871 3.892830 24 H 2.772091 5.248519 4.337019 3.022409 2.590883 25 C 2.356550 4.123054 3.410423 2.658971 2.919505 26 H 3.027759 4.016812 3.255600 2.950812 3.804623 27 H 3.181482 5.118339 4.496972 3.706567 3.511196 28 C 1.491404 3.215385 3.000461 2.382128 2.203153 29 H 2.174310 4.058639 4.034962 3.347507 2.459248 30 H 2.196623 2.720336 2.790364 2.744318 3.098716 6 7 8 9 10 6 H 0.000000 7 C 2.188434 0.000000 8 H 2.644313 1.109317 0.000000 9 H 2.426429 1.108926 1.769758 0.000000 10 C 3.463217 1.536006 2.184920 2.180509 0.000000 11 H 4.330385 2.183141 2.466184 2.570966 1.103844 12 H 3.735033 2.176475 3.090051 2.455338 1.106811 13 C 3.928510 2.507976 2.863747 3.471501 1.534618 14 H 4.987094 3.474575 3.830247 4.327721 2.180155 15 H 4.127945 2.733628 2.642261 3.783912 2.169661 16 C 3.503062 3.001335 3.552303 3.945561 2.539354 17 H 4.128030 3.837730 4.163016 4.861253 3.467275 18 H 4.159627 3.701868 4.430826 4.484305 2.994050 19 C 4.103995 5.138250 5.762162 5.805051 5.291231 20 H 4.618547 5.900256 6.403192 6.578989 6.201596 21 H 4.642236 5.259482 5.834167 6.055341 5.141821 22 C 4.774025 5.808606 6.627198 6.263724 5.860746 23 H 5.694627 6.466097 7.300618 6.972141 6.278412 24 H 5.254191 6.585233 7.367181 6.974122 6.804112 25 C 4.298627 5.180335 6.148079 5.400868 5.233736 26 H 4.440799 4.831136 5.847751 5.091242 4.586490 27 H 5.201559 6.116711 7.119485 6.211865 6.153322 28 C 3.080145 4.314908 5.245522 4.351086 4.783578 29 H 3.698901 5.088350 5.997510 4.932763 5.673609 30 H 2.737076 3.520021 4.533610 3.428844 3.934512 11 12 13 14 15 11 H 0.000000 12 H 1.770578 0.000000 13 C 2.183357 2.176044 0.000000 14 H 2.489334 2.541841 1.104568 0.000000 15 H 2.533343 3.088490 1.107385 1.769326 0.000000 16 C 3.500337 2.775162 1.539914 2.178704 2.177105 17 H 4.320493 3.838292 2.176480 2.634972 2.380177 18 H 3.929789 2.825860 2.180054 2.387039 3.059878 19 C 6.376060 5.204310 4.654792 5.231463 5.120782 20 H 7.276541 6.210188 5.509461 6.126314 5.822226 21 H 6.170981 5.106018 4.236365 4.641602 4.687309 22 C 6.944716 5.475161 5.472900 5.930896 6.161648 23 H 7.320308 5.829473 5.748909 6.014027 6.492040 24 H 7.899273 6.438593 6.467959 6.987753 7.093546 25 C 6.274709 4.639835 5.242651 5.718999 6.079968 26 H 5.573812 3.881095 4.588490 4.914889 5.535887 27 H 7.151725 5.450334 6.254605 6.665947 7.134013 28 C 5.805797 4.314520 5.111145 5.823040 5.829168 29 H 6.640777 5.158710 6.142028 6.862210 6.846742 30 H 4.890507 3.389743 4.517743 5.221263 5.289213 16 17 18 19 20 16 C 0.000000 17 H 1.108565 0.000000 18 H 1.109266 1.773432 0.000000 19 C 3.129301 3.055181 3.045977 0.000000 20 H 4.006314 3.725325 4.058787 1.102858 0.000000 21 H 2.714467 2.395681 2.539753 1.101160 1.768336 22 C 4.021593 4.229094 3.560435 1.578095 2.211299 23 H 4.320181 4.437557 3.644407 2.198500 2.792727 24 H 5.003524 5.144121 4.635254 2.185321 2.311912 25 C 4.040174 4.625924 3.511207 2.666694 3.496699 26 H 3.532181 4.235524 2.807259 3.021090 4.027979 27 H 5.102065 5.690851 4.486497 3.578177 4.269483 28 C 4.104546 4.815911 3.947628 3.156664 3.863757 29 H 5.194319 5.904128 5.030577 4.035860 4.585142 30 H 3.800254 4.695498 3.683901 3.762684 4.601954 21 22 23 24 25 21 H 0.000000 22 C 2.223057 0.000000 23 H 2.355194 1.102196 0.000000 24 H 3.004889 1.105384 1.771666 0.000000 25 C 3.279980 1.561167 2.177481 2.177367 0.000000 26 H 3.297571 2.176784 2.412716 3.065034 1.104457 27 H 4.198937 2.177182 2.543409 2.408853 1.101712 28 C 3.962447 2.665931 3.579369 3.023447 1.580785 29 H 4.930042 3.343274 4.245994 3.393423 2.233442 30 H 4.375767 3.450966 4.233473 4.007191 2.213282 26 27 28 29 30 26 H 0.000000 27 H 1.777080 0.000000 28 C 2.184018 2.199523 0.000000 29 H 2.973992 2.351200 1.099602 0.000000 30 H 2.293829 2.851527 1.102620 1.770810 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7509419 0.6373937 0.5734620 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4287807009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000059 0.000365 -0.000051 Rot= 1.000000 -0.000068 0.000031 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711522875003E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=3.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.77D-08 Max=6.76D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.15D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=1.34D-08 NDo= 93 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 0.001391478 -0.000131655 -0.000545555 2 6 -0.000509531 -0.001084902 0.000943921 3 6 0.000132594 -0.001427158 0.000525761 4 6 0.000049371 -0.001032589 -0.000089221 5 1 0.000121773 0.000096204 -0.000052588 6 1 -0.000058180 -0.000158968 0.000169967 7 6 -0.001532832 0.001020651 -0.000538937 8 1 -0.000015616 0.000241421 -0.000093289 9 1 -0.000325552 0.000108733 -0.000107333 10 6 -0.001204565 0.001063375 -0.000449369 11 1 -0.000120211 0.000190514 -0.000097879 12 1 -0.000183065 0.000005423 -0.000022581 13 6 0.000738499 0.000804222 0.000272755 14 1 0.000131678 0.000063398 0.000047816 15 1 0.000101636 0.000168299 0.000040202 16 6 0.000963894 -0.000889670 0.000450450 17 1 0.000167767 -0.000084644 0.000049015 18 1 0.000082506 -0.000131353 0.000045038 19 6 -0.001042697 0.000013692 -0.000239691 20 1 -0.000058301 -0.000014977 -0.000004010 21 1 -0.000150136 -0.000009270 -0.000103922 22 6 -0.001324194 0.001380779 0.000737961 23 1 -0.000314980 0.000118916 0.000089300 24 1 -0.000041047 0.000281971 0.000157578 25 6 0.000154735 0.000143954 -0.000137170 26 1 -0.000053218 -0.000118579 -0.000038870 27 1 0.000039151 0.000100801 0.000004515 28 6 0.002301389 -0.000571820 -0.000819672 29 1 0.000318365 0.000054456 -0.000091481 30 1 0.000239289 -0.000201223 -0.000102714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301389 RMS 0.000580885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005218235 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.13788 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590006 -0.946325 -0.925501 2 6 0 -1.229497 -0.857976 -0.860825 3 6 0 -0.521654 0.247432 -0.530531 4 6 0 0.895075 0.246229 -0.875153 5 1 0 2.449408 -1.082970 -1.571560 6 1 0 -0.800117 -1.639202 -1.488345 7 6 0 -2.604052 -1.147281 -0.350434 8 1 0 -3.347526 -1.001727 -1.160859 9 1 0 -2.676049 -2.215458 -0.061750 10 6 0 -2.943864 -0.253776 0.851862 11 1 0 -4.005690 -0.368272 1.131012 12 1 0 -2.352656 -0.569383 1.732715 13 6 0 -2.629803 1.208724 0.509344 14 1 0 -2.937601 1.871411 1.337754 15 1 0 -3.227192 1.515788 -0.371077 16 6 0 -1.132260 1.406344 0.210704 17 1 0 -0.993284 2.334375 -0.379577 18 1 0 -0.578895 1.557892 1.160139 19 6 0 1.876041 1.353200 -0.622407 20 1 0 2.474423 1.624881 -1.508102 21 1 0 1.383209 2.275896 -0.278622 22 6 0 2.816268 0.765379 0.500509 23 1 0 3.045387 1.561547 1.227487 24 1 0 3.773265 0.483319 0.024672 25 6 0 2.273663 -0.473740 1.279991 26 1 0 1.499796 -0.126183 1.987245 27 1 0 3.096772 -0.897877 1.876973 28 6 0 1.634377 -1.622977 0.402707 29 1 0 2.256862 -2.529442 0.407084 30 1 0 0.650570 -1.904364 0.813448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821628 0.000000 3 C 2.457675 1.353537 0.000000 4 C 1.381177 2.394427 1.458042 0.000000 5 H 1.083806 3.753679 3.417736 2.160487 0.000000 6 H 2.551383 1.090167 2.134090 2.608550 3.297837 7 C 4.238066 1.494523 2.512776 3.802774 5.199302 8 H 4.943448 2.143999 3.153294 4.431556 5.812032 9 H 4.533871 2.138643 3.305602 4.412987 5.461901 10 C 4.918803 2.497481 2.833606 4.239108 5.970588 11 H 5.989591 3.451735 3.908750 5.331023 7.034414 12 H 4.769987 2.840989 3.023580 4.244285 5.851651 13 C 4.950738 2.847713 2.539629 3.907428 5.948143 14 H 5.793202 3.898837 3.458988 4.714614 6.797966 15 H 5.438270 3.140923 2.992339 4.342690 6.357554 16 C 3.773161 2.506945 1.505107 2.575857 4.711846 17 H 4.211225 3.237052 2.144890 2.858645 4.995118 18 H 3.914733 3.216209 2.139848 2.834689 4.858698 19 C 2.336985 3.819752 2.641988 1.500519 2.676670 20 H 2.780777 4.505837 3.439402 2.189896 2.708710 21 H 3.293012 4.121449 2.794034 2.171099 3.753724 22 C 2.543061 4.566916 3.531719 2.419286 2.800795 23 H 3.611498 5.337581 4.188234 3.282529 3.896578 24 H 2.777289 5.254598 4.337075 3.024876 2.598810 25 C 2.356889 4.123453 3.407621 2.657726 2.921197 26 H 3.027353 4.011990 3.250392 2.949187 3.805561 27 H 3.182225 5.119935 4.494532 3.705489 3.513647 28 C 1.491296 3.222346 3.002971 2.381896 2.203091 29 H 2.174107 4.068918 4.038602 3.347080 2.458533 30 H 2.196434 2.726310 2.794747 2.745215 3.098188 6 7 8 9 10 6 H 0.000000 7 C 2.188838 0.000000 8 H 2.646302 1.109382 0.000000 9 H 2.426184 1.108839 1.769764 0.000000 10 C 3.462893 1.536014 2.184816 2.180507 0.000000 11 H 4.330358 2.183146 2.467209 2.569577 1.103861 12 H 3.732307 2.176390 3.090220 2.456471 1.106814 13 C 3.930547 2.508115 2.861958 3.471788 1.534555 14 H 4.987994 3.474728 3.829626 4.327762 2.180035 15 H 4.134362 2.735081 2.641235 3.784395 2.169611 16 C 3.503204 3.000342 3.547872 3.946514 2.539487 17 H 4.129891 3.836320 4.157215 4.861450 3.466948 18 H 4.157502 3.701494 4.427641 4.486563 2.995039 19 C 4.106840 5.137860 5.755107 5.811297 5.290304 20 H 4.623553 5.900507 6.396463 6.585401 6.201340 21 H 4.643095 5.255621 5.822457 6.057794 5.138170 22 C 4.776588 5.810529 6.623833 6.274319 5.860140 23 H 5.692841 6.460940 7.289987 6.975868 6.269579 24 H 5.264042 6.593158 7.369973 6.991746 6.807890 25 C 4.297687 5.186912 6.150958 5.416042 5.239682 26 H 4.433797 4.832076 5.845825 5.099131 4.588190 27 H 5.201987 6.125597 7.125180 6.230581 6.160763 28 C 3.082710 4.331026 5.258331 4.375674 4.799660 29 H 3.705442 5.110058 6.016770 4.965079 5.694211 30 H 2.733689 3.538412 4.549441 3.453860 3.955486 11 12 13 14 15 11 H 0.000000 12 H 1.770598 0.000000 13 C 2.183221 2.176031 0.000000 14 H 2.489927 2.540794 1.104607 0.000000 15 H 2.532195 3.088478 1.107386 1.769303 0.000000 16 C 3.500404 2.776578 1.539764 2.178483 2.176968 17 H 4.319811 3.839463 2.176112 2.635134 2.379181 18 H 3.931143 2.828316 2.179834 2.386072 3.059391 19 C 6.374378 5.208147 4.648049 5.223210 5.112004 20 H 7.275263 6.214369 5.504216 6.119615 5.814907 21 H 6.165949 5.108598 4.226584 4.630949 4.673555 22 C 6.944193 5.478840 5.464094 5.918724 6.151925 23 H 7.311033 5.825374 5.731317 5.992021 6.473233 24 H 7.903248 6.446122 6.462228 6.977586 7.087243 25 C 6.282006 4.649401 5.241046 5.714923 6.078130 26 H 5.576928 3.886206 4.584731 4.909452 5.531923 27 H 7.161139 5.461226 6.253147 6.661335 7.132464 28 C 5.823665 4.333060 5.119876 5.829927 5.838274 29 H 6.664405 5.181388 6.153360 6.871398 6.858883 30 H 4.913368 3.412710 4.532619 5.235107 5.304487 16 17 18 19 20 16 C 0.000000 17 H 1.108597 0.000000 18 H 1.109328 1.773519 0.000000 19 C 3.121982 3.042153 3.040736 0.000000 20 H 4.001276 3.715097 4.055459 1.102873 0.000000 21 H 2.706131 2.379356 2.536812 1.101108 1.768103 22 C 4.010698 4.212955 3.548284 1.578132 2.211362 23 H 4.302403 4.414836 3.624909 2.198383 2.795257 24 H 4.995073 5.129310 4.624423 2.185146 2.310747 25 C 4.034651 4.616560 3.504137 2.667383 3.495423 26 H 3.525969 4.227487 2.800209 3.023313 4.029091 27 H 5.096136 5.680496 4.478301 3.578328 4.267360 28 C 4.107059 4.814272 3.948444 3.157038 3.860758 29 H 5.197608 5.902457 5.031392 4.034821 4.579702 30 H 3.808224 4.700263 3.690392 3.764994 4.601261 21 22 23 24 25 21 H 0.000000 22 C 2.223143 0.000000 23 H 2.354038 1.102214 0.000000 24 H 3.002946 1.105361 1.771764 0.000000 25 C 3.283699 1.561226 2.177316 2.177290 0.000000 26 H 3.304199 2.176778 2.411331 3.064612 1.104479 27 H 4.201872 2.177098 2.544256 2.407564 1.101721 28 C 3.965918 2.666586 3.579443 3.025597 1.580843 29 H 4.932011 3.343278 4.246295 3.394472 2.233419 30 H 4.382231 3.451913 4.233098 4.009292 2.213319 26 27 28 29 30 26 H 0.000000 27 H 1.777078 0.000000 28 C 2.183865 2.199507 0.000000 29 H 2.974174 2.351175 1.099629 0.000000 30 H 2.293668 2.850966 1.102616 1.770884 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7508499 0.6369727 0.5729370 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3812520234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000058 0.000362 -0.000056 Rot= 1.000000 -0.000068 0.000032 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708337022231E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.91D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=3.97D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.76D-08 Max=6.69D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.31D-08 NDo= 93 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 0.001309381 -0.000125171 -0.000523256 2 6 -0.000485130 -0.001022342 0.000907567 3 6 0.000128299 -0.001352773 0.000521415 4 6 0.000042735 -0.000984730 -0.000074897 5 1 0.000112212 0.000091471 -0.000052301 6 1 -0.000056806 -0.000148957 0.000160842 7 6 -0.001432808 0.000968590 -0.000503687 8 1 -0.000010780 0.000224415 -0.000087974 9 1 -0.000304252 0.000105576 -0.000099680 10 6 -0.001167707 0.001029204 -0.000446584 11 1 -0.000115917 0.000183643 -0.000098568 12 1 -0.000180125 0.000008172 -0.000021343 13 6 0.000696774 0.000766545 0.000240765 14 1 0.000122284 0.000060634 0.000042560 15 1 0.000099946 0.000159464 0.000035020 16 6 0.000914696 -0.000854753 0.000462738 17 1 0.000161842 -0.000080688 0.000052327 18 1 0.000075640 -0.000128431 0.000047189 19 6 -0.000986369 -0.000001101 -0.000243351 20 1 -0.000054272 -0.000017978 -0.000005187 21 1 -0.000140800 -0.000009243 -0.000102531 22 6 -0.001276653 0.001308357 0.000699677 23 1 -0.000303773 0.000110105 0.000083264 24 1 -0.000042495 0.000270034 0.000152155 25 6 0.000148290 0.000135161 -0.000137320 26 1 -0.000050136 -0.000114345 -0.000039193 27 1 0.000036249 0.000097007 0.000004600 28 6 0.002219371 -0.000540338 -0.000787368 29 1 0.000306537 0.000055891 -0.000088920 30 1 0.000233769 -0.000193420 -0.000097959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219371 RMS 0.000554519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005448356 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.31327 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595676 -0.946901 -0.927804 2 6 0 -1.231524 -0.862356 -0.856868 3 6 0 -0.521092 0.241551 -0.528215 4 6 0 0.895204 0.241972 -0.875468 5 1 0 2.455431 -1.078301 -1.574541 6 1 0 -0.802806 -1.647128 -1.480296 7 6 0 -2.610244 -1.143028 -0.352554 8 1 0 -3.348844 -0.990045 -1.166151 9 1 0 -2.691816 -2.211120 -0.066433 10 6 0 -2.948991 -0.249277 0.849868 11 1 0 -4.012190 -0.358799 1.125841 12 1 0 -2.361892 -0.569076 1.731960 13 6 0 -2.626786 1.212084 0.510348 14 1 0 -2.931402 1.874748 1.340005 15 1 0 -3.222195 1.524181 -0.369646 16 6 0 -1.128259 1.402602 0.212799 17 1 0 -0.984792 2.330404 -0.376827 18 1 0 -0.574937 1.551159 1.162803 19 6 0 1.871751 1.353172 -0.623520 20 1 0 2.471688 1.623857 -1.508489 21 1 0 1.375817 2.275700 -0.283936 22 6 0 2.810628 0.771043 0.503534 23 1 0 3.029814 1.568161 1.232558 24 1 0 3.772086 0.497004 0.032079 25 6 0 2.274320 -0.473166 1.279374 26 1 0 1.496718 -0.131914 1.985638 27 1 0 3.098937 -0.892943 1.877371 28 6 0 1.644097 -1.625304 0.399247 29 1 0 2.273293 -2.527164 0.402382 30 1 0 0.662053 -1.914669 0.808649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829353 0.000000 3 C 2.460244 1.353269 0.000000 4 C 1.380877 2.396426 1.458245 0.000000 5 H 1.083842 3.762356 3.420015 2.160124 0.000000 6 H 2.558961 1.090105 2.133760 2.611082 3.308860 7 C 4.249605 1.494650 2.512463 3.805237 5.211382 8 H 4.950449 2.143596 3.149599 4.428804 5.819294 9 H 4.552230 2.139253 3.307700 4.420284 5.481954 10 C 4.929583 2.497700 2.834557 4.242162 5.981038 11 H 6.000957 3.452073 3.909487 5.333730 7.045556 12 H 4.783245 2.840031 3.025566 4.250312 5.865054 13 C 4.955672 2.849445 2.540569 3.907175 5.951601 14 H 5.796472 3.899688 3.459359 4.713511 6.799488 15 H 5.443314 3.145745 2.994367 4.341991 6.360827 16 C 3.773720 2.506967 1.505254 2.574060 4.710870 17 H 4.207507 3.238060 2.145050 2.853870 4.988880 18 H 3.914397 3.214846 2.139513 2.833696 4.856979 19 C 2.336481 3.820122 2.640167 1.500629 2.675292 20 H 2.777299 4.507731 3.439250 2.189891 2.703014 21 H 3.293639 4.119936 2.792077 2.171853 3.752406 22 C 2.544832 4.567022 3.527780 2.418763 2.804396 23 H 3.612403 5.332178 4.179612 3.280109 3.900447 24 H 2.782624 5.260628 4.337115 3.027398 2.606990 25 C 2.357248 4.123827 3.404781 2.656451 2.922982 26 H 3.026902 4.007080 3.245072 2.947463 3.806527 27 H 3.183035 5.121513 4.492052 3.704402 3.516270 28 C 1.491187 3.229414 3.005558 2.381692 2.203023 29 H 2.173888 4.079343 4.042324 3.346662 2.457764 30 H 2.196245 2.732572 2.799344 2.746218 3.097630 6 7 8 9 10 6 H 0.000000 7 C 2.189235 0.000000 8 H 2.648161 1.109447 0.000000 9 H 2.425995 1.108756 1.769771 0.000000 10 C 3.462623 1.536020 2.184708 2.180498 0.000000 11 H 4.330345 2.183144 2.468142 2.568267 1.103879 12 H 3.729816 2.176304 3.090362 2.457514 1.106817 13 C 3.932513 2.508271 2.860313 3.472064 1.534492 14 H 4.988850 3.474891 3.829114 4.327792 2.179914 15 H 4.140554 2.736563 2.640415 3.784932 2.169564 16 C 3.503333 2.999356 3.543622 3.947362 2.539611 17 H 4.131770 3.835025 4.151765 4.861657 3.466643 18 H 4.155351 3.701004 4.424512 4.488535 2.995936 19 C 4.109637 5.137384 5.748019 5.817273 5.289449 20 H 4.628439 5.900667 6.389700 6.591536 6.201148 21 H 4.643947 5.251770 5.810836 6.060074 5.134684 22 C 4.779125 5.812264 6.620301 6.284509 5.859540 23 H 5.690926 6.455493 7.279115 6.979069 6.260643 24 H 5.273918 6.600893 7.372565 7.008971 6.811651 25 C 4.296821 5.193349 6.153677 5.430856 5.245720 26 H 4.426780 4.832870 5.843769 5.106654 4.589997 27 H 5.202530 6.134318 7.130662 6.248903 6.168265 28 C 3.085529 4.347093 5.271004 4.400021 4.815907 29 H 3.712320 5.131734 6.035847 4.997197 5.715003 30 H 2.730688 3.556930 4.565310 3.478806 3.976791 11 12 13 14 15 11 H 0.000000 12 H 1.770617 0.000000 13 C 2.183083 2.176014 0.000000 14 H 2.490523 2.539734 1.104646 0.000000 15 H 2.531045 3.088462 1.107387 1.769283 0.000000 16 C 3.500463 2.777988 1.539616 2.178265 2.176830 17 H 4.319140 3.840621 2.175745 2.635227 2.378239 18 H 3.932431 2.830644 2.179622 2.385170 3.058938 19 C 6.372744 5.212202 4.641379 5.215146 5.103134 20 H 7.274015 6.218758 5.499063 6.113120 5.807512 21 H 6.161061 5.111463 4.216989 4.620614 4.659811 22 C 6.943678 5.482692 5.455276 5.906670 6.142036 23 H 7.301671 5.821313 5.713625 5.970062 6.454193 24 H 7.907191 6.453821 6.456442 6.967467 7.080709 25 C 6.289425 4.659237 5.239495 5.711035 6.076211 26 H 5.580215 3.891572 4.581058 4.904261 5.527942 27 H 7.170651 5.472356 6.251703 6.656866 7.130798 28 C 5.841708 4.351975 5.128699 5.837000 5.847328 29 H 6.688236 5.204500 6.164771 6.880756 6.870939 30 H 4.936587 3.436184 4.547750 5.249280 5.319911 16 17 18 19 20 16 C 0.000000 17 H 1.108629 0.000000 18 H 1.109389 1.773602 0.000000 19 C 3.114792 3.029137 3.035858 0.000000 20 H 3.996424 3.705012 4.052531 1.102889 0.000000 21 H 2.698044 2.363069 2.534454 1.101056 1.767869 22 C 3.999778 4.196648 3.536279 1.578169 2.211427 23 H 4.284495 4.391833 3.605467 2.198263 2.797847 24 H 4.986597 5.114337 4.613718 2.184973 2.309585 25 C 4.029098 4.607040 3.497106 2.668067 3.494086 26 H 3.519688 4.219258 2.793125 3.025531 4.030163 27 H 5.090139 5.669939 4.470078 3.578474 4.265181 28 C 4.109615 4.812584 3.949310 3.157404 3.857643 29 H 5.200919 5.900699 5.032234 4.033698 4.574031 30 H 3.816352 4.705114 3.696963 3.767395 4.600551 21 22 23 24 25 21 H 0.000000 22 C 2.223237 0.000000 23 H 2.352886 1.102232 0.000000 24 H 3.000955 1.105336 1.771862 0.000000 25 C 3.287478 1.561285 2.177149 2.177217 0.000000 26 H 3.310919 2.176769 2.409931 3.064184 1.104503 27 H 4.204841 2.177017 2.545112 2.406280 1.101728 28 C 3.969451 2.667237 3.579503 3.027761 1.580895 29 H 4.933963 3.343222 4.246552 3.395452 2.233389 30 H 4.388894 3.452901 4.232741 4.011425 2.213351 26 27 28 29 30 26 H 0.000000 27 H 1.777074 0.000000 28 C 2.183706 2.199492 0.000000 29 H 2.974389 2.351161 1.099659 0.000000 30 H 2.293509 2.850350 1.102612 1.770959 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507900 0.6365524 0.5724087 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3340243738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000056 0.000359 -0.000060 Rot= 1.000000 -0.000067 0.000033 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.705297876871E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.87D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.07D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.75D-08 Max=6.63D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.10D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.29D-08 NDo= 93 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 0.001228994 -0.000118546 -0.000500702 2 6 -0.000461036 -0.000960705 0.000870290 3 6 0.000123873 -0.001279223 0.000515200 4 6 0.000036642 -0.000936669 -0.000062164 5 1 0.000103029 0.000086712 -0.000051753 6 1 -0.000055310 -0.000139150 0.000151722 7 6 -0.001335724 0.000915797 -0.000468532 8 1 -0.000006495 0.000207668 -0.000082704 9 1 -0.000283421 0.000102047 -0.000092052 10 6 -0.001129861 0.000994396 -0.000442686 11 1 -0.000111467 0.000176724 -0.000098932 12 1 -0.000176857 0.000010841 -0.000020178 13 6 0.000655716 0.000729049 0.000208833 14 1 0.000112991 0.000058038 0.000037286 15 1 0.000098223 0.000150568 0.000029827 16 6 0.000866683 -0.000820461 0.000474589 17 1 0.000156092 -0.000076772 0.000055735 18 1 0.000068882 -0.000125694 0.000049252 19 6 -0.000930594 -0.000014236 -0.000245536 20 1 -0.000050358 -0.000020518 -0.000006169 21 1 -0.000131727 -0.000009247 -0.000100758 22 6 -0.001227406 0.001236834 0.000661400 23 1 -0.000292231 0.000101463 0.000077274 24 1 -0.000043770 0.000258064 0.000146547 25 6 0.000142899 0.000126359 -0.000137268 26 1 -0.000046813 -0.000110043 -0.000039227 27 1 0.000033585 0.000093027 0.000004431 28 6 0.002133714 -0.000508240 -0.000754378 29 1 0.000294058 0.000057041 -0.000086142 30 1 0.000227685 -0.000185124 -0.000093205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133714 RMS 0.000528198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005702212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.48866 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601260 -0.947475 -0.930117 2 6 0 -1.233543 -0.866673 -0.852889 3 6 0 -0.520523 0.235716 -0.525814 4 6 0 0.895311 0.237725 -0.875743 5 1 0 2.461255 -1.073660 -1.577636 6 1 0 -0.805553 -1.654902 -1.472335 7 6 0 -2.616302 -1.138811 -0.354619 8 1 0 -3.349969 -0.978698 -1.171390 9 1 0 -2.707239 -2.206716 -0.070943 10 6 0 -2.954197 -0.244717 0.847793 11 1 0 -4.018787 -0.349236 1.120401 12 1 0 -2.371397 -0.568617 1.731242 13 6 0 -2.623808 1.215440 0.511254 14 1 0 -2.925400 1.878105 1.342065 15 1 0 -3.217042 1.532507 -0.368433 16 6 0 -1.124277 1.398829 0.215054 17 1 0 -0.976184 2.326462 -0.373755 18 1 0 -0.571144 1.544232 1.165727 19 6 0 1.867502 1.353085 -0.624697 20 1 0 2.469030 1.622652 -1.508949 21 1 0 1.368549 2.275496 -0.289410 22 6 0 2.804937 0.776661 0.506533 23 1 0 3.014101 1.574652 1.237571 24 1 0 3.770807 0.510716 0.039540 25 6 0 2.274988 -0.472603 1.278727 26 1 0 1.493667 -0.137693 1.983961 27 1 0 3.101075 -0.887986 1.877777 28 6 0 1.653900 -1.627596 0.395768 29 1 0 2.289864 -2.524738 0.397602 30 1 0 0.673738 -1.925036 0.803880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837006 0.000000 3 C 2.462796 1.353011 0.000000 4 C 1.380587 2.398383 1.458438 0.000000 5 H 1.083879 3.770893 3.422250 2.159760 0.000000 6 H 2.566555 1.090043 2.133444 2.613599 3.319784 7 C 4.260944 1.494776 2.512156 3.807605 5.223180 8 H 4.957202 2.143187 3.146003 4.426002 5.826180 9 H 4.570234 2.139844 3.309700 4.427343 5.501570 10 C 4.940347 2.497959 2.835557 4.245237 5.991408 11 H 6.012275 3.452419 3.910249 5.336429 7.056567 12 H 4.796705 2.839240 3.027704 4.256518 5.878628 13 C 4.960540 2.851126 2.541491 3.906902 5.954940 14 H 5.799773 3.900514 3.459747 4.712468 6.801001 15 H 5.448104 3.150402 2.996272 4.341114 6.363751 16 C 3.774270 2.506979 1.505402 2.572302 4.709881 17 H 4.203738 3.239123 2.145219 2.849089 4.982584 18 H 3.914142 3.213417 2.139179 2.832852 4.855393 19 C 2.335967 3.820456 2.638362 1.500735 2.673897 20 H 2.773738 4.509568 3.439123 2.189877 2.697198 21 H 3.294267 4.118449 2.790194 2.172613 3.751050 22 C 2.546654 4.567045 3.523783 2.418224 2.808124 23 H 3.613324 5.326591 4.170832 3.277611 3.904431 24 H 2.788097 5.266607 4.337137 3.029974 2.615422 25 C 2.357627 4.124181 3.401907 2.655149 2.924854 26 H 3.026413 4.002100 3.239655 2.945653 3.807523 27 H 3.183905 5.123076 4.489536 3.703308 3.519051 28 C 1.491076 3.236584 3.008216 2.381517 2.202950 29 H 2.173655 4.089903 4.046119 3.346250 2.456943 30 H 2.196058 2.739113 2.804139 2.747319 3.097043 6 7 8 9 10 6 H 0.000000 7 C 2.189624 0.000000 8 H 2.649882 1.109513 0.000000 9 H 2.425863 1.108676 1.769779 0.000000 10 C 3.462411 1.536024 2.184597 2.180483 0.000000 11 H 4.330349 2.183134 2.468977 2.567040 1.103898 12 H 3.727572 2.176216 3.090476 2.458461 1.106820 13 C 3.934405 2.508444 2.858818 3.472329 1.534429 14 H 4.989663 3.475062 3.828712 4.327811 2.179795 15 H 4.146499 2.738069 2.639803 3.785524 2.169520 16 C 3.503447 2.998380 3.539571 3.948103 2.539726 17 H 4.133673 3.833859 4.146704 4.861888 3.466364 18 H 4.153165 3.700385 4.421443 4.490197 2.996726 19 C 4.112384 5.136828 5.740914 5.822979 5.288666 20 H 4.633205 5.900743 6.382923 6.597399 6.201023 21 H 4.644789 5.247932 5.799317 6.062178 5.131359 22 C 4.781637 5.813816 6.616614 6.294291 5.858951 23 H 5.688881 6.449759 7.268017 6.981739 6.251609 24 H 5.283818 6.608439 7.374968 7.025789 6.815396 25 C 4.296034 5.199651 6.156245 5.445305 5.251858 26 H 4.419765 4.833533 5.841604 5.113814 4.591931 27 H 5.203187 6.142875 7.135938 6.266823 6.175839 28 C 3.088602 4.363097 5.283536 4.424108 4.832312 29 H 3.719527 5.153358 6.054724 5.029086 5.735969 30 H 2.728082 3.575561 4.581208 3.503665 3.998414 11 12 13 14 15 11 H 0.000000 12 H 1.770635 0.000000 13 C 2.182943 2.175992 0.000000 14 H 2.491120 2.538666 1.104685 0.000000 15 H 2.529898 3.088442 1.107388 1.769264 0.000000 16 C 3.500510 2.779384 1.539467 2.178050 2.176693 17 H 4.318483 3.841759 2.175380 2.635243 2.377359 18 H 3.933640 2.832817 2.179419 2.384342 3.058522 19 C 6.371159 5.216480 4.634782 5.207275 5.094159 20 H 7.272798 6.223362 5.494000 6.106833 5.800027 21 H 6.156313 5.114608 4.207577 4.610600 4.646066 22 C 6.943176 5.486723 5.446451 5.894749 6.131974 23 H 7.292228 5.817293 5.695839 5.948166 6.434917 24 H 7.911103 6.461694 6.450600 6.957407 7.073933 25 C 6.296975 4.669356 5.238006 5.707353 6.074208 26 H 5.583694 3.897215 4.577492 4.899350 5.523957 27 H 7.180272 5.483742 6.250286 6.652568 7.129015 28 C 5.859921 4.371264 5.137604 5.844263 5.856307 29 H 6.712252 5.228036 6.176246 6.890284 6.882882 30 H 4.960153 3.460162 4.563116 5.263774 5.335456 16 17 18 19 20 16 C 0.000000 17 H 1.108662 0.000000 18 H 1.109449 1.773681 0.000000 19 C 3.107736 3.016121 3.031361 0.000000 20 H 3.991759 3.695066 4.050024 1.102906 0.000000 21 H 2.690207 2.346803 2.532702 1.101005 1.767636 22 C 3.988832 4.180152 3.524433 1.578205 2.211493 23 H 4.266454 4.368519 3.586093 2.198140 2.800496 24 H 4.978092 5.099183 4.603150 2.184803 2.308429 25 C 4.023514 4.597345 3.490110 2.668747 3.492690 26 H 3.513341 4.210825 2.786005 3.027750 4.031199 27 H 5.084071 5.659162 4.461827 3.578614 4.262944 28 C 4.112198 4.810829 3.950209 3.157758 3.854413 29 H 5.204235 5.898830 5.033081 4.032493 4.568138 30 H 3.824611 4.710021 3.703577 3.769878 4.599819 21 22 23 24 25 21 H 0.000000 22 C 2.223340 0.000000 23 H 2.351742 1.102250 0.000000 24 H 2.998916 1.105311 1.771959 0.000000 25 C 3.291312 1.561343 2.176979 2.177148 0.000000 26 H 3.317733 2.176756 2.408514 3.063751 1.104528 27 H 4.207845 2.176937 2.545980 2.404999 1.101736 28 C 3.973037 2.667884 3.579549 3.029946 1.580941 29 H 4.935894 3.343113 4.246771 3.396378 2.233352 30 H 4.395738 3.453924 4.232398 4.013594 2.213378 26 27 28 29 30 26 H 0.000000 27 H 1.777069 0.000000 28 C 2.183539 2.199475 0.000000 29 H 2.974634 2.351157 1.099690 0.000000 30 H 2.293353 2.849683 1.102607 1.771036 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507650 0.6361326 0.5718769 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2871242583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000055 0.000356 -0.000064 Rot= 1.000000 -0.000066 0.000033 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702405138791E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.18D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.74D-08 Max=6.57D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=1.26D-08 NDo= 93 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 0.001150272 -0.000111886 -0.000477904 2 6 -0.000437231 -0.000900040 0.000832122 3 6 0.000119328 -0.001206584 0.000507232 4 6 0.000031015 -0.000888520 -0.000050865 5 1 0.000094217 0.000081928 -0.000050961 6 1 -0.000053694 -0.000129550 0.000142611 7 6 -0.001241598 0.000862440 -0.000433606 8 1 -0.000002743 0.000191211 -0.000077492 9 1 -0.000263081 0.000098173 -0.000084466 10 6 -0.001091001 0.000958989 -0.000437752 11 1 -0.000106861 0.000169759 -0.000098980 12 1 -0.000173260 0.000013422 -0.000019097 13 6 0.000615434 0.000691812 0.000177043 14 1 0.000103825 0.000055603 0.000032007 15 1 0.000096468 0.000141631 0.000024649 16 6 0.000819881 -0.000786749 0.000485926 17 1 0.000150506 -0.000072912 0.000059218 18 1 0.000062230 -0.000123120 0.000051203 19 6 -0.000875587 -0.000025701 -0.000246238 20 1 -0.000046574 -0.000022605 -0.000006958 21 1 -0.000122952 -0.000009274 -0.000098612 22 6 -0.001176596 0.001166307 0.000623132 23 1 -0.000280367 0.000092993 0.000071325 24 1 -0.000044872 0.000246080 0.000140771 25 6 0.000138562 0.000117648 -0.000137012 26 1 -0.000043272 -0.000105659 -0.000038981 27 1 0.000031170 0.000088879 0.000004031 28 6 0.002044729 -0.000475770 -0.000720739 29 1 0.000280994 0.000057889 -0.000083160 30 1 0.000221060 -0.000176394 -0.000088446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044729 RMS 0.000501959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005983966 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.66406 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606757 -0.948045 -0.932442 2 6 0 -1.235553 -0.870926 -0.848889 3 6 0 -0.519946 0.229928 -0.523329 4 6 0 0.895398 0.233491 -0.875980 5 1 0 2.466880 -1.069050 -1.580841 6 1 0 -0.808356 -1.662519 -1.464475 7 6 0 -2.622226 -1.134639 -0.356623 8 1 0 -3.350908 -0.967706 -1.176574 9 1 0 -2.722305 -2.202260 -0.075264 10 6 0 -2.959486 -0.240092 0.845633 11 1 0 -4.025483 -0.339577 1.114686 12 1 0 -2.381180 -0.567995 1.730562 13 6 0 -2.620870 1.218793 0.512052 14 1 0 -2.919612 1.881492 1.343914 15 1 0 -3.211721 1.540756 -0.367463 16 6 0 -1.120312 1.395020 0.217484 17 1 0 -0.967440 2.322553 -0.370325 18 1 0 -0.567525 1.537083 1.168931 19 6 0 1.863297 1.352941 -0.625937 20 1 0 2.466449 1.621274 -1.509480 21 1 0 1.361404 2.275283 -0.295039 22 6 0 2.799199 0.782230 0.509501 23 1 0 2.998251 1.581017 1.242520 24 1 0 3.769427 0.524455 0.047049 25 6 0 2.275673 -0.472054 1.278048 26 1 0 1.490660 -0.143521 1.982222 27 1 0 3.103198 -0.883012 1.878176 28 6 0 1.663776 -1.629849 0.392272 29 1 0 2.306554 -2.522165 0.392749 30 1 0 0.685616 -1.935443 0.799146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.844584 0.000000 3 C 2.465331 1.352762 0.000000 4 C 1.380307 2.400297 1.458620 0.000000 5 H 1.083916 3.779288 3.424442 2.159398 0.000000 6 H 2.574161 1.089983 2.133141 2.616096 3.330603 7 C 4.272082 1.494901 2.511855 3.809880 5.234693 8 H 4.963712 2.142772 3.142516 4.423161 5.832698 9 H 4.587874 2.140415 3.311599 4.434163 5.520740 10 C 4.951093 2.498260 2.836606 4.248336 6.001699 11 H 6.023545 3.452776 3.911038 5.339122 7.067444 12 H 4.810371 2.838626 3.030000 4.262910 5.892379 13 C 4.965338 2.852751 2.542391 3.906608 5.958156 14 H 5.803111 3.901313 3.460153 4.711490 6.802514 15 H 5.452620 3.154872 2.998036 4.340041 6.366308 16 C 3.774810 2.506979 1.505551 2.570583 4.708881 17 H 4.199914 3.240249 2.145400 2.844298 4.976231 18 H 3.913967 3.211911 2.138847 2.832165 4.853946 19 C 2.335443 3.820754 2.636575 1.500839 2.672489 20 H 2.770098 4.511348 3.439024 2.189855 2.691271 21 H 3.294894 4.116986 2.788381 2.173377 3.749657 22 C 2.548523 4.566988 3.519730 2.417670 2.811976 23 H 3.614259 5.320819 4.161895 3.275035 3.908526 24 H 2.793707 5.272534 4.337141 3.032603 2.624103 25 C 2.358026 4.124521 3.399003 2.653826 2.926810 26 H 3.025890 3.997068 3.234160 2.943772 3.808547 27 H 3.184830 5.124627 4.486985 3.702207 3.521976 28 C 1.490965 3.243849 3.010936 2.381367 2.202873 29 H 2.173407 4.100583 4.049977 3.345844 2.456075 30 H 2.195872 2.745926 2.809119 2.748515 3.096430 6 7 8 9 10 6 H 0.000000 7 C 2.190004 0.000000 8 H 2.651457 1.109579 0.000000 9 H 2.425784 1.108600 1.769788 0.000000 10 C 3.462262 1.536027 2.184481 2.180461 0.000000 11 H 4.330375 2.183118 2.469710 2.565899 1.103919 12 H 3.725590 2.176127 3.090563 2.459308 1.106823 13 C 3.936219 2.508632 2.857480 3.472582 1.534367 14 H 4.990437 3.475242 3.828421 4.327820 2.179677 15 H 4.152176 2.739591 2.639397 3.786169 2.169480 16 C 3.503548 2.997418 3.535736 3.948734 2.539827 17 H 4.135610 3.832842 4.142072 4.862154 3.466114 18 H 4.150938 3.699623 4.418438 4.491524 2.997390 19 C 4.115079 5.136194 5.733807 5.828416 5.287958 20 H 4.637852 5.900741 6.376150 6.602996 6.200968 21 H 4.645614 5.244108 5.787916 6.064105 5.128190 22 C 4.784123 5.815187 6.612787 6.303661 5.858376 23 H 5.686704 6.443741 7.256709 6.983874 6.242482 24 H 5.293737 6.615796 7.377192 7.042195 6.819130 25 C 4.295332 5.205822 6.158673 5.459382 5.258105 26 H 4.412772 4.834082 5.839355 5.120619 4.594013 27 H 5.203961 6.151270 7.141020 6.284333 6.183497 28 C 3.091928 4.379028 5.295921 4.447916 4.848867 29 H 3.727054 5.174906 6.073384 5.060711 5.757094 30 H 2.725880 3.594288 4.597120 3.528415 4.020341 11 12 13 14 15 11 H 0.000000 12 H 1.770652 0.000000 13 C 2.182801 2.175966 0.000000 14 H 2.491715 2.537595 1.104723 0.000000 15 H 2.528760 3.088419 1.107389 1.769248 0.000000 16 C 3.500545 2.780759 1.539318 2.177839 2.176555 17 H 4.317848 3.842870 2.175018 2.635171 2.376554 18 H 3.934752 2.834806 2.179226 2.383601 3.058152 19 C 6.369624 5.220983 4.628257 5.199605 5.085065 20 H 7.271613 6.228184 5.489025 6.100756 5.792435 21 H 6.151696 5.118029 4.198342 4.600907 4.632305 22 C 6.942693 5.490940 5.437622 5.882977 6.121730 23 H 7.282710 5.813322 5.677967 5.926354 6.415405 24 H 7.914987 6.469747 6.444705 6.947421 7.066902 25 C 6.304665 4.679771 5.236587 5.703902 6.072116 26 H 5.587387 3.903160 4.574055 4.894754 5.519981 27 H 7.190016 5.495401 6.248907 6.648471 7.127114 28 C 5.878295 4.390925 5.146581 5.851717 5.865186 29 H 6.736436 5.251988 6.187770 6.899980 6.894679 30 H 4.984055 3.484636 4.578698 5.278583 5.351090 16 17 18 19 20 16 C 0.000000 17 H 1.108695 0.000000 18 H 1.109508 1.773754 0.000000 19 C 3.100814 3.003091 3.027268 0.000000 20 H 3.987286 3.685249 4.047959 1.102925 0.000000 21 H 2.682621 2.330541 2.531583 1.100956 1.767404 22 C 3.977857 4.163443 3.512759 1.578240 2.211561 23 H 4.248277 4.344865 3.566806 2.198015 2.803201 24 H 4.969555 5.083824 4.592732 2.184635 2.307281 25 C 4.017894 4.587455 3.483147 2.669423 3.491236 26 H 3.506934 4.202172 2.778848 3.029975 4.032201 27 H 5.077930 5.648142 4.453549 3.578746 4.260647 28 C 4.114794 4.808985 3.951122 3.158100 3.851071 29 H 5.207539 5.896830 5.033913 4.031208 4.562031 30 H 3.832974 4.714953 3.710194 3.772435 4.599061 21 22 23 24 25 21 H 0.000000 22 C 2.223453 0.000000 23 H 2.350608 1.102269 0.000000 24 H 2.996831 1.105284 1.772057 0.000000 25 C 3.295201 1.561401 2.176805 2.177083 0.000000 26 H 3.324640 2.176740 2.407077 3.063309 1.104554 27 H 4.210883 2.176860 2.546863 2.403716 1.101744 28 C 3.976667 2.668530 3.579581 3.032156 1.580983 29 H 4.937799 3.342956 4.246958 3.397263 2.233308 30 H 4.402743 3.454979 4.232063 4.015799 2.213400 26 27 28 29 30 26 H 0.000000 27 H 1.777063 0.000000 28 C 2.183365 2.199457 0.000000 29 H 2.974904 2.351161 1.099723 0.000000 30 H 2.293197 2.848969 1.102602 1.771113 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507777 0.6357131 0.5713418 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2405865929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000053 0.000352 -0.000068 Rot= 1.000000 -0.000066 0.000034 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699658291398E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.78D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.73D-08 Max=6.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.23D-08 NDo= 93 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 0.001073218 -0.000105268 -0.000454870 2 6 -0.000413706 -0.000840414 0.000793104 3 6 0.000114671 -0.001134928 0.000497630 4 6 0.000025828 -0.000840386 -0.000040873 5 1 0.000085768 0.000077127 -0.000049936 6 1 -0.000051963 -0.000120162 0.000133515 7 6 -0.001150482 0.000808702 -0.000399030 8 1 0.000000493 0.000175078 -0.000072352 9 1 -0.000243261 0.000093979 -0.000076942 10 6 -0.001051138 0.000923016 -0.000431845 11 1 -0.000102100 0.000162751 -0.000098716 12 1 -0.000169338 0.000015906 -0.000018107 13 6 0.000576019 0.000654906 0.000145486 14 1 0.000094810 0.000053325 0.000026743 15 1 0.000094685 0.000132672 0.000019510 16 6 0.000774290 -0.000753588 0.000496665 17 1 0.000145069 -0.000069132 0.000062756 18 1 0.000055683 -0.000120688 0.000053014 19 6 -0.000821543 -0.000035524 -0.000245472 20 1 -0.000042951 -0.000024241 -0.000007568 21 1 -0.000114485 -0.000009324 -0.000096092 22 6 -0.001124336 0.001096895 0.000584899 23 1 -0.000268196 0.000084720 0.000065429 24 1 -0.000045804 0.000234089 0.000134817 25 6 0.000135247 0.000109090 -0.000136543 26 1 -0.000039536 -0.000101196 -0.000038466 27 1 0.000029002 0.000084599 0.000003414 28 6 0.001952730 -0.000443139 -0.000686495 29 1 0.000267410 0.000058423 -0.000079991 30 1 0.000213915 -0.000167289 -0.000083682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952730 RMS 0.000475842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006296551 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.83945 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612163 -0.948613 -0.934778 2 6 0 -1.237556 -0.875112 -0.844873 3 6 0 -0.519360 0.224188 -0.520760 4 6 0 0.895464 0.229272 -0.876182 5 1 0 2.472303 -1.064479 -1.584155 6 1 0 -0.811216 -1.669972 -1.456726 7 6 0 -2.628013 -1.130517 -0.358563 8 1 0 -3.351673 -0.957093 -1.181698 9 1 0 -2.737003 -2.197762 -0.079379 10 6 0 -2.964859 -0.235399 0.843386 11 1 0 -4.032279 -0.329816 1.108684 12 1 0 -2.391247 -0.567199 1.729919 13 6 0 -2.617972 1.222143 0.512731 14 1 0 -2.914053 1.884921 1.345530 15 1 0 -3.206217 1.548918 -0.366758 16 6 0 -1.116359 1.391169 0.220102 17 1 0 -0.958539 2.318679 -0.366497 18 1 0 -0.564091 1.529681 1.172443 19 6 0 1.859134 1.352741 -0.627238 20 1 0 2.463944 1.619732 -1.510079 21 1 0 1.354378 2.275058 -0.300814 22 6 0 2.793416 0.787751 0.512436 23 1 0 2.982274 1.587252 1.247400 24 1 0 3.767946 0.538220 0.054597 25 6 0 2.276381 -0.471517 1.277335 26 1 0 1.487715 -0.149396 1.980431 27 1 0 3.105318 -0.878030 1.878556 28 6 0 1.673717 -1.632058 0.388761 29 1 0 2.323340 -2.519445 0.387826 30 1 0 0.697675 -1.945872 0.794450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852084 0.000000 3 C 2.467846 1.352521 0.000000 4 C 1.380038 2.402169 1.458793 0.000000 5 H 1.083954 3.787539 3.426591 2.159038 0.000000 6 H 2.581774 1.089924 2.132851 2.618571 3.341311 7 C 4.283014 1.495026 2.511564 3.812066 5.245919 8 H 4.969981 2.142351 3.139149 4.420291 5.838853 9 H 4.605142 2.140964 3.313396 4.440743 5.539455 10 C 4.961821 2.498605 2.837706 4.251461 6.011910 11 H 6.034764 3.453145 3.911854 5.341808 7.078185 12 H 4.824250 2.838198 3.032459 4.269496 5.906311 13 C 4.970061 2.854314 2.543263 3.906289 5.961248 14 H 5.806492 3.902088 3.460582 4.710583 6.804032 15 H 5.456839 3.159136 2.999637 4.338751 6.368476 16 C 3.775336 2.506968 1.505699 2.568905 4.707871 17 H 4.196028 3.241449 2.145593 2.839494 4.969822 18 H 3.913873 3.210319 2.138516 2.831647 4.852648 19 C 2.334910 3.821018 2.634807 1.500939 2.671071 20 H 2.766387 4.513075 3.438954 2.189826 2.685246 21 H 3.295515 4.115542 2.786636 2.174141 3.748230 22 C 2.550440 4.566851 3.515620 2.417102 2.815949 23 H 3.615205 5.314865 4.152803 3.272382 3.912729 24 H 2.799452 5.278408 4.337124 3.035285 2.633029 25 C 2.358442 4.124852 3.396074 2.652484 2.928842 26 H 3.025340 3.992005 3.228602 2.941834 3.809602 27 H 3.185803 5.126170 4.484405 3.701102 3.525030 28 C 1.490853 3.251204 3.013712 2.381241 2.202791 29 H 2.173147 4.111369 4.053886 3.345444 2.455164 30 H 2.195688 2.753002 2.814269 2.749797 3.095791 6 7 8 9 10 6 H 0.000000 7 C 2.190372 0.000000 8 H 2.652878 1.109644 0.000000 9 H 2.425759 1.108527 1.769798 0.000000 10 C 3.462180 1.536028 2.184361 2.180431 0.000000 11 H 4.330426 2.183093 2.470333 2.564849 1.103940 12 H 3.723885 2.176038 3.090623 2.460049 1.106826 13 C 3.937950 2.508837 2.856304 3.472824 1.534304 14 H 4.991175 3.475431 3.828242 4.327818 2.179561 15 H 4.157560 2.741123 2.639199 3.786866 2.169444 16 C 3.503634 2.996473 3.532139 3.949253 2.539912 17 H 4.137589 3.831992 4.137913 4.862469 3.465898 18 H 4.148660 3.698704 4.415500 4.492487 2.997911 19 C 4.117720 5.135489 5.726716 5.833583 5.287327 20 H 4.642378 5.900669 6.369401 6.608329 6.200984 21 H 4.646417 5.240298 5.776649 6.065851 5.125172 22 C 4.786583 5.816381 6.608834 6.312612 5.857823 23 H 5.684397 6.437445 7.245211 6.985470 6.233271 24 H 5.303672 6.622966 7.379252 7.058180 6.822854 25 C 4.294722 5.211864 6.160975 5.473081 5.264471 26 H 4.405824 4.834533 5.837047 5.127072 4.596268 27 H 5.204855 6.159508 7.145918 6.301422 6.191252 28 C 3.095505 4.394874 5.308151 4.471423 4.865565 29 H 3.734892 5.196356 6.091808 5.092036 5.778360 30 H 2.724090 3.613093 4.613032 3.553032 4.042557 11 12 13 14 15 11 H 0.000000 12 H 1.770669 0.000000 13 C 2.182659 2.175935 0.000000 14 H 2.492306 2.536528 1.104760 0.000000 15 H 2.527637 3.088394 1.107391 1.769234 0.000000 16 C 3.500565 2.782102 1.539169 2.177632 2.176418 17 H 4.317240 3.843944 2.174661 2.634998 2.375834 18 H 3.935750 2.836580 2.179043 2.382955 3.057833 19 C 6.368137 5.225715 4.621803 5.192142 5.075836 20 H 7.270459 6.233228 5.484132 6.094890 5.784714 21 H 6.147205 5.121719 4.189278 4.591531 4.618512 22 C 6.942231 5.495351 5.428795 5.871373 6.111297 23 H 7.273124 5.809407 5.660017 5.904651 6.395654 24 H 7.918844 6.477987 6.438756 6.937523 7.059603 25 C 6.312504 4.690495 5.235245 5.700707 6.069932 26 H 5.591317 3.909433 4.570769 4.890512 5.516028 27 H 7.199898 5.507353 6.247579 6.644610 7.125095 28 C 5.896822 4.410959 5.155620 5.859367 5.873939 29 H 6.760769 5.276344 6.199326 6.909842 6.906299 30 H 5.008277 3.509598 4.594474 5.293698 5.366780 16 17 18 19 20 16 C 0.000000 17 H 1.108729 0.000000 18 H 1.109567 1.773821 0.000000 19 C 3.094030 2.990034 3.023603 0.000000 20 H 3.983006 3.675554 4.046360 1.102945 0.000000 21 H 2.675286 2.314260 2.531125 1.100908 1.767176 22 C 3.966852 4.146496 3.501274 1.578275 2.211630 23 H 4.229962 4.320839 3.547624 2.197886 2.805959 24 H 4.960983 5.068236 4.582480 2.184470 2.306144 25 C 4.012235 4.577345 3.476216 2.670096 3.489725 26 H 3.500472 4.193283 2.771652 3.032212 4.033175 27 H 5.071715 5.636855 4.445248 3.578871 4.258288 28 C 4.117386 4.807027 3.952029 3.158427 3.847621 29 H 5.210812 5.894673 5.034710 4.029847 4.555722 30 H 3.841411 4.719877 3.716773 3.775054 4.598271 21 22 23 24 25 21 H 0.000000 22 C 2.223575 0.000000 23 H 2.349487 1.102288 0.000000 24 H 2.994701 1.105257 1.772153 0.000000 25 C 3.299140 1.561459 2.176628 2.177022 0.000000 26 H 3.331642 2.176720 2.405616 3.062859 1.104582 27 H 4.213954 2.176785 2.547766 2.402429 1.101751 28 C 3.980332 2.669175 3.579600 3.034397 1.581019 29 H 4.939674 3.342760 4.247119 3.398123 2.233257 30 H 4.409888 3.456061 4.231728 4.018042 2.213417 26 27 28 29 30 26 H 0.000000 27 H 1.777055 0.000000 28 C 2.183184 2.199438 0.000000 29 H 2.975196 2.351172 1.099758 0.000000 30 H 2.293042 2.848213 1.102597 1.771191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7508311 0.6352937 0.5708035 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1944538589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000052 0.000348 -0.000072 Rot= 1.000000 -0.000065 0.000035 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697056581528E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.73D-08 Max=6.46D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=1.03D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.20D-08 NDo= 93 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 0.000997866 -0.000098748 -0.000431617 2 6 -0.000390467 -0.000781893 0.000753299 3 6 0.000109909 -0.001064345 0.000486509 4 6 0.000021046 -0.000792366 -0.000032066 5 1 0.000077680 0.000072316 -0.000048691 6 1 -0.000050122 -0.000110995 0.000124442 7 6 -0.001062436 0.000754773 -0.000364929 8 1 0.000003230 0.000159308 -0.000067299 9 1 -0.000223991 0.000089496 -0.000069503 10 6 -0.001010307 0.000886519 -0.000425019 11 1 -0.000097185 0.000155702 -0.000098148 12 1 -0.000165098 0.000018283 -0.000017219 13 6 0.000537557 0.000618396 0.000114273 14 1 0.000085977 0.000051197 0.000021509 15 1 0.000092874 0.000123712 0.000014440 16 6 0.000729899 -0.000720958 0.000506702 17 1 0.000139767 -0.000065460 0.000066326 18 1 0.000049237 -0.000118373 0.000054654 19 6 -0.000768624 -0.000043731 -0.000243257 20 1 -0.000039508 -0.000025434 -0.000008012 21 1 -0.000106340 -0.000009392 -0.000093206 22 6 -0.001070732 0.001028694 0.000546729 23 1 -0.000255731 0.000076664 0.000059598 24 1 -0.000046563 0.000222105 0.000128684 25 6 0.000132924 0.000100759 -0.000135843 26 1 -0.000035633 -0.000096651 -0.000037692 27 1 0.000027081 0.000080213 0.000002599 28 6 0.001858044 -0.000410550 -0.000651701 29 1 0.000253376 0.000058629 -0.000076649 30 1 0.000206270 -0.000157866 -0.000078913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858044 RMS 0.000449888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006644217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01484 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617476 -0.949177 -0.937124 2 6 0 -1.239549 -0.879226 -0.840843 3 6 0 -0.518767 0.218498 -0.518104 4 6 0 0.895508 0.225070 -0.876350 5 1 0 2.477523 -1.059952 -1.587575 6 1 0 -0.814131 -1.677252 -1.449103 7 6 0 -2.633664 -1.126456 -0.360432 8 1 0 -3.352273 -0.946884 -1.186757 9 1 0 -2.751318 -2.193235 -0.083269 10 6 0 -2.970319 -0.230635 0.841045 11 1 0 -4.039177 -0.319948 1.102385 12 1 0 -2.401607 -0.566217 1.729314 13 6 0 -2.615115 1.225490 0.513278 14 1 0 -2.908740 1.888405 1.346887 15 1 0 -3.200513 1.556979 -0.366348 16 6 0 -1.112416 1.387270 0.222927 17 1 0 -0.949455 2.314844 -0.362228 18 1 0 -0.560855 1.521993 1.176289 19 6 0 1.855014 1.352489 -0.628599 20 1 0 2.461513 1.618036 -1.510742 21 1 0 1.347466 2.274820 -0.306729 22 6 0 2.787593 0.793223 0.515332 23 1 0 2.966177 1.593354 1.252205 24 1 0 3.766364 0.552010 0.062175 25 6 0 2.277120 -0.470995 1.276585 26 1 0 1.484851 -0.155319 1.978598 27 1 0 3.107448 -0.873045 1.878900 28 6 0 1.683711 -1.634216 0.385238 29 1 0 2.340197 -2.516581 0.382840 30 1 0 0.709902 -1.956301 0.789798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859503 0.000000 3 C 2.470339 1.352289 0.000000 4 C 1.379778 2.403997 1.458957 0.000000 5 H 1.083992 3.795642 3.428696 2.158679 0.000000 6 H 2.589387 1.089866 2.132573 2.621019 3.351898 7 C 4.293739 1.495150 2.511284 3.814164 5.256856 8 H 4.976015 2.141923 3.135915 4.417405 5.844652 9 H 4.622024 2.141491 3.315090 4.447080 5.557702 10 C 4.972530 2.498996 2.838858 4.254613 6.022039 11 H 6.045928 3.453526 3.912697 5.344488 7.088785 12 H 4.838344 2.837967 3.035087 4.276282 5.920425 13 C 4.974703 2.855811 2.544103 3.905942 5.964210 14 H 5.809923 3.902838 3.461034 4.709752 6.805564 15 H 5.460735 3.163166 3.001054 4.337219 6.370229 16 C 3.775845 2.506945 1.505846 2.567270 4.706854 17 H 4.192073 3.242732 2.145800 2.834672 4.963356 18 H 3.913863 3.208629 2.138186 2.831312 4.851507 19 C 2.334369 3.821246 2.633056 1.501035 2.669648 20 H 2.762612 4.514748 3.438911 2.189790 2.679138 21 H 3.296128 4.114114 2.784953 2.174904 3.746772 22 C 2.552403 4.566637 3.511455 2.416518 2.820038 23 H 3.616161 5.308732 4.143557 3.269651 3.917035 24 H 2.805331 5.284227 4.337085 3.038015 2.642197 25 C 2.358876 4.125181 3.393125 2.651129 2.930946 26 H 3.024770 3.986934 3.223003 2.939855 3.810688 27 H 3.186817 5.127711 4.481800 3.699992 3.528199 28 C 1.490741 3.258640 3.016535 2.381138 2.202705 29 H 2.172875 4.122246 4.057836 3.345047 2.454213 30 H 2.195506 2.760334 2.819572 2.751160 3.095130 6 7 8 9 10 6 H 0.000000 7 C 2.190727 0.000000 8 H 2.654134 1.109710 0.000000 9 H 2.425786 1.108459 1.769809 0.000000 10 C 3.462171 1.536027 2.184235 2.180394 0.000000 11 H 4.330507 2.183061 2.470841 2.563895 1.103963 12 H 3.722474 2.175949 3.090654 2.460679 1.106828 13 C 3.939594 2.509056 2.855299 3.473054 1.534243 14 H 4.991879 3.475628 3.828177 4.327807 2.179449 15 H 4.162623 2.742658 2.639210 3.787614 2.169413 16 C 3.503705 2.995550 3.528802 3.949654 2.539978 17 H 4.139619 3.831332 4.134277 4.862850 3.465721 18 H 4.146324 3.697611 4.412635 4.493054 2.998268 19 C 4.120303 5.134717 5.719659 5.838479 5.286774 20 H 4.646780 5.900532 6.362695 6.613402 6.201072 21 H 4.647192 5.236502 5.765533 6.067411 5.122300 22 C 4.789015 5.817401 6.604773 6.321138 5.857296 23 H 5.681959 6.430877 7.233544 6.986522 6.223984 24 H 5.313615 6.629948 7.381159 7.073734 6.826571 25 C 4.294213 5.217783 6.163164 5.486393 5.270966 26 H 4.398947 4.834908 5.834708 5.133179 4.598722 27 H 5.205875 6.167592 7.150643 6.318081 6.199119 28 C 3.099334 4.410620 5.320219 4.494606 4.882396 29 H 3.743030 5.217681 6.109975 5.123020 5.799749 30 H 2.722724 3.631957 4.628927 3.577489 4.065043 11 12 13 14 15 11 H 0.000000 12 H 1.770684 0.000000 13 C 2.182517 2.175900 0.000000 14 H 2.492889 2.535469 1.104796 0.000000 15 H 2.526537 3.088367 1.107393 1.769223 0.000000 16 C 3.500567 2.783402 1.539020 2.177431 2.176281 17 H 4.316666 3.844971 2.174311 2.634715 2.375213 18 H 3.936615 2.838102 2.178872 2.382420 3.057572 19 C 6.366698 5.230680 4.615417 5.184892 5.066453 20 H 7.269333 6.238499 5.479316 6.089233 5.776843 21 H 6.142829 5.125671 4.180377 4.582472 4.604668 22 C 6.941799 5.499966 5.419973 5.859958 6.100664 23 H 7.263481 5.805556 5.642000 5.883083 6.375665 24 H 7.922678 6.486421 6.432756 6.927731 7.052019 25 C 6.320504 4.701544 5.233991 5.697793 6.067650 26 H 5.595511 3.916062 4.567660 4.886666 5.512112 27 H 7.209933 5.519620 6.246319 6.641020 7.122958 28 C 5.915492 4.431364 5.164709 5.867217 5.882538 29 H 6.785231 5.301096 6.210897 6.919872 6.917705 30 H 5.032804 3.535041 4.610423 5.309113 5.382486 16 17 18 19 20 16 C 0.000000 17 H 1.108764 0.000000 18 H 1.109625 1.773882 0.000000 19 C 3.087385 2.976933 3.020394 0.000000 20 H 3.978923 3.665969 4.045253 1.102965 0.000000 21 H 2.668201 2.297940 2.531359 1.100863 1.766951 22 C 3.955813 4.129282 3.489996 1.578309 2.211701 23 H 4.211509 4.296408 3.528571 2.197754 2.808767 24 H 4.952373 5.052391 4.572411 2.184307 2.305020 25 C 4.006531 4.566990 3.469317 2.670767 3.488158 26 H 3.493960 4.184139 2.764415 3.034466 4.034124 27 H 5.065424 5.625278 4.436926 3.578987 4.255866 28 C 4.119957 4.804930 3.952910 3.158737 3.844069 29 H 5.214035 5.892335 5.035449 4.028414 4.549224 30 H 3.849889 4.724755 3.723268 3.777727 4.597446 21 22 23 24 25 21 H 0.000000 22 C 2.223708 0.000000 23 H 2.348382 1.102308 0.000000 24 H 2.992530 1.105228 1.772249 0.000000 25 C 3.303125 1.561517 2.176448 2.176965 0.000000 26 H 3.338737 2.176698 2.404128 3.062400 1.104610 27 H 4.217056 2.176712 2.548691 2.401134 1.101759 28 C 3.984024 2.669821 3.579603 3.036676 1.581050 29 H 4.941512 3.342532 4.247259 3.398975 2.233200 30 H 4.417153 3.457168 4.231388 4.020326 2.213429 26 27 28 29 30 26 H 0.000000 27 H 1.777045 0.000000 28 C 2.182997 2.199417 0.000000 29 H 2.975503 2.351187 1.099794 0.000000 30 H 2.292886 2.847422 1.102592 1.771268 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7509284 0.6348743 0.5702620 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1487754152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000051 0.000343 -0.000075 Rot= 1.000000 -0.000064 0.000036 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694598995253E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.70D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.72D-08 Max=6.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.18D-08 NDo= 93 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 0.000924275 -0.000092362 -0.000408173 2 6 -0.000367530 -0.000724561 0.000712790 3 6 0.000105049 -0.000994936 0.000473981 4 6 0.000016643 -0.000744562 -0.000024324 5 1 0.000069952 0.000067511 -0.000047240 6 1 -0.000048174 -0.000102061 0.000115407 7 6 -0.000977533 0.000700870 -0.000331427 8 1 0.000005485 0.000143938 -0.000062339 9 1 -0.000205300 0.000084748 -0.000062174 10 6 -0.000968572 0.000849530 -0.000417328 11 1 -0.000092123 0.000148617 -0.000097282 12 1 -0.000160549 0.000020542 -0.000016440 13 6 0.000500122 0.000582342 0.000083526 14 1 0.000077355 0.000049208 0.000016324 15 1 0.000091037 0.000114773 0.000009474 16 6 0.000686686 -0.000688844 0.000515926 17 1 0.000134575 -0.000061926 0.000069906 18 1 0.000042885 -0.000116153 0.000056083 19 6 -0.000716970 -0.000050355 -0.000239622 20 1 -0.000036263 -0.000026197 -0.000008305 21 1 -0.000098526 -0.000009472 -0.000089964 22 6 -0.001015882 0.000961794 0.000508661 23 1 -0.000242989 0.000068844 0.000053844 24 1 -0.000047144 0.000210135 0.000122375 25 6 0.000131550 0.000092725 -0.000134899 26 1 -0.000031589 -0.000092020 -0.000036671 27 1 0.000025406 0.000075747 0.000001607 28 6 0.001761016 -0.000378194 -0.000616427 29 1 0.000238960 0.000058500 -0.000073151 30 1 0.000198148 -0.000148182 -0.000074141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761016 RMS 0.000424145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007033344 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.19023 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622690 -0.949739 -0.939478 2 6 0 -1.241535 -0.883266 -0.836804 3 6 0 -0.518166 0.212859 -0.515362 4 6 0 0.895531 0.220889 -0.876486 5 1 0 2.482536 -1.055476 -1.591096 6 1 0 -0.817100 -1.684350 -1.441622 7 6 0 -2.639176 -1.122463 -0.362226 8 1 0 -3.352718 -0.937107 -1.191747 9 1 0 -2.765234 -2.188694 -0.086911 10 6 0 -2.975869 -0.225796 0.838607 11 1 0 -4.046179 -0.309967 1.095777 12 1 0 -2.412268 -0.565037 1.728745 13 6 0 -2.612301 1.228837 0.513682 14 1 0 -2.903691 1.891957 1.347958 15 1 0 -3.194592 1.564928 -0.366262 16 6 0 -1.108478 1.383315 0.225976 17 1 0 -0.940163 2.311051 -0.357471 18 1 0 -0.557833 1.513982 1.180498 19 6 0 1.850938 1.352187 -0.630020 20 1 0 2.459152 1.616198 -1.511469 21 1 0 1.340664 2.274565 -0.312772 22 6 0 2.781735 0.798644 0.518184 23 1 0 2.949975 1.599319 1.256928 24 1 0 3.764682 0.565823 0.069771 25 6 0 2.277900 -0.470486 1.275796 26 1 0 1.482091 -0.161286 1.976733 27 1 0 3.109604 -0.868065 1.879192 28 6 0 1.693747 -1.636320 0.381706 29 1 0 2.357099 -2.513577 0.377795 30 1 0 0.722285 -1.966706 0.785198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866836 0.000000 3 C 2.472807 1.352065 0.000000 4 C 1.379528 2.405781 1.459113 0.000000 5 H 1.084030 3.803593 3.430756 2.158324 0.000000 6 H 2.596994 1.089810 2.132304 2.623436 3.362353 7 C 4.304249 1.495272 2.511020 3.816177 5.267499 8 H 4.981816 2.141490 3.132827 4.414517 5.850101 9 H 4.638508 2.141994 3.316676 4.453169 5.575468 10 C 4.983215 2.499437 2.840063 4.257794 6.032082 11 H 6.057034 3.453921 3.913566 5.347161 7.099239 12 H 4.852659 2.837944 3.037887 4.283274 5.934727 13 C 4.979258 2.857235 2.544905 3.905561 5.967038 14 H 5.813409 3.903564 3.461511 4.709002 6.807117 15 H 5.464278 3.166938 3.002262 4.335421 6.371540 16 C 3.776334 2.506910 1.505994 2.565678 4.705830 17 H 4.188042 3.244110 2.146024 2.829827 4.956834 18 H 3.913936 3.206829 2.137857 2.831172 4.850535 19 C 2.333821 3.821439 2.631324 1.501127 2.668225 20 H 2.758781 4.516368 3.438897 2.189750 2.672963 21 H 3.296731 4.112695 2.783329 2.175662 3.745285 22 C 2.554409 4.566346 3.507236 2.415921 2.824242 23 H 3.617123 5.302424 4.134160 3.266843 3.921438 24 H 2.811341 5.289986 4.337021 3.040792 2.651601 25 C 2.359327 4.125516 3.390160 2.649766 2.933115 26 H 3.024188 3.981882 3.217382 2.937851 3.811807 27 H 3.187866 5.129257 4.479174 3.698879 3.531464 28 C 1.490628 3.266150 3.019396 2.381055 2.202617 29 H 2.172592 4.133199 4.061814 3.344654 2.453228 30 H 2.195327 2.767909 2.825009 2.752595 3.094447 6 7 8 9 10 6 H 0.000000 7 C 2.191067 0.000000 8 H 2.655216 1.109776 0.000000 9 H 2.425867 1.108394 1.769822 0.000000 10 C 3.462241 1.536025 2.184105 2.180348 0.000000 11 H 4.330621 2.183021 2.471227 2.563043 1.103986 12 H 3.721377 2.175861 3.090656 2.461189 1.106831 13 C 3.941144 2.509292 2.854473 3.473272 1.534182 14 H 4.992553 3.475834 3.828228 4.327786 2.179340 15 H 4.167334 2.744189 2.639433 3.788411 2.169388 16 C 3.503763 2.994652 3.525750 3.949935 2.540021 17 H 4.141709 3.830885 4.131219 4.863310 3.465587 18 H 4.143918 3.696326 4.409849 4.493189 2.998435 19 C 4.122824 5.133880 5.712656 5.843102 5.286299 20 H 4.651056 5.900337 6.356054 6.618216 6.201230 21 H 4.647930 5.232721 5.754587 6.068780 5.119564 22 C 4.791420 5.818252 6.600622 6.329233 5.856804 23 H 5.679393 6.424046 7.221731 6.987027 6.214633 24 H 5.323562 6.636741 7.382927 7.088844 6.830285 25 C 4.293815 5.223583 6.165254 5.499309 5.277603 26 H 4.392169 4.835228 5.832370 5.138947 4.601402 27 H 5.207027 6.175528 7.155210 6.334298 6.207117 28 C 3.103415 4.426252 5.332116 4.517436 4.899352 29 H 3.751458 5.238855 6.127865 5.153620 5.821241 30 H 2.721793 3.650856 4.644786 3.601755 4.087782 11 12 13 14 15 11 H 0.000000 12 H 1.770699 0.000000 13 C 2.182375 2.175861 0.000000 14 H 2.493460 2.534425 1.104832 0.000000 15 H 2.525468 3.088338 1.107394 1.769215 0.000000 16 C 3.500549 2.784646 1.538870 2.177234 2.176144 17 H 4.316133 3.845942 2.173969 2.634306 2.374706 18 H 3.937325 2.839335 2.178713 2.382007 3.057378 19 C 6.365306 5.235880 4.609096 5.177861 5.056896 20 H 7.268231 6.243997 5.474570 6.083786 5.768791 21 H 6.138558 5.129876 4.171631 4.573725 4.590751 22 C 6.941401 5.504793 5.411165 5.848754 6.089821 23 H 7.253793 5.801783 5.623929 5.861683 6.355441 24 H 7.926490 6.495056 6.426706 6.918063 7.044135 25 C 6.328676 4.712937 5.232836 5.695193 6.065264 26 H 5.599996 3.923078 4.564757 4.883262 5.508249 27 H 7.220141 5.532226 6.245142 6.637744 7.120703 28 C 5.934295 4.452136 5.173837 5.875272 5.890951 29 H 6.809800 5.326231 6.222464 6.930069 6.928860 30 H 5.057617 3.560952 4.626519 5.324817 5.398168 16 17 18 19 20 16 C 0.000000 17 H 1.108799 0.000000 18 H 1.109683 1.773934 0.000000 19 C 3.080883 2.963772 3.017669 0.000000 20 H 3.975039 3.656484 4.044667 1.102986 0.000000 21 H 2.661366 2.281556 2.532317 1.100821 1.766731 22 C 3.944741 4.111772 3.478948 1.578343 2.211774 23 H 4.192917 4.271536 3.509678 2.197619 2.811621 24 H 4.943721 5.036261 4.562549 2.184146 2.303913 25 C 4.000781 4.556361 3.462452 2.671435 3.486538 26 H 3.487404 4.174718 2.757137 3.036743 4.035053 27 H 5.059056 5.613381 4.428590 3.579093 4.253379 28 C 4.122488 4.802666 3.953743 3.159031 3.840421 29 H 5.217187 5.889787 5.036109 4.026912 4.542552 30 H 3.858375 4.729548 3.729631 3.780443 4.596585 21 22 23 24 25 21 H 0.000000 22 C 2.223851 0.000000 23 H 2.347296 1.102328 0.000000 24 H 2.990318 1.105199 1.772344 0.000000 25 C 3.307153 1.561575 2.176265 2.176914 0.000000 26 H 3.345923 2.176673 2.402609 3.061930 1.104639 27 H 4.220187 2.176640 2.549642 2.399827 1.101766 28 C 3.987730 2.670467 3.579592 3.038998 1.581076 29 H 4.943312 3.342280 4.247386 3.399834 2.233137 30 H 4.424512 3.458293 4.231036 4.022651 2.213436 26 27 28 29 30 26 H 0.000000 27 H 1.777033 0.000000 28 C 2.182804 2.199393 0.000000 29 H 2.975822 2.351206 1.099833 0.000000 30 H 2.292728 2.846599 1.102587 1.771345 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7510732 0.6344549 0.5697175 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1036064042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000049 0.000338 -0.000078 Rot= 1.000000 -0.000064 0.000037 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.692284231735E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.56D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.15D-08 NDo= 93 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 0.000852520 -0.000086131 -0.000384574 2 6 -0.000344911 -0.000668507 0.000671679 3 6 0.000100091 -0.000926806 0.000460162 4 6 0.000012604 -0.000697071 -0.000017529 5 1 0.000062589 0.000062728 -0.000045591 6 1 -0.000046129 -0.000093374 0.000106431 7 6 -0.000895868 0.000647199 -0.000298652 8 1 0.000007283 0.000129014 -0.000057500 9 1 -0.000187224 0.000079778 -0.000054977 10 6 -0.000926020 0.000812096 -0.000408814 11 1 -0.000086919 0.000141500 -0.000096128 12 1 -0.000155709 0.000022676 -0.000015771 13 6 0.000463789 0.000546800 0.000053386 14 1 0.000068978 0.000047347 0.000011209 15 1 0.000089176 0.000105877 0.000004651 16 6 0.000644614 -0.000657239 0.000524205 17 1 0.000129469 -0.000058568 0.000073472 18 1 0.000036620 -0.000113999 0.000057259 19 6 -0.000666704 -0.000055439 -0.000234605 20 1 -0.000033227 -0.000026542 -0.000008459 21 1 -0.000091052 -0.000009558 -0.000086376 22 6 -0.000959887 0.000896284 0.000470737 23 1 -0.000229982 0.000061282 0.000048182 24 1 -0.000047538 0.000198189 0.000115892 25 6 0.000131079 0.000085052 -0.000133691 26 1 -0.000027435 -0.000087303 -0.000035418 27 1 0.000023970 0.000071230 0.000000463 28 6 0.001662014 -0.000346244 -0.000580759 29 1 0.000224237 0.000058024 -0.000069513 30 1 0.000189572 -0.000138296 -0.000069372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662014 RMS 0.000398665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007467330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36562 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627802 -0.950298 -0.941840 2 6 0 -1.243512 -0.887228 -0.832762 3 6 0 -0.517556 0.207275 -0.512531 4 6 0 0.895531 0.216731 -0.876592 5 1 0 2.487338 -1.051059 -1.594717 6 1 0 -0.820122 -1.691254 -1.434301 7 6 0 -2.644547 -1.118548 -0.363938 8 1 0 -3.353020 -0.927793 -1.196662 9 1 0 -2.778732 -2.184152 -0.090284 10 6 0 -2.981512 -0.220879 0.836065 11 1 0 -4.053286 -0.299866 1.088848 12 1 0 -2.423239 -0.563644 1.728211 13 6 0 -2.609529 1.232182 0.513926 14 1 0 -2.898927 1.895592 1.348710 15 1 0 -3.188433 1.572749 -0.366535 16 6 0 -1.104542 1.379297 0.229271 17 1 0 -0.930634 2.307301 -0.352173 18 1 0 -0.555042 1.505607 1.185103 19 6 0 1.846904 1.351838 -0.631498 20 1 0 2.456856 1.614231 -1.512256 21 1 0 1.333967 2.274291 -0.318930 22 6 0 2.775850 0.804013 0.520984 23 1 0 2.933683 1.605142 1.261560 24 1 0 3.762900 0.579654 0.077370 25 6 0 2.278729 -0.469991 1.274965 26 1 0 1.479459 -0.167294 1.974848 27 1 0 3.111803 -0.863098 1.879414 28 6 0 1.703812 -1.638364 0.378169 29 1 0 2.374017 -2.510438 0.372697 30 1 0 0.734805 -1.977063 0.780657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874077 0.000000 3 C 2.475245 1.351849 0.000000 4 C 1.379287 2.407520 1.459261 0.000000 5 H 1.084068 3.811385 3.432771 2.157972 0.000000 6 H 2.604585 1.089756 2.132046 2.625816 3.372665 7 C 4.314539 1.495394 2.510773 3.818107 5.277842 8 H 4.987387 2.141050 3.129900 4.411640 5.855205 9 H 4.654577 2.142472 3.318152 4.459006 5.592737 10 C 4.993873 2.499929 2.841321 4.261004 6.042037 11 H 6.068074 3.454332 3.914460 5.349824 7.109541 12 H 4.867197 2.838141 3.040867 4.290480 5.949218 13 C 4.983718 2.858578 2.545663 3.905141 5.969725 14 H 5.816957 3.904268 3.462017 4.708339 6.808698 15 H 5.467436 3.170421 3.003235 4.333325 6.372376 16 C 3.776799 2.506862 1.506140 2.564134 4.704802 17 H 4.183927 3.245593 2.146266 2.824956 4.950255 18 H 3.914098 3.204907 2.137530 2.831245 4.849744 19 C 2.333269 3.821596 2.629610 1.501216 2.666807 20 H 2.754907 4.517935 3.438910 2.189706 2.666740 21 H 3.297321 4.111280 2.781757 2.176411 3.743775 22 C 2.556457 4.565982 3.502966 2.415309 2.828555 23 H 3.618089 5.295947 4.124619 3.263961 3.925933 24 H 2.817479 5.295682 4.336929 3.043610 2.661233 25 C 2.359793 4.125867 3.387188 2.648400 2.935342 26 H 3.023602 3.976877 3.211764 2.935840 3.812959 27 H 3.188940 5.130814 4.476533 3.697765 3.534809 28 C 1.490516 3.273725 3.022285 2.380991 2.202526 29 H 2.172299 4.144207 4.065807 3.344263 2.452213 30 H 2.195151 2.775716 2.830561 2.754095 3.093744 6 7 8 9 10 6 H 0.000000 7 C 2.191391 0.000000 8 H 2.656110 1.109843 0.000000 9 H 2.426002 1.108334 1.769836 0.000000 10 C 3.462394 1.536022 2.183970 2.180294 0.000000 11 H 4.330773 2.182974 2.471481 2.562299 1.104010 12 H 3.720615 2.175773 3.090628 2.461574 1.106834 13 C 3.942594 2.509543 2.853837 3.473477 1.534123 14 H 4.993200 3.476049 3.828397 4.327755 2.179237 15 H 4.171659 2.745705 2.639869 3.789258 2.169369 16 C 3.503805 2.993784 3.523010 3.950088 2.540035 17 H 4.143870 3.830676 4.128795 4.863867 3.465502 18 H 4.141433 3.694828 4.407145 4.492854 2.998389 19 C 4.125279 5.132984 5.705728 5.847448 5.285904 20 H 4.655201 5.900087 6.349500 6.622772 6.201458 21 H 4.648624 5.228954 5.743832 6.069950 5.116957 22 C 4.793799 5.818938 6.596401 6.336889 5.856355 23 H 5.676702 6.416961 7.209802 6.986982 6.205234 24 H 5.333504 6.643344 7.384570 7.103498 6.834001 25 C 4.293539 5.229271 6.167262 5.511821 5.284394 26 H 4.385524 4.835518 5.830068 5.144383 4.604341 27 H 5.208319 6.183321 7.159635 6.350063 6.215264 28 C 3.107746 4.441752 5.343833 4.539883 4.916420 29 H 3.760163 5.259845 6.145454 5.183786 5.842814 30 H 2.721309 3.669764 4.660587 3.625792 4.110750 11 12 13 14 15 11 H 0.000000 12 H 1.770712 0.000000 13 C 2.182233 2.175818 0.000000 14 H 2.494015 2.533405 1.104866 0.000000 15 H 2.524439 3.088310 1.107396 1.769211 0.000000 16 C 3.500508 2.785822 1.538719 2.177045 2.176008 17 H 4.315648 3.846842 2.173637 2.633759 2.374328 18 H 3.937856 2.840234 2.178568 2.381734 3.057260 19 C 6.363958 5.241319 4.602837 5.171055 5.047140 20 H 7.267150 6.249728 5.469884 6.078545 5.760529 21 H 6.134380 5.134322 4.163028 4.565286 4.576738 22 C 6.941046 5.509847 5.402378 5.837788 6.078760 23 H 7.244075 5.798104 5.605823 5.840487 6.334986 24 H 7.930285 6.503901 6.420609 6.908541 7.035931 25 C 6.337034 4.724691 5.231791 5.692938 6.062769 26 H 5.604805 3.930518 4.562088 4.880350 5.504456 27 H 7.230542 5.545199 6.244069 6.634825 7.118329 28 C 5.953219 4.473274 5.182989 5.883536 5.899143 29 H 6.834451 5.351737 6.234010 6.940435 6.939721 30 H 5.082695 3.587319 4.642733 5.340801 5.413779 16 17 18 19 20 16 C 0.000000 17 H 1.108834 0.000000 18 H 1.109739 1.773979 0.000000 19 C 3.074526 2.950534 3.015465 0.000000 20 H 3.971356 3.647085 4.044635 1.103008 0.000000 21 H 2.654782 2.265085 2.534038 1.100783 1.766518 22 C 3.933636 4.093934 3.468159 1.578375 2.211849 23 H 4.174193 4.246187 3.490981 2.197481 2.814516 24 H 4.935027 5.019814 4.552920 2.183988 2.302826 25 C 3.994980 4.545430 3.455621 2.672103 3.484868 26 H 3.480811 4.164996 2.749816 3.039049 4.035967 27 H 5.052611 5.601134 4.420247 3.579189 4.250828 28 C 4.124960 4.800205 3.954506 3.159305 3.836685 29 H 5.220247 5.886999 5.036666 4.025349 4.535725 30 H 3.866830 4.734212 3.735809 3.783190 4.595683 21 22 23 24 25 21 H 0.000000 22 C 2.224006 0.000000 23 H 2.346231 1.102349 0.000000 24 H 2.988070 1.105169 1.772437 0.000000 25 C 3.311217 1.561634 2.176080 2.176868 0.000000 26 H 3.353196 2.176646 2.401058 3.061447 1.104669 27 H 4.223343 2.176569 2.550624 2.398505 1.101773 28 C 3.991441 2.671117 3.579566 3.041370 1.581097 29 H 4.945067 3.342012 4.247506 3.400719 2.233068 30 H 4.431941 3.459433 4.230665 4.025019 2.213438 26 27 28 29 30 26 H 0.000000 27 H 1.777019 0.000000 28 C 2.182604 2.199367 0.000000 29 H 2.976146 2.351224 1.099872 0.000000 30 H 2.292567 2.845752 1.102582 1.771422 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512694 0.6340353 0.5691700 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0590075447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000047 0.000333 -0.000081 Rot= 1.000000 -0.000063 0.000037 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.690110685616E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.56D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.52D-09 NDo= 93 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 0.000782709 -0.000080063 -0.000360851 2 6 -0.000322637 -0.000613838 0.000630099 3 6 0.000095056 -0.000860075 0.000445171 4 6 0.000008882 -0.000649987 -0.000011574 5 1 0.000055596 0.000057982 -0.000043764 6 1 -0.000043995 -0.000084947 0.000097534 7 6 -0.000817529 0.000593994 -0.000266739 8 1 0.000008646 0.000114579 -0.000052789 9 1 -0.000169802 0.000074619 -0.000047942 10 6 -0.000882766 0.000774261 -0.000399522 11 1 -0.000081588 0.000134357 -0.000094697 12 1 -0.000150599 0.000024674 -0.000015225 13 6 0.000428634 0.000511834 0.000024014 14 1 0.000060880 0.000045597 0.000006186 15 1 0.000087289 0.000097045 0.000000019 16 6 0.000603635 -0.000626131 0.000531392 17 1 0.000124418 -0.000055426 0.000076994 18 1 0.000030435 -0.000111882 0.000058130 19 6 -0.000617928 -0.000059039 -0.000228256 20 1 -0.000030410 -0.000026488 -0.000008491 21 1 -0.000083926 -0.000009641 -0.000082456 22 6 -0.000902845 0.000832250 0.000433015 23 1 -0.000216729 0.000053999 0.000042629 24 1 -0.000047733 0.000186277 0.000109240 25 6 0.000131457 0.000077808 -0.000132207 26 1 -0.000023206 -0.000082498 -0.000033948 27 1 0.000022766 0.000066688 -0.000000809 28 6 0.001561439 -0.000314876 -0.000544787 29 1 0.000209283 0.000057193 -0.000065755 30 1 0.000180569 -0.000128266 -0.000064611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561439 RMS 0.000373505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.007955026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.54101 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632805 -0.950854 -0.944206 2 6 0 -1.245481 -0.891106 -0.828722 3 6 0 -0.516938 0.201748 -0.509610 4 6 0 0.895508 0.212601 -0.876668 5 1 0 2.491923 -1.046710 -1.598432 6 1 0 -0.823196 -1.697952 -1.427160 7 6 0 -2.649775 -1.114723 -0.365563 8 1 0 -3.353191 -0.918976 -1.201497 9 1 0 -2.791794 -2.179626 -0.093361 10 6 0 -2.987250 -0.215881 0.833413 11 1 0 -4.060501 -0.289640 1.081580 12 1 0 -2.434531 -0.562023 1.727713 13 6 0 -2.606801 1.235527 0.513995 14 1 0 -2.894471 1.899327 1.349110 15 1 0 -3.182015 1.580425 -0.367201 16 6 0 -1.100605 1.375206 0.232833 17 1 0 -0.920838 2.303597 -0.346275 18 1 0 -0.552503 1.496826 1.190140 19 6 0 1.842913 1.351445 -0.633031 20 1 0 2.454618 1.612149 -1.513100 21 1 0 1.327369 2.273995 -0.325190 22 6 0 2.769946 0.809327 0.523725 23 1 0 2.917321 1.610821 1.266092 24 1 0 3.761020 0.593499 0.084954 25 6 0 2.279620 -0.469509 1.274089 26 1 0 1.476982 -0.173338 1.972957 27 1 0 3.114067 -0.858150 1.879546 28 6 0 1.713891 -1.640341 0.374632 29 1 0 2.390916 -2.507171 0.367554 30 1 0 0.747443 -1.987344 0.776185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881221 0.000000 3 C 2.477652 1.351642 0.000000 4 C 1.379055 2.409212 1.459402 0.000000 5 H 1.084105 3.819012 3.434738 2.157625 0.000000 6 H 2.612152 1.089704 2.131796 2.628155 3.382819 7 C 4.324601 1.495515 2.510546 3.819955 5.287878 8 H 4.992732 2.140603 3.127149 4.408790 5.859969 9 H 4.670213 2.142924 3.319514 4.464585 5.609492 10 C 5.004501 2.500477 2.842634 4.264246 6.051900 11 H 6.079042 3.454758 3.915379 5.352477 7.119683 12 H 4.881963 2.838573 3.044031 4.297907 5.963901 13 C 4.988073 2.859834 2.546369 3.904676 5.972265 14 H 5.820572 3.904950 3.462554 4.707768 6.810314 15 H 5.470173 3.173583 3.003941 4.330900 6.372702 16 C 3.777235 2.506802 1.506285 2.562638 4.703772 17 H 4.179721 3.247195 2.146528 2.820053 4.943622 18 H 3.914351 3.202849 2.137205 2.831549 4.849149 19 C 2.332714 3.821715 2.627914 1.501300 2.665402 20 H 2.751000 4.519446 3.438949 2.189659 2.660490 21 H 3.297897 4.109862 2.780232 2.177149 3.742247 22 C 2.558544 4.565549 3.498649 2.414684 2.832971 23 H 3.619057 5.289310 4.114941 3.261007 3.930513 24 H 2.823737 5.301311 4.336807 3.046466 2.671082 25 C 2.360275 4.126244 3.384214 2.647035 2.937620 26 H 3.023020 3.971951 3.206173 2.933841 3.814145 27 H 3.190033 5.132393 4.473885 3.696651 3.538213 28 C 1.490403 3.281355 3.025190 2.380944 2.202433 29 H 2.171997 4.155252 4.069800 3.343874 2.451173 30 H 2.194977 2.783741 2.836204 2.755650 3.093026 6 7 8 9 10 6 H 0.000000 7 C 2.191698 0.000000 8 H 2.656804 1.109909 0.000000 9 H 2.426192 1.108278 1.769850 0.000000 10 C 3.462638 1.536018 2.183830 2.180232 0.000000 11 H 4.330966 2.182918 2.471597 2.561670 1.104036 12 H 3.720210 2.175686 3.090570 2.461826 1.106836 13 C 3.943937 2.509810 2.853401 3.473669 1.534065 14 H 4.993824 3.476274 3.828688 4.327716 2.179141 15 H 4.175559 2.747199 2.640521 3.790150 2.169359 16 C 3.503832 2.992951 3.520613 3.950108 2.540017 17 H 4.146112 3.830732 4.127072 4.864538 3.465471 18 H 4.138858 3.693095 4.404530 4.492004 2.998102 19 C 4.127663 5.132034 5.698900 5.851514 5.285588 20 H 4.659208 5.899789 6.343055 6.627070 6.201754 21 H 4.649262 5.225201 5.733291 6.070914 5.114468 22 C 4.796152 5.819466 6.592134 6.344098 5.855960 23 H 5.673893 6.409637 7.197791 6.986387 6.195807 24 H 5.343432 6.649758 7.386104 7.117681 6.837721 25 C 4.293400 5.234854 6.169206 5.523917 5.291356 26 H 4.379048 4.835804 5.827839 5.149496 4.607574 27 H 5.209761 6.190979 7.163934 6.365363 6.223582 28 C 3.112328 4.457100 5.355359 4.561912 4.933588 29 H 3.769131 5.280619 6.162715 5.213464 5.864445 30 H 2.721284 3.688652 4.676307 3.649560 4.133920 11 12 13 14 15 11 H 0.000000 12 H 1.770723 0.000000 13 C 2.182094 2.175770 0.000000 14 H 2.494549 2.532416 1.104899 0.000000 15 H 2.523460 3.088281 1.107399 1.769210 0.000000 16 C 3.500439 2.786913 1.538567 2.176863 2.175872 17 H 4.315221 3.847658 2.173317 2.633057 2.374097 18 H 3.938185 2.840752 2.178437 2.381615 3.057226 19 C 6.362653 5.246999 4.596636 5.164481 5.037161 20 H 7.266082 6.255692 5.465247 6.073506 5.752019 21 H 6.130284 5.138999 4.154557 4.557147 4.562603 22 C 6.940745 5.515140 5.393621 5.827090 6.067469 23 H 7.234349 5.794538 5.587703 5.819541 6.314307 24 H 7.934065 6.512967 6.414469 6.899191 7.027389 25 C 6.345593 4.736829 5.230870 5.691066 6.060158 26 H 5.609973 3.938420 4.559688 4.877984 5.500752 27 H 7.241159 5.558568 6.243120 6.632313 7.115839 28 C 5.972250 4.494775 5.192150 5.892016 5.907075 29 H 6.859159 5.377599 6.245511 6.950971 6.950242 30 H 5.108013 3.614126 4.659034 5.357051 5.429268 16 17 18 19 20 16 C 0.000000 17 H 1.108870 0.000000 18 H 1.109795 1.774013 0.000000 19 C 3.068319 2.937200 3.013819 0.000000 20 H 3.967876 3.637759 4.045193 1.103029 0.000000 21 H 2.648447 2.248502 2.536560 1.100749 1.766313 22 C 3.922500 4.075737 3.457663 1.578407 2.211925 23 H 4.155343 4.220324 3.472527 2.197338 2.817446 24 H 4.926290 5.003018 4.543558 2.183831 2.301762 25 C 3.989124 4.534163 3.448832 2.672769 3.483152 26 H 3.474187 4.154947 2.742455 3.041388 4.036871 27 H 5.046088 5.588505 4.411908 3.579272 4.248211 28 C 4.127350 4.797515 3.955175 3.159559 3.832871 29 H 5.223191 5.883941 5.037098 4.023730 4.528766 30 H 3.875211 4.738698 3.741746 3.785955 4.594739 21 22 23 24 25 21 H 0.000000 22 C 2.224171 0.000000 23 H 2.345192 1.102370 0.000000 24 H 2.985789 1.105138 1.772529 0.000000 25 C 3.315312 1.561694 2.175891 2.176827 0.000000 26 H 3.360551 2.176616 2.399471 3.060951 1.104699 27 H 4.226521 2.176500 2.551638 2.397164 1.101781 28 C 3.995144 2.671770 3.579525 3.043795 1.581113 29 H 4.946774 3.341738 4.247627 3.401647 2.232993 30 H 4.439409 3.460581 4.230268 4.027430 2.213435 26 27 28 29 30 26 H 0.000000 27 H 1.777003 0.000000 28 C 2.182399 2.199337 0.000000 29 H 2.976469 2.351241 1.099913 0.000000 30 H 2.292402 2.844888 1.102577 1.771497 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7515214 0.6336155 0.5686195 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0150426035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000046 0.000327 -0.000084 Rot= 1.000000 -0.000062 0.000038 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688076377126E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.63D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.48D-09 NDo= 93 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 0.000714962 -0.000074156 -0.000337055 2 6 -0.000300740 -0.000560672 0.000588207 3 6 0.000089944 -0.000794873 0.000429135 4 6 0.000005464 -0.000603424 -0.000006351 5 1 0.000048980 0.000053294 -0.000041771 6 1 -0.000041779 -0.000076797 0.000088747 7 6 -0.000742620 0.000541507 -0.000235829 8 1 0.000009600 0.000100680 -0.000048221 9 1 -0.000153072 0.000069311 -0.000041101 10 6 -0.000838955 0.000736076 -0.000389508 11 1 -0.000076141 0.000127199 -0.000093001 12 1 -0.000145241 0.000026522 -0.000014809 13 6 0.000394725 0.000477504 -0.000004403 14 1 0.000053101 0.000043937 0.000001278 15 1 0.000085379 0.000088305 -0.000004370 16 6 0.000563695 -0.000595506 0.000537323 17 1 0.000119384 -0.000052551 0.000080444 18 1 0.000024320 -0.000109770 0.000058638 19 6 -0.000570738 -0.000061216 -0.000220632 20 1 -0.000027821 -0.000026053 -0.000008420 21 1 -0.000077153 -0.000009712 -0.000078221 22 6 -0.000844864 0.000769774 0.000395557 23 1 -0.000203249 0.000047022 0.000037208 24 1 -0.000047715 0.000174410 0.000102425 25 6 0.000132613 0.000071050 -0.000130426 26 1 -0.000018937 -0.000077606 -0.000032278 27 1 0.000021783 0.000062148 -0.000002181 28 6 0.001459722 -0.000284251 -0.000508624 29 1 0.000194183 0.000056004 -0.000061895 30 1 0.000171171 -0.000118156 -0.000059868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459722 RMS 0.000348727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.008506290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.71639 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637692 -0.951407 -0.946575 2 6 0 -1.247440 -0.894894 -0.824691 3 6 0 -0.516313 0.196281 -0.506597 4 6 0 0.895462 0.208503 -0.876715 5 1 0 2.496286 -1.042438 -1.602237 6 1 0 -0.826321 -1.704429 -1.420225 7 6 0 -2.654858 -1.111000 -0.367092 8 1 0 -3.353245 -0.910694 -1.206245 9 1 0 -2.804396 -2.175132 -0.096115 10 6 0 -2.993089 -0.210797 0.830642 11 1 0 -4.067825 -0.279285 1.073958 12 1 0 -2.446155 -0.560160 1.727248 13 6 0 -2.604119 1.238872 0.513871 14 1 0 -2.890346 1.903179 1.349120 15 1 0 -3.175313 1.587937 -0.368301 16 6 0 -1.096665 1.371034 0.236687 17 1 0 -0.910746 2.299941 -0.339715 18 1 0 -0.550241 1.487591 1.195646 19 6 0 1.838963 1.351014 -0.634615 20 1 0 2.452430 1.609970 -1.514001 21 1 0 1.320865 2.273674 -0.331532 22 6 0 2.764034 0.814584 0.526397 23 1 0 2.900919 1.616349 1.270509 24 1 0 3.759043 0.607346 0.092498 25 6 0 2.280585 -0.469041 1.273165 26 1 0 1.474691 -0.179409 1.971073 27 1 0 3.116417 -0.853231 1.879566 28 6 0 1.723966 -1.642246 0.371099 29 1 0 2.407760 -2.503785 0.362374 30 1 0 0.760177 -1.997519 0.771794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.888258 0.000000 3 C 2.480021 1.351442 0.000000 4 C 1.378832 2.410855 1.459536 0.000000 5 H 1.084142 3.826465 3.436656 2.157284 0.000000 6 H 2.619684 1.089655 2.131554 2.630446 3.392798 7 C 4.334426 1.495634 2.510342 3.821724 5.297600 8 H 4.997853 2.140151 3.124593 4.405984 5.864399 9 H 4.685396 2.143349 3.320756 4.469900 5.625712 10 C 5.015091 2.501081 2.844001 4.267518 6.061664 11 H 6.089929 3.455201 3.916320 5.355118 7.129655 12 H 4.896959 2.839253 3.047385 4.305563 5.978778 13 C 4.992313 2.860994 2.547015 3.904159 5.974648 14 H 5.824260 3.905612 3.463123 4.707293 6.811973 15 H 5.472448 3.176387 3.004349 4.328109 6.372481 16 C 3.777638 2.506729 1.506428 2.561194 4.702743 17 H 4.175414 3.248928 2.146814 2.815114 4.936935 18 H 3.914700 3.200638 2.136882 2.832103 4.848765 19 C 2.332161 3.821795 2.626237 1.501379 2.664016 20 H 2.747075 4.520899 3.439013 2.189610 2.654238 21 H 3.298455 4.108433 2.778747 2.177872 3.740710 22 C 2.560667 4.565050 3.494288 2.414046 2.837482 23 H 3.620024 5.282527 4.105139 3.257984 3.935168 24 H 2.830109 5.306867 4.336653 3.049352 2.681132 25 C 2.360770 4.126659 3.381248 2.645678 2.939940 26 H 3.022453 3.967142 3.200639 2.931873 3.815367 27 H 3.191134 5.134003 4.471238 3.695538 3.541653 28 C 1.490291 3.289028 3.028099 2.380910 2.202340 29 H 2.171688 4.166311 4.073778 3.343485 2.450115 30 H 2.194807 2.791966 2.841913 2.757248 3.092293 6 7 8 9 10 6 H 0.000000 7 C 2.191984 0.000000 8 H 2.657282 1.109975 0.000000 9 H 2.426440 1.108227 1.769866 0.000000 10 C 3.462979 1.536012 2.183684 2.180159 0.000000 11 H 4.331205 2.182855 2.471564 2.561164 1.104062 12 H 3.720188 2.175601 3.090480 2.461935 1.106839 13 C 3.945164 2.510093 2.853177 3.473847 1.534008 14 H 4.994427 3.476508 3.829104 4.327668 2.179052 15 H 4.178993 2.748661 2.641394 3.791089 2.169358 16 C 3.503843 2.992157 3.518591 3.949987 2.539960 17 H 4.148446 3.831082 4.126117 4.865339 3.465500 18 H 4.136181 3.691102 4.402008 4.490591 2.997541 19 C 4.129970 5.131033 5.692197 5.855295 5.285353 20 H 4.663072 5.899446 6.336743 6.631110 6.202114 21 H 4.649835 5.221461 5.722991 6.071662 5.112088 22 C 4.798480 5.819844 6.587847 6.350853 5.855632 23 H 5.670973 6.402095 7.185737 6.985242 6.186377 24 H 5.353335 6.655979 7.387545 7.131374 6.841454 25 C 4.293413 5.240338 6.171107 5.535586 5.298504 26 H 4.372784 4.836119 5.825726 5.154295 4.611141 27 H 5.211366 6.198510 7.168127 6.380185 6.232096 28 C 3.117158 4.472276 5.366680 4.583484 4.950842 29 H 3.778347 5.301139 6.179618 5.242595 5.886106 30 H 2.721732 3.707484 4.691915 3.673009 4.157264 11 12 13 14 15 11 H 0.000000 12 H 1.770732 0.000000 13 C 2.181956 2.175718 0.000000 14 H 2.495059 2.531466 1.104930 0.000000 15 H 2.522540 3.088254 1.107401 1.769214 0.000000 16 C 3.500338 2.787903 1.538413 2.176689 2.175738 17 H 4.314861 3.848375 2.173013 2.632185 2.374032 18 H 3.938281 2.840840 2.178323 2.381671 3.057287 19 C 6.361387 5.252925 4.590487 5.158144 5.026929 20 H 7.265022 6.261892 5.460647 6.068664 5.743222 21 H 6.126254 5.143893 4.146206 4.549303 4.548319 22 C 6.940509 5.520691 5.384909 5.816693 6.055939 23 H 7.224642 5.791113 5.569599 5.798896 6.293417 24 H 7.937836 6.522266 6.408293 6.890040 7.018489 25 C 6.354369 4.749375 5.230088 5.689615 6.057424 26 H 5.615539 3.946828 4.557592 4.876222 5.497156 27 H 7.252017 5.572369 6.242319 6.630261 7.113232 28 C 5.991371 4.516632 5.201303 5.900715 5.914705 29 H 6.883892 5.403800 6.256946 6.961676 6.960372 30 H 5.133541 3.641354 4.675387 5.373553 5.444575 16 17 18 19 20 16 C 0.000000 17 H 1.108906 0.000000 18 H 1.109850 1.774037 0.000000 19 C 3.062267 2.923752 3.012774 0.000000 20 H 3.964603 3.628493 4.046380 1.103050 0.000000 21 H 2.642364 2.231781 2.539929 1.100721 1.766118 22 C 3.911338 4.057147 3.447499 1.578437 2.212003 23 H 4.136380 4.193913 3.454372 2.197192 2.820404 24 H 4.917511 4.985842 4.534501 2.183677 2.300725 25 C 3.983212 4.522525 3.442091 2.673435 3.481395 26 H 3.467541 4.144542 2.735055 3.043765 4.037771 27 H 5.039491 5.575459 4.403587 3.579343 4.245531 28 C 4.129635 4.794560 3.955727 3.159793 3.828991 29 H 5.225995 5.880578 5.037380 4.022064 4.521699 30 H 3.883472 4.742952 3.747378 3.788726 4.593752 21 22 23 24 25 21 H 0.000000 22 C 2.224347 0.000000 23 H 2.344180 1.102392 0.000000 24 H 2.983482 1.105106 1.772618 0.000000 25 C 3.319428 1.561755 2.175700 2.176791 0.000000 26 H 3.367978 2.176584 2.397846 3.060440 1.104730 27 H 4.229716 2.176430 2.552688 2.395801 1.101789 28 C 3.998826 2.672428 3.579469 3.046280 1.581125 29 H 4.948431 3.341468 4.247755 3.402636 2.232913 30 H 4.446886 3.461732 4.229839 4.029884 2.213427 26 27 28 29 30 26 H 0.000000 27 H 1.776985 0.000000 28 C 2.182188 2.199303 0.000000 29 H 2.976786 2.351254 1.099955 0.000000 30 H 2.292232 2.844015 1.102572 1.771570 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7518343 0.6331952 0.5680661 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9717776592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000044 0.000321 -0.000087 Rot= 1.000000 -0.000061 0.000039 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.686178955913E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=9.11D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.45D-09 NDo= 93 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 0.000649410 -0.000068401 -0.000313244 2 6 -0.000279254 -0.000509136 0.000546188 3 6 0.000084765 -0.000731336 0.000412193 4 6 0.000002339 -0.000557502 -0.000001745 5 1 0.000042747 0.000048686 -0.000039625 6 1 -0.000039490 -0.000068947 0.000080105 7 6 -0.000671257 0.000490002 -0.000206070 8 1 0.000010176 0.000087367 -0.000043809 9 1 -0.000137073 0.000063899 -0.000034492 10 6 -0.000794757 0.000697603 -0.000378828 11 1 -0.000070593 0.000120033 -0.000091057 12 1 -0.000139666 0.000028209 -0.000014531 13 6 0.000362133 0.000443874 -0.000031657 14 1 0.000045685 0.000042344 -0.000003490 15 1 0.000083450 0.000079682 -0.000008451 16 6 0.000524727 -0.000565346 0.000541812 17 1 0.000114322 -0.000049994 0.000083788 18 1 0.000018265 -0.000107622 0.000058713 19 6 -0.000525220 -0.000062041 -0.000211804 20 1 -0.000025462 -0.000025262 -0.000008262 21 1 -0.000070736 -0.000009760 -0.000073690 22 6 -0.000786065 0.000708944 0.000358442 23 1 -0.000189566 0.000040378 0.000031942 24 1 -0.000047466 0.000162598 0.000095457 25 6 0.000134473 0.000064829 -0.000128332 26 1 -0.000014668 -0.000072631 -0.000030428 27 1 0.000021006 0.000057636 -0.000003624 28 6 0.001357336 -0.000254527 -0.000472393 29 1 0.000179027 0.000054454 -0.000057955 30 1 0.000161412 -0.000108033 -0.000055151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357336 RMS 0.000324402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.009134090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.89178 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642456 -0.951957 -0.948943 2 6 0 -1.249390 -0.898587 -0.820678 3 6 0 -0.515679 0.190879 -0.503488 4 6 0 0.895390 0.204443 -0.876733 5 1 0 2.500421 -1.038253 -1.606125 6 1 0 -0.829494 -1.710667 -1.413521 7 6 0 -2.659791 -1.107390 -0.368521 8 1 0 -3.353193 -0.902987 -1.210900 9 1 0 -2.816515 -2.170687 -0.098515 10 6 0 -2.999030 -0.205625 0.827745 11 1 0 -4.075261 -0.268794 1.065962 12 1 0 -2.458124 -0.558035 1.726813 13 6 0 -2.601484 1.242216 0.513534 14 1 0 -2.886578 1.907166 1.348698 15 1 0 -3.168302 1.595266 -0.369877 16 6 0 -1.092720 1.366770 0.240860 17 1 0 -0.900325 2.296331 -0.332423 18 1 0 -0.548284 1.477853 1.201660 19 6 0 1.835055 1.350549 -0.636248 20 1 0 2.450279 1.607715 -1.514956 21 1 0 1.314449 2.273325 -0.337935 22 6 0 2.758128 0.819781 0.528987 23 1 0 2.884509 1.621721 1.274799 24 1 0 3.756975 0.621183 0.099975 25 6 0 2.281639 -0.468583 1.272189 26 1 0 1.472619 -0.185498 1.969214 27 1 0 3.118878 -0.848349 1.879450 28 6 0 1.734020 -1.644073 0.367579 29 1 0 2.424508 -2.500291 0.357166 30 1 0 0.772978 -2.007555 0.767497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895181 0.000000 3 C 2.482348 1.351250 0.000000 4 C 1.378616 2.412447 1.459662 0.000000 5 H 1.084177 3.833734 3.438522 2.156950 0.000000 6 H 2.627168 1.089610 2.131318 2.632683 3.402583 7 C 4.344004 1.495752 2.510166 3.823415 5.306998 8 H 5.002752 2.139692 3.122253 4.403241 5.868501 9 H 4.700101 2.143745 3.321873 4.474943 5.641374 10 C 5.025636 2.501746 2.845422 4.270821 6.071322 11 H 6.100725 3.455662 3.917282 5.357742 7.139448 12 H 4.912189 2.840198 3.050935 4.313454 5.993851 13 C 4.996425 2.862048 2.547592 3.903581 5.976866 14 H 5.828026 3.906254 3.463725 4.706919 6.813680 15 H 5.474217 3.178796 3.004424 4.324915 6.371668 16 C 3.778004 2.506641 1.506569 2.559804 4.701718 17 H 4.170996 3.250806 2.147125 2.810136 4.930197 18 H 3.915151 3.198260 2.136561 2.832929 4.848613 19 C 2.331611 3.821836 2.624578 1.501453 2.662659 20 H 2.743150 4.522292 3.439099 2.189561 2.648013 21 H 3.298995 4.106986 2.777294 2.178574 3.739170 22 C 2.562822 4.564491 3.489890 2.413395 2.842078 23 H 3.620987 5.275614 4.095229 3.254898 3.939887 24 H 2.836581 5.312344 4.336462 3.052261 2.691363 25 C 2.361277 4.127125 3.378299 2.644336 2.942292 26 H 3.021911 3.962490 3.195191 2.929959 3.816624 27 H 3.192235 5.135658 4.468601 3.694430 3.545108 28 C 1.490180 3.296731 3.030998 2.380887 2.202247 29 H 2.171374 4.177356 4.077723 3.343097 2.449046 30 H 2.194639 2.800372 2.847657 2.758879 3.091551 6 7 8 9 10 6 H 0.000000 7 C 2.192249 0.000000 8 H 2.657529 1.110041 0.000000 9 H 2.426749 1.108182 1.769884 0.000000 10 C 3.463425 1.536006 2.183533 2.180078 0.000000 11 H 4.331494 2.182783 2.471373 2.560791 1.104089 12 H 3.720577 2.175519 3.090356 2.461892 1.106841 13 C 3.946266 2.510393 2.853180 3.474011 1.533954 14 H 4.995014 3.476754 3.829651 4.327611 2.178972 15 H 4.181915 2.750079 2.642494 3.792070 2.169368 16 C 3.503839 2.991409 3.516980 3.949715 2.539858 17 H 4.150883 3.831754 4.126005 4.866287 3.465593 18 H 4.133390 3.688822 4.399587 4.488560 2.996676 19 C 4.132193 5.129988 5.685646 5.858785 5.285199 20 H 4.666783 5.899061 6.330590 6.634889 6.202533 21 H 4.650331 5.217734 5.712960 6.072185 5.109805 22 C 4.800785 5.820081 6.583569 6.357146 5.855389 23 H 5.667954 6.394358 7.173687 6.983554 6.176980 24 H 5.363199 6.662007 7.388910 7.144558 6.845208 25 C 4.293595 5.245735 6.172987 5.546816 5.305859 26 H 4.366780 4.836497 5.823777 5.158793 4.615084 27 H 5.213147 6.205924 7.172235 6.394515 6.240832 28 C 3.122236 4.487253 5.377782 4.604556 4.968163 29 H 3.787792 5.321362 6.196132 5.271111 5.907767 30 H 2.722664 3.726222 4.707378 3.696085 4.180744 11 12 13 14 15 11 H 0.000000 12 H 1.770740 0.000000 13 C 2.181822 2.175662 0.000000 14 H 2.495537 2.530565 1.104959 0.000000 15 H 2.521691 3.088231 1.107403 1.769223 0.000000 16 C 3.500203 2.788774 1.538257 2.176525 2.175604 17 H 4.314576 3.848974 2.172727 2.631125 2.374156 18 H 3.938116 2.840443 2.178227 2.381922 3.057452 19 C 6.360159 5.259100 4.584388 5.152053 5.016415 20 H 7.263959 6.268330 5.456068 6.064011 5.734093 21 H 6.122277 5.148989 4.137960 4.541743 4.533855 22 C 6.940356 5.526522 5.376256 5.806638 6.044163 23 H 7.214989 5.787865 5.551547 5.778615 6.272335 24 H 7.941607 6.531816 6.402087 6.881123 7.009213 25 C 6.363382 4.762356 5.229463 5.688630 6.054561 26 H 5.621546 3.955791 4.555841 4.875129 5.493689 27 H 7.263146 5.586639 6.241693 6.628730 7.110511 28 C 6.010564 4.538840 5.210428 5.909637 5.921986 29 H 6.908617 5.430322 6.268287 6.972550 6.970058 30 H 5.159244 3.668980 4.691748 5.390286 5.459636 16 17 18 19 20 16 C 0.000000 17 H 1.108942 0.000000 18 H 1.109904 1.774050 0.000000 19 C 3.056378 2.910175 3.012377 0.000000 20 H 3.961538 3.619272 4.048240 1.103070 0.000000 21 H 2.636533 2.214901 2.544190 1.100698 1.765935 22 C 3.900159 4.038132 3.437718 1.578465 2.212083 23 H 4.117327 4.166922 3.436585 2.197041 2.823382 24 H 4.908695 4.968253 4.525798 2.183524 2.299718 25 C 3.977242 4.510480 3.435411 2.674100 3.479602 26 H 3.460882 4.133748 2.727622 3.046184 4.038672 27 H 5.032821 5.561960 4.395303 3.579398 4.242790 28 C 4.131790 4.791300 3.956137 3.160006 3.825060 29 H 5.228631 5.876873 5.037489 4.020361 4.514556 30 H 3.891560 4.746915 3.752639 3.791487 4.592723 21 22 23 24 25 21 H 0.000000 22 C 2.224535 0.000000 23 H 2.343201 1.102414 0.000000 24 H 2.981153 1.105074 1.772705 0.000000 25 C 3.323555 1.561817 2.175507 2.176762 0.000000 26 H 3.375465 2.176551 2.396182 3.059914 1.104761 27 H 4.232920 2.176361 2.553777 2.394415 1.101797 28 C 4.002474 2.673092 3.579397 3.048827 1.581133 29 H 4.950032 3.341213 4.247898 3.403707 2.232827 30 H 4.454335 3.462879 4.229369 4.032380 2.213415 26 27 28 29 30 26 H 0.000000 27 H 1.776964 0.000000 28 C 2.181973 2.199265 0.000000 29 H 2.977090 2.351258 1.099997 0.000000 30 H 2.292055 2.843141 1.102568 1.771642 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522139 0.6327743 0.5675096 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9292782912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000042 0.000314 -0.000089 Rot= 1.000000 -0.000061 0.000040 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684415652128E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.69D-08 Max=6.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-09 NDo= 93 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 0.000586210 -0.000062781 -0.000289471 2 6 -0.000258221 -0.000459372 0.000504257 3 6 0.000079523 -0.000669619 0.000394488 4 6 -0.000000526 -0.000512337 0.000002349 5 1 0.000036908 0.000044184 -0.000037349 6 1 -0.000037136 -0.000061416 0.000071654 7 6 -0.000603555 0.000439760 -0.000177623 8 1 0.000010411 0.000074692 -0.000039569 9 1 -0.000121850 0.000058430 -0.000028154 10 6 -0.000750365 0.000658914 -0.000367549 11 1 -0.000064961 0.000112874 -0.000088884 12 1 -0.000133908 0.000029720 -0.000014404 13 6 0.000330924 0.000411006 -0.000057501 14 1 0.000038683 0.000040789 -0.000008095 15 1 0.000081503 0.000071207 -0.000012150 16 6 0.000486666 -0.000535616 0.000544651 17 1 0.000109182 -0.000047816 0.000086984 18 1 0.000012261 -0.000105400 0.000058287 19 6 -0.000481464 -0.000061608 -0.000201835 20 1 -0.000023343 -0.000024138 -0.000008032 21 1 -0.000064682 -0.000009772 -0.000068914 22 6 -0.000726576 0.000649842 0.000321762 23 1 -0.000175712 0.000034104 0.000026858 24 1 -0.000046955 0.000150852 0.000088348 25 6 0.000136950 0.000059188 -0.000125913 26 1 -0.000010442 -0.000067580 -0.000028421 27 1 0.000020419 0.000053176 -0.000005108 28 6 0.001254810 -0.000225862 -0.000436232 29 1 0.000163910 0.000052546 -0.000053960 30 1 0.000151335 -0.000097966 -0.000050473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254810 RMS 0.000300604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.009855359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06716 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647086 -0.952504 -0.951305 2 6 0 -1.251330 -0.902176 -0.816691 3 6 0 -0.515039 0.185545 -0.500280 4 6 0 0.895292 0.200429 -0.876720 5 1 0 2.504319 -1.034166 -1.610090 6 1 0 -0.832715 -1.716648 -1.407078 7 6 0 -2.664571 -1.103909 -0.369840 8 1 0 -3.353052 -0.895901 -1.215454 9 1 0 -2.828123 -2.166312 -0.100529 10 6 0 -3.005079 -0.200361 0.824710 11 1 0 -4.082812 -0.258164 1.057570 12 1 0 -2.470452 -0.555633 1.726407 13 6 0 -2.598898 1.245560 0.512964 14 1 0 -2.883195 1.911307 1.347800 15 1 0 -3.160956 1.602389 -0.371973 16 6 0 -1.088768 1.362403 0.245380 17 1 0 -0.889545 2.292769 -0.324327 18 1 0 -0.546664 1.467559 1.208224 19 6 0 1.831188 1.350056 -0.637924 20 1 0 2.448154 1.605405 -1.515965 21 1 0 1.308114 2.272945 -0.344371 22 6 0 2.752246 0.824911 0.531481 23 1 0 2.868139 1.626930 1.278944 24 1 0 3.754822 0.634993 0.107350 25 6 0 2.282799 -0.468135 1.271157 26 1 0 1.470804 -0.191590 1.967397 27 1 0 3.121480 -0.843512 1.879174 28 6 0 1.744028 -1.645814 0.364078 29 1 0 2.441113 -2.496704 0.351941 30 1 0 0.785814 -2.017412 0.763310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.901977 0.000000 3 C 2.484626 1.351066 0.000000 4 C 1.378409 2.413986 1.459782 0.000000 5 H 1.084211 3.840807 3.440334 2.156623 0.000000 6 H 2.634589 1.089568 2.131089 2.634857 3.412153 7 C 4.353322 1.495869 2.510019 3.825030 5.316061 8 H 5.007431 2.139227 3.120148 4.400581 5.872278 9 H 4.714302 2.144109 3.322859 4.479705 5.656453 10 C 5.036129 2.502475 2.846897 4.274154 6.080867 11 H 6.111417 3.456140 3.918262 5.360346 7.149048 12 H 4.927653 2.841425 3.054688 4.321589 6.009122 13 C 5.000395 2.862987 2.548090 3.902933 5.978907 14 H 5.831873 3.906877 3.464363 4.706650 6.815440 15 H 5.475433 3.180769 3.004128 4.321274 6.370219 16 C 3.778326 2.506539 1.506707 2.558473 4.700700 17 H 4.166460 3.252842 2.147464 2.805114 4.923412 18 H 3.915713 3.195697 2.136245 2.834051 4.848713 19 C 2.331069 3.821835 2.622939 1.501521 2.661339 20 H 2.739242 4.523619 3.439205 2.189514 2.641845 21 H 3.299514 4.105513 2.775866 2.179252 3.737637 22 C 2.565002 4.563882 3.485466 2.412734 2.846746 23 H 3.621941 5.268594 4.085232 3.251756 3.944656 24 H 2.843140 5.317734 4.336234 3.055184 2.701748 25 C 2.361796 4.127659 3.375379 2.643015 2.944664 26 H 3.021404 3.958042 3.189864 2.928121 3.817918 27 H 3.193325 5.137372 4.465986 3.693328 3.548548 28 C 1.490069 3.304449 3.033872 2.380871 2.202156 29 H 2.171055 4.188359 4.081615 3.342708 2.447974 30 H 2.194475 2.808934 2.853401 2.760526 3.090802 6 7 8 9 10 6 H 0.000000 7 C 2.192489 0.000000 8 H 2.657527 1.110107 0.000000 9 H 2.427122 1.108141 1.769902 0.000000 10 C 3.463982 1.535999 2.183376 2.179986 0.000000 11 H 4.331836 2.182703 2.471012 2.560560 1.104116 12 H 3.721406 2.175440 3.090196 2.461688 1.106843 13 C 3.947232 2.510709 2.853425 3.474159 1.533902 14 H 4.995586 3.477011 3.830333 4.327546 2.178903 15 H 4.184275 2.751445 2.643826 3.793094 2.169390 16 C 3.503817 2.990710 3.515815 3.949283 2.539706 17 H 4.153432 3.832781 4.126814 4.867398 3.465757 18 H 4.130472 3.686226 4.397269 4.485856 2.995471 19 C 4.134326 5.128905 5.679279 5.861980 5.285127 20 H 4.670331 5.898639 6.324621 6.638403 6.203008 21 H 4.650736 5.214022 5.703231 6.072472 5.107605 22 C 4.803070 5.820192 6.579335 6.362968 5.855251 23 H 5.664852 6.386458 7.161698 6.981334 6.167659 24 H 5.373006 6.667840 7.390218 7.157212 6.848992 25 C 4.293967 5.251053 6.174872 5.557594 5.313443 26 H 4.361087 4.836976 5.822044 5.163005 4.619453 27 H 5.215119 6.213232 7.176283 6.408337 6.249821 28 C 3.127557 4.502005 5.388648 4.625078 4.985533 29 H 3.797444 5.341241 6.212218 5.298937 5.929394 30 H 2.724092 3.744820 4.722659 3.718727 4.204321 11 12 13 14 15 11 H 0.000000 12 H 1.770744 0.000000 13 C 2.181692 2.175600 0.000000 14 H 2.495980 2.529721 1.104986 0.000000 15 H 2.520926 3.088211 1.107406 1.769237 0.000000 16 C 3.500027 2.789508 1.538099 2.176372 2.175472 17 H 4.314377 3.849437 2.172462 2.629860 2.374490 18 H 3.937659 2.839503 2.178150 2.382388 3.057732 19 C 6.358967 5.265531 4.578332 5.146213 5.005587 20 H 7.262884 6.275009 5.451493 6.059538 5.724582 21 H 6.118336 5.154273 4.129805 4.534457 4.519181 22 C 6.940305 5.532660 5.367684 5.796967 6.032135 23 H 7.205435 5.784838 5.533594 5.758772 6.251089 24 H 7.945385 6.541633 6.395864 6.872479 6.999542 25 C 6.372654 4.775804 5.229013 5.688156 6.051563 26 H 5.628043 3.965363 4.554477 4.874770 5.490375 27 H 7.274578 5.601420 6.241272 6.627783 7.107678 28 C 6.029807 4.561390 5.219504 5.918785 5.928867 29 H 6.933294 5.457140 6.279505 6.983591 6.979240 30 H 5.185081 3.696975 4.708072 5.407226 5.474378 16 17 18 19 20 16 C 0.000000 17 H 1.108980 0.000000 18 H 1.109957 1.774050 0.000000 19 C 3.050659 2.896452 3.012681 0.000000 20 H 3.958687 3.610083 4.050820 1.103089 0.000000 21 H 2.630957 2.197840 2.549392 1.100683 1.765767 22 C 3.888977 4.018663 3.428379 1.578491 2.212166 23 H 4.098212 4.139324 3.419251 2.196886 2.826370 24 H 4.899851 4.950223 4.517507 2.183373 2.298745 25 C 3.971216 4.497991 3.428809 2.674764 3.477781 26 H 3.454222 4.122534 2.720165 3.048647 4.039580 27 H 5.026085 5.547972 4.387083 3.579438 4.239991 28 C 4.133787 4.787697 3.956380 3.160197 3.821096 29 H 5.231073 5.872791 5.037401 4.018632 4.507374 30 H 3.899418 4.750520 3.757455 3.794220 4.591652 21 22 23 24 25 21 H 0.000000 22 C 2.224733 0.000000 23 H 2.342256 1.102437 0.000000 24 H 2.978812 1.105041 1.772789 0.000000 25 C 3.327682 1.561880 2.175312 2.176738 0.000000 26 H 3.382998 2.176516 2.394478 3.059371 1.104791 27 H 4.236125 2.176292 2.554906 2.393002 1.101806 28 C 4.006070 2.673763 3.579310 3.051439 1.581137 29 H 4.951575 3.340983 4.248064 3.404876 2.232737 30 H 4.461717 3.464015 4.228852 4.034915 2.213399 26 27 28 29 30 26 H 0.000000 27 H 1.776940 0.000000 28 C 2.181755 2.199222 0.000000 29 H 2.977373 2.351252 1.100040 0.000000 30 H 2.291869 2.842275 1.102564 1.771711 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7526669 0.6323520 0.5669499 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8876052292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000041 0.000306 -0.000091 Rot= 1.000000 -0.000060 0.000041 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682783241053E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.68D-08 Max=6.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.69D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-09 NDo= 93 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 0.000525522 -0.000057303 -0.000265844 2 6 -0.000237680 -0.000411549 0.000462663 3 6 0.000074228 -0.000609867 0.000376177 4 6 -0.000003124 -0.000468100 0.000006052 5 1 0.000031460 0.000039811 -0.000034954 6 1 -0.000034731 -0.000054233 0.000063436 7 6 -0.000539649 0.000391074 -0.000150664 8 1 0.000010342 0.000062713 -0.000035510 9 1 -0.000107448 0.000052961 -0.000022130 10 6 -0.000705999 0.000620081 -0.000355739 11 1 -0.000059264 0.000105734 -0.000086500 12 1 -0.000128008 0.000031044 -0.000014434 13 6 0.000301184 0.000378989 -0.000081672 14 1 0.000032142 0.000039237 -0.000012497 15 1 0.000079539 0.000062915 -0.000015393 16 6 0.000449431 -0.000506282 0.000545608 17 1 0.000103910 -0.000046081 0.000089998 18 1 0.000006299 -0.000103049 0.000057260 19 6 -0.000439532 -0.000060005 -0.000190853 20 1 -0.000021449 -0.000022719 -0.000007758 21 1 -0.000058986 -0.000009736 -0.000063868 22 6 -0.000666600 0.000592575 0.000285618 23 1 -0.000161719 0.000028233 0.000022001 24 1 -0.000046166 0.000139199 0.000081105 25 6 0.000139947 0.000054159 -0.000123150 26 1 -0.000006303 -0.000062460 -0.000026279 27 1 0.000020004 0.000048805 -0.000006597 28 6 0.001152720 -0.000198394 -0.000400295 29 1 0.000148943 0.000050282 -0.000049935 30 1 0.000140989 -0.000088035 -0.000045845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152720 RMS 0.000277419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 75 Maximum DWI gradient std dev = 0.010694408 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24255 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651573 -0.953046 -0.953655 2 6 0 -1.253258 -0.905655 -0.812740 3 6 0 -0.514393 0.180287 -0.496969 4 6 0 0.895166 0.196469 -0.876674 5 1 0 2.507971 -1.030188 -1.614121 6 1 0 -0.835978 -1.722351 -1.400927 7 6 0 -2.669195 -1.100572 -0.371044 8 1 0 -3.352837 -0.889484 -1.219902 9 1 0 -2.839190 -2.162025 -0.102123 10 6 0 -3.011241 -0.195004 0.821527 11 1 0 -4.090480 -0.247392 1.048759 12 1 0 -2.483154 -0.552935 1.726024 13 6 0 -2.596365 1.248901 0.512138 14 1 0 -2.880225 1.915620 1.346379 15 1 0 -3.153246 1.609280 -0.374634 16 6 0 -1.084811 1.357921 0.250275 17 1 0 -0.878376 2.289250 -0.315349 18 1 0 -0.545419 1.456654 1.215379 19 6 0 1.827362 1.349541 -0.639638 20 1 0 2.446037 1.603067 -1.517026 21 1 0 1.301855 2.272530 -0.350809 22 6 0 2.746411 0.829969 0.533863 23 1 0 2.851864 1.631970 1.282923 24 1 0 3.752592 0.648749 0.114578 25 6 0 2.284085 -0.467694 1.270066 26 1 0 1.469290 -0.197667 1.965640 27 1 0 3.124252 -0.838732 1.878709 28 6 0 1.753967 -1.647463 0.360606 29 1 0 2.457520 -2.493042 0.346712 30 1 0 0.798648 -2.027050 0.759252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.908633 0.000000 3 C 2.486848 1.350890 0.000000 4 C 1.378210 2.415468 1.459895 0.000000 5 H 1.084244 3.847670 3.442087 2.156306 0.000000 6 H 2.641929 1.089531 2.130865 2.636962 3.421482 7 C 4.362366 1.495984 2.509906 3.826571 5.324777 8 H 5.011890 2.138755 3.118302 4.398025 5.875736 9 H 4.727969 2.144440 3.323704 4.484176 5.670920 10 C 5.046557 2.503270 2.848426 4.277518 6.090289 11 H 6.121992 3.456635 3.919258 5.362926 7.158440 12 H 4.943353 2.842953 3.058649 4.329976 6.024589 13 C 5.004208 2.863800 2.548498 3.902205 5.980759 14 H 5.835803 3.907482 3.465036 4.706487 6.817258 15 H 5.476045 3.182262 3.003421 4.317143 6.368085 16 C 3.778599 2.506422 1.506842 2.557204 4.699694 17 H 4.161797 3.255050 2.147834 2.800048 4.916586 18 H 3.916394 3.192931 2.135934 2.835496 4.849088 19 C 2.330540 3.821792 2.621321 1.501583 2.660067 20 H 2.735375 4.524874 3.439326 2.189469 2.635772 21 H 3.300010 4.104003 2.774455 2.179899 3.736124 22 C 2.567202 4.563231 3.481026 2.412062 2.851469 23 H 3.622884 5.261499 4.075179 3.248567 3.949457 24 H 2.849763 5.323027 4.335966 3.058107 2.712251 25 C 2.362324 4.128278 3.372502 2.641723 2.947042 26 H 3.020945 3.953848 3.184696 2.926382 3.819246 27 H 3.194392 5.139160 4.463405 3.692235 3.551946 28 C 1.489960 3.312162 3.036702 2.380858 2.202067 29 H 2.170735 4.199285 4.085431 3.342318 2.446907 30 H 2.194314 2.817623 2.859109 2.762173 3.090052 6 7 8 9 10 6 H 0.000000 7 C 2.192704 0.000000 8 H 2.657257 1.110172 0.000000 9 H 2.427564 1.108107 1.769922 0.000000 10 C 3.464659 1.535993 2.183213 2.179885 0.000000 11 H 4.332234 2.182615 2.470470 2.560483 1.104145 12 H 3.722707 2.175365 3.089999 2.461311 1.106845 13 C 3.948052 2.511043 2.853927 3.474290 1.533854 14 H 4.996145 3.477282 3.831158 4.327474 2.178846 15 H 4.186021 2.752747 2.645399 3.794158 2.169426 16 C 3.503777 2.990066 3.515137 3.948676 2.539496 17 H 4.156105 3.834191 4.128622 4.868686 3.465995 18 H 4.127415 3.683282 4.395060 4.482414 2.993890 19 C 4.136358 5.127789 5.673130 5.864872 5.285140 20 H 4.673704 5.898181 6.318863 6.641649 6.203530 21 H 4.651038 5.210323 5.693840 6.072510 5.105478 22 C 4.805337 5.820192 6.575183 6.368316 5.855244 23 H 5.661687 6.378439 7.149837 6.978599 6.158468 24 H 5.382735 6.673477 7.391489 7.169310 6.852820 25 C 4.294550 5.256306 6.176789 5.567908 5.321281 26 H 4.355766 4.837602 5.820584 5.166948 4.624302 27 H 5.217300 6.220449 7.180296 6.421639 6.259098 28 C 3.133116 4.516499 5.399257 4.644995 5.002928 29 H 3.807274 5.360723 6.227834 5.325990 5.950948 30 H 2.726026 3.763226 4.737713 3.740862 4.227946 11 12 13 14 15 11 H 0.000000 12 H 1.770746 0.000000 13 C 2.181567 2.175534 0.000000 14 H 2.496381 2.528945 1.105011 0.000000 15 H 2.520255 3.088198 1.107409 1.769257 0.000000 16 C 3.499807 2.790084 1.537938 2.176231 2.175343 17 H 4.314274 3.849745 2.172222 2.628372 2.375060 18 H 3.936876 2.837962 2.178093 2.383092 3.058136 19 C 6.357809 5.272222 4.572317 5.140631 4.994412 20 H 7.261784 6.281930 5.446904 6.055233 5.714637 21 H 6.114416 5.159727 4.121725 4.527430 4.504264 22 C 6.940382 5.539136 5.359220 5.787733 6.019854 23 H 7.196039 5.782090 5.515800 5.739453 6.229715 24 H 7.949185 6.551743 6.389640 6.864150 6.989460 25 C 6.382209 4.789753 5.228761 5.688243 6.048424 26 H 5.635086 3.975606 4.553546 4.875218 5.487238 27 H 7.286348 5.616760 6.241089 6.627487 7.104738 28 C 6.049075 4.584272 5.228506 5.928157 5.935292 29 H 6.957882 5.484230 6.290569 6.994795 6.987852 30 H 5.211005 3.725304 4.724302 5.424341 5.488721 16 17 18 19 20 16 C 0.000000 17 H 1.109018 0.000000 18 H 1.110008 1.774036 0.000000 19 C 3.045122 2.882574 3.013744 0.000000 20 H 3.956051 3.600916 4.054169 1.103107 0.000000 21 H 2.625641 2.180583 2.555586 1.100676 1.765615 22 C 3.877811 3.998717 3.419553 1.578515 2.212250 23 H 4.079078 4.111104 3.402474 2.196727 2.829354 24 H 4.890993 4.931728 4.509698 2.183223 2.297812 25 C 3.965136 4.485024 3.422309 2.675427 3.475940 26 H 3.447574 4.110864 2.712697 3.051154 4.040500 27 H 5.019292 5.533461 4.378960 3.579460 4.237142 28 C 4.135597 4.783707 3.956433 3.160366 3.817121 29 H 5.233290 5.868290 5.037095 4.016893 4.500195 30 H 3.906981 4.753695 3.761750 3.796908 4.590543 21 22 23 24 25 21 H 0.000000 22 C 2.224942 0.000000 23 H 2.341351 1.102460 0.000000 24 H 2.976468 1.105007 1.772870 0.000000 25 C 3.331792 1.561945 2.175116 2.176720 0.000000 26 H 3.390553 2.176479 2.392736 3.058810 1.104821 27 H 4.239320 2.176221 2.556076 2.391562 1.101815 28 C 4.009597 2.674442 3.579209 3.054116 1.581138 29 H 4.953057 3.340791 4.248261 3.406162 2.232643 30 H 4.468986 3.465132 4.228280 4.037485 2.213378 26 27 28 29 30 26 H 0.000000 27 H 1.776913 0.000000 28 C 2.181533 2.199174 0.000000 29 H 2.977628 2.351231 1.100083 0.000000 30 H 2.291675 2.841429 1.102560 1.771777 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7532007 0.6319279 0.5663865 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8468084347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000039 0.000298 -0.000094 Rot= 1.000000 -0.000059 0.000042 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.681278011766E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.56D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=5.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.68D-08 Max=6.10D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.33D-09 NDo= 93 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 0.000467533 -0.000051951 -0.000242417 2 6 -0.000217682 -0.000365841 0.000421686 3 6 0.000068891 -0.000552255 0.000357423 4 6 -0.000005513 -0.000424938 0.000009460 5 1 0.000026418 0.000035592 -0.000032467 6 1 -0.000032287 -0.000047418 0.000055513 7 6 -0.000479664 0.000344266 -0.000125381 8 1 0.000010016 0.000051484 -0.000031643 9 1 -0.000093912 0.000047554 -0.000016468 10 6 -0.000661901 0.000581201 -0.000343479 11 1 -0.000053520 0.000098632 -0.000083930 12 1 -0.000122012 0.000032167 -0.000014637 13 6 0.000272978 0.000347903 -0.000103866 14 1 0.000026118 0.000037647 -0.000016666 15 1 0.000077559 0.000054841 -0.000018087 16 6 0.000412952 -0.000477286 0.000544430 17 1 0.000098441 -0.000044858 0.000092779 18 1 0.000000372 -0.000100514 0.000055547 19 6 -0.000399501 -0.000057356 -0.000178942 20 1 -0.000019782 -0.000021036 -0.000007459 21 1 -0.000053655 -0.000009639 -0.000058610 22 6 -0.000606336 0.000537233 0.000250147 23 1 -0.000147636 0.000022811 0.000017408 24 1 -0.000045064 0.000127653 0.000073752 25 6 0.000143350 0.000049759 -0.000120031 26 1 -0.000002299 -0.000057264 -0.000024030 27 1 0.000019742 0.000044542 -0.000008061 28 6 0.001051717 -0.000172290 -0.000364779 29 1 0.000134240 0.000047677 -0.000045911 30 1 0.000130434 -0.000078313 -0.000041279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051717 RMS 0.000254936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 74 Maximum DWI gradient std dev = 0.011684624 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41792 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655903 -0.953582 -0.955987 2 6 0 -1.255172 -0.909014 -0.808837 3 6 0 -0.513741 0.175110 -0.493551 4 6 0 0.895009 0.192572 -0.876591 5 1 0 2.511368 -1.026331 -1.618209 6 1 0 -0.839280 -1.727751 -1.395103 7 6 0 -2.673658 -1.097394 -0.372127 8 1 0 -3.352561 -0.883787 -1.224235 9 1 0 -2.849686 -2.157848 -0.103262 10 6 0 -3.017522 -0.189553 0.818183 11 1 0 -4.098270 -0.236477 1.039501 12 1 0 -2.496248 -0.549926 1.725661 13 6 0 -2.593888 1.252237 0.511035 14 1 0 -2.877697 1.920125 1.344387 15 1 0 -3.145146 1.615915 -0.377905 16 6 0 -1.080854 1.353311 0.255576 17 1 0 -0.866792 2.285769 -0.305411 18 1 0 -0.544591 1.445087 1.223166 19 6 0 1.823578 1.349012 -0.641382 20 1 0 2.443910 1.600733 -1.518140 21 1 0 1.295667 2.272077 -0.357208 22 6 0 2.740652 0.834947 0.536111 23 1 0 2.835757 1.636833 1.286712 24 1 0 3.750299 0.662419 0.121606 25 6 0 2.285518 -0.467257 1.268911 26 1 0 1.468123 -0.203707 1.963965 27 1 0 3.127231 -0.834019 1.878027 28 6 0 1.763805 -1.649013 0.357175 29 1 0 2.473670 -2.489324 0.341495 30 1 0 0.811436 -2.036420 0.755346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915133 0.000000 3 C 2.489006 1.350721 0.000000 4 C 1.378018 2.416891 1.460001 0.000000 5 H 1.084274 3.854306 3.443778 2.156000 0.000000 6 H 2.649170 1.089498 2.130646 2.638988 3.430541 7 C 4.371118 1.496096 2.509830 3.828039 5.333129 8 H 5.016129 2.138278 3.116739 4.395596 5.878878 9 H 4.741069 2.144737 3.324403 4.488347 5.684743 10 C 5.056909 2.504135 2.850008 4.280909 6.099576 11 H 6.132432 3.457146 3.920267 5.365476 7.167608 12 H 4.959288 2.844801 3.062827 4.338622 6.040252 13 C 5.007846 2.864477 2.548805 3.901385 5.982407 14 H 5.839815 3.908066 3.465744 4.706431 6.819135 15 H 5.475999 3.183232 3.002263 4.312476 6.365216 16 C 3.778820 2.506287 1.506972 2.556003 4.698705 17 H 4.156999 3.257440 2.148238 2.794936 4.909727 18 H 3.917205 3.189945 2.135629 2.837292 4.849764 19 C 2.330029 3.821705 2.619726 1.501639 2.658854 20 H 2.731574 4.526052 3.439459 2.189428 2.629834 21 H 3.300483 4.102449 2.773053 2.180511 3.734642 22 C 2.569411 4.562553 3.476588 2.411383 2.856225 23 H 3.623811 5.254366 4.065109 3.245346 3.954268 24 H 2.856424 5.328214 4.335657 3.061018 2.722826 25 C 2.362858 4.129003 3.369682 2.640467 2.949412 26 H 3.020545 3.949965 3.179729 2.924766 3.820607 27 H 3.195424 5.141042 4.460875 3.691155 3.555269 28 C 1.489853 3.319850 3.039470 2.380845 2.201982 29 H 2.170416 4.210096 4.089149 3.341926 2.445855 30 H 2.194156 2.826408 2.864734 2.763803 3.089306 6 7 8 9 10 6 H 0.000000 7 C 2.192891 0.000000 8 H 2.656700 1.110238 0.000000 9 H 2.428079 1.108078 1.769942 0.000000 10 C 3.465462 1.535987 2.183045 2.179774 0.000000 11 H 4.332691 2.182519 2.469736 2.560573 1.104173 12 H 3.724511 2.175295 3.089761 2.460750 1.106847 13 C 3.948714 2.511395 2.854706 3.474403 1.533808 14 H 4.996694 3.477567 3.832133 4.327393 2.178803 15 H 4.187101 2.753976 2.647226 3.795262 2.169477 16 C 3.503719 2.989480 3.514983 3.947882 2.539221 17 H 4.158910 3.836015 4.131510 4.870161 3.466313 18 H 4.124206 3.679958 4.392963 4.478171 2.991897 19 C 4.138283 5.126649 5.667233 5.867456 5.285240 20 H 4.676888 5.897688 6.313342 6.644619 6.204092 21 H 4.651221 5.206640 5.684826 6.072288 5.103408 22 C 4.807590 5.820102 6.571158 6.373186 5.855402 23 H 5.658485 6.370353 7.138184 6.975378 6.149478 24 H 5.392361 6.678917 7.392744 7.180826 6.856710 25 C 4.295367 5.261511 6.178771 5.577748 5.329400 26 H 4.350880 4.838424 5.819461 5.170645 4.629690 27 H 5.219707 6.227589 7.184303 6.434405 6.268699 28 C 3.138906 4.530700 5.409587 4.664249 5.020323 29 H 3.817251 5.379750 6.242935 5.352178 5.972384 30 H 2.728474 3.781381 4.752492 3.762415 4.251562 11 12 13 14 15 11 H 0.000000 12 H 1.770745 0.000000 13 C 2.181447 2.175463 0.000000 14 H 2.496735 2.528244 1.105033 0.000000 15 H 2.519691 3.088191 1.107412 1.769283 0.000000 16 C 3.499538 2.790484 1.537774 2.176105 2.175215 17 H 4.314274 3.849876 2.172011 2.626645 2.375890 18 H 3.935736 2.835761 2.178058 2.384059 3.058675 19 C 6.356683 5.279181 4.566337 5.135312 4.982858 20 H 7.260646 6.289096 5.442279 6.051080 5.704201 21 H 6.110499 5.165333 4.113704 4.520648 4.489075 22 C 6.940619 5.545991 5.350895 5.778993 6.007325 23 H 7.186872 5.779694 5.498239 5.720763 6.208267 24 H 7.953022 6.562173 6.383435 6.856190 6.978955 25 C 6.392075 4.804241 5.228732 5.688943 6.045140 26 H 5.642733 3.986589 4.553099 4.876544 5.484307 27 H 7.298495 5.632711 6.241180 6.627913 7.101698 28 C 6.068340 4.607472 5.237405 5.937750 5.941204 29 H 6.982329 5.511558 6.301442 7.006152 6.995829 30 H 5.236960 3.753925 4.740378 5.441591 5.502576 16 17 18 19 20 16 C 0.000000 17 H 1.109057 0.000000 18 H 1.110059 1.774008 0.000000 19 C 3.039782 2.868533 3.015625 0.000000 20 H 3.953636 3.591759 4.058339 1.103122 0.000000 21 H 2.620589 2.163123 2.562820 1.100679 1.765482 22 C 3.866692 3.978278 3.411325 1.578536 2.212336 23 H 4.059984 4.082260 3.386379 2.196563 2.832320 24 H 4.882142 4.912753 4.502453 2.183074 2.296922 25 C 3.959011 4.471543 3.415943 2.676087 3.474093 26 H 3.440956 4.098706 2.705240 3.053705 4.041437 27 H 5.012458 5.518397 4.370978 3.579463 4.234252 28 C 4.137192 4.779286 3.956272 3.160514 3.813161 29 H 5.235253 5.863335 5.036551 4.015158 4.493072 30 H 3.914180 4.756361 3.765442 3.799530 4.589399 21 22 23 24 25 21 H 0.000000 22 C 2.225161 0.000000 23 H 2.340488 1.102483 0.000000 24 H 2.974135 1.104973 1.772947 0.000000 25 C 3.335868 1.562011 2.174920 2.176708 0.000000 26 H 3.398101 2.176442 2.390958 3.058232 1.104849 27 H 4.242492 2.176150 2.557288 2.390095 1.101825 28 C 4.013035 2.675127 3.579093 3.056856 1.581137 29 H 4.954475 3.340649 4.248496 3.407582 2.232545 30 H 4.476092 3.466221 4.227649 4.040083 2.213354 26 27 28 29 30 26 H 0.000000 27 H 1.776884 0.000000 28 C 2.181309 2.199121 0.000000 29 H 2.977848 2.351193 1.100126 0.000000 30 H 2.291470 2.840614 1.102556 1.771840 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538240 0.6315007 0.5658188 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8069187924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000037 0.000288 -0.000096 Rot= 1.000000 -0.000058 0.000043 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679895745395E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.12D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.67D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.30D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.28D-09 NDo= 93 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 0.000412424 -0.000046715 -0.000219301 2 6 -0.000198293 -0.000322436 0.000381633 3 6 0.000063513 -0.000496968 0.000338401 4 6 -0.000007694 -0.000383020 0.000012693 5 1 0.000021793 0.000031558 -0.000029912 6 1 -0.000029817 -0.000040999 0.000047950 7 6 -0.000423738 0.000299662 -0.000101974 8 1 0.000009487 0.000041066 -0.000027975 9 1 -0.000081290 0.000042278 -0.000011224 10 6 -0.000618324 0.000542378 -0.000330852 11 1 -0.000047753 0.000091586 -0.000081201 12 1 -0.000115967 0.000033074 -0.000015029 13 6 0.000246377 0.000317839 -0.000123756 14 1 0.000020669 0.000035974 -0.000020565 15 1 0.000075564 0.000047024 -0.000020134 16 6 0.000377160 -0.000448555 0.000540840 17 1 0.000092706 -0.000044211 0.000095265 18 1 -0.000005516 -0.000097734 0.000053051 19 6 -0.000361481 -0.000053798 -0.000166241 20 1 -0.000018334 -0.000019131 -0.000007146 21 1 -0.000048684 -0.000009468 -0.000053187 22 6 -0.000546020 0.000483932 0.000215491 23 1 -0.000133521 0.000017898 0.000013147 24 1 -0.000043616 0.000116223 0.000066309 25 6 0.000147059 0.000046000 -0.000116556 26 1 0.000001527 -0.000052043 -0.000021713 27 1 0.000019592 0.000040410 -0.000009461 28 6 0.000952508 -0.000147680 -0.000329842 29 1 0.000119931 0.000044749 -0.000041917 30 1 0.000119737 -0.000068893 -0.000036793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952508 RMS 0.000233250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.012874812 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.59330 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660063 -0.954111 -0.958291 2 6 0 -1.257071 -0.912243 -0.804992 3 6 0 -0.513087 0.170022 -0.490022 4 6 0 0.894820 0.188750 -0.876467 5 1 0 2.514499 -1.022608 -1.622339 6 1 0 -0.842615 -1.732826 -1.389640 7 6 0 -2.677955 -1.094394 -0.373082 8 1 0 -3.352242 -0.878862 -1.228449 9 1 0 -2.859579 -2.153803 -0.103913 10 6 0 -3.023928 -0.184009 0.814664 11 1 0 -4.106184 -0.225422 1.029767 12 1 0 -2.509752 -0.546589 1.725309 13 6 0 -2.591471 1.255566 0.509632 14 1 0 -2.875638 1.924835 1.341778 15 1 0 -3.136629 1.622267 -0.381828 16 6 0 -1.076902 1.348563 0.261311 17 1 0 -0.854777 2.282321 -0.294434 18 1 0 -0.544227 1.432808 1.231620 19 6 0 1.819837 1.348478 -0.643146 20 1 0 2.441747 1.598436 -1.519307 21 1 0 1.289546 2.271583 -0.363520 22 6 0 2.735004 0.839833 0.538201 23 1 0 2.819910 1.641510 1.290281 24 1 0 3.747958 0.675960 0.128370 25 6 0 2.287122 -0.466819 1.267688 26 1 0 1.467355 -0.209680 1.962392 27 1 0 3.130452 -0.829386 1.877098 28 6 0 1.773512 -1.650455 0.353799 29 1 0 2.489497 -2.485578 0.336306 30 1 0 0.824128 -2.045471 0.751617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.921460 0.000000 3 C 2.491091 1.350561 0.000000 4 C 1.377833 2.418250 1.460101 0.000000 5 H 1.084302 3.860696 3.445401 2.155707 0.000000 6 H 2.656287 1.089470 2.130431 2.640925 3.439298 7 C 4.379560 1.496207 2.509795 3.829435 5.341102 8 H 5.020145 2.137796 3.115483 4.393316 5.881706 9 H 4.753566 2.144997 3.324946 4.492205 5.697888 10 C 5.067168 2.505073 2.851642 4.284327 6.108715 11 H 6.142717 3.457674 3.921285 5.367989 7.176532 12 H 4.975454 2.846987 3.067228 4.347537 6.056107 13 C 5.011289 2.865005 2.548998 3.900461 5.983837 14 H 5.843905 3.908630 3.466483 4.706480 6.821069 15 H 5.475243 3.183637 3.000615 4.307229 6.361562 16 C 3.778983 2.506133 1.507098 2.554876 4.697738 17 H 4.152062 3.260022 2.148677 2.789783 4.902846 18 H 3.918161 3.186722 2.135333 2.839466 4.850768 19 C 2.329541 3.821573 2.618156 1.501687 2.657710 20 H 2.727868 4.527141 3.439599 2.189392 2.624077 21 H 3.300930 4.100842 2.771651 2.181081 3.733207 22 C 2.571618 4.561864 3.472173 2.410699 2.860986 23 H 3.624716 5.247247 4.055074 3.242110 3.959060 24 H 2.863087 5.333280 4.335307 3.063897 2.733411 25 C 2.363395 4.129856 3.366940 2.639257 2.951755 26 H 3.020215 3.946455 3.175005 2.923296 3.821996 27 H 3.196409 5.143038 4.458414 3.690091 3.558482 28 C 1.489747 3.327490 3.042155 2.380826 2.201903 29 H 2.170100 4.220749 4.092742 3.341533 2.444830 30 H 2.194000 2.835248 2.870230 2.765393 3.088570 6 7 8 9 10 6 H 0.000000 7 C 2.193048 0.000000 8 H 2.655836 1.110303 0.000000 9 H 2.428674 1.108056 1.769965 0.000000 10 C 3.466398 1.535981 2.182871 2.179652 0.000000 11 H 4.333207 2.182415 2.468796 2.560841 1.104203 12 H 3.726850 2.175230 3.089480 2.459994 1.106849 13 C 3.949205 2.511767 2.855780 3.474495 1.533766 14 H 4.997231 3.477868 3.833267 4.327305 2.178775 15 H 4.187462 2.755123 2.649321 3.796406 2.169546 16 C 3.503639 2.988956 3.515392 3.946884 2.538875 17 H 4.161854 3.838276 4.135552 4.871829 3.466712 18 H 4.120835 3.676222 4.390980 4.473061 2.989458 19 C 4.140090 5.125494 5.661628 5.869726 5.285431 20 H 4.679867 5.897161 6.308083 6.647307 6.204686 21 H 4.651272 5.202975 5.676232 6.071793 5.101382 22 C 4.809835 5.819948 6.567308 6.377580 5.855765 23 H 5.655282 6.362268 7.126832 6.971712 6.140778 24 H 5.401849 6.684157 7.394003 7.191735 6.860684 25 C 4.296443 5.266684 6.180851 5.587104 5.337833 26 H 4.346499 4.839498 5.818745 5.174126 4.635683 27 H 5.222360 6.234671 7.188338 6.446623 6.278667 28 C 3.144915 4.544570 5.419615 4.682776 5.037687 29 H 3.827336 5.398257 6.257469 5.377404 5.993655 30 H 2.731439 3.799221 4.766939 3.783301 4.275108 11 12 13 14 15 11 H 0.000000 12 H 1.770740 0.000000 13 C 2.181335 2.175387 0.000000 14 H 2.497038 2.527628 1.105052 0.000000 15 H 2.519245 3.088193 1.107415 1.769317 0.000000 16 C 3.499215 2.790690 1.537606 2.175995 2.175091 17 H 4.314387 3.849810 2.171832 2.624665 2.377006 18 H 3.934210 2.832848 2.178047 2.385309 3.059355 19 C 6.355590 5.286417 4.560392 5.130263 4.970896 20 H 7.259451 6.296507 5.437595 6.047059 5.693215 21 H 6.106569 5.171070 4.105725 4.514093 4.473586 22 C 6.941056 5.553275 5.342751 5.770812 5.994559 23 H 7.178027 5.777743 5.481004 5.702823 6.186814 24 H 7.956918 6.572958 6.377277 6.848655 6.968023 25 C 6.402284 4.819314 5.228952 5.690307 6.041710 26 H 5.651050 3.998387 4.553188 4.878822 5.481611 27 H 7.311063 5.649329 6.241586 6.629134 7.098567 28 C 6.087567 4.630973 5.246172 5.947554 5.946541 29 H 7.006582 5.539088 6.312086 7.017648 7.003099 30 H 5.262882 3.782788 4.756229 5.458927 5.515850 16 17 18 19 20 16 C 0.000000 17 H 1.109097 0.000000 18 H 1.110107 1.773965 0.000000 19 C 3.034656 2.854334 3.018387 0.000000 20 H 3.951445 3.582608 4.063381 1.103135 0.000000 21 H 2.615808 2.145462 2.571136 1.100692 1.765372 22 C 3.855658 3.957345 3.403793 1.578554 2.212423 23 H 4.041007 4.052812 3.371115 2.196396 2.835251 24 H 4.873329 4.893294 4.495868 2.182926 2.296081 25 C 3.952855 4.457525 3.409755 2.676742 3.472251 26 H 3.434390 4.086028 2.697824 3.056293 4.042394 27 H 5.005602 5.502756 4.363191 3.579446 4.231336 28 C 4.138541 4.774394 3.955881 3.160641 3.809247 29 H 5.236932 5.857889 5.035754 4.013447 4.486062 30 H 3.920941 4.758437 3.768451 3.802064 4.588228 21 22 23 24 25 21 H 0.000000 22 C 2.225389 0.000000 23 H 2.339672 1.102506 0.000000 24 H 2.971827 1.104939 1.773019 0.000000 25 C 3.339887 1.562079 2.174724 2.176702 0.000000 26 H 3.405605 2.176403 2.389150 3.057637 1.104877 27 H 4.245623 2.176078 2.558538 2.388605 1.101835 28 C 4.016361 2.675819 3.578964 3.059651 1.581133 29 H 4.955827 3.340568 4.248775 3.409147 2.232446 30 H 4.482978 3.467271 4.226952 4.042697 2.213328 26 27 28 29 30 26 H 0.000000 27 H 1.776852 0.000000 28 C 2.181086 2.199063 0.000000 29 H 2.978026 2.351135 1.100168 0.000000 30 H 2.291254 2.839841 1.102554 1.771900 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7545468 0.6310691 0.5652458 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7679358206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000035 0.000278 -0.000098 Rot= 1.000000 -0.000057 0.000043 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678631708472E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.19D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.66D-08 Max=6.02D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.12D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.26D-09 NDo= 93 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 0.000360390 -0.000041610 -0.000196594 2 6 -0.000179576 -0.000281528 0.000342840 3 6 0.000058092 -0.000444186 0.000319282 4 6 -0.000009685 -0.000342587 0.000015863 5 1 0.000017580 0.000027734 -0.000027311 6 1 -0.000027336 -0.000035002 0.000040812 7 6 -0.000372005 0.000257603 -0.000080650 8 1 0.000008813 0.000031519 -0.000024509 9 1 -0.000069628 0.000037210 -0.000006455 10 6 -0.000575534 0.000503729 -0.000317939 11 1 -0.000041984 0.000084620 -0.000078335 12 1 -0.000109923 0.000033753 -0.000015625 13 6 0.000221438 0.000288897 -0.000140992 14 1 0.000015852 0.000034172 -0.000024153 15 1 0.000073548 0.000039509 -0.000021437 16 6 0.000341992 -0.000420010 0.000534545 17 1 0.000086635 -0.000044193 0.000097382 18 1 -0.000011350 -0.000094641 0.000049686 19 6 -0.000325498 -0.000049485 -0.000152861 20 1 -0.000017099 -0.000017045 -0.000006851 21 1 -0.000044071 -0.000009207 -0.000047629 22 6 -0.000485981 0.000432799 0.000181815 23 1 -0.000119442 0.000013519 0.000009236 24 1 -0.000041765 0.000104990 0.000058798 25 6 0.000150912 0.000042852 -0.000112703 26 1 0.000005102 -0.000046832 -0.000019341 27 1 0.000019538 0.000036451 -0.000010768 28 6 0.000855857 -0.000124701 -0.000295711 29 1 0.000106138 0.000041531 -0.000037988 30 1 0.000108990 -0.000059859 -0.000032408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855857 RMS 0.000212458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.014339612 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.76867 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664037 -0.954628 -0.960556 2 6 0 -1.258953 -0.915332 -0.801219 3 6 0 -0.512434 0.165032 -0.486375 4 6 0 0.894595 0.185018 -0.876292 5 1 0 2.517350 -1.019032 -1.626495 6 1 0 -0.845975 -1.737551 -1.384573 7 6 0 -2.682082 -1.091587 -0.373906 8 1 0 -3.351895 -0.874760 -1.232540 9 1 0 -2.868837 -2.149912 -0.104045 10 6 0 -3.030465 -0.178374 0.810955 11 1 0 -4.114227 -0.214232 1.019525 12 1 0 -2.523686 -0.542913 1.724960 13 6 0 -2.589122 1.258881 0.507910 14 1 0 -2.874075 1.929762 1.338509 15 1 0 -3.127675 1.628310 -0.386438 16 6 0 -1.072966 1.343665 0.267505 17 1 0 -0.842322 2.278893 -0.282349 18 1 0 -0.544378 1.419775 1.240770 19 6 0 1.816141 1.347948 -0.644919 20 1 0 2.439520 1.596217 -1.520528 21 1 0 1.283489 2.271044 -0.369687 22 6 0 2.729512 0.844615 0.540105 23 1 0 2.804432 1.645990 1.293599 24 1 0 3.745593 0.689319 0.134792 25 6 0 2.288927 -0.466377 1.266393 26 1 0 1.467042 -0.215551 1.960944 27 1 0 3.133957 -0.824846 1.875891 28 6 0 1.783051 -1.651782 0.350495 29 1 0 2.504928 -2.481831 0.331166 30 1 0 0.836670 -2.054146 0.748095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.927593 0.000000 3 C 2.493092 1.350410 0.000000 4 C 1.377656 2.419541 1.460194 0.000000 5 H 1.084327 3.866820 3.446951 2.155429 0.000000 6 H 2.663253 1.089447 2.130219 2.642765 3.447717 7 C 4.387671 1.496314 2.509804 3.830761 5.348675 8 H 5.023935 2.137309 3.114558 4.391209 5.884220 9 H 4.765423 2.145219 3.325324 4.495741 5.710320 10 C 5.077319 2.506086 2.853327 4.287768 6.117688 11 H 6.152824 3.458214 3.922307 5.370459 7.185189 12 H 4.991846 2.849531 3.071860 4.356724 6.072148 13 C 5.014516 2.865375 2.549067 3.899421 5.985033 14 H 5.848065 3.909171 3.467250 4.706628 6.823056 15 H 5.473726 3.183438 2.998442 4.301361 6.357080 16 C 3.779083 2.505959 1.507218 2.553827 4.696801 17 H 4.146982 3.262803 2.149153 2.784594 4.895961 18 H 3.919276 3.183247 2.135047 2.842045 4.852130 19 C 2.329082 3.821396 2.616617 1.501727 2.656648 20 H 2.724290 4.528133 3.439738 2.189364 2.618552 21 H 3.301349 4.099174 2.770242 2.181603 3.731833 22 C 2.573810 4.561186 3.467810 2.410014 2.865719 23 H 3.625594 5.240203 4.045138 3.238880 3.963800 24 H 2.869708 5.338211 4.334918 3.066724 2.743934 25 C 2.363933 4.130863 3.364297 2.638101 2.954048 26 H 3.019967 3.943385 3.170573 2.921996 3.823407 27 H 3.197333 5.145169 4.456043 3.689049 3.561547 28 C 1.489645 3.335055 3.044736 2.380797 2.201830 29 H 2.169791 4.231195 4.096184 3.341139 2.443844 30 H 2.193847 2.844100 2.875543 2.766920 3.087851 6 7 8 9 10 6 H 0.000000 7 C 2.193172 0.000000 8 H 2.654648 1.110367 0.000000 9 H 2.429355 1.108040 1.769988 0.000000 10 C 3.467473 1.535977 2.182691 2.179520 0.000000 11 H 4.333781 2.182303 2.467640 2.561301 1.104232 12 H 3.729755 2.175172 3.089151 2.459031 1.106851 13 C 3.949514 2.512160 2.857169 3.474565 1.533728 14 H 4.997754 3.478186 3.834572 4.327207 2.178763 15 H 4.187057 2.756184 2.651701 3.797591 2.169632 16 C 3.503538 2.988497 3.516398 3.945666 2.538453 17 H 4.164941 3.840994 4.140814 4.873691 3.467195 18 H 4.117292 3.672042 4.389111 4.467023 2.986544 19 C 4.141769 5.124333 5.656352 5.871677 5.285718 20 H 4.682624 5.896596 6.303106 6.649704 6.205298 21 H 4.651177 5.199333 5.668102 6.071015 5.099388 22 C 4.812076 5.819763 6.563690 6.381507 5.856381 23 H 5.652117 6.354269 7.115892 6.967658 6.132477 24 H 5.411161 6.689200 7.395287 7.202011 6.864768 25 C 4.297804 5.271850 6.183067 5.595974 5.346616 26 H 4.342697 4.840888 5.818509 5.177430 4.642352 27 H 5.225277 6.241718 7.192434 6.458288 6.289047 28 C 3.151126 4.558068 5.429312 4.700511 5.054987 29 H 3.837482 5.416177 6.271381 5.401567 6.014706 30 H 2.734923 3.816676 4.780998 3.803432 4.298512 11 12 13 14 15 11 H 0.000000 12 H 1.770731 0.000000 13 C 2.181229 2.175306 0.000000 14 H 2.497286 2.527100 1.105067 0.000000 15 H 2.518924 3.088205 1.107418 1.769358 0.000000 16 C 3.498835 2.790688 1.537436 2.175902 2.174969 17 H 4.314616 3.849528 2.171691 2.622421 2.378430 18 H 3.932270 2.829177 2.178060 2.386865 3.060182 19 C 6.354530 5.293938 4.554480 5.125487 4.958501 20 H 7.258182 6.304164 5.432826 6.043148 5.681624 21 H 6.102610 5.176919 4.097775 4.507743 4.457775 22 C 6.941741 5.561044 5.334840 5.763261 5.981580 23 H 7.169616 5.776349 5.464209 5.685770 6.165446 24 H 7.960900 6.584139 6.371203 6.841610 6.956665 25 C 6.412871 4.835017 5.229452 5.692387 6.038140 26 H 5.660109 4.011081 4.553869 4.882119 5.479183 27 H 7.324096 5.666674 6.242349 6.631221 7.095360 28 C 6.106721 4.654754 5.254773 5.957554 5.951244 29 H 7.030580 5.566778 6.322460 7.029264 7.009595 30 H 5.288699 3.811835 4.771780 5.476288 5.528442 16 17 18 19 20 16 C 0.000000 17 H 1.109138 0.000000 18 H 1.110154 1.773907 0.000000 19 C 3.029765 2.839989 3.022091 0.000000 20 H 3.949482 3.573461 4.069343 1.103145 0.000000 21 H 2.611307 2.127619 2.580568 1.100717 1.765286 22 C 3.844763 3.935935 3.397072 1.578568 2.212512 23 H 4.022249 4.022809 3.356858 2.196225 2.838124 24 H 4.864596 4.873368 4.490056 2.182780 2.295294 25 C 3.946689 4.442953 3.403799 2.677390 3.470432 26 H 3.427905 4.072809 2.690493 3.058909 4.043373 27 H 4.998755 5.486528 4.355669 3.579408 4.228410 28 C 4.139617 4.768992 3.955247 3.160748 3.805414 29 H 5.238301 5.851921 5.034697 4.011781 4.479233 30 H 3.927187 4.759838 3.770696 3.804484 4.587039 21 22 23 24 25 21 H 0.000000 22 C 2.225625 0.000000 23 H 2.338906 1.102528 0.000000 24 H 2.969564 1.104905 1.773087 0.000000 25 C 3.343821 1.562148 2.174530 2.176701 0.000000 26 H 3.413018 2.176365 2.387320 3.057027 1.104903 27 H 4.248693 2.176005 2.559821 2.387095 1.101846 28 C 4.019551 2.676516 3.578822 3.062491 1.581128 29 H 4.957109 3.340559 4.249105 3.410866 2.232344 30 H 4.489583 3.468274 4.226189 4.045315 2.213299 26 27 28 29 30 26 H 0.000000 27 H 1.776817 0.000000 28 C 2.180864 2.199001 0.000000 29 H 2.978155 2.351053 1.100209 0.000000 30 H 2.291026 2.839124 1.102552 1.771956 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7553801 0.6306307 0.5646661 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7298089573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000032 0.000266 -0.000100 Rot= 1.000000 -0.000056 0.000044 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677480669945E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.58D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.66D-08 Max=5.99D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.95D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.32D-09 NDo= 93 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 0.000311632 -0.000036648 -0.000174411 2 6 -0.000161616 -0.000243320 0.000305651 3 6 0.000052627 -0.000394109 0.000300238 4 6 -0.000011513 -0.000303844 0.000019068 5 1 0.000013784 0.000024148 -0.000024693 6 1 -0.000024864 -0.000029450 0.000034176 7 6 -0.000324590 0.000218435 -0.000061621 8 1 0.000008058 0.000022902 -0.000021244 9 1 -0.000058969 0.000032430 -0.000002222 10 6 -0.000533788 0.000465385 -0.000304816 11 1 -0.000036232 0.000077756 -0.000075357 12 1 -0.000103933 0.000034192 -0.000016441 13 6 0.000198196 0.000261174 -0.000155217 14 1 0.000011717 0.000032193 -0.000027381 15 1 0.000071501 0.000032345 -0.000021902 16 6 0.000307409 -0.000391556 0.000525241 17 1 0.000080161 -0.000044842 0.000099047 18 1 -0.000017099 -0.000091164 0.000045376 19 6 -0.000291649 -0.000044593 -0.000138961 20 1 -0.000016063 -0.000014832 -0.000006583 21 1 -0.000039805 -0.000008849 -0.000041997 22 6 -0.000426585 0.000383963 0.000149330 23 1 -0.000105488 0.000009736 0.000005748 24 1 -0.000039491 0.000093978 0.000051265 25 6 0.000154786 0.000040274 -0.000108478 26 1 0.000008389 -0.000041653 -0.000016961 27 1 0.000019542 0.000032682 -0.000011946 28 6 0.000762594 -0.000103489 -0.000262602 29 1 0.000092999 0.000038060 -0.000034162 30 1 0.000098289 -0.000051304 -0.000028145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762594 RMS 0.000192657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.016177015 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.94404 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667806 -0.955132 -0.962768 2 6 0 -1.260814 -0.918273 -0.797529 3 6 0 -0.511784 0.160151 -0.482605 4 6 0 0.894332 0.181390 -0.876057 5 1 0 2.519909 -1.015614 -1.630657 6 1 0 -0.849349 -1.741900 -1.379933 7 6 0 -2.686035 -1.088992 -0.374600 8 1 0 -3.351532 -0.871527 -1.236505 9 1 0 -2.877433 -2.146195 -0.103634 10 6 0 -3.037142 -0.172655 0.807037 11 1 0 -4.122404 -0.202917 1.008742 12 1 0 -2.538072 -0.538892 1.724601 13 6 0 -2.586847 1.262177 0.505853 14 1 0 -2.873028 1.934911 1.334545 15 1 0 -3.118269 1.634020 -0.391759 16 6 0 -1.069064 1.338609 0.274179 17 1 0 -0.829436 2.275472 -0.269096 18 1 0 -0.545098 1.405959 1.250634 19 6 0 1.812491 1.347433 -0.646687 20 1 0 2.437197 1.594119 -1.521806 21 1 0 1.277495 2.270458 -0.375643 22 6 0 2.724228 0.849275 0.541791 23 1 0 2.789457 1.650266 1.296627 24 1 0 3.743232 0.702429 0.140781 25 6 0 2.290964 -0.465923 1.265021 26 1 0 1.467246 -0.221278 1.959643 27 1 0 3.137789 -0.820414 1.874375 28 6 0 1.792385 -1.652986 0.347280 29 1 0 2.519886 -2.478117 0.326097 30 1 0 0.849001 -2.062386 0.744817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.933509 0.000000 3 C 2.495000 1.350266 0.000000 4 C 1.377485 2.420760 1.460279 0.000000 5 H 1.084349 3.872653 3.448421 2.155167 0.000000 6 H 2.670038 1.089431 2.130010 2.644496 3.455756 7 C 4.395429 1.496419 2.509859 3.832018 5.355830 8 H 5.027493 2.136818 3.113984 4.389296 5.886419 9 H 4.776603 2.145400 3.325529 4.498944 5.722002 10 C 5.087339 2.507174 2.855061 4.291228 6.126479 11 H 6.162728 3.458764 3.923330 5.372876 7.193555 12 H 5.008455 2.852447 3.076729 4.366191 6.088365 13 C 5.017507 2.865577 2.549000 3.898253 5.985980 14 H 5.852279 3.909684 3.468037 4.706866 6.825085 15 H 5.471405 3.182607 2.995715 4.294839 6.351730 16 C 3.779120 2.505762 1.507332 2.552865 4.695902 17 H 4.141763 3.265782 2.149668 2.779380 4.889091 18 H 3.920567 3.179508 2.134776 2.845055 4.853877 19 C 2.328658 3.821175 2.615113 1.501760 2.655679 20 H 2.720876 4.529015 3.439868 2.189344 2.613312 21 H 3.301740 4.097438 2.768818 2.182070 3.730539 22 C 2.575967 4.560544 3.463532 2.409332 2.870381 23 H 3.626439 5.233314 4.035381 3.235684 3.968446 24 H 2.876233 5.342993 4.334493 3.069474 2.754303 25 C 2.364465 4.132053 3.361780 2.637008 2.956270 26 H 3.019810 3.940826 3.166485 2.920885 3.824830 27 H 3.198183 5.147461 4.453790 3.688033 3.564426 28 C 1.489545 3.342516 3.047190 2.380754 2.201765 29 H 2.169492 4.241384 4.099448 3.340745 2.442909 30 H 2.193695 2.852918 2.880620 2.768360 3.087158 6 7 8 9 10 6 H 0.000000 7 C 2.193262 0.000000 8 H 2.653119 1.110431 0.000000 9 H 2.430127 1.108032 1.770013 0.000000 10 C 3.468690 1.535974 2.182505 2.179379 0.000000 11 H 4.334412 2.182183 2.466256 2.561965 1.104262 12 H 3.733248 2.175120 3.088772 2.457851 1.106853 13 C 3.949629 2.512575 2.858890 3.474610 1.533695 14 H 4.998260 3.478524 3.836060 4.327101 2.178768 15 H 4.185847 2.757157 2.654388 3.798821 2.169738 16 C 3.503413 2.988103 3.518030 3.944211 2.537950 17 H 4.168169 3.844179 4.147343 4.875737 3.467759 18 H 4.113571 3.667395 4.387355 4.460003 2.983134 19 C 4.143311 5.123177 5.651443 5.873307 5.286107 20 H 4.685140 5.895988 6.298428 6.651801 6.205916 21 H 4.650922 5.195717 5.660481 6.069945 5.097413 22 C 4.814319 5.819588 6.560363 6.384984 5.857310 23 H 5.649042 6.346460 7.105487 6.963296 6.124704 24 H 5.420251 6.694048 7.396616 7.211629 6.868999 25 C 4.299473 5.277035 6.185460 5.604361 5.355789 26 H 4.339548 4.842661 5.818833 5.180603 4.649772 27 H 5.228473 6.248756 7.196629 6.469398 6.299887 28 C 3.157520 4.571154 5.438652 4.717391 5.072188 29 H 3.847636 5.433439 6.284616 5.424563 6.035480 30 H 2.738917 3.833676 4.794608 3.822722 4.321697 11 12 13 14 15 11 H 0.000000 12 H 1.770718 0.000000 13 C 2.181132 2.175218 0.000000 14 H 2.497478 2.526665 1.105079 0.000000 15 H 2.518735 3.088228 1.107422 1.769407 0.000000 16 C 3.498396 2.790469 1.537263 2.175830 2.174852 17 H 4.314965 3.849014 2.171590 2.619907 2.380181 18 H 3.929900 2.824719 2.178098 2.388742 3.061156 19 C 6.353505 5.301758 4.548603 5.120986 4.945656 20 H 7.256817 6.312068 5.427947 6.039319 5.669374 21 H 6.098608 5.182858 4.089841 4.501574 4.441627 22 C 6.942732 5.569367 5.327222 5.756417 5.968426 23 H 7.161773 5.775651 5.447989 5.669762 6.144277 24 H 7.965001 6.595767 6.365257 6.835128 6.944901 25 C 6.423873 4.851405 5.230268 5.695230 6.034441 26 H 5.669986 4.024760 4.555196 4.886499 5.477058 27 H 7.337645 5.684812 6.243516 6.634240 7.092099 28 C 6.125763 4.678790 5.263173 5.967728 5.955259 29 H 7.054258 5.594582 6.332522 7.040973 7.015253 30 H 5.314335 3.840999 4.786948 5.493602 5.540257 16 17 18 19 20 16 C 0.000000 17 H 1.109180 0.000000 18 H 1.110198 1.773832 0.000000 19 C 3.025134 2.825529 3.026793 0.000000 20 H 3.947748 3.564326 4.076262 1.103152 0.000000 21 H 2.607096 2.109629 2.591134 1.100754 1.765229 22 C 3.834075 3.914091 3.391290 1.578577 2.212603 23 H 4.003838 3.992338 3.343809 2.196051 2.840916 24 H 4.855998 4.853015 4.485142 2.182635 2.294566 25 C 3.940545 4.427828 3.398146 2.678027 3.468655 26 H 3.421536 4.059038 2.683305 3.061537 4.044374 27 H 4.991956 5.469722 4.348499 3.579348 4.225500 28 C 4.140396 4.763051 3.954368 3.160838 3.801705 29 H 5.239338 5.845411 5.033383 4.010182 4.472660 30 H 3.932842 4.760482 3.772106 3.806766 4.585845 21 22 23 24 25 21 H 0.000000 22 C 2.225867 0.000000 23 H 2.338194 1.102551 0.000000 24 H 2.967367 1.104872 1.773150 0.000000 25 C 3.347638 1.562218 2.174339 2.176705 0.000000 26 H 3.420280 2.176326 2.385480 3.056405 1.104926 27 H 4.251678 2.175931 2.561130 2.385574 1.101857 28 C 4.022579 2.677215 3.578671 3.065359 1.581123 29 H 4.958320 3.340632 4.249488 3.412740 2.232243 30 H 4.495840 3.469217 4.225358 4.047917 2.213270 26 27 28 29 30 26 H 0.000000 27 H 1.776780 0.000000 28 C 2.180647 2.198933 0.000000 29 H 2.978229 2.350947 1.100249 0.000000 30 H 2.290788 2.838476 1.102550 1.772009 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7563360 0.6301826 0.5640775 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6924156459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000030 0.000254 -0.000103 Rot= 1.000000 -0.000054 0.000044 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676436950185E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.65D-08 Max=5.96D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-09 NDo= 93 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 0.000266342 -0.000031849 -0.000152847 2 6 -0.000144515 -0.000208014 0.000270417 3 6 0.000047130 -0.000346938 0.000281426 4 6 -0.000013219 -0.000267035 0.000022381 5 1 0.000010402 0.000020827 -0.000022094 6 1 -0.000022423 -0.000024366 0.000028118 7 6 -0.000281581 0.000182481 -0.000045108 8 1 0.000007286 0.000015275 -0.000018161 9 1 -0.000049352 0.000028025 0.000001409 10 6 -0.000493341 0.000427485 -0.000291529 11 1 -0.000030538 0.000071024 -0.000072290 12 1 -0.000098016 0.000034383 -0.000017495 13 6 0.000176680 0.000234787 -0.000166097 14 1 0.000008301 0.000029995 -0.000030198 15 1 0.000069391 0.000025571 -0.000021450 16 6 0.000273391 -0.000363101 0.000512647 17 1 0.000073232 -0.000046151 0.000100153 18 1 -0.000022707 -0.000087231 0.000040084 19 6 -0.000259993 -0.000039318 -0.000124707 20 1 -0.000015208 -0.000012548 -0.000006354 21 1 -0.000035878 -0.000008388 -0.000036352 22 6 -0.000368274 0.000337577 0.000118269 23 1 -0.000091765 0.000006595 0.000002739 24 1 -0.000036769 0.000083241 0.000043758 25 6 0.000158533 0.000038193 -0.000103886 26 1 0.000011341 -0.000036548 -0.000014612 27 1 0.000019567 0.000029123 -0.000012968 28 6 0.000673591 -0.000084162 -0.000230752 29 1 0.000080639 0.000034383 -0.000030475 30 1 0.000087753 -0.000043315 -0.000024028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673591 RMS 0.000173937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.018518081 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.11940 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671354 -0.955618 -0.964909 2 6 0 -1.262650 -0.921054 -0.793934 3 6 0 -0.511144 0.155388 -0.478707 4 6 0 0.894025 0.177883 -0.875745 5 1 0 2.522162 -1.012366 -1.634804 6 1 0 -0.852724 -1.745853 -1.375745 7 6 0 -2.689814 -1.086622 -0.375168 8 1 0 -3.351167 -0.869201 -1.240349 9 1 0 -2.885346 -2.142672 -0.102667 10 6 0 -3.043968 -0.166860 0.802894 11 1 0 -4.130719 -0.191492 0.997383 12 1 0 -2.552929 -0.534526 1.724215 13 6 0 -2.584657 1.265446 0.503450 14 1 0 -2.872511 1.940278 1.329863 15 1 0 -3.108408 1.639378 -0.397799 16 6 0 -1.065218 1.333391 0.281345 17 1 0 -0.816147 2.272041 -0.254639 18 1 0 -0.546439 1.391353 1.261212 19 6 0 1.808892 1.346945 -0.648432 20 1 0 2.434739 1.592190 -1.523143 21 1 0 1.271566 2.269820 -0.381309 22 6 0 2.719215 0.853795 0.543222 23 1 0 2.775143 1.654326 1.299322 24 1 0 3.740911 0.715211 0.146232 25 6 0 2.293268 -0.465452 1.263571 26 1 0 1.468030 -0.226814 1.958512 27 1 0 3.141993 -0.816105 1.872522 28 6 0 1.801476 -1.654061 0.344176 29 1 0 2.534293 -2.474473 0.321122 30 1 0 0.861060 -2.070131 0.741820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939185 0.000000 3 C 2.496803 1.350132 0.000000 4 C 1.377322 2.421901 1.460357 0.000000 5 H 1.084368 3.878170 3.449804 2.154923 0.000000 6 H 2.676608 1.089420 2.129805 2.646109 3.463376 7 C 4.402811 1.496521 2.509963 3.833204 5.362545 8 H 5.030810 2.136323 3.113778 4.387593 5.888300 9 H 4.787074 2.145540 3.325556 4.501808 5.732903 10 C 5.097208 2.508338 2.856842 4.294702 6.135067 11 H 6.172401 3.459321 3.924347 5.375230 7.201602 12 H 5.025264 2.855748 3.081840 4.375935 6.104743 13 C 5.020242 2.865604 2.548787 3.896947 5.986664 14 H 5.856527 3.910165 3.468835 4.707180 6.827141 15 H 5.468249 3.181125 2.992416 4.287642 6.345490 16 C 3.779092 2.505539 1.507438 2.551997 4.695050 17 H 4.136415 3.268953 2.150221 2.774159 4.882262 18 H 3.922053 3.175502 2.134520 2.848514 4.856036 19 C 2.328276 3.820911 2.613653 1.501785 2.654812 20 H 2.717666 4.529771 3.439981 2.189335 2.608413 21 H 3.302101 4.095630 2.767374 2.182476 3.729341 22 C 2.578071 4.559970 3.459383 2.408660 2.874923 23 H 3.627245 5.226670 4.025902 3.232554 3.972951 24 H 2.882598 5.347607 4.334042 3.072119 2.764409 25 C 2.364987 4.133455 3.359420 2.635988 2.958392 26 H 3.019750 3.938850 3.162791 2.919979 3.826252 27 H 3.198947 5.149940 4.451683 3.687051 3.567078 28 C 1.489449 3.349845 3.049500 2.380692 2.201709 29 H 2.169207 4.251263 4.102509 3.340353 2.442038 30 H 2.193545 2.861654 2.885406 2.769688 3.086498 6 7 8 9 10 6 H 0.000000 7 C 2.193317 0.000000 8 H 2.651239 1.110494 0.000000 9 H 2.430997 1.108030 1.770040 0.000000 10 C 3.470048 1.535974 2.182315 2.179227 0.000000 11 H 4.335093 2.182055 2.464638 2.562844 1.104292 12 H 3.737347 2.175076 3.088338 2.456447 1.106855 13 C 3.949542 2.513016 2.860960 3.474630 1.533667 14 H 4.998742 3.478884 3.837744 4.326983 2.178790 15 H 4.183811 2.758044 2.657403 3.800100 2.169865 16 C 3.503262 2.987773 3.520302 3.942505 2.537365 17 H 4.171532 3.847827 4.155159 4.877947 3.468400 18 H 4.109674 3.662261 4.385705 4.451964 2.979217 19 C 4.144705 5.122039 5.646935 5.874620 5.286606 20 H 4.687395 5.895331 6.294054 6.653589 6.206524 21 H 4.650498 5.192135 5.653411 6.068578 5.095447 22 C 4.816571 5.819473 6.557391 6.388043 5.858622 23 H 5.646116 6.338965 7.095759 6.958729 6.117615 24 H 5.429064 6.698708 7.398009 7.220577 6.873415 25 C 4.301474 5.282275 6.188075 5.612283 5.365395 26 H 4.337125 4.844895 5.819797 5.183710 4.658022 27 H 5.231963 6.255819 7.200966 6.479967 6.311239 28 C 3.164069 4.583790 5.447610 4.733361 5.089254 29 H 3.857736 5.449977 6.297121 5.446299 6.055921 30 H 2.743410 3.850151 4.807711 3.841091 4.344584 11 12 13 14 15 11 H 0.000000 12 H 1.770700 0.000000 13 C 2.181042 2.175125 0.000000 14 H 2.497613 2.526321 1.105087 0.000000 15 H 2.518678 3.088261 1.107425 1.769464 0.000000 16 C 3.497896 2.790031 1.537089 2.175779 2.174739 17 H 4.315431 3.848258 2.171534 2.617126 2.382271 18 H 3.927094 2.819465 2.178161 2.390950 3.062273 19 C 6.352518 5.309884 4.542769 5.116761 4.932360 20 H 7.255330 6.320213 5.422930 6.035538 5.656422 21 H 6.094549 5.188867 4.081913 4.495563 4.425144 22 C 6.944098 5.578323 5.319972 5.750362 5.955154 23 H 7.154659 5.775808 5.432503 5.654971 6.123448 24 H 7.969262 6.607897 6.359494 6.829284 6.932764 25 C 6.435334 4.868531 5.231438 5.698878 6.030635 26 H 5.680758 4.039517 4.557227 4.892013 5.475277 27 H 7.351758 5.703808 6.245136 6.638252 7.088813 28 C 6.144650 4.703053 5.271342 5.978044 5.958542 29 H 7.077550 5.622446 6.342230 7.052738 7.020021 30 H 5.339706 3.870208 4.801652 5.510783 5.551204 16 17 18 19 20 16 C 0.000000 17 H 1.109224 0.000000 18 H 1.110239 1.773741 0.000000 19 C 3.020791 2.810998 3.032540 0.000000 20 H 3.946245 3.555216 4.084164 1.103154 0.000000 21 H 2.603184 2.091553 2.602829 1.100806 1.765203 22 C 3.823680 3.891888 3.386588 1.578582 2.212695 23 H 3.985932 3.961532 3.332194 2.195875 2.843598 24 H 4.847605 4.832307 4.481263 2.182492 2.293903 25 C 3.934467 4.412175 3.392885 2.678648 3.466941 26 H 3.415330 4.044722 2.676337 3.064157 4.045396 27 H 4.985258 5.452369 4.341786 3.579266 4.222634 28 C 4.140863 4.756553 3.953253 3.160911 3.798164 29 H 5.240028 5.838351 5.031828 4.008674 4.466427 30 H 3.937835 4.760295 3.772625 3.808883 4.584661 21 22 23 24 25 21 H 0.000000 22 C 2.226111 0.000000 23 H 2.337541 1.102572 0.000000 24 H 2.965261 1.104838 1.773207 0.000000 25 C 3.351301 1.562289 2.174153 2.176714 0.000000 26 H 3.427323 2.176288 2.383645 3.055775 1.104948 27 H 4.254549 2.175856 2.562453 2.384053 1.101868 28 C 4.025416 2.677911 3.578513 3.068231 1.581118 29 H 4.959456 3.340792 4.249926 3.414762 2.232144 30 H 4.501678 3.470091 4.224465 4.050481 2.213241 26 27 28 29 30 26 H 0.000000 27 H 1.776741 0.000000 28 C 2.180435 2.198863 0.000000 29 H 2.978244 2.350814 1.100286 0.000000 30 H 2.290539 2.837908 1.102550 1.772057 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574279 0.6297208 0.5634770 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6555356760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000028 0.000240 -0.000106 Rot= 1.000000 -0.000053 0.000045 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675494508176E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.93D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.63D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-09 NDo= 93 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 0.000224681 -0.000027253 -0.000132048 2 6 -0.000128367 -0.000175768 0.000237454 3 6 0.000041571 -0.000302846 0.000262973 4 6 -0.000014784 -0.000232406 0.000025890 5 1 0.000007431 0.000017791 -0.000019531 6 1 -0.000020036 -0.000019770 0.000022704 7 6 -0.000243078 0.000150062 -0.000031254 8 1 0.000006572 0.000008674 -0.000015276 9 1 -0.000040803 0.000024074 0.000004387 10 6 -0.000454358 0.000390179 -0.000278118 11 1 -0.000024887 0.000064443 -0.000069133 12 1 -0.000092251 0.000034310 -0.000018784 13 6 0.000156832 0.000209783 -0.000173317 14 1 0.000005626 0.000027553 -0.000032538 15 1 0.000067197 0.000019268 -0.000020051 16 6 0.000239979 -0.000334576 0.000496480 17 1 0.000065812 -0.000048070 0.000100575 18 1 -0.000028084 -0.000082776 0.000033822 19 6 -0.000230595 -0.000033873 -0.000110277 20 1 -0.000014517 -0.000010255 -0.000006163 21 1 -0.000032259 -0.000007826 -0.000030769 22 6 -0.000311562 0.000293786 0.000088886 23 1 -0.000078400 0.000004131 0.000000254 24 1 -0.000033591 0.000072850 0.000036343 25 6 0.000161994 0.000036504 -0.000098929 26 1 0.000013921 -0.000031576 -0.000012336 27 1 0.000019579 0.000025794 -0.000013805 28 6 0.000589675 -0.000066834 -0.000200388 29 1 0.000069183 0.000030587 -0.000026963 30 1 0.000077516 -0.000035961 -0.000020087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589675 RMS 0.000156371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.021529508 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.29475 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674662 -0.956082 -0.966961 2 6 0 -1.264460 -0.923669 -0.790443 3 6 0 -0.510521 0.150755 -0.474675 4 6 0 0.893670 0.174513 -0.875338 5 1 0 2.524096 -1.009293 -1.638909 6 1 0 -0.856084 -1.749393 -1.372024 7 6 0 -2.693420 -1.084488 -0.375621 8 1 0 -3.350808 -0.867802 -1.244082 9 1 0 -2.892568 -2.139357 -0.101146 10 6 0 -3.050951 -0.161005 0.798507 11 1 0 -4.139176 -0.179979 0.985417 12 1 0 -2.568278 -0.529826 1.723781 13 6 0 -2.582564 1.268676 0.500701 14 1 0 -2.872531 1.945849 1.324462 15 1 0 -3.098104 1.644373 -0.404544 16 6 0 -1.061458 1.328010 0.289001 17 1 0 -0.802508 2.268578 -0.238970 18 1 0 -0.548454 1.375974 1.272485 19 6 0 1.805348 1.346493 -0.650132 20 1 0 2.432101 1.590479 -1.524543 21 1 0 1.265705 2.269127 -0.386598 22 6 0 2.714546 0.858154 0.544357 23 1 0 2.761668 1.658162 1.301640 24 1 0 3.738673 0.727576 0.151026 25 6 0 2.295879 -0.464958 1.262037 26 1 0 1.469462 -0.232104 1.957570 27 1 0 3.146617 -0.811934 1.870306 28 6 0 1.810288 -1.654999 0.341208 29 1 0 2.548075 -2.470936 0.316264 30 1 0 0.872789 -2.077322 0.739148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.944595 0.000000 3 C 2.498491 1.350007 0.000000 4 C 1.377166 2.422960 1.460427 0.000000 5 H 1.084382 3.883346 3.451095 2.154698 0.000000 6 H 2.682926 1.089416 2.129604 2.647593 3.470532 7 C 4.409796 1.496619 2.510116 3.834321 5.368801 8 H 5.033878 2.135827 3.113948 4.386112 5.889856 9 H 4.796807 2.145639 3.325400 4.504327 5.742997 10 C 5.106901 2.509576 2.858666 4.298182 6.143430 11 H 6.181814 3.459877 3.925352 5.377510 7.209302 12 H 5.042253 2.859437 3.087193 4.385954 6.121262 13 C 5.022703 2.865454 2.548425 3.895495 5.987074 14 H 5.860783 3.910607 3.469632 4.707550 6.829203 15 H 5.464244 3.178995 2.988544 4.279766 6.338354 16 C 3.779003 2.505288 1.507535 2.551229 4.694254 17 H 4.130953 3.272303 2.150811 2.768952 4.875507 18 H 3.923754 3.171229 2.134284 2.852433 4.858629 19 C 2.327941 3.820607 2.612244 1.501803 2.654055 20 H 2.714699 4.530387 3.440066 2.189338 2.603913 21 H 3.302430 4.093748 2.765907 2.182817 3.728253 22 C 2.580095 4.559503 3.455415 2.408005 2.879285 23 H 3.628003 5.220380 4.016814 3.229530 3.977259 24 H 2.888726 5.352038 4.333575 3.074629 2.774127 25 C 2.365491 4.135106 3.357253 2.635049 2.960385 26 H 3.019790 3.937533 3.159546 2.919288 3.827654 27 H 3.199611 5.152637 4.449760 3.686110 3.569464 28 C 1.489357 3.357015 3.051650 2.380606 2.201663 29 H 2.168940 4.260781 4.105345 3.339966 2.441245 30 H 2.193397 2.870261 2.889852 2.770878 3.085881 6 7 8 9 10 6 H 0.000000 7 C 2.193336 0.000000 8 H 2.649003 1.110557 0.000000 9 H 2.431969 1.108036 1.770067 0.000000 10 C 3.471545 1.535977 2.182119 2.179067 0.000000 11 H 4.335814 2.181919 2.462781 2.563944 1.104323 12 H 3.742053 2.175039 3.087845 2.454814 1.106858 13 C 3.949250 2.513485 2.863390 3.474623 1.533644 14 H 4.999191 3.479267 3.839635 4.326853 2.178829 15 H 4.180948 2.758857 2.660772 3.801435 2.170011 16 C 3.503083 2.987501 3.523216 3.940534 2.536699 17 H 4.175018 3.851918 4.164248 4.880291 3.469111 18 H 4.105604 3.656638 4.384156 4.442891 2.974803 19 C 4.145944 5.120931 5.642855 5.875623 5.287224 20 H 4.689368 5.894611 6.289979 6.655061 6.207102 21 H 4.649899 5.188596 5.646928 6.066915 5.093480 22 C 4.818839 5.819476 6.554841 6.390733 5.860395 23 H 5.643407 6.331928 7.086858 6.954088 6.111387 24 H 5.437540 6.703189 7.399479 7.228848 6.878067 25 C 4.303827 5.287612 6.190960 5.619774 5.375484 26 H 4.335496 4.847671 5.821484 5.186832 4.667185 27 H 5.235757 6.262946 7.205488 6.490025 6.323157 28 C 3.170743 4.595945 5.456164 4.748382 5.106152 29 H 3.867718 5.465731 6.308846 5.466697 6.075972 30 H 2.748379 3.866041 4.820260 3.858478 4.367096 11 12 13 14 15 11 H 0.000000 12 H 1.770676 0.000000 13 C 2.180961 2.175026 0.000000 14 H 2.497696 2.526062 1.105091 0.000000 15 H 2.518747 3.088304 1.107428 1.769529 0.000000 16 C 3.497338 2.789381 1.536913 2.175750 2.174630 17 H 4.316006 3.847258 2.171524 2.614090 2.384702 18 H 3.923861 2.813437 2.178249 2.393490 3.063524 19 C 6.351574 5.318330 4.536986 5.112807 4.918626 20 H 7.253696 6.328593 5.417752 6.031769 5.642736 21 H 6.090426 5.194927 4.073988 4.489681 4.408341 22 C 6.945916 5.588001 5.313173 5.745178 5.941839 23 H 7.148455 5.777007 5.417935 5.641585 6.103129 24 H 7.973730 6.620592 6.353983 6.824160 6.920310 25 C 6.447298 4.886454 5.233003 5.703362 6.026758 26 H 5.692505 4.055445 4.560014 4.898694 5.473884 27 H 7.366490 5.723729 6.247261 6.643301 7.085543 28 C 6.163344 4.727511 5.279249 5.988463 5.961067 29 H 7.100393 5.650317 6.351549 7.064518 7.023864 30 H 5.364732 3.899383 4.815810 5.527741 5.561208 16 17 18 19 20 16 C 0.000000 17 H 1.109269 0.000000 18 H 1.110277 1.773635 0.000000 19 C 3.016768 2.796463 3.039359 0.000000 20 H 3.944970 3.546155 4.093053 1.103152 0.000000 21 H 2.599582 2.073476 2.615617 1.100872 1.765208 22 C 3.813683 3.869440 3.383116 1.578582 2.212787 23 H 3.968719 3.930577 3.322256 2.195700 2.846139 24 H 4.839506 4.811352 4.478565 2.182352 2.293309 25 C 3.928516 4.396048 3.388121 2.679247 3.465315 26 H 3.409345 4.029894 2.669689 3.066740 4.046430 27 H 4.978733 5.434537 4.335652 3.579164 4.219849 28 C 4.141014 4.749502 3.951929 3.160970 3.794840 29 H 5.240369 5.830754 5.030066 4.007284 4.460618 30 H 3.942110 4.759221 3.772219 3.810810 4.583506 21 22 23 24 25 21 H 0.000000 22 C 2.226356 0.000000 23 H 2.336949 1.102593 0.000000 24 H 2.963273 1.104806 1.773257 0.000000 25 C 3.354769 1.562361 2.173975 2.176726 0.000000 26 H 3.434064 2.176250 2.381837 3.055144 1.104966 27 H 4.257274 2.175780 2.563775 2.382550 1.101880 28 C 4.028032 2.678599 3.578351 3.071075 1.581115 29 H 4.960513 3.341044 4.250416 3.416914 2.232048 30 H 4.507029 3.470884 4.223518 4.052978 2.213214 26 27 28 29 30 26 H 0.000000 27 H 1.776701 0.000000 28 C 2.180234 2.198789 0.000000 29 H 2.978197 2.350656 1.100320 0.000000 30 H 2.290284 2.837432 1.102551 1.772103 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586697 0.6292399 0.5628607 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6188158068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000025 0.000226 -0.000110 Rot= 1.000000 -0.000051 0.000045 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674647066468E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.42D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.44D-09 NDo= 93 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 0.000186788 -0.000022913 -0.000112136 2 6 -0.000113289 -0.000146718 0.000207034 3 6 0.000035952 -0.000262001 0.000244965 4 6 -0.000016204 -0.000200201 0.000029627 5 1 0.000004850 0.000015058 -0.000017037 6 1 -0.000017728 -0.000015676 0.000017990 7 6 -0.000209069 0.000121416 -0.000020197 8 1 0.000005970 0.000003141 -0.000012564 9 1 -0.000033337 0.000020642 0.000006662 10 6 -0.000416987 0.000353614 -0.000264548 11 1 -0.000019314 0.000058041 -0.000065887 12 1 -0.000086638 0.000033971 -0.000020310 13 6 0.000138587 0.000186238 -0.000176670 14 1 0.000003677 0.000024861 -0.000034331 15 1 0.000064858 0.000013485 -0.000017710 16 6 0.000207248 -0.000305937 0.000476550 17 1 0.000057915 -0.000050465 0.000100171 18 1 -0.000033104 -0.000077749 0.000026683 19 6 -0.000203481 -0.000028466 -0.000095857 20 1 -0.000013970 -0.000008022 -0.000006002 21 1 -0.000028919 -0.000007174 -0.000025328 22 6 -0.000257022 0.000252757 0.000061467 23 1 -0.000065533 0.000002350 -0.000001681 24 1 -0.000029985 0.000062884 0.000029102 25 6 0.000165007 0.000035083 -0.000093630 26 1 0.000016104 -0.000026799 -0.000010178 27 1 0.000019538 0.000022713 -0.000014440 28 6 0.000511637 -0.000051562 -0.000171722 29 1 0.000058723 0.000026746 -0.000023662 30 1 0.000067724 -0.000029315 -0.000016360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511637 RMS 0.000140011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.025391525 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.47011 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677711 -0.956519 -0.968899 2 6 0 -1.266239 -0.926112 -0.787064 3 6 0 -0.509926 0.146263 -0.470503 4 6 0 0.893262 0.171295 -0.874813 5 1 0 2.525698 -1.006402 -1.642946 6 1 0 -0.859409 -1.752513 -1.368771 7 6 0 -2.696857 -1.082595 -0.375976 8 1 0 -3.350459 -0.867329 -1.247720 9 1 0 -2.899107 -2.136258 -0.099094 10 6 0 -3.058101 -0.155107 0.793857 11 1 0 -4.147777 -0.168407 0.972815 12 1 0 -2.584134 -0.524813 1.723272 13 6 0 -2.580585 1.271857 0.497613 14 1 0 -2.873080 1.951595 1.318362 15 1 0 -3.087386 1.649005 -0.411956 16 6 0 -1.057823 1.322472 0.297134 17 1 0 -0.788601 2.265063 -0.222119 18 1 0 -0.551186 1.359872 1.284406 19 6 0 1.801861 1.346088 -0.651763 20 1 0 2.429236 1.589037 -1.526010 21 1 0 1.259922 2.268377 -0.391415 22 6 0 2.710299 0.862326 0.545156 23 1 0 2.749230 1.661766 1.303532 24 1 0 3.736569 0.739422 0.155036 25 6 0 2.298839 -0.464432 1.260420 26 1 0 1.471609 -0.237092 1.956834 27 1 0 3.151709 -0.807916 1.867705 28 6 0 1.818792 -1.655799 0.338399 29 1 0 2.561167 -2.467545 0.311547 30 1 0 0.884134 -2.083907 0.736849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.949717 0.000000 3 C 2.500056 1.349892 0.000000 4 C 1.377018 2.423932 1.460489 0.000000 5 H 1.084394 3.888157 3.452284 2.154495 0.000000 6 H 2.688955 1.089419 2.129407 2.648941 3.477183 7 C 4.416367 1.496713 2.510318 3.835366 5.374579 8 H 5.036684 2.135330 3.114493 4.384856 5.891075 9 H 4.805788 2.145696 3.325061 4.506506 5.752265 10 C 5.116393 2.510882 2.860530 4.301658 6.151546 11 H 6.190935 3.460426 3.926340 5.379702 7.216627 12 H 5.059395 2.863507 3.092787 4.396236 6.137893 13 C 5.024878 2.865130 2.547909 3.893893 5.987201 14 H 5.865014 3.911004 3.470412 4.707952 6.831244 15 H 5.459404 3.176242 2.984119 4.271232 6.330342 16 C 3.778860 2.505006 1.507623 2.550568 4.693525 17 H 4.125404 3.275805 2.151434 2.763789 4.868860 18 H 3.925688 3.166703 2.134070 2.856811 4.861672 19 C 2.327657 3.820267 2.610899 1.501813 2.653411 20 H 2.712014 4.530844 3.440111 2.189353 2.599862 21 H 3.302725 4.091795 2.764414 2.183086 3.727291 22 C 2.582014 4.559186 3.451689 2.407376 2.883403 23 H 3.628706 5.214566 4.008247 3.226656 3.981309 24 H 2.894537 5.356271 4.333111 3.076971 2.783316 25 C 2.365969 4.137042 3.355324 2.634201 2.962217 26 H 3.019927 3.936945 3.156803 2.918816 3.829015 27 H 3.200168 5.155583 4.448061 3.685220 3.571548 28 C 1.489270 3.364005 3.053633 2.380496 2.201627 29 H 2.168694 4.269895 4.107944 3.339586 2.440541 30 H 2.193249 2.878699 2.893918 2.771908 3.085315 6 7 8 9 10 6 H 0.000000 7 C 2.193319 0.000000 8 H 2.646419 1.110618 0.000000 9 H 2.433045 1.108050 1.770096 0.000000 10 C 3.473171 1.535982 2.181919 2.178899 0.000000 11 H 4.336563 2.181776 2.460687 2.565269 1.104353 12 H 3.747353 2.175010 3.087291 2.452954 1.106860 13 C 3.948753 2.513985 2.866184 3.474588 1.533626 14 H 4.999597 3.479676 3.841744 4.326708 2.178883 15 H 4.177284 2.759610 2.664516 3.802835 2.170176 16 C 3.502876 2.987283 3.526753 3.938292 2.535959 17 H 4.178605 3.856414 4.174548 4.882724 3.469879 18 H 4.101377 3.650537 4.382695 4.432802 2.969920 19 C 4.147021 5.119866 5.639218 5.876332 5.287971 20 H 4.691041 5.893812 6.286179 6.656211 6.207631 21 H 4.649123 5.185109 5.641057 6.064964 5.091510 22 C 4.821132 5.819669 6.552778 6.393121 5.862718 23 H 5.640991 6.325514 7.078942 6.949536 6.106217 24 H 5.445616 6.707510 7.401036 7.236457 6.883009 25 C 4.306545 5.293099 6.194163 5.626892 5.386109 26 H 4.334719 4.851081 5.823976 5.190070 4.677340 27 H 5.239858 6.270190 7.210243 6.499628 6.335697 28 C 3.177506 4.607601 5.464304 4.762437 5.122851 29 H 3.877510 5.480657 6.319757 5.485706 6.095586 30 H 2.753798 3.881302 4.832221 3.874849 4.389162 11 12 13 14 15 11 H 0.000000 12 H 1.770647 0.000000 13 C 2.180886 2.174920 0.000000 14 H 2.497732 2.525874 1.105091 0.000000 15 H 2.518929 3.088357 1.107431 1.769601 0.000000 16 C 3.496725 2.788541 1.536737 2.175744 2.174526 17 H 4.316678 3.846023 2.171562 2.610824 2.387463 18 H 3.920229 2.806692 2.178360 2.396348 3.064891 19 C 6.350680 5.327102 4.531271 5.109120 4.904488 20 H 7.251885 6.337197 5.412389 6.027972 5.628306 21 H 6.086235 5.201017 4.066070 4.483904 4.391257 22 C 6.948274 5.598494 5.306923 5.740948 5.928582 23 H 7.143361 5.779453 5.404486 5.629795 6.083515 24 H 7.978460 6.633923 6.348801 6.819835 6.907618 25 C 6.459815 4.905232 5.235012 5.708703 6.022863 26 H 5.705305 4.072638 4.563609 4.906559 5.472930 27 H 7.381890 5.744642 6.249945 6.649419 7.082346 28 C 6.181809 4.752132 5.286874 5.998940 5.962831 29 H 7.122728 5.678143 6.360453 7.076265 7.026777 30 H 5.389337 3.928447 4.829355 5.544376 5.570221 16 17 18 19 20 16 C 0.000000 17 H 1.109316 0.000000 18 H 1.110309 1.773515 0.000000 19 C 3.013097 2.782014 3.047256 0.000000 20 H 3.943917 3.537175 4.102909 1.103145 0.000000 21 H 2.596300 2.055509 2.629424 1.100953 1.765248 22 C 3.804207 3.846905 3.381024 1.578575 2.212878 23 H 3.952418 3.899721 3.314249 2.195527 2.848507 24 H 4.831803 4.790301 4.477194 2.182215 2.292789 25 C 3.922770 4.379537 3.383976 2.679816 3.463803 26 H 3.403655 4.014618 2.663484 3.069251 4.047468 27 H 4.972465 5.416328 4.330239 3.579042 4.217185 28 C 4.140859 4.741923 3.950442 3.161018 3.791784 29 H 5.240374 5.822656 5.028152 4.006034 4.455320 30 H 3.945626 4.757226 3.770885 3.812523 4.582400 21 22 23 24 25 21 H 0.000000 22 C 2.226598 0.000000 23 H 2.336420 1.102612 0.000000 24 H 2.961434 1.104775 1.773302 0.000000 25 C 3.357998 1.562431 2.173805 2.176742 0.000000 26 H 3.440415 2.176214 2.380080 3.054521 1.104982 27 H 4.259819 2.175704 2.565075 2.381081 1.101891 28 C 4.030400 2.679270 3.578189 3.073853 1.581114 29 H 4.961487 3.341385 4.250954 3.419166 2.231958 30 H 4.511826 3.471587 4.222532 4.055376 2.213191 26 27 28 29 30 26 H 0.000000 27 H 1.776660 0.000000 28 C 2.180045 2.198716 0.000000 29 H 2.978091 2.350476 1.100352 0.000000 30 H 2.290025 2.837056 1.102553 1.772145 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7600761 0.6287330 0.5622233 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5817411850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000022 0.000211 -0.000115 Rot= 1.000000 -0.000049 0.000044 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673888265603E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.63D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 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 0.000152746 -0.000018879 -0.000093201 2 6 -0.000099393 -0.000120926 0.000179352 3 6 0.000030272 -0.000224540 0.000227433 4 6 -0.000017478 -0.000170639 0.000033569 5 1 0.000002645 0.000012640 -0.000014633 6 1 -0.000015524 -0.000012094 0.000014008 7 6 -0.000179478 0.000096711 -0.000011983 8 1 0.000005526 -0.000001311 -0.000010023 9 1 -0.000026948 0.000017769 0.000008206 10 6 -0.000381276 0.000317938 -0.000250742 11 1 -0.000013843 0.000051843 -0.000062539 12 1 -0.000081170 0.000033365 -0.000022049 13 6 0.000121807 0.000164180 -0.000176064 14 1 0.000002412 0.000021944 -0.000035505 15 1 0.000062305 0.000008279 -0.000014504 16 6 0.000175349 -0.000277183 0.000452758 17 1 0.000049602 -0.000053133 0.000098796 18 1 -0.000037603 -0.000072130 0.000018851 19 6 -0.000178632 -0.000023311 -0.000081638 20 1 -0.000013543 -0.000005914 -0.000005849 21 1 -0.000025820 -0.000006457 -0.000020115 22 6 -0.000205278 0.000214646 0.000036301 23 1 -0.000053319 0.000001226 -0.000003067 24 1 -0.000026022 0.000053433 0.000022139 25 6 0.000167393 0.000033787 -0.000088014 26 1 0.000017878 -0.000022280 -0.000008181 27 1 0.000019404 0.000019885 -0.000014864 28 6 0.000440142 -0.000038389 -0.000144961 29 1 0.000049324 0.000022955 -0.000020598 30 1 0.000058522 -0.000023416 -0.000012882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452758 RMS 0.000124881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.030269509 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.64545 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680485 -0.956925 -0.970697 2 6 0 -1.267988 -0.928381 -0.783799 3 6 0 -0.509371 0.141921 -0.466186 4 6 0 0.892792 0.168245 -0.874139 5 1 0 2.526956 -1.003689 -1.646884 6 1 0 -0.862679 -1.755214 -1.365970 7 6 0 -2.700138 -1.080941 -0.376262 8 1 0 -3.350122 -0.867753 -1.251292 9 1 0 -2.904991 -2.133378 -0.096562 10 6 0 -3.065428 -0.149189 0.788928 11 1 0 -4.156525 -0.156811 0.959556 12 1 0 -2.600509 -0.519524 1.722656 13 6 0 -2.578740 1.274975 0.494209 14 1 0 -2.874143 1.957476 1.311611 15 1 0 -3.076309 1.653285 -0.419966 16 6 0 -1.054356 1.316794 0.305709 17 1 0 -0.774537 2.261472 -0.204163 18 1 0 -0.554668 1.343133 1.296903 19 6 0 1.798436 1.345739 -0.653299 20 1 0 2.426090 1.587910 -1.527546 21 1 0 1.254226 2.267565 -0.395660 22 6 0 2.706561 0.866289 0.545574 23 1 0 2.738037 1.665132 1.304950 24 1 0 3.734654 0.750646 0.158128 25 6 0 2.302196 -0.463870 1.258717 26 1 0 1.474539 -0.241721 1.956317 27 1 0 3.157321 -0.804065 1.864703 28 6 0 1.826967 -1.656459 0.335777 29 1 0 2.573519 -2.464336 0.306990 30 1 0 0.895059 -2.089843 0.734971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.954529 0.000000 3 C 2.501492 1.349787 0.000000 4 C 1.376877 2.424814 1.460540 0.000000 5 H 1.084403 3.892581 3.453368 2.154311 0.000000 6 H 2.694659 1.089427 2.129215 2.650145 3.483293 7 C 4.422510 1.496802 2.510566 3.836339 5.379866 8 H 5.039216 2.134833 3.115398 4.383818 5.891946 9 H 4.814015 2.145714 3.324546 4.508353 5.760707 10 C 5.125662 2.512250 2.862427 4.305120 6.159392 11 H 6.199737 3.460961 3.927304 5.381793 7.223548 12 H 5.076650 2.867942 3.098613 4.406759 6.154601 13 C 5.026761 2.864639 2.547246 3.892141 5.987046 14 H 5.869182 3.911349 3.471160 4.708360 6.833232 15 H 5.453769 3.172917 2.979183 4.262087 6.321505 16 C 3.778673 2.504691 1.507700 2.550018 4.692873 17 H 4.119804 3.279426 2.152084 2.758705 4.862363 18 H 3.927873 3.161949 2.133881 2.861630 4.865168 19 C 2.327427 3.819897 2.609629 1.501817 2.652879 20 H 2.709648 4.531125 3.440101 2.189382 2.596306 21 H 3.302984 4.089779 2.762899 2.183283 3.726461 22 C 2.583799 4.559070 3.448273 2.406784 2.887204 23 H 3.629348 5.209359 4.000344 3.223977 3.985033 24 H 2.899940 5.360297 4.332674 3.079114 2.791826 25 C 2.366414 4.139306 3.353681 2.633450 2.963856 26 H 3.020156 3.937155 3.154616 2.918558 3.830305 27 H 3.200610 5.158815 4.446634 3.684390 3.573297 28 C 1.489187 3.370800 3.055452 2.380362 2.201599 29 H 2.168474 4.278569 4.110302 3.339220 2.439935 30 H 2.193103 2.886940 2.897580 2.772760 3.084810 6 7 8 9 10 6 H 0.000000 7 C 2.193268 0.000000 8 H 2.643504 1.110678 0.000000 9 H 2.434223 1.108070 1.770127 0.000000 10 C 3.474911 1.535990 2.181716 2.178724 0.000000 11 H 4.337325 2.181625 2.458368 2.566815 1.104385 12 H 3.753211 2.174988 3.086673 2.450875 1.106863 13 C 3.948060 2.514518 2.869336 3.474525 1.533613 14 H 4.999950 3.480111 3.844080 4.326545 2.178950 15 H 4.172882 2.760327 2.668653 3.804307 2.170358 16 C 3.502640 2.987108 3.530870 3.935779 2.535156 17 H 4.182264 3.861254 4.185949 4.885194 3.470691 18 H 4.097013 3.643989 4.381310 4.421752 2.964621 19 C 4.147932 5.118857 5.636027 5.876771 5.288856 20 H 4.692396 5.892914 6.282613 6.657035 6.208086 21 H 4.648176 5.181686 5.635810 6.062743 5.089535 22 C 4.823459 5.820128 6.551263 6.395300 5.865686 23 H 5.638948 6.319900 7.072169 6.945263 6.102315 24 H 5.453226 6.711694 7.402684 7.243435 6.888304 25 C 4.309638 5.298800 6.197739 5.633723 5.397324 26 H 4.334840 4.855218 5.827352 5.193550 4.688566 27 H 5.244266 6.277612 7.215282 6.508860 6.348917 28 C 3.184319 4.618755 5.472029 4.775542 5.139332 29 H 3.887043 5.494731 6.329838 5.503313 6.114727 30 H 2.759632 3.895916 4.843584 3.890208 4.410726 11 12 13 14 15 11 H 0.000000 12 H 1.770613 0.000000 13 C 2.180818 2.174807 0.000000 14 H 2.497730 2.525740 1.105087 0.000000 15 H 2.519205 3.088416 1.107434 1.769679 0.000000 16 C 3.496066 2.787542 1.536563 2.175761 2.174425 17 H 4.317427 3.844573 2.171646 2.607361 2.390527 18 H 3.916249 2.799325 2.178492 2.399499 3.066351 19 C 6.349844 5.336205 4.525644 5.105692 4.890008 20 H 7.249865 6.346005 5.406823 6.024106 5.613145 21 H 6.081977 5.207121 4.058169 4.478210 4.373954 22 C 6.951264 5.609901 5.301327 5.737749 5.915507 23 H 7.139591 5.783362 5.392369 5.619793 6.064825 24 H 7.983513 6.647960 6.344038 6.816389 6.894793 25 C 6.472933 4.924921 5.237517 5.714910 6.019023 26 H 5.719233 4.091184 4.568062 4.915602 5.472475 27 H 7.398011 5.766605 6.253243 6.656618 7.079295 28 C 6.200018 4.776881 5.294210 6.009427 5.963864 29 H 7.144509 5.705871 6.368930 7.087927 7.028785 30 H 5.413460 3.957324 4.842235 5.560592 5.578230 16 17 18 19 20 16 C 0.000000 17 H 1.109362 0.000000 18 H 1.110336 1.773383 0.000000 19 C 3.009810 2.767757 3.056206 0.000000 20 H 3.943074 3.528319 4.113678 1.103134 0.000000 21 H 2.593345 2.037790 2.644134 1.101048 1.765322 22 C 3.795391 3.824485 3.380457 1.578563 2.212969 23 H 3.937266 3.869266 3.308422 2.195359 2.850668 24 H 4.824616 4.769345 4.477291 2.182083 2.292346 25 C 3.917324 4.362773 3.380590 2.680347 3.462429 26 H 3.398350 3.998998 2.657869 3.071650 4.048494 27 H 4.966560 5.397891 4.325704 3.578904 4.214689 28 C 4.140430 4.733871 3.948860 3.161056 3.789044 29 H 5.240078 5.814122 5.026162 4.004945 4.450614 30 H 3.948374 4.754310 3.768660 3.814001 4.581365 21 22 23 24 25 21 H 0.000000 22 C 2.226831 0.000000 23 H 2.335957 1.102630 0.000000 24 H 2.959771 1.104746 1.773340 0.000000 25 C 3.360943 1.562500 2.173647 2.176760 0.000000 26 H 3.446281 2.176180 2.378402 3.053915 1.104994 27 H 4.262150 2.175630 2.566331 2.379672 1.101903 28 C 4.032493 2.679917 3.578032 3.076521 1.581117 29 H 4.962373 3.341809 4.251529 3.421477 2.231875 30 H 4.516009 3.472193 4.221526 4.057638 2.213173 26 27 28 29 30 26 H 0.000000 27 H 1.776620 0.000000 28 C 2.179872 2.198643 0.000000 29 H 2.977928 2.350276 1.100379 0.000000 30 H 2.289769 2.836785 1.102556 1.772185 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616614 0.6281917 0.5615581 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5436102596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000019 0.000196 -0.000122 Rot= 1.000000 -0.000048 0.000044 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673211827696E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.62D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.29D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 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 0.000122580 -0.000015205 -0.000075353 2 6 -0.000086769 -0.000098373 0.000154491 3 6 0.000024552 -0.000190543 0.000210343 4 6 -0.000018577 -0.000143882 0.000037640 5 1 0.000000787 0.000010536 -0.000012339 6 1 -0.000013444 -0.000009023 0.000010758 7 6 -0.000154118 0.000075993 -0.000006544 8 1 0.000005261 -0.000004688 -0.000007652 9 1 -0.000021608 0.000015456 0.000009019 10 6 -0.000347178 0.000283301 -0.000236562 11 1 -0.000008502 0.000045870 -0.000059054 12 1 -0.000075823 0.000032491 -0.000023954 13 6 0.000106324 0.000143599 -0.000171571 14 1 0.000001742 0.000018862 -0.000035993 15 1 0.000059462 0.000003703 -0.000010589 16 6 0.000144508 -0.000248394 0.000425158 17 1 0.000041004 -0.000055784 0.000096312 18 1 -0.000041393 -0.000065932 0.000010607 19 6 -0.000155985 -0.000018590 -0.000067809 20 1 -0.000013216 -0.000003999 -0.000005664 21 1 -0.000022917 -0.000005715 -0.000015222 22 6 -0.000156987 0.000179605 0.000013686 23 1 -0.000041921 0.000000693 -0.000003943 24 1 -0.000021825 0.000044594 0.000015576 25 6 0.000168953 0.000032467 -0.000082121 26 1 0.000019246 -0.000018088 -0.000006386 27 1 0.000019139 0.000017310 -0.000015078 28 6 0.000375647 -0.000027305 -0.000120270 29 1 0.000041012 0.000019313 -0.000017794 30 1 0.000050048 -0.000018274 -0.000009692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425158 RMS 0.000110968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 41 Maximum DWI gradient std dev = 0.036297296 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.82079 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682972 -0.957297 -0.972326 2 6 0 -1.269707 -0.930478 -0.780646 3 6 0 -0.508871 0.137737 -0.461721 4 6 0 0.892254 0.165371 -0.873282 5 1 0 2.527862 -1.001149 -1.650692 6 1 0 -0.865871 -1.757510 -1.363585 7 6 0 -2.703280 -1.079515 -0.376516 8 1 0 -3.349793 -0.869011 -1.254835 9 1 0 -2.910275 -2.130708 -0.093628 10 6 0 -3.072939 -0.143278 0.783706 11 1 0 -4.165418 -0.145235 0.945631 12 1 0 -2.617403 -0.514008 1.721895 13 6 0 -2.577051 1.278019 0.490523 14 1 0 -2.875691 1.963437 1.304289 15 1 0 -3.064950 1.657236 -0.428478 16 6 0 -1.051110 1.310999 0.314676 17 1 0 -0.760456 2.257787 -0.185226 18 1 0 -0.558920 1.325884 1.309874 19 6 0 1.795077 1.345451 -0.654708 20 1 0 2.422609 1.587139 -1.529157 21 1 0 1.248633 2.266688 -0.399232 22 6 0 2.703421 0.870015 0.545572 23 1 0 2.728302 1.668257 1.305848 24 1 0 3.732990 0.761143 0.160165 25 6 0 2.306001 -0.463265 1.256930 26 1 0 1.478319 -0.245936 1.956031 27 1 0 3.163503 -0.800392 1.861290 28 6 0 1.834805 -1.656981 0.333368 29 1 0 2.585099 -2.461344 0.302609 30 1 0 0.905540 -2.095100 0.733566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.959015 0.000000 3 C 2.502797 1.349692 0.000000 4 C 1.376745 2.425601 1.460582 0.000000 5 H 1.084409 3.896601 3.454340 2.154147 0.000000 6 H 2.700004 1.089441 2.129030 2.651202 3.488830 7 C 4.428220 1.496885 2.510855 3.837236 5.384655 8 H 5.041461 2.134337 3.116634 4.382978 5.892452 9 H 4.821506 2.145696 3.323864 4.509885 5.768334 10 C 5.134682 2.513668 2.864350 4.308553 6.166944 11 H 6.208194 3.461472 3.928237 5.383769 7.230040 12 H 5.093972 2.872707 3.104651 4.417487 6.171337 13 C 5.028355 2.863997 2.546444 3.890248 5.986614 14 H 5.873250 3.911634 3.471859 4.708744 6.835134 15 H 5.447414 3.169099 2.973806 4.252409 6.311922 16 C 3.778458 2.504343 1.507766 2.549583 4.692307 17 H 4.114198 3.283122 2.152755 2.753739 4.856057 18 H 3.930322 3.157002 2.133717 2.866857 4.869113 19 C 2.327251 3.819505 2.608447 1.501817 2.652450 20 H 2.707633 4.531209 3.440023 2.189425 2.593277 21 H 3.303205 4.087711 2.761368 2.183406 3.725767 22 C 2.585421 4.559208 3.445242 2.406241 2.890615 23 H 3.629921 5.204897 3.993255 3.221544 3.988363 24 H 2.904849 5.364111 4.332294 3.081029 2.799502 25 C 2.366815 4.141943 3.352383 2.632806 2.965267 26 H 3.020462 3.938229 3.153039 2.918503 3.831493 27 H 3.200932 5.162373 4.445537 3.683633 3.574684 28 C 1.489109 3.377400 3.057123 2.380205 2.201576 29 H 2.168283 4.286784 4.112429 3.338873 2.439433 30 H 2.192957 2.894975 2.900833 2.773421 3.084371 6 7 8 9 10 6 H 0.000000 7 C 2.193184 0.000000 8 H 2.640290 1.110737 0.000000 9 H 2.435499 1.108097 1.770157 0.000000 10 C 3.476745 1.536002 2.181510 2.178544 0.000000 11 H 4.338078 2.181468 2.455839 2.568569 1.104416 12 H 3.759568 2.174972 3.085992 2.448595 1.106866 13 C 3.947187 2.515086 2.872828 3.474433 1.533605 14 H 5.000237 3.480573 3.846641 4.326359 2.179027 15 H 4.167837 2.761035 2.673187 3.805860 2.170554 16 C 3.502373 2.986966 3.535499 3.933008 2.534305 17 H 4.185958 3.866360 4.198285 4.887637 3.471529 18 H 4.092544 3.637050 4.379985 4.409843 2.958982 19 C 4.148677 5.117917 5.633266 5.876975 5.289889 20 H 4.693420 5.891889 6.279216 6.657535 6.208439 21 H 4.647071 5.178340 5.631180 6.060280 5.087559 22 C 4.825828 5.820939 6.550350 6.397382 5.869396 23 H 5.637360 6.315274 7.066688 6.941485 6.099892 24 H 5.460307 6.715774 7.404421 7.249841 6.894016 25 C 4.313112 5.304790 6.201742 5.640382 5.409189 26 H 4.335889 4.860185 5.831685 5.197425 4.700940 27 H 5.248975 6.285286 7.220663 6.517839 6.362876 28 C 3.191145 4.629429 5.479357 4.787748 5.155585 29 H 3.896251 5.507959 6.339093 5.519552 6.133374 30 H 2.765846 3.909894 4.854368 3.904608 4.431751 11 12 13 14 15 11 H 0.000000 12 H 1.770573 0.000000 13 C 2.180753 2.174687 0.000000 14 H 2.497704 2.525636 1.105079 0.000000 15 H 2.519545 3.088479 1.107435 1.769763 0.000000 16 C 3.495373 2.786429 1.536394 2.175799 2.174329 17 H 4.318231 3.842942 2.171773 2.603750 2.393851 18 H 3.911993 2.791471 2.178642 2.402900 3.067873 19 C 6.349074 5.345635 4.520134 5.102514 4.875270 20 H 7.247606 6.354988 5.401042 6.020132 5.597295 21 H 6.077662 5.213221 4.050307 4.472582 4.356522 22 C 6.954979 5.622315 5.296498 5.735653 5.902762 23 H 7.137358 5.788949 5.381804 5.611762 6.047295 24 H 7.988951 6.662770 6.339789 6.813897 6.881968 25 C 6.486703 4.945571 5.240577 5.721980 6.015334 26 H 5.734354 4.111158 4.573421 4.925799 5.472590 27 H 7.414900 5.789673 6.257216 6.664898 7.076482 28 C 6.217952 4.801724 5.301264 6.019874 5.964231 29 H 7.165704 5.733456 6.376985 7.099455 7.029953 30 H 5.437054 3.985947 4.854425 5.576302 5.585263 16 17 18 19 20 16 C 0.000000 17 H 1.109409 0.000000 18 H 1.110357 1.773241 0.000000 19 C 3.006938 2.753819 3.066149 0.000000 20 H 3.942422 3.519633 4.125271 1.103118 0.000000 21 H 2.590719 2.020474 2.659587 1.101157 1.765428 22 C 3.787385 3.802423 3.381545 1.578544 2.213057 23 H 3.923521 3.839568 3.305006 2.195198 2.852592 24 H 4.818074 4.748716 4.478980 2.181958 2.291981 25 C 3.912295 4.345929 3.378111 2.680832 3.461218 26 H 3.393539 3.983180 2.653014 3.073892 4.049491 27 H 4.961144 5.379418 4.322215 3.578754 4.212405 28 C 4.139778 4.725434 3.947274 3.161087 3.786664 29 H 5.239536 5.805249 5.024195 4.004033 4.446570 30 H 3.950375 4.750510 3.765621 3.815229 4.580425 21 22 23 24 25 21 H 0.000000 22 C 2.227051 0.000000 23 H 2.335559 1.102646 0.000000 24 H 2.958314 1.104719 1.773371 0.000000 25 C 3.363561 1.562565 2.173504 2.176779 0.000000 26 H 3.451564 2.176148 2.376832 3.053340 1.105003 27 H 4.264231 2.175557 2.567517 2.378347 1.101914 28 C 4.034287 2.680529 3.577885 3.079031 1.581123 29 H 4.963165 3.342303 4.252129 3.423794 2.231802 30 H 4.519528 3.472697 4.220524 4.059728 2.213162 26 27 28 29 30 26 H 0.000000 27 H 1.776582 0.000000 28 C 2.179717 2.198574 0.000000 29 H 2.977717 2.350063 1.100403 0.000000 30 H 2.289520 2.836622 1.102561 1.772224 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7634397 0.6276057 0.5608570 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5035248284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000015 0.000180 -0.000130 Rot= 1.000000 -0.000046 0.000042 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672611700929E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.55D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.31D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 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 0.000096235 -0.000011959 -0.000058703 2 6 -0.000075469 -0.000078942 0.000132438 3 6 0.000018812 -0.000160026 0.000193604 4 6 -0.000019412 -0.000120036 0.000041701 5 1 -0.000000754 0.000008741 -0.000010164 6 1 -0.000011506 -0.000006461 0.000008188 7 6 -0.000132688 0.000059174 -0.000003669 8 1 0.000005169 -0.000007031 -0.000005469 9 1 -0.000017260 0.000013657 0.000009134 10 6 -0.000314596 0.000249855 -0.000221835 11 1 -0.000003283 0.000040144 -0.000055382 12 1 -0.000070543 0.000031358 -0.000025953 13 6 0.000091939 0.000124453 -0.000163467 14 1 0.000001552 0.000015712 -0.000035738 15 1 0.000056255 -0.000000195 -0.000006188 16 6 0.000115031 -0.000219729 0.000393988 17 1 0.000032315 -0.000058076 0.000092623 18 1 -0.000044277 -0.000059224 0.000002318 19 6 -0.000135434 -0.000014447 -0.000054560 20 1 -0.000012967 -0.000002336 -0.000005393 21 1 -0.000020158 -0.000004992 -0.000010737 22 6 -0.000112799 0.000147764 -0.000006103 23 1 -0.000031499 0.000000641 -0.000004387 24 1 -0.000017573 0.000036459 0.000009549 25 6 0.000169458 0.000030989 -0.000075997 26 1 0.000020227 -0.000014283 -0.000004831 27 1 0.000018707 0.000014986 -0.000015094 28 6 0.000318342 -0.000018233 -0.000097785 29 1 0.000033767 0.000015913 -0.000015257 30 1 0.000042409 -0.000013877 -0.000006829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393988 RMS 0.000098231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.043547319 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.99613 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685161 -0.957632 -0.973754 2 6 0 -1.271399 -0.932407 -0.777603 3 6 0 -0.508447 0.133719 -0.457106 4 6 0 0.891638 0.162680 -0.872205 5 1 0 2.528407 -0.998768 -1.654341 6 1 0 -0.868963 -1.759426 -1.361565 7 6 0 -2.706306 -1.078298 -0.376784 8 1 0 -3.349465 -0.871006 -1.258396 9 1 0 -2.915037 -2.128233 -0.090399 10 6 0 -3.080639 -0.137405 0.778181 11 1 0 -4.174449 -0.133731 0.931053 12 1 0 -2.634800 -0.508327 1.720945 13 6 0 -2.575549 1.280973 0.486599 14 1 0 -2.877690 1.969411 1.296499 15 1 0 -3.053411 1.660896 -0.437371 16 6 0 -1.048143 1.305122 0.323963 17 1 0 -0.746524 2.253994 -0.165482 18 1 0 -0.563944 1.308287 1.323195 19 6 0 1.791786 1.345227 -0.655960 20 1 0 2.418738 1.586756 -1.530843 21 1 0 1.243158 2.265739 -0.402033 22 6 0 2.700966 0.873483 0.545110 23 1 0 2.720227 1.671141 1.306184 24 1 0 3.731639 0.770817 0.161020 25 6 0 2.310308 -0.462616 1.255059 26 1 0 1.483016 -0.249692 1.955983 27 1 0 3.170310 -0.796909 1.857458 28 6 0 1.842312 -1.657372 0.331196 29 1 0 2.595900 -2.458596 0.298414 30 1 0 0.915577 -2.099663 0.732685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963166 0.000000 3 C 2.503974 1.349607 0.000000 4 C 1.376622 2.426293 1.460611 0.000000 5 H 1.084415 3.900205 3.455196 2.153999 0.000000 6 H 2.704962 1.089461 2.128853 2.652109 3.493772 7 C 4.433499 1.496964 2.511179 3.838056 5.388942 8 H 5.043410 2.133845 3.118160 4.382307 5.892578 9 H 4.828296 2.145646 3.323037 4.511129 5.775179 10 C 5.143432 2.515123 2.866289 4.311938 6.174180 11 H 6.216279 3.461949 3.929133 5.385614 7.236079 12 H 5.111295 2.877752 3.110870 4.428369 6.188037 13 C 5.029675 2.863227 2.545522 3.888228 5.985918 14 H 5.877179 3.911857 3.472493 4.709075 6.836917 15 H 5.440446 3.164893 2.968080 4.242304 6.301708 16 C 3.778236 2.503962 1.507821 2.549263 4.691833 17 H 4.108641 3.286844 2.153437 2.748932 4.849983 18 H 3.933044 3.151913 2.133580 2.872441 4.873485 19 C 2.327127 3.819099 2.607368 1.501814 2.652110 20 H 2.705992 4.531077 3.439860 2.189481 2.590794 21 H 3.303384 4.085607 2.759830 2.183456 3.725203 22 C 2.586849 4.559659 3.442676 2.405761 2.893559 23 H 3.630416 5.201318 3.987129 3.219405 3.991229 24 H 2.909178 5.367716 4.332009 3.082691 2.806195 25 C 2.367162 4.145003 3.351494 2.632275 2.966418 26 H 3.020828 3.940228 3.152131 2.918634 3.832544 27 H 3.201134 5.166303 4.444832 3.682963 3.575684 28 C 1.489036 3.383815 3.058676 2.380031 2.201555 29 H 2.168122 4.294538 4.114350 3.338554 2.439038 30 H 2.192813 2.902812 2.903695 2.773886 3.084005 6 7 8 9 10 6 H 0.000000 7 C 2.193071 0.000000 8 H 2.636821 1.110794 0.000000 9 H 2.436863 1.108128 1.770188 0.000000 10 C 3.478645 1.536017 2.181303 2.178360 0.000000 11 H 4.338804 2.181304 2.453133 2.570510 1.104448 12 H 3.766338 2.174960 3.085248 2.446139 1.106870 13 C 3.946159 2.515688 2.876625 3.474315 1.533601 14 H 5.000451 3.481060 3.849419 4.326149 2.179109 15 H 4.162277 2.761763 2.678107 3.807497 2.170759 16 C 3.502079 2.986845 3.540547 3.930002 2.533424 17 H 4.189647 3.871636 4.211341 4.889990 3.472374 18 H 4.088011 3.629797 4.378705 4.397221 2.953103 19 C 4.149257 5.117055 5.630905 5.876986 5.291076 20 H 4.694098 5.890708 6.275905 6.657715 6.208660 21 H 4.645826 5.175083 5.627141 6.057614 5.085590 22 C 4.828251 5.822193 6.550083 6.399504 5.873940 23 H 5.636307 6.311819 7.062630 6.938435 6.099154 24 H 5.466802 6.719791 7.406238 7.255756 6.900209 25 C 4.316967 5.311158 6.206229 5.647014 5.421761 26 H 4.337882 4.866088 5.837049 5.201871 4.714528 27 H 5.253977 6.293301 7.226445 6.526716 6.377629 28 C 3.197948 4.639665 5.486322 4.799148 5.171609 29 H 3.905079 5.520372 6.347556 5.534504 6.151520 30 H 2.772405 3.923283 4.864626 3.918148 4.452220 11 12 13 14 15 11 H 0.000000 12 H 1.770528 0.000000 13 C 2.180690 2.174561 0.000000 14 H 2.497667 2.525537 1.105067 0.000000 15 H 2.519920 3.088542 1.107436 1.769849 0.000000 16 C 3.494660 2.785254 1.536230 2.175857 2.174237 17 H 4.319062 3.841174 2.171938 2.600048 2.397377 18 H 3.907548 2.783296 2.178805 2.406495 3.069425 19 C 6.348377 5.355372 4.514774 5.099580 4.860387 20 H 7.245075 6.364098 5.395042 6.016015 5.580823 21 H 6.073306 5.219295 4.042519 4.467014 4.339077 22 C 6.959509 5.635813 5.292549 5.734723 5.890512 23 H 7.136866 5.796415 5.373006 5.605867 6.031168 24 H 7.994835 6.678407 6.336156 6.812428 6.869295 25 C 6.501171 4.967216 5.244257 5.729904 6.011914 26 H 5.750725 4.132620 4.579735 4.937114 5.473359 27 H 7.432599 5.813882 6.261928 6.674242 7.074019 28 C 6.235602 4.826618 5.308062 6.030239 5.964034 29 H 7.186296 5.760848 6.384643 7.110809 7.030384 30 H 5.460092 4.014248 4.865924 5.591433 5.591395 16 17 18 19 20 16 C 0.000000 17 H 1.109455 0.000000 18 H 1.110371 1.773093 0.000000 19 C 3.004505 2.740336 3.076993 0.000000 20 H 3.941939 3.511167 4.137568 1.103097 0.000000 21 H 2.588419 2.003729 2.675584 1.101278 1.765564 22 C 3.780348 3.780997 3.384392 1.578518 2.213140 23 H 3.911437 3.811022 3.304200 2.195047 2.854249 24 H 4.812312 4.728674 4.482361 2.181841 2.291695 25 C 3.907817 4.329219 3.376695 2.681260 3.460192 26 H 3.389351 3.967355 2.649106 3.075931 4.050440 27 H 4.956358 5.361146 4.319947 3.578595 4.210380 28 C 4.138979 4.716731 3.945791 3.161112 3.784682 29 H 5.238823 5.796163 5.022369 4.003311 4.443246 30 H 3.951684 4.745905 3.761889 3.816195 4.579600 21 22 23 24 25 21 H 0.000000 22 C 2.227253 0.000000 23 H 2.335227 1.102661 0.000000 24 H 2.957086 1.104696 1.773396 0.000000 25 C 3.365811 1.562627 2.173376 2.176800 0.000000 26 H 3.456178 2.176117 2.375401 3.052808 1.105009 27 H 4.266031 2.175488 2.568607 2.377131 1.101925 28 C 4.035766 2.681095 3.577755 3.081333 1.581134 29 H 4.963857 3.342851 4.252738 3.426060 2.231741 30 H 4.522348 3.473096 4.219553 4.061608 2.213159 26 27 28 29 30 26 H 0.000000 27 H 1.776546 0.000000 28 C 2.179584 2.198511 0.000000 29 H 2.977466 2.349845 1.100422 0.000000 30 H 2.289288 2.836566 1.102567 1.772261 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654232 0.6269636 0.5601107 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4604123822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000011 0.000166 -0.000140 Rot= 1.000000 -0.000044 0.000041 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672082160260E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.70D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.46D-09 NDo= 93 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 0.000073604 -0.000009157 -0.000043337 2 6 -0.000065507 -0.000062426 0.000112988 3 6 0.000013157 -0.000132928 0.000177073 4 6 -0.000019971 -0.000099085 0.000045511 5 1 -0.000002003 0.000007225 -0.000008130 6 1 -0.000009724 -0.000004380 0.000006263 7 6 -0.000114729 0.000046009 -0.000003026 8 1 0.000005212 -0.000008409 -0.000003494 9 1 -0.000013817 0.000012282 0.000008634 10 6 -0.000283228 0.000217756 -0.000206321 11 1 0.000001650 0.000034689 -0.000051496 12 1 -0.000065266 0.000029966 -0.000027914 13 6 0.000078501 0.000106689 -0.000152213 14 1 0.000001695 0.000012597 -0.000034728 15 1 0.000052634 -0.000003405 -0.000001581 16 6 0.000087321 -0.000191423 0.000359696 17 1 0.000023790 -0.000059661 0.000087692 18 1 -0.000046088 -0.000052124 -0.000005609 19 6 -0.000116793 -0.000010988 -0.000042084 20 1 -0.000012773 -0.000000972 -0.000004977 21 1 -0.000017506 -0.000004344 -0.000006742 22 6 -0.000073349 0.000119233 -0.000022817 23 1 -0.000022198 0.000000920 -0.000004513 24 1 -0.000013490 0.000029115 0.000004205 25 6 0.000168638 0.000029250 -0.000069700 26 1 0.000020848 -0.000010917 -0.000003545 27 1 0.000018069 0.000012900 -0.000014933 28 6 0.000268118 -0.000011058 -0.000077585 29 1 0.000027529 0.000012829 -0.000012986 30 1 0.000035676 -0.000010182 -0.000004328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359696 RMS 0.000086592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.051973625 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.17146 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687045 -0.957929 -0.974948 2 6 0 -1.273070 -0.934177 -0.774663 3 6 0 -0.508120 0.129872 -0.452343 4 6 0 0.890936 0.160174 -0.870866 5 1 0 2.528589 -0.996527 -1.657798 6 1 0 -0.871934 -1.760996 -1.359844 7 6 0 -2.709247 -1.077260 -0.377122 8 1 0 -3.349129 -0.873606 -1.262030 9 1 0 -2.919377 -2.125930 -0.087011 10 6 0 -3.088527 -0.131607 0.772351 11 1 0 -4.183605 -0.122359 0.915855 12 1 0 -2.652665 -0.502557 1.719763 13 6 0 -2.574265 1.283826 0.482495 14 1 0 -2.880103 1.975325 1.288369 15 1 0 -3.041817 1.664308 -0.446506 16 6 0 -1.045512 1.299206 0.333483 17 1 0 -0.732920 2.250092 -0.145148 18 1 0 -0.569722 1.290535 1.336721 19 6 0 1.788566 1.345065 -0.657022 20 1 0 2.414426 1.586782 -1.532604 21 1 0 1.237823 2.264713 -0.403976 22 6 0 2.699275 0.876671 0.544157 23 1 0 2.713997 1.673784 1.305921 24 1 0 3.730658 0.779583 0.160579 25 6 0 2.315174 -0.461922 1.253108 26 1 0 1.488693 -0.252952 1.956179 27 1 0 3.177798 -0.793622 1.853204 28 6 0 1.849506 -1.657641 0.329288 29 1 0 2.605934 -2.456116 0.294410 30 1 0 0.925187 -2.103533 0.732379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966978 0.000000 3 C 2.505030 1.349533 0.000000 4 C 1.376509 2.426887 1.460628 0.000000 5 H 1.084421 3.903387 3.455936 2.153864 0.000000 6 H 2.709508 1.089484 2.128685 2.652867 3.498106 7 C 4.438358 1.497036 2.511531 3.838794 5.392734 8 H 5.045054 2.133357 3.119919 4.381764 5.892309 9 H 4.834437 2.145569 3.322088 4.512115 5.781285 10 C 5.151888 2.516596 2.868231 4.315255 6.181077 11 H 6.223973 3.462385 3.929985 5.387315 7.241644 12 H 5.128539 2.883008 3.117224 4.439333 6.204620 13 C 5.030742 2.862358 2.544502 3.886103 5.984980 14 H 5.880937 3.912015 3.473051 4.709331 6.838549 15 H 5.433002 3.160423 2.962119 4.231908 6.291001 16 C 3.778031 2.503551 1.507864 2.549054 4.691459 17 H 4.103194 3.290535 2.154121 2.744327 4.844181 18 H 3.936039 3.146742 2.133468 2.878312 4.878251 19 C 2.327051 3.818691 2.606406 1.501811 2.651838 20 H 2.704740 4.530710 3.439596 2.189550 2.588860 21 H 3.303518 4.083490 2.758297 2.183437 3.724759 22 C 2.588059 4.560481 3.440654 2.405359 2.895965 23 H 3.630828 5.198749 3.982109 3.217603 3.993566 24 H 2.912855 5.371122 4.331863 3.084083 2.811766 25 C 2.367447 4.148539 3.351085 2.631867 2.967275 26 H 3.021232 3.943209 3.151951 2.918933 3.833421 27 H 3.201217 5.170655 4.444590 3.682394 3.576279 28 C 1.488967 3.390073 3.060155 2.379848 2.201529 29 H 2.167993 4.301847 4.116103 3.338272 2.438749 30 H 2.192670 2.910482 2.906206 2.774155 3.083716 6 7 8 9 10 6 H 0.000000 7 C 2.192933 0.000000 8 H 2.633158 1.110849 0.000000 9 H 2.438299 1.108164 1.770218 0.000000 10 C 3.480582 1.536035 2.181097 2.178174 0.000000 11 H 4.339481 2.181136 2.450286 2.572607 1.104479 12 H 3.773413 2.174950 3.084449 2.443543 1.106873 13 C 3.945007 2.516324 2.880676 3.474173 1.533601 14 H 5.000587 3.481570 3.852393 4.325911 2.179192 15 H 4.156354 2.762537 2.683379 3.809216 2.170968 16 C 3.501760 2.986732 3.545903 3.926798 2.532537 17 H 4.193285 3.876977 4.224862 4.892192 3.473209 18 H 4.083459 3.622330 4.377455 4.384076 2.947097 19 C 4.149679 5.116280 5.628893 5.876857 5.292419 20 H 4.694425 5.889336 6.272582 6.657584 6.208717 21 H 4.644468 5.171930 5.623649 6.054793 5.083640 22 C 4.830739 5.823977 6.550494 6.401815 5.879401 23 H 5.635860 6.309711 7.060103 6.936353 6.100280 24 H 5.472667 6.723791 7.408119 7.261286 6.906940 25 C 4.321200 5.317998 6.211258 5.653792 5.435092 26 H 4.340825 4.873035 5.843509 5.207086 4.729388 27 H 5.259260 6.301754 7.232693 6.535673 6.393226 28 C 3.204698 4.649526 5.492978 4.809870 5.187414 29 H 3.913479 5.532030 6.355283 5.548294 6.169170 30 H 2.779276 3.936158 4.874440 3.930976 4.472135 11 12 13 14 15 11 H 0.000000 12 H 1.770479 0.000000 13 C 2.180627 2.174429 0.000000 14 H 2.497632 2.525417 1.105053 0.000000 15 H 2.520295 3.088602 1.107435 1.769936 0.000000 16 C 3.493943 2.784073 1.536076 2.175929 2.174148 17 H 4.319894 3.839322 2.172132 2.596317 2.401034 18 H 3.903018 2.774987 2.178977 2.410214 3.070970 19 C 6.347763 5.365384 4.509606 5.096885 4.845496 20 H 7.242246 6.373275 5.388826 6.011729 5.563830 21 H 6.068933 5.225318 4.034847 4.461512 4.321761 22 C 6.964931 5.650450 5.289594 5.735011 5.878939 23 H 7.138291 5.805927 5.366173 5.602248 6.016684 24 H 8.001219 6.694905 6.333242 6.812039 6.856946 25 C 6.516377 4.989874 5.248628 5.738669 6.008901 26 H 5.768387 4.155603 4.587053 4.949501 5.474879 27 H 7.451139 5.839249 6.267445 6.684629 7.072036 28 C 6.252966 4.851514 5.314645 6.040487 5.963409 29 H 7.206279 5.787995 6.391949 7.121954 7.030216 30 H 5.482561 4.042162 4.876762 5.605929 5.596741 16 17 18 19 20 16 C 0.000000 17 H 1.109498 0.000000 18 H 1.110377 1.772941 0.000000 19 C 3.002532 2.727449 3.088609 0.000000 20 H 3.941592 3.502970 4.150413 1.103074 0.000000 21 H 2.586439 1.987721 2.691890 1.101409 1.765725 22 C 3.774433 3.760504 3.389068 1.578485 2.213217 23 H 3.901262 3.784042 3.306152 2.194908 2.855614 24 H 4.807463 4.709501 4.487500 2.181734 2.291485 25 C 3.904035 4.312890 3.376496 2.681625 3.459368 26 H 3.385931 3.951755 2.646347 3.077726 4.051321 27 H 4.952356 5.343344 4.319071 3.578433 4.208652 28 C 4.138126 4.707907 3.944532 3.161133 3.783127 29 H 5.238036 5.787016 5.020817 4.002785 4.440684 30 H 3.952392 4.740615 3.757617 3.816895 4.578908 21 22 23 24 25 21 H 0.000000 22 C 2.227433 0.000000 23 H 2.334959 1.102674 0.000000 24 H 2.956106 1.104676 1.773416 0.000000 25 C 3.367662 1.562682 2.173267 2.176821 0.000000 26 H 3.460044 2.176089 2.374135 3.052330 1.105011 27 H 4.267526 2.175424 2.569577 2.376049 1.101935 28 C 4.036916 2.681606 3.577646 3.083383 1.581149 29 H 4.964443 3.343435 4.253340 3.428215 2.231693 30 H 4.524446 3.473389 4.218639 4.063247 2.213167 26 27 28 29 30 26 H 0.000000 27 H 1.776515 0.000000 28 C 2.179475 2.198455 0.000000 29 H 2.977186 2.349628 1.100437 0.000000 30 H 2.289077 2.836612 1.102573 1.772298 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7676223 0.6262532 0.5593093 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4130691881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= -0.000005 0.000152 -0.000153 Rot= 1.000000 -0.000042 0.000038 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671617854962E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.60D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.35D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.45D-09 NDo= 93 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 0.000054512 -0.000006830 -0.000029391 2 6 -0.000056819 -0.000048545 0.000095915 3 6 0.000007689 -0.000109123 0.000160596 4 6 -0.000020129 -0.000080953 0.000048774 5 1 -0.000002991 0.000005962 -0.000006240 6 1 -0.000008106 -0.000002756 0.000004863 7 6 -0.000099697 0.000036107 -0.000004114 8 1 0.000005334 -0.000008934 -0.000001758 9 1 -0.000011165 0.000011205 0.000007633 10 6 -0.000252881 0.000187189 -0.000189851 11 1 0.000006261 0.000029530 -0.000047346 12 1 -0.000059918 0.000028331 -0.000029698 13 6 0.000065904 0.000090250 -0.000138444 14 1 0.000002026 0.000009642 -0.000032991 15 1 0.000048584 -0.000005921 0.000002930 16 6 0.000061833 -0.000163806 0.000322954 17 1 0.000015719 -0.000060215 0.000081570 18 1 -0.000046700 -0.000044809 -0.000012758 19 6 -0.000099857 -0.000008234 -0.000030571 20 1 -0.000012612 0.000000056 -0.000004346 21 1 -0.000014918 -0.000003825 -0.000003310 22 6 -0.000039213 0.000094088 -0.000036259 23 1 -0.000014148 0.000001362 -0.000004460 24 1 -0.000009827 0.000022630 -0.000000315 25 6 0.000166163 0.000027184 -0.000063291 26 1 0.000021141 -0.000008026 -0.000002554 27 1 0.000017187 0.000011040 -0.000014623 28 6 0.000224556 -0.000005588 -0.000059729 29 1 0.000022206 0.000010115 -0.000010968 30 1 0.000029867 -0.000007126 -0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322954 RMS 0.000075960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.061478439 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 10.34678 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688621 -0.958190 -0.975876 2 6 0 -1.274730 -0.935795 -0.771819 3 6 0 -0.507912 0.126201 -0.447439 4 6 0 0.890136 0.157850 -0.869226 5 1 0 2.528407 -0.994408 -1.661031 6 1 0 -0.874766 -1.762262 -1.358348 7 6 0 -2.712135 -1.076366 -0.377587 8 1 0 -3.348774 -0.876654 -1.265792 9 1 0 -2.923409 -2.123772 -0.083619 10 6 0 -3.096594 -0.125922 0.766226 11 1 0 -4.192862 -0.111190 0.900101 12 1 0 -2.670932 -0.496781 1.718303 13 6 0 -2.573236 1.286564 0.478270 14 1 0 -2.882890 1.981103 1.280040 15 1 0 -3.030312 1.667518 -0.455734 16 6 0 -1.043275 1.293305 0.343136 17 1 0 -0.719832 2.246090 -0.124475 18 1 0 -0.576216 1.272845 1.350296 19 6 0 1.785418 1.344959 -0.657862 20 1 0 2.409630 1.587226 -1.534436 21 1 0 1.232650 2.263603 -0.404987 22 6 0 2.698418 0.879562 0.542688 23 1 0 2.709760 1.676192 1.305032 24 1 0 3.730101 0.787375 0.158749 25 6 0 2.320652 -0.461186 1.251080 26 1 0 1.495409 -0.255693 1.956625 27 1 0 3.186020 -0.790542 1.848526 28 6 0 1.856415 -1.657800 0.327664 29 1 0 2.615231 -2.453922 0.290598 30 1 0 0.934404 -2.106722 0.732694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.970453 0.000000 3 C 2.505974 1.349469 0.000000 4 C 1.376407 2.427384 1.460631 0.000000 5 H 1.084431 3.906147 3.456559 2.153737 0.000000 6 H 2.713627 1.089512 2.128528 2.653479 3.501829 7 C 4.442811 1.497101 2.511901 3.839447 5.396038 8 H 5.046390 2.132877 3.121845 4.381304 5.891633 9 H 4.839993 2.145473 3.321050 4.512882 5.786709 10 C 5.160026 2.518068 2.870161 4.318477 6.187607 11 H 6.231255 3.462771 3.930786 5.388857 7.246719 12 H 5.145600 2.888394 3.123652 4.450287 6.220985 13 C 5.031589 2.861419 2.543412 3.883901 5.983829 14 H 5.884498 3.912109 3.473524 4.709493 6.840007 15 H 5.425239 3.155822 2.956049 4.221373 6.279964 16 C 3.777867 2.503114 1.507897 2.548952 4.691186 17 H 4.097920 3.294140 2.154796 2.739964 4.838687 18 H 3.939299 3.141558 2.133380 2.884386 4.883361 19 C 2.327015 3.818289 2.605573 1.501810 2.651606 20 H 2.703883 4.530091 3.439216 2.189631 2.587463 21 H 3.303601 4.081381 2.756782 2.183354 3.724415 22 C 2.589027 4.561727 3.439252 2.405048 2.897766 23 H 3.631148 5.197302 3.978321 3.216177 3.995312 24 H 2.915821 5.374347 4.331901 3.085196 2.816100 25 C 2.367658 4.152607 3.351233 2.631592 2.967807 26 H 3.021654 3.947229 3.152564 2.919385 3.834087 27 H 3.201180 5.175480 4.444885 3.681943 3.576452 28 C 1.488900 3.396208 3.061615 2.379669 2.201493 29 H 2.167897 4.308740 4.117737 3.338038 2.438561 30 H 2.192528 2.918030 2.908425 2.774237 3.083506 6 7 8 9 10 6 H 0.000000 7 C 2.192777 0.000000 8 H 2.629370 1.110902 0.000000 9 H 2.439787 1.108203 1.770247 0.000000 10 C 3.482520 1.536054 2.180893 2.177989 0.000000 11 H 4.340091 2.180964 2.447349 2.574821 1.104511 12 H 3.780666 2.174942 3.083602 2.440854 1.106876 13 C 3.943769 2.516988 2.884914 3.474009 1.533604 14 H 5.000643 3.482097 3.855526 4.325645 2.179272 15 H 4.150239 2.763376 2.688945 3.811008 2.171177 16 C 3.501419 2.986617 3.551436 3.923448 2.531665 17 H 4.196825 3.882275 4.238570 4.894193 3.474016 18 H 4.078941 3.614765 4.376225 4.370634 2.941087 19 C 4.149950 5.115599 5.627173 5.876641 5.293917 20 H 4.694394 5.887742 6.269138 6.657153 6.208577 21 H 4.643026 5.168895 5.620645 6.051874 5.081725 22 C 4.833303 5.826375 6.551598 6.404469 5.885841 23 H 5.636079 6.309099 7.059178 6.935465 6.103415 24 H 5.477867 6.727822 7.410046 7.266548 6.914253 25 C 4.325807 5.325405 6.216884 5.660900 5.449223 26 H 4.344712 4.881135 5.851126 5.213279 4.745564 27 H 5.264813 6.310745 7.239470 6.544908 6.409706 28 C 3.211370 4.659087 5.499390 4.820063 5.203007 29 H 3.921415 5.543010 6.362349 5.561077 6.186336 30 H 2.786432 3.948620 4.883915 3.943270 4.491507 11 12 13 14 15 11 H 0.000000 12 H 1.770426 0.000000 13 C 2.180562 2.174293 0.000000 14 H 2.497613 2.525254 1.105036 0.000000 15 H 2.520638 3.088654 1.107433 1.770023 0.000000 16 C 3.493239 2.782941 1.535932 2.176015 2.174062 17 H 4.320702 3.837443 2.172348 2.592624 2.404744 18 H 3.898508 2.766739 2.179153 2.413983 3.072475 19 C 6.347240 5.375614 4.504673 5.094433 4.830751 20 H 7.239095 6.382437 5.382410 6.007261 5.546441 21 H 6.064576 5.231256 4.027346 4.456096 4.304734 22 C 6.971304 5.666243 5.287735 5.736556 5.868225 23 H 7.141771 5.817598 5.361473 5.601011 6.004065 24 H 8.008144 6.712264 6.331140 6.812777 6.845102 25 C 6.532346 5.013529 5.253761 5.748257 6.006447 26 H 5.787361 4.180109 4.595428 4.962915 5.477259 27 H 7.470538 5.865760 6.273835 6.696033 7.070676 28 C 6.270043 4.876342 5.321069 6.050591 5.962512 29 H 7.225650 5.814831 6.398957 7.132866 7.029612 30 H 5.504455 4.069616 4.886989 5.619753 5.601448 16 17 18 19 20 16 C 0.000000 17 H 1.109538 0.000000 18 H 1.110376 1.772789 0.000000 19 C 3.001028 2.715294 3.100841 0.000000 20 H 3.941347 3.495086 4.163627 1.103048 0.000000 21 H 2.584763 1.972608 2.708249 1.101547 1.765906 22 C 3.769784 3.741249 3.395604 1.578444 2.213285 23 H 3.893214 3.759040 3.310947 2.194784 2.856671 24 H 4.803653 4.691479 4.494422 2.181638 2.291349 25 C 3.901102 4.297213 3.377654 2.681919 3.458757 26 H 3.383438 3.936647 2.644937 3.079243 4.052117 27 H 4.949298 5.326307 4.319747 3.578272 4.207254 28 C 4.137326 4.699132 3.943622 3.161149 3.782017 29 H 5.237283 5.777980 5.019670 4.002457 4.438907 30 H 3.952613 4.734787 3.752982 3.817325 4.578364 21 22 23 24 25 21 H 0.000000 22 C 2.227585 0.000000 23 H 2.334752 1.102686 0.000000 24 H 2.955386 1.104662 1.773430 0.000000 25 C 3.369091 1.562731 2.173177 2.176841 0.000000 26 H 3.463106 2.176063 2.373057 3.051917 1.105010 27 H 4.268697 2.175365 2.570405 2.375119 1.101944 28 C 4.037730 2.682053 3.577562 3.085144 1.581170 29 H 4.964918 3.344037 4.253922 3.430208 2.231659 30 H 4.525816 3.473577 4.217807 4.064620 2.213187 26 27 28 29 30 26 H 0.000000 27 H 1.776490 0.000000 28 C 2.179391 2.198410 0.000000 29 H 2.976888 2.349419 1.100448 0.000000 30 H 2.288896 2.836756 1.102581 1.772337 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7700432 0.6254624 0.5584431 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3602577698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000001 0.000140 -0.000167 Rot= 1.000000 -0.000041 0.000035 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671213815636E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.43D-09 NDo= 93 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 0.000038736 -0.000004974 -0.000017018 2 6 -0.000049283 -0.000036978 0.000080905 3 6 0.000002561 -0.000088419 0.000144036 4 6 -0.000019777 -0.000065466 0.000051138 5 1 -0.000003743 0.000004914 -0.000004505 6 1 -0.000006654 -0.000001542 0.000003869 7 6 -0.000086955 0.000028944 -0.000006332 8 1 0.000005468 -0.000008749 -0.000000287 9 1 -0.000009165 0.000010290 0.000006283 10 6 -0.000223322 0.000158361 -0.000172307 11 1 0.000010427 0.000024696 -0.000042914 12 1 -0.000054436 0.000026467 -0.000031130 13 6 0.000054151 0.000075107 -0.000122908 14 1 0.000002418 0.000006955 -0.000030607 15 1 0.000044143 -0.000007770 0.000007056 16 6 0.000039069 -0.000137267 0.000284623 17 1 0.000008393 -0.000059513 0.000074408 18 1 -0.000046064 -0.000037490 -0.000018770 19 6 -0.000084387 -0.000006152 -0.000020213 20 1 -0.000012460 0.000000733 -0.000003442 21 1 -0.000012369 -0.000003475 -0.000000497 22 6 -0.000010893 0.000072368 -0.000046291 23 1 -0.000007447 0.000001792 -0.000004374 24 1 -0.000006830 0.000017050 -0.000003882 25 6 0.000161644 0.000024779 -0.000056830 26 1 0.000021136 -0.000005628 -0.000001874 27 1 0.000016016 0.000009391 -0.000014196 28 6 0.000186985 -0.000001594 -0.000044232 29 1 0.000017682 0.000007801 -0.000009178 30 1 0.000024954 -0.000004634 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284623 RMS 0.000066227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 15 Maximum DWI gradient std dev = 0.071896843 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 10.52210 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689890 -0.958419 -0.976505 2 6 0 -1.276388 -0.937270 -0.769068 3 6 0 -0.507847 0.122713 -0.442409 4 6 0 0.889233 0.155699 -0.867250 5 1 0 2.527866 -0.992387 -1.664011 6 1 0 -0.877443 -1.763270 -1.357002 7 6 0 -2.715003 -1.075579 -0.378238 8 1 0 -3.348394 -0.879975 -1.269737 9 1 0 -2.927254 -2.121732 -0.080389 10 6 0 -3.104818 -0.120393 0.759827 11 1 0 -4.202185 -0.100301 0.883891 12 1 0 -2.689504 -0.491088 1.716530 13 6 0 -2.572497 1.289176 0.473989 14 1 0 -2.886017 1.986666 1.271658 15 1 0 -3.019048 1.670572 -0.464909 16 6 0 -1.041484 1.287478 0.352812 17 1 0 -0.707441 2.242013 -0.103734 18 1 0 -0.583365 1.255442 1.363761 19 6 0 1.782347 1.344899 -0.658454 20 1 0 2.404321 1.588081 -1.536330 21 1 0 1.227665 2.262404 -0.405012 22 6 0 2.698444 0.882142 0.540693 23 1 0 2.707617 1.678368 1.303503 24 1 0 3.730006 0.794153 0.155474 25 6 0 2.326786 -0.460414 1.248980 26 1 0 1.503213 -0.257907 1.957329 27 1 0 3.195023 -0.787675 1.843422 28 6 0 1.863070 -1.657866 0.326344 29 1 0 2.623829 -2.452030 0.286978 30 1 0 0.943266 -2.109252 0.733669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.973598 0.000000 3 C 2.506821 1.349417 0.000000 4 C 1.376317 2.427784 1.460620 0.000000 5 H 1.084445 3.908492 3.457067 2.153613 0.000000 6 H 2.717309 1.089541 2.128383 2.653949 3.504946 7 C 4.446879 1.497161 2.512282 3.840012 5.398871 8 H 5.047420 2.132407 3.123870 4.380879 5.890545 9 H 4.845033 2.145364 3.319958 4.513470 5.791512 10 C 5.167819 2.519516 2.872060 4.321579 6.193746 11 H 6.238108 3.463103 3.931532 5.390229 7.251291 12 H 5.162357 2.893816 3.130079 4.461122 6.237011 13 C 5.032252 2.860446 2.542283 3.881657 5.982497 14 H 5.887843 3.912144 3.473909 4.709552 6.841275 15 H 5.417326 3.151225 2.950001 4.210864 6.268768 16 C 3.777769 2.502658 1.507920 2.548949 4.691014 17 H 4.092883 3.297607 2.155452 2.735878 4.833531 18 H 3.942805 3.136435 2.133313 2.890569 4.888752 19 C 2.327010 3.817904 2.604880 1.501814 2.651386 20 H 2.703419 4.529206 3.438704 2.189721 2.586577 21 H 3.303628 4.079306 2.755301 2.183211 3.724147 22 C 2.589736 4.563444 3.438535 2.404843 2.898909 23 H 3.631370 5.197058 3.975862 3.215153 3.996421 24 H 2.918040 5.377414 4.332169 3.086030 2.819112 25 C 2.367789 4.157255 3.352010 2.631460 2.967987 26 H 3.022076 3.952336 3.154041 2.919981 3.834511 27 H 3.201026 5.180830 4.445793 3.681626 3.576184 28 C 1.488836 3.402262 3.063117 2.379505 2.201438 29 H 2.167834 4.315255 4.119308 3.337861 2.438467 30 H 2.192387 2.925513 2.910421 2.774142 3.083377 6 7 8 9 10 6 H 0.000000 7 C 2.192607 0.000000 8 H 2.625533 1.110953 0.000000 9 H 2.441303 1.108242 1.770273 0.000000 10 C 3.484423 1.536075 2.180693 2.177808 0.000000 11 H 4.340620 2.180791 2.444375 2.577105 1.104541 12 H 3.787956 2.174933 3.082720 2.438123 1.106879 13 C 3.942482 2.517671 2.889259 3.473828 1.533609 14 H 5.000625 3.482635 3.858772 4.325352 2.179345 15 H 4.144101 2.764290 2.694719 3.812854 2.171380 16 C 3.501062 2.986492 3.557015 3.920013 2.530832 17 H 4.200224 3.887425 4.252177 4.895956 3.474783 18 H 4.074513 3.607228 4.375009 4.357142 2.935197 19 C 4.150080 5.115016 5.625676 5.876396 5.295562 20 H 4.694006 5.885893 6.265469 6.656438 6.208206 21 H 4.641533 5.165993 5.618062 6.048916 5.079860 22 C 4.835951 5.829452 6.553393 6.407611 5.893296 23 H 5.637004 6.310093 7.059883 6.935971 6.108643 24 H 5.482389 6.731930 7.411996 7.271666 6.922171 25 C 4.330780 5.333470 6.223153 5.668521 5.464174 26 H 4.349532 4.890481 5.859950 5.220649 4.763073 27 H 5.270625 6.320369 7.246833 6.554620 6.427086 28 C 3.217946 4.668431 5.505629 4.829887 5.218394 29 H 3.928863 5.553400 6.368843 5.573022 6.203024 30 H 2.793848 3.960776 4.893169 3.955221 4.510346 11 12 13 14 15 11 H 0.000000 12 H 1.770370 0.000000 13 C 2.180494 2.174153 0.000000 14 H 2.497618 2.525034 1.105018 0.000000 15 H 2.520926 3.088697 1.107429 1.770107 0.000000 16 C 3.492565 2.781905 1.535802 2.176108 2.173980 17 H 4.321467 3.835593 2.172578 2.589034 2.408427 18 H 3.894120 2.758738 2.179329 2.417721 3.073909 19 C 6.346815 5.385986 4.500022 5.092231 4.816318 20 H 7.235609 6.391486 5.375820 6.002611 5.528805 21 H 6.060274 5.237067 4.020080 4.450802 4.288173 22 C 6.978658 5.683162 5.287054 5.739380 5.858547 23 H 7.147384 5.831470 5.359026 5.602214 5.993499 24 H 8.015628 6.730441 6.329932 6.814669 6.833938 25 C 6.549079 5.038125 5.259719 5.758648 6.004703 26 H 5.807640 4.206094 4.604908 4.977308 5.480613 27 H 7.490786 5.893362 6.281158 6.708422 7.070081 28 C 6.286827 4.901011 5.327392 6.060533 5.961515 29 H 7.244405 5.841268 6.405731 7.143530 7.028744 30 H 5.525769 4.096521 4.896666 5.632885 5.605675 16 17 18 19 20 16 C 0.000000 17 H 1.109575 0.000000 18 H 1.110368 1.772641 0.000000 19 C 2.999996 2.703992 3.113511 0.000000 20 H 3.941166 3.487553 4.177014 1.103021 0.000000 21 H 2.583373 1.958525 2.724401 1.101690 1.766101 22 C 3.766518 3.723518 3.403978 1.578395 2.213341 23 H 3.887462 3.736393 3.318593 2.194676 2.857409 24 H 4.800981 4.674871 4.503100 2.181553 2.291279 25 C 3.899164 4.282462 3.380284 2.682140 3.458365 26 H 3.382037 3.922318 2.645063 3.080458 4.052816 27 H 4.947339 5.310335 4.322108 3.578115 4.206203 28 C 4.136687 4.690581 3.943177 3.161161 3.781358 29 H 5.236675 5.769233 5.019054 4.002324 4.437919 30 H 3.952475 4.728592 3.748171 3.817489 4.577974 21 22 23 24 25 21 H 0.000000 22 C 2.227705 0.000000 23 H 2.334604 1.102697 0.000000 24 H 2.954930 1.104652 1.773439 0.000000 25 C 3.370088 1.562772 2.173107 2.176860 0.000000 26 H 3.465336 2.176039 2.372180 3.051576 1.105006 27 H 4.269535 2.175312 2.571079 2.374354 1.101952 28 C 4.038210 2.682430 3.577507 3.086591 1.581196 29 H 4.965280 3.344643 4.254472 3.432000 2.231640 30 H 4.526462 3.473662 4.217074 4.065709 2.213219 26 27 28 29 30 26 H 0.000000 27 H 1.776471 0.000000 28 C 2.179333 2.198376 0.000000 29 H 2.976579 2.349225 1.100454 0.000000 30 H 2.288747 2.836993 1.102589 1.772377 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7726871 0.6245811 0.5575040 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3008355706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000009 0.000130 -0.000183 Rot= 1.000000 -0.000040 0.000032 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670865457382E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.68D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.38D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.41D-09 NDo= 93 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 0.000026034 -0.000003563 -0.000006390 2 6 -0.000042713 -0.000027402 0.000067631 3 6 -0.000002015 -0.000070583 0.000127313 4 6 -0.000018827 -0.000052374 0.000052232 5 1 -0.000004276 0.000004037 -0.000002937 6 1 -0.000005368 -0.000000682 0.000003170 7 6 -0.000075843 0.000023925 -0.000009018 8 1 0.000005550 -0.000008027 0.000000909 9 1 -0.000007660 0.000009412 0.000004749 10 6 -0.000194391 0.000131501 -0.000153680 11 1 0.000014017 0.000020220 -0.000038209 12 1 -0.000048780 0.000024397 -0.000032030 13 6 0.000043372 0.000061266 -0.000106392 14 1 0.000002773 0.000004615 -0.000027709 15 1 0.000039402 -0.000009002 0.000010561 16 6 0.000019531 -0.000112224 0.000245689 17 1 0.000002062 -0.000057458 0.000066445 18 1 -0.000044226 -0.000030403 -0.000023397 19 6 -0.000070153 -0.000004648 -0.000011211 20 1 -0.000012284 0.000001061 -0.000002226 21 1 -0.000009850 -0.000003324 0.000001663 22 6 0.000011239 0.000054057 -0.000052848 23 1 -0.000002159 0.000002056 -0.000004385 24 1 -0.000004708 0.000012393 -0.000006400 25 6 0.000154649 0.000022074 -0.000050372 26 1 0.000020851 -0.000003723 -0.000001522 27 1 0.000014510 0.000007941 -0.000013677 28 6 0.000154569 0.000001190 -0.000031094 29 1 0.000013830 0.000005892 -0.000007589 30 1 0.000020864 -0.000002624 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245689 RMS 0.000057277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.083080325 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.69741 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690858 -0.958619 -0.976810 2 6 0 -1.278054 -0.938610 -0.766409 3 6 0 -0.507945 0.119413 -0.437273 4 6 0 0.888220 0.153714 -0.864913 5 1 0 2.526976 -0.990448 -1.666708 6 1 0 -0.879955 -1.764063 -1.355741 7 6 0 -2.717879 -1.074858 -0.379127 8 1 0 -3.347984 -0.883392 -1.273907 9 1 0 -2.931024 -2.119783 -0.077481 10 6 0 -3.113163 -0.115063 0.753187 11 1 0 -4.211527 -0.089772 0.867356 12 1 0 -2.708252 -0.485565 1.714417 13 6 0 -2.572079 1.291651 0.469713 14 1 0 -2.889450 1.991949 1.263363 15 1 0 -3.008178 1.673507 -0.473893 16 6 0 -1.040178 1.281786 0.362400 17 1 0 -0.695906 2.237898 -0.083196 18 1 0 -0.591093 1.238544 1.376962 19 6 0 1.779355 1.344873 -0.658776 20 1 0 2.398488 1.589327 -1.538271 21 1 0 1.222894 2.261112 -0.404027 22 6 0 2.699375 0.884406 0.538173 23 1 0 2.707603 1.680321 1.301333 24 1 0 3.730394 0.799907 0.150739 25 6 0 2.333606 -0.459616 1.246815 26 1 0 1.512136 -0.259604 1.958297 27 1 0 3.204838 -0.785028 1.837894 28 6 0 1.869501 -1.657853 0.325342 29 1 0 2.631766 -2.450450 0.283549 30 1 0 0.951813 -2.111153 0.735329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.976425 0.000000 3 C 2.507585 1.349375 0.000000 4 C 1.376238 2.428090 1.460592 0.000000 5 H 1.084467 3.910433 3.457463 2.153486 0.000000 6 H 2.720553 1.089572 2.128252 2.654284 3.507472 7 C 4.450584 1.497213 2.512663 3.840486 5.401250 8 H 5.048153 2.131950 3.125924 4.380444 5.889051 9 H 4.849627 2.145250 3.318849 4.513919 5.795758 10 C 5.175239 2.520918 2.873907 4.324530 6.199466 11 H 6.244517 3.463377 3.932218 5.391425 7.255352 12 H 5.178672 2.899174 3.136419 4.471715 6.252562 13 C 5.032770 2.859469 2.541145 3.879407 5.981023 14 H 5.890963 3.912128 3.474208 4.709508 6.842345 15 H 5.409431 3.146752 2.944098 4.200546 6.257587 16 C 3.777758 2.502190 1.507933 2.549032 4.690940 17 H 4.088142 3.300890 2.156079 2.732098 4.828737 18 H 3.946526 3.131446 2.133265 2.896762 4.894353 19 C 2.327027 3.817543 2.604334 1.501824 2.651149 20 H 2.703333 4.528046 3.438051 2.189819 2.586164 21 H 3.303595 4.077289 2.753867 2.183014 3.723928 22 C 2.590178 4.565662 3.438547 2.404754 2.899362 23 H 3.631488 5.198059 3.974787 3.214546 3.996862 24 H 2.919501 5.380349 4.332707 3.086595 2.820762 25 C 2.367833 4.162523 3.353482 2.631485 2.967793 26 H 3.022484 3.958564 3.156443 2.920722 3.834670 27 H 3.200754 5.186744 4.447376 3.681456 3.575462 28 C 1.488772 3.408275 3.064719 2.379368 2.201356 29 H 2.167803 4.321431 4.120869 3.337751 2.438461 30 H 2.192246 2.932982 2.912269 2.773885 3.083327 6 7 8 9 10 6 H 0.000000 7 C 2.192429 0.000000 8 H 2.621726 1.111001 0.000000 9 H 2.442820 1.108282 1.770297 0.000000 10 C 3.486259 1.536096 2.180500 2.177633 0.000000 11 H 4.341058 2.180619 2.441423 2.579409 1.104571 12 H 3.795141 2.174921 3.081818 2.435404 1.106882 13 C 3.941187 2.518363 2.893623 3.473636 1.533615 14 H 5.000540 3.483175 3.862069 4.325035 2.179409 15 H 4.138100 2.765278 2.700597 3.814727 2.171573 16 C 3.500697 2.986355 3.562508 3.916563 2.530054 17 H 4.203443 3.892339 4.265414 4.897465 3.475499 18 H 4.070228 3.599846 4.373804 4.343851 2.929537 19 C 4.150081 5.114530 5.624336 5.876174 5.297338 20 H 4.693265 5.883767 6.261483 6.655457 6.207579 21 H 4.640018 5.163236 5.615828 6.045982 5.078065 22 C 4.838688 5.833249 6.555860 6.411363 5.901760 23 H 5.638652 6.312750 7.062197 6.938013 6.115978 24 H 5.486232 6.736151 7.413943 7.276755 6.930685 25 C 4.336111 5.342257 6.230096 5.676817 5.479935 26 H 4.355266 4.901144 5.870010 5.229371 4.781901 27 H 5.276680 6.330700 7.254823 6.564986 6.445354 28 C 3.224411 4.677629 5.511763 4.839492 5.233564 29 H 3.935808 5.563281 6.374853 5.584292 6.219229 30 H 2.801503 3.972727 4.902314 3.967009 4.528656 11 12 13 14 15 11 H 0.000000 12 H 1.770312 0.000000 13 C 2.180422 2.174012 0.000000 14 H 2.497653 2.524749 1.104999 0.000000 15 H 2.521141 3.088729 1.107424 1.770187 0.000000 16 C 3.491935 2.780998 1.535686 2.176206 2.173903 17 H 4.322174 3.833823 2.172813 2.585604 2.412008 18 H 3.889944 2.751143 2.179501 2.421357 3.075249 19 C 6.346492 5.396403 4.495698 5.090292 4.802359 20 H 7.231785 6.400309 5.369092 5.997796 5.511082 21 H 6.056071 5.242704 4.013115 4.445673 4.272251 22 C 6.986985 5.701123 5.287604 5.743476 5.850053 23 H 7.155133 5.847494 5.358889 5.605850 5.985117 24 H 8.023664 6.749347 6.329670 6.817715 6.823613 25 C 6.566548 5.063562 5.266552 5.769815 6.003808 26 H 5.829178 4.233463 4.615526 4.992633 5.485043 27 H 7.511844 5.921956 6.289458 6.721759 7.070383 28 C 6.303298 4.925404 5.333671 6.070300 5.960577 29 H 7.262527 5.867192 6.412330 7.153934 7.027781 30 H 5.546485 4.122769 4.905858 5.645313 5.609581 16 17 18 19 20 16 C 0.000000 17 H 1.109607 0.000000 18 H 1.110353 1.772500 0.000000 19 C 2.999425 2.693641 3.126430 0.000000 20 H 3.941010 3.480397 4.190374 1.102994 0.000000 21 H 2.582244 1.945575 2.740094 1.101835 1.766304 22 C 3.764713 3.707556 3.414112 1.578339 2.213383 23 H 3.884107 3.716408 3.329006 2.194584 2.857829 24 H 4.799518 4.659901 4.513456 2.181480 2.291269 25 C 3.898345 4.268894 3.384458 2.682285 3.458191 26 H 3.381875 3.909048 2.646879 3.081368 4.053413 27 H 4.946612 5.295703 4.326245 3.577966 4.205502 28 C 4.136313 4.682423 3.943290 3.161167 3.781145 29 H 5.236314 5.760946 5.019068 4.002382 4.437707 30 H 3.952106 4.722203 3.743357 3.817391 4.577737 21 22 23 24 25 21 H 0.000000 22 C 2.227792 0.000000 23 H 2.334509 1.102707 0.000000 24 H 2.954733 1.104648 1.773443 0.000000 25 C 3.370656 1.562804 2.173057 2.176878 0.000000 26 H 3.466734 2.176017 2.371509 3.051311 1.105000 27 H 4.270045 2.175265 2.571592 2.373757 1.101958 28 C 4.038362 2.682735 3.577482 3.087716 1.581226 29 H 4.965531 3.345246 4.254986 3.433576 2.231636 30 H 4.526402 3.473646 4.216447 4.066513 2.213265 26 27 28 29 30 26 H 0.000000 27 H 1.776460 0.000000 28 C 2.179300 2.198354 0.000000 29 H 2.976265 2.349048 1.100457 0.000000 30 H 2.288633 2.837319 1.102598 1.772419 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7755479 0.6236025 0.5564869 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2339109947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000017 0.000121 -0.000200 Rot= 1.000000 -0.000038 0.000028 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670568614934E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.39D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.39D-09 NDo= 93 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 0.000016149 -0.000002530 0.000002319 2 6 -0.000036888 -0.000019507 0.000055806 3 6 -0.000005838 -0.000055354 0.000110430 4 6 -0.000017204 -0.000041379 0.000051684 5 1 -0.000004600 0.000003289 -0.000001555 6 1 -0.000004255 -0.000000101 0.000002644 7 6 -0.000065727 0.000020410 -0.000011504 8 1 0.000005541 -0.000006951 0.000001847 9 1 -0.000006494 0.000008491 0.000003200 10 6 -0.000166021 0.000106826 -0.000134086 11 1 0.000016914 0.000016145 -0.000033283 12 1 -0.000042957 0.000022154 -0.000032253 13 6 0.000033820 0.000048747 -0.000089636 14 1 0.000003046 0.000002665 -0.000024467 15 1 0.000034500 -0.000009693 0.000013301 16 6 0.000003624 -0.000089071 0.000207198 17 1 -0.000003096 -0.000054141 0.000057989 18 1 -0.000041321 -0.000023751 -0.000026547 19 6 -0.000056954 -0.000003598 -0.000003736 20 1 -0.000012048 0.000001058 -0.000000699 21 1 -0.000007365 -0.000003372 0.000003154 22 6 0.000026978 0.000039069 -0.000055944 23 1 0.000001701 0.000002040 -0.000004583 24 1 -0.000003594 0.000008646 -0.000007813 25 6 0.000144737 0.000019144 -0.000043958 26 1 0.000020289 -0.000002292 -0.000001507 27 1 0.000012619 0.000006679 -0.000013084 28 6 0.000126410 0.000003016 -0.000020285 29 1 0.000010533 0.000004380 -0.000006169 30 1 0.000017500 -0.000001021 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207198 RMS 0.000048988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 21 Maximum DWI gradient std dev = 0.095007753 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.87272 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691534 -0.958798 -0.976773 2 6 0 -1.279737 -0.939821 -0.763847 3 6 0 -0.508219 0.116307 -0.432062 4 6 0 0.887099 0.151881 -0.862206 5 1 0 2.525758 -0.988576 -1.669100 6 1 0 -0.882296 -1.764679 -1.354513 7 6 0 -2.720786 -1.074168 -0.380293 8 1 0 -3.347543 -0.886739 -1.278329 9 1 0 -2.934813 -2.117904 -0.075037 10 6 0 -3.121585 -0.109970 0.746356 11 1 0 -4.220832 -0.079679 0.850647 12 1 0 -2.727027 -0.480292 1.711953 13 6 0 -2.572003 1.293980 0.465499 14 1 0 -2.893158 1.996894 1.255278 15 1 0 -2.997835 1.676349 -0.482571 16 6 0 -1.039379 1.276288 0.371797 17 1 0 -0.685348 2.233788 -0.063109 18 1 0 -0.599305 1.222339 1.389769 19 6 0 1.776448 1.344869 -0.658817 20 1 0 2.392144 1.590930 -1.540241 21 1 0 1.218359 2.259725 -0.402044 22 6 0 2.701200 0.886357 0.535148 23 1 0 2.709676 1.682059 1.298542 24 1 0 3.731265 0.804660 0.144584 25 6 0 2.341119 -0.458804 1.244592 26 1 0 1.522179 -0.260810 1.959534 27 1 0 3.215473 -0.782608 1.831944 28 6 0 1.875732 -1.657777 0.324666 29 1 0 2.639081 -2.449189 0.280312 30 1 0 0.960078 -2.112459 0.737684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978951 0.000000 3 C 2.508281 1.349343 0.000000 4 C 1.376172 2.428305 1.460548 0.000000 5 H 1.084497 3.911988 3.457751 2.153352 0.000000 6 H 2.723368 1.089604 2.128135 2.654492 3.509435 7 C 4.453949 1.497259 2.513038 3.840868 5.403200 8 H 5.048606 2.131509 3.127943 4.379964 5.887167 9 H 4.853837 2.145138 3.317758 4.514263 5.799504 10 C 5.182257 2.522255 2.875683 4.327306 6.204744 11 H 6.250471 3.463593 3.932842 5.392443 7.258905 12 H 5.194410 2.904376 3.142585 4.481946 6.267505 13 C 5.033179 2.858515 2.540026 3.877186 5.979443 14 H 5.893858 3.912069 3.474429 4.709369 6.843220 15 H 5.401705 3.142503 2.938447 4.190565 6.246579 16 C 3.777848 2.501719 1.507939 2.549191 4.690957 17 H 4.083742 3.303956 2.156670 2.728641 4.824317 18 H 3.950420 3.126657 2.133230 2.902872 4.900086 19 C 2.327055 3.817212 2.603937 1.501842 2.650868 20 H 2.703603 4.526611 3.437249 2.189922 2.586177 21 H 3.303498 4.075351 2.752493 2.182772 3.723733 22 C 2.590353 4.568389 3.439309 2.404791 2.899115 23 H 3.631500 5.200300 3.975100 3.214353 3.996626 24 H 2.920228 5.383178 4.333541 3.086912 2.821063 25 C 2.367788 4.168430 3.355689 2.631674 2.967213 26 H 3.022874 3.965929 3.159820 2.921619 3.834553 27 H 3.200363 5.193241 4.449680 3.681445 3.574275 28 C 1.488706 3.414280 3.066469 2.379270 2.201243 29 H 2.167804 4.327308 4.122468 3.337717 2.438532 30 H 2.192104 2.940484 2.914034 2.773483 3.083354 6 7 8 9 10 6 H 0.000000 7 C 2.192249 0.000000 8 H 2.618019 1.111046 0.000000 9 H 2.444310 1.108320 1.770317 0.000000 10 C 3.487997 1.536117 2.180316 2.177468 0.000000 11 H 4.341403 2.180450 2.438548 2.581685 1.104599 12 H 3.802091 2.174907 3.080913 2.432752 1.106883 13 C 3.939917 2.519052 2.897919 3.473436 1.533623 14 H 5.000401 3.483708 3.865355 4.324700 2.179462 15 H 4.132368 2.766327 2.706465 3.816597 2.171754 16 C 3.500330 2.986203 3.567804 3.913166 2.529345 17 H 4.206454 3.896945 4.278052 4.898720 3.476160 18 H 4.066134 3.592735 4.372616 4.330990 2.924197 19 C 4.149965 5.114140 5.623092 5.876017 5.299226 20 H 4.692182 5.881350 6.257113 6.654228 6.206674 21 H 4.638511 5.160638 5.613874 6.043129 5.076356 22 C 4.841514 5.837775 6.558953 6.415805 5.911184 23 H 5.641008 6.317055 7.066038 6.941663 6.125347 24 H 5.489421 6.740508 7.415864 7.281910 6.939757 25 C 4.341781 5.351804 6.237719 5.685903 5.496458 26 H 4.361884 4.913154 5.881304 5.239566 4.801988 27 H 5.282961 6.341779 7.263458 6.576139 6.464460 28 C 3.230757 4.686741 5.517852 4.849002 5.248495 29 H 3.942247 5.572724 6.380461 5.595027 6.234935 30 H 2.809374 3.984554 4.911445 3.978784 4.546427 11 12 13 14 15 11 H 0.000000 12 H 1.770253 0.000000 13 C 2.180348 2.173872 0.000000 14 H 2.497719 2.524401 1.104980 0.000000 15 H 2.521275 3.088749 1.107418 1.770261 0.000000 16 C 3.491359 2.780242 1.535587 2.176306 2.173831 17 H 4.322815 3.832170 2.173046 2.582381 2.415425 18 H 3.886048 2.744077 2.179666 2.424827 3.076479 19 C 6.346274 5.406759 4.491737 5.088626 4.789021 20 H 7.227637 6.408794 5.362269 5.992842 5.493436 21 H 6.052012 5.248118 4.006512 4.440762 4.257124 22 C 6.996235 5.719987 5.289393 5.748802 5.842845 23 H 7.164934 5.865527 5.361035 5.611840 5.978969 24 H 8.032212 6.768847 6.330372 6.821880 6.814246 25 C 6.584689 5.089695 5.274277 5.781714 6.003865 26 H 5.851890 4.262067 4.627292 5.008832 5.490627 27 H 7.533637 5.951394 6.298751 6.735988 7.071678 28 C 6.319426 4.949386 5.339948 6.079882 5.959839 29 H 7.279992 5.892476 6.418801 7.164069 7.026868 30 H 5.566578 4.148242 4.914621 5.657040 5.613302 16 17 18 19 20 16 C 0.000000 17 H 1.109634 0.000000 18 H 1.110334 1.772367 0.000000 19 C 2.999292 2.684303 3.139413 0.000000 20 H 3.940843 3.473635 4.203520 1.102967 0.000000 21 H 2.581349 1.933818 2.755116 1.101979 1.766508 22 C 3.764395 3.693534 3.425871 1.578275 2.213409 23 H 3.883159 3.699282 3.342008 2.194507 2.857939 24 H 4.799282 4.646721 4.525348 2.181419 2.291309 25 C 3.898729 4.256717 3.390193 2.682360 3.458224 26 H 3.383070 3.897086 2.650482 3.081983 4.053912 27 H 4.947206 5.282639 4.332189 3.577825 4.205137 28 C 4.136283 4.674802 3.944023 3.161167 3.781357 29 H 5.236280 5.753263 5.019777 4.002621 4.438238 30 H 3.951621 4.715777 3.738685 3.817039 4.577646 21 22 23 24 25 21 H 0.000000 22 C 2.227844 0.000000 23 H 2.334462 1.102716 0.000000 24 H 2.954778 1.104649 1.773440 0.000000 25 C 3.370816 1.562827 2.173025 2.176894 0.000000 26 H 3.467341 2.175996 2.371034 3.051120 1.104991 27 H 4.270240 2.175224 2.571950 2.373319 1.101964 28 C 4.038202 2.682968 3.577485 3.088532 1.581261 29 H 4.965676 3.345843 4.255465 3.434941 2.231647 30 H 4.525669 3.473532 4.215924 4.067042 2.213324 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179291 2.198343 0.000000 29 H 2.975947 2.348889 1.100456 0.000000 30 H 2.288554 2.837730 1.102606 1.772464 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7786117 0.6225245 0.5553907 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1589896498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\New\SJP115_TS_IRC_9.chk" B after Tr= 0.000026 0.000113 -0.000217 Rot= 1.000000 -0.000038 0.000024 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670319630440E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.61D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.33D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.40D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.37D-09 NDo= 93 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 0.000008803 -0.000001874 0.000008888 2 6 -0.000031568 -0.000013045 0.000045224 3 6 -0.000008715 -0.000042390 0.000093413 4 6 -0.000014822 -0.000032230 0.000049279 5 1 -0.000004739 0.000002646 -0.000000352 6 1 -0.000003294 0.000000248 0.000002223 7 6 -0.000056104 0.000017835 -0.000013194 8 1 0.000005418 -0.000005703 0.000002580 9 1 -0.000005516 0.000007495 0.000001780 10 6 -0.000138214 0.000084529 -0.000113746 11 1 0.000019064 0.000012492 -0.000028229 12 1 -0.000037024 0.000019799 -0.000031726 13 6 0.000025811 0.000037587 -0.000073255 14 1 0.000003233 0.000001103 -0.000021067 15 1 0.000029607 -0.000009945 0.000015242 16 6 -0.000008380 -0.000068093 0.000170092 17 1 -0.000007031 -0.000049795 0.000049404 18 1 -0.000037574 -0.000017728 -0.000028310 19 6 -0.000044678 -0.000002822 0.000002039 20 1 -0.000011704 0.000000769 0.000001100 21 1 -0.000004933 -0.000003593 0.000003986 22 6 0.000036330 0.000027215 -0.000055679 23 1 0.000004159 0.000001700 -0.000004987 24 1 -0.000003498 0.000005749 -0.000008139 25 6 0.000131533 0.000016086 -0.000037579 26 1 0.000019448 -0.000001301 -0.000001829 27 1 0.000010296 0.000005601 -0.000012418 28 6 0.000101651 0.000004174 -0.000011752 29 1 0.000007694 0.000003248 -0.000004893 30 1 0.000014747 0.000000241 0.000001904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170092 RMS 0.000041229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 23 Maximum DWI gradient std dev = 0.108072415 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.04803 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001289 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.090366 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02333 -11.04803 2 -0.02331 -10.87272 3 -0.02328 -10.69741 4 -0.02324 -10.52210 5 -0.02320 -10.34678 6 -0.02316 -10.17146 7 -0.02310 -9.99613 8 -0.02304 -9.82079 9 -0.02298 -9.64545 10 -0.02290 -9.47011 11 -0.02282 -9.29475 12 -0.02272 -9.11940 13 -0.02262 -8.94404 14 -0.02250 -8.76867 15 -0.02238 -8.59330 16 -0.02224 -8.41792 17 -0.02209 -8.24255 18 -0.02192 -8.06716 19 -0.02175 -7.89178 20 -0.02156 -7.71639 21 -0.02135 -7.54101 22 -0.02114 -7.36562 23 -0.02091 -7.19023 24 -0.02066 -7.01484 25 -0.02040 -6.83945 26 -0.02013 -6.66406 27 -0.01984 -6.48866 28 -0.01953 -6.31327 29 -0.01921 -6.13788 30 -0.01888 -5.96249 31 -0.01853 -5.78710 32 -0.01817 -5.61170 33 -0.01779 -5.43631 34 -0.01740 -5.26092 35 -0.01699 -5.08553 36 -0.01657 -4.91013 37 -0.01614 -4.73474 38 -0.01569 -4.55935 39 -0.01523 -4.38396 40 -0.01475 -4.20857 41 -0.01426 -4.03318 42 -0.01375 -3.85779 43 -0.01323 -3.68241 44 -0.01270 -3.50703 45 -0.01215 -3.33164 46 -0.01158 -3.15627 47 -0.01101 -2.98090 48 -0.01041 -2.80554 49 -0.00980 -2.63018 50 -0.00916 -2.45484 51 -0.00851 -2.27951 52 -0.00783 -2.10418 53 -0.00712 -1.92886 54 -0.00639 -1.75354 55 -0.00562 -1.57822 56 -0.00484 -1.40288 57 -0.00403 -1.22754 58 -0.00323 -1.05219 59 -0.00244 -0.87684 60 -0.00170 -0.70148 61 -0.00104 -0.52612 62 -0.00050 -0.35076 63 -0.00013 -0.17541 64 0.00000 0.00000 65 -0.00015 0.17541 66 -0.00063 0.35077 67 -0.00148 0.52614 68 -0.00270 0.70152 69 -0.00429 0.87689 70 -0.00623 1.05227 71 -0.00848 1.22765 72 -0.01100 1.40303 73 -0.01374 1.57841 74 -0.01666 1.75379 75 -0.01970 1.92917 76 -0.02284 2.10455 77 -0.02603 2.27993 78 -0.02924 2.45531 79 -0.03242 2.63068 80 -0.03554 2.80606 81 -0.03857 2.98144 82 -0.04147 3.15681 83 -0.04420 3.33217 84 -0.04673 3.50752 85 -0.04904 3.68284 86 -0.05111 3.85813 87 -0.05294 4.03336 88 -0.05454 4.20853 89 -0.05594 4.38366 90 -0.05718 4.55879 91 -0.05831 4.73398 92 -0.05936 4.90923 93 -0.06033 5.08453 94 -0.06126 5.25985 95 -0.06214 5.43520 96 -0.06298 5.61055 97 -0.06378 5.78592 98 -0.06456 5.96129 99 -0.06530 6.13667 100 -0.06602 6.31205 101 -0.06671 6.48743 102 -0.06737 6.66282 103 -0.06800 6.83820 104 -0.06862 7.01359 105 -0.06920 7.18897 106 -0.06976 7.36436 107 -0.07030 7.53974 108 -0.07082 7.71513 109 -0.07131 7.89051 110 -0.07179 8.06590 111 -0.07224 8.24128 112 -0.07267 8.41666 113 -0.07309 8.59204 114 -0.07348 8.76742 115 -0.07386 8.94280 116 -0.07422 9.11818 117 -0.07456 9.29356 118 -0.07489 9.46894 119 -0.07521 9.64432 120 -0.07551 9.81970 121 -0.07580 9.99508 122 -0.07607 10.17046 123 -0.07633 10.34584 124 -0.07658 10.52122 125 -0.07682 10.69660 126 -0.07705 10.87198 127 -0.07726 11.04736 128 -0.07747 11.22275 129 -0.07767 11.39813 130 -0.07785 11.57352 131 -0.07802 11.74891 132 -0.07819 11.92430 133 -0.07834 12.09969 134 -0.07849 12.27508 135 -0.07862 12.45047 136 -0.07875 12.62586 137 -0.07886 12.80125 138 -0.07897 12.97664 139 -0.07906 13.15203 140 -0.07915 13.32743 141 -0.07922 13.50281 142 -0.07929 13.67820 143 -0.07935 13.85358 144 -0.07940 14.02895 145 -0.07944 14.20429 146 -0.07947 14.37957 147 -0.07949 14.55468 -------------------------------------------------------------------------- Total number of points: 146 Total number of gradient calculations: 147 Total number of Hessian calculations: 147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691534 -0.958798 -0.976773 2 6 0 -1.279737 -0.939821 -0.763847 3 6 0 -0.508219 0.116307 -0.432062 4 6 0 0.887099 0.151881 -0.862206 5 1 0 2.525758 -0.988576 -1.669100 6 1 0 -0.882296 -1.764679 -1.354513 7 6 0 -2.720786 -1.074168 -0.380293 8 1 0 -3.347543 -0.886739 -1.278329 9 1 0 -2.934813 -2.117904 -0.075037 10 6 0 -3.121585 -0.109970 0.746356 11 1 0 -4.220832 -0.079679 0.850647 12 1 0 -2.727027 -0.480292 1.711953 13 6 0 -2.572003 1.293980 0.465499 14 1 0 -2.893158 1.996894 1.255278 15 1 0 -2.997835 1.676349 -0.482571 16 6 0 -1.039379 1.276288 0.371797 17 1 0 -0.685348 2.233788 -0.063109 18 1 0 -0.599305 1.222339 1.389769 19 6 0 1.776448 1.344869 -0.658817 20 1 0 2.392144 1.590930 -1.540241 21 1 0 1.218359 2.259725 -0.402044 22 6 0 2.701200 0.886357 0.535148 23 1 0 2.709676 1.682059 1.298542 24 1 0 3.731265 0.804660 0.144584 25 6 0 2.341119 -0.458804 1.244592 26 1 0 1.522179 -0.260810 1.959534 27 1 0 3.215473 -0.782608 1.831944 28 6 0 1.875732 -1.657777 0.324666 29 1 0 2.639081 -2.449189 0.280312 30 1 0 0.960078 -2.112459 0.737684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978951 0.000000 3 C 2.508281 1.349343 0.000000 4 C 1.376172 2.428305 1.460548 0.000000 5 H 1.084497 3.911988 3.457751 2.153352 0.000000 6 H 2.723368 1.089604 2.128135 2.654492 3.509435 7 C 4.453949 1.497259 2.513038 3.840868 5.403200 8 H 5.048606 2.131509 3.127943 4.379964 5.887167 9 H 4.853837 2.145138 3.317758 4.514263 5.799504 10 C 5.182257 2.522255 2.875683 4.327306 6.204744 11 H 6.250471 3.463593 3.932842 5.392443 7.258905 12 H 5.194410 2.904376 3.142585 4.481946 6.267505 13 C 5.033179 2.858515 2.540026 3.877186 5.979443 14 H 5.893858 3.912069 3.474429 4.709369 6.843220 15 H 5.401705 3.142503 2.938447 4.190565 6.246579 16 C 3.777848 2.501719 1.507939 2.549191 4.690957 17 H 4.083742 3.303956 2.156670 2.728641 4.824317 18 H 3.950420 3.126657 2.133230 2.902872 4.900086 19 C 2.327055 3.817212 2.603937 1.501842 2.650868 20 H 2.703603 4.526611 3.437249 2.189922 2.586177 21 H 3.303498 4.075351 2.752493 2.182772 3.723733 22 C 2.590353 4.568389 3.439309 2.404791 2.899115 23 H 3.631500 5.200300 3.975100 3.214353 3.996626 24 H 2.920228 5.383178 4.333541 3.086912 2.821063 25 C 2.367788 4.168430 3.355689 2.631674 2.967213 26 H 3.022874 3.965929 3.159820 2.921619 3.834553 27 H 3.200363 5.193241 4.449680 3.681445 3.574275 28 C 1.488706 3.414280 3.066469 2.379270 2.201243 29 H 2.167804 4.327308 4.122468 3.337717 2.438532 30 H 2.192104 2.940484 2.914034 2.773483 3.083354 6 7 8 9 10 6 H 0.000000 7 C 2.192249 0.000000 8 H 2.618019 1.111046 0.000000 9 H 2.444310 1.108320 1.770317 0.000000 10 C 3.487997 1.536117 2.180316 2.177468 0.000000 11 H 4.341403 2.180450 2.438548 2.581685 1.104599 12 H 3.802091 2.174907 3.080913 2.432752 1.106883 13 C 3.939917 2.519052 2.897919 3.473436 1.533623 14 H 5.000401 3.483708 3.865355 4.324700 2.179462 15 H 4.132368 2.766327 2.706465 3.816597 2.171754 16 C 3.500330 2.986203 3.567804 3.913166 2.529345 17 H 4.206454 3.896945 4.278052 4.898720 3.476160 18 H 4.066134 3.592735 4.372616 4.330990 2.924197 19 C 4.149965 5.114140 5.623092 5.876017 5.299226 20 H 4.692182 5.881350 6.257113 6.654228 6.206674 21 H 4.638511 5.160638 5.613874 6.043129 5.076356 22 C 4.841514 5.837775 6.558953 6.415805 5.911184 23 H 5.641008 6.317055 7.066038 6.941663 6.125347 24 H 5.489421 6.740508 7.415864 7.281910 6.939757 25 C 4.341781 5.351804 6.237719 5.685903 5.496458 26 H 4.361884 4.913154 5.881304 5.239566 4.801988 27 H 5.282961 6.341779 7.263458 6.576139 6.464460 28 C 3.230757 4.686741 5.517852 4.849002 5.248495 29 H 3.942247 5.572724 6.380461 5.595027 6.234935 30 H 2.809374 3.984554 4.911445 3.978784 4.546427 11 12 13 14 15 11 H 0.000000 12 H 1.770253 0.000000 13 C 2.180348 2.173872 0.000000 14 H 2.497719 2.524401 1.104980 0.000000 15 H 2.521275 3.088749 1.107418 1.770261 0.000000 16 C 3.491359 2.780242 1.535587 2.176306 2.173831 17 H 4.322815 3.832170 2.173046 2.582381 2.415425 18 H 3.886048 2.744077 2.179666 2.424827 3.076479 19 C 6.346274 5.406759 4.491737 5.088626 4.789021 20 H 7.227637 6.408794 5.362269 5.992842 5.493436 21 H 6.052012 5.248118 4.006512 4.440762 4.257124 22 C 6.996235 5.719987 5.289393 5.748802 5.842845 23 H 7.164934 5.865527 5.361035 5.611840 5.978969 24 H 8.032212 6.768847 6.330372 6.821880 6.814246 25 C 6.584689 5.089695 5.274277 5.781714 6.003865 26 H 5.851890 4.262067 4.627292 5.008832 5.490627 27 H 7.533637 5.951394 6.298751 6.735988 7.071678 28 C 6.319426 4.949386 5.339948 6.079882 5.959839 29 H 7.279992 5.892476 6.418801 7.164069 7.026868 30 H 5.566578 4.148242 4.914621 5.657040 5.613302 16 17 18 19 20 16 C 0.000000 17 H 1.109634 0.000000 18 H 1.110334 1.772367 0.000000 19 C 2.999292 2.684303 3.139413 0.000000 20 H 3.940843 3.473635 4.203520 1.102967 0.000000 21 H 2.581349 1.933818 2.755116 1.101979 1.766508 22 C 3.764395 3.693534 3.425871 1.578275 2.213409 23 H 3.883159 3.699282 3.342008 2.194507 2.857939 24 H 4.799282 4.646721 4.525348 2.181419 2.291309 25 C 3.898729 4.256717 3.390193 2.682360 3.458224 26 H 3.383070 3.897086 2.650482 3.081983 4.053912 27 H 4.947206 5.282639 4.332189 3.577825 4.205137 28 C 4.136283 4.674802 3.944023 3.161167 3.781357 29 H 5.236280 5.753263 5.019777 4.002621 4.438238 30 H 3.951621 4.715777 3.738685 3.817039 4.577646 21 22 23 24 25 21 H 0.000000 22 C 2.227844 0.000000 23 H 2.334462 1.102716 0.000000 24 H 2.954778 1.104649 1.773440 0.000000 25 C 3.370816 1.562827 2.173025 2.176894 0.000000 26 H 3.467341 2.175996 2.371034 3.051120 1.104991 27 H 4.270240 2.175224 2.571950 2.373319 1.101964 28 C 4.038202 2.682968 3.577485 3.088532 1.581261 29 H 4.965676 3.345843 4.255465 3.434941 2.231647 30 H 4.525669 3.473532 4.215924 4.067042 2.213324 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179291 2.198343 0.000000 29 H 2.975947 2.348889 1.100456 0.000000 30 H 2.288554 2.837730 1.102606 1.772464 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7786117 0.6225245 0.5553907 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.186655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.013712 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854448 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 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.251976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860420 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867821 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248280 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867717 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 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0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245667 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878162 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866796 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269830 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863267 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858045 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.259874 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857137 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862964 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245684 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877461 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872765 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250365 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869327 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877364 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.227300 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871797 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856918 Mulliken charges: 1 1 C -0.213106 2 C -0.186655 3 C 0.014068 4 C -0.013712 5 H 0.138560 6 H 0.145552 7 C -0.251976 8 H 0.139580 9 H 0.132179 10 C -0.248280 11 H 0.122230 12 H 0.132283 13 C -0.245667 14 H 0.121838 15 H 0.133204 16 C -0.269830 17 H 0.136733 18 H 0.141955 19 C -0.259874 20 H 0.142863 21 H 0.137036 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250365 26 H 0.130673 27 H 0.122636 28 C -0.227300 29 H 0.128203 30 H 0.143082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074546 2 C -0.041103 3 C 0.014068 4 C -0.013712 7 C 0.019783 10 C 0.006232 13 C 0.009376 16 C 0.008858 19 C 0.020025 22 C 0.004091 25 C 0.002945 28 C 0.043985 APT charges: 1 1 C -0.213106 2 C -0.186655 3 C 0.014068 4 C -0.013712 5 H 0.138560 6 H 0.145552 7 C -0.251976 8 H 0.139580 9 H 0.132179 10 C -0.248280 11 H 0.122230 12 H 0.132283 13 C -0.245667 14 H 0.121838 15 H 0.133204 16 C -0.269830 17 H 0.136733 18 H 0.141955 19 C -0.259874 20 H 0.142863 21 H 0.137036 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250365 26 H 0.130673 27 H 0.122636 28 C -0.227300 29 H 0.128203 30 H 0.143082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074546 2 C -0.041103 3 C 0.014068 4 C -0.013712 7 C 0.019783 10 C 0.006232 13 C 0.009376 16 C 0.008858 19 C 0.020025 22 C 0.004091 25 C 0.002945 28 C 0.043985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.6618 Z= 1.1849 Tot= 1.3881 N-N= 4.131589896498D+02 E-N=-7.424946996890D+02 KE=-4.349037306807D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.619 0.145 71.988 -0.333 5.534 47.368 This type of calculation cannot be archived. WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 8 minutes 54.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 14:09:30 2018.