Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7932. 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=H:\YEAR 3\Transition states\Extension\IRC.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; --- IRC --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50999 0.4646 0.58237 C 0.86 0.39802 0.83126 C -1.0851 -0.74934 0.98842 H -0.81315 -1.25719 1.90901 C 1.2099 -0.99102 0.89179 H 1.81448 -1.38076 1.69772 C -1.25326 1.53254 -0.1511 H -1.22941 2.47361 0.43385 H -0.73324 1.75402 -1.10588 C -2.70832 1.11763 -0.42902 H -3.13759 1.75505 -1.22245 H -3.32365 1.28948 0.47505 C -2.79093 -0.36203 -0.83328 H -3.82658 -0.62363 -1.11457 H -2.16993 -0.5338 -1.73355 C -2.30956 -1.27567 0.30749 H -3.12251 -1.40349 1.05265 H -2.10203 -2.29198 -0.087 C 1.99185 1.33026 0.61628 H 2.53702 1.56464 1.54831 H 1.64399 2.29363 0.20316 C 2.94006 0.60091 -0.38925 H 3.41013 1.34801 -1.05142 H 3.75736 0.12591 0.18453 C 2.253 -0.4814 -1.26117 H 1.56248 0.02272 -1.96283 H 3.02 -0.98497 -1.87362 C 1.43717 -1.56091 -0.47327 H 0.50444 -1.78388 -1.02049 H 1.99915 -2.50893 -0.41553 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 -0.509986 0.464603 0.582365 2 6 0 0.860003 0.398018 0.831261 3 6 0 -1.085100 -0.749340 0.988417 4 1 0 -0.813152 -1.257191 1.909014 5 6 0 1.209896 -0.991019 0.891788 6 1 0 1.814477 -1.380759 1.697715 7 6 0 -1.253258 1.532540 -0.151101 8 1 0 -1.229407 2.473605 0.433850 9 1 0 -0.733239 1.754016 -1.105875 10 6 0 -2.708316 1.117626 -0.429019 11 1 0 -3.137593 1.755046 -1.222453 12 1 0 -3.323650 1.289481 0.475052 13 6 0 -2.790928 -0.362028 -0.833281 14 1 0 -3.826582 -0.623632 -1.114574 15 1 0 -2.169928 -0.533804 -1.733548 16 6 0 -2.309562 -1.275671 0.307485 17 1 0 -3.122514 -1.403490 1.052647 18 1 0 -2.102028 -2.291979 -0.087001 19 6 0 1.991854 1.330263 0.616283 20 1 0 2.537024 1.564644 1.548314 21 1 0 1.643992 2.293626 0.203164 22 6 0 2.940061 0.600912 -0.389251 23 1 0 3.410134 1.348009 -1.051417 24 1 0 3.757356 0.125908 0.184532 25 6 0 2.253005 -0.481402 -1.261165 26 1 0 1.562477 0.022721 -1.962833 27 1 0 3.019995 -0.984967 -1.873616 28 6 0 1.437172 -1.560906 -0.473274 29 1 0 0.504439 -1.783877 -1.020490 30 1 0 1.999145 -2.508933 -0.415533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394006 0.000000 3 C 1.403315 2.263748 0.000000 4 H 2.194648 2.588574 1.085987 0.000000 5 C 2.274329 1.433706 2.309708 2.279982 0.000000 6 H 3.170567 2.196773 3.051121 2.639006 1.080247 7 C 1.493625 2.591920 2.556121 3.495764 3.677376 8 H 2.139091 2.971806 3.273491 4.033388 4.261869 9 H 2.136020 2.851254 3.282782 4.261843 3.911732 10 C 2.506390 3.852148 2.851231 3.833771 4.641476 11 H 3.439030 4.694682 3.920794 4.927746 5.559816 12 H 2.934049 4.292382 3.071065 3.852841 5.091894 13 C 2.808927 4.083830 2.525558 3.497584 4.402055 14 H 3.881194 5.176304 3.457470 4.315581 5.433836 15 H 3.019218 4.077624 2.938095 3.953781 4.304027 16 C 2.518449 3.622391 1.496663 2.191912 3.578969 17 H 3.245957 4.376629 2.140816 2.467371 4.354972 18 H 3.252905 4.105230 2.137850 2.591537 3.690442 19 C 2.647588 1.482020 3.732409 4.029160 2.464896 20 H 3.380446 2.165082 4.334488 4.395058 2.953592 21 H 2.851094 2.145338 4.162236 4.642821 3.384012 22 C 3.586843 2.420218 4.463527 4.777152 2.677457 23 H 4.337856 3.309098 5.363481 5.778180 3.753418 24 H 4.299208 2.981100 4.986148 5.077041 2.870068 25 C 3.453643 2.663096 4.034273 4.478080 2.446016 26 H 3.311857 2.905388 4.039260 4.719427 3.049728 27 H 4.538046 3.727542 5.009846 5.392162 3.305141 28 C 3.001414 2.423287 3.026059 3.291124 1.496603 29 H 2.941745 2.883760 2.762718 3.255063 2.187030 30 H 4.016647 3.361920 3.818352 3.857381 2.153152 6 7 8 9 10 6 H 0.000000 7 C 4.616972 0.000000 8 H 5.071361 1.108305 0.000000 9 H 4.917091 1.109534 1.770521 0.000000 10 C 5.587538 1.538371 2.184123 2.182672 0.000000 11 H 6.548561 2.178996 2.626945 2.407179 1.104591 12 H 5.918229 2.176619 2.406180 3.070074 1.107030 13 C 5.352897 2.533611 3.476317 2.964124 1.536108 14 H 6.348524 3.492757 4.328488 3.901545 2.180019 15 H 5.326010 2.759384 3.824487 2.773476 2.172298 16 C 4.353330 3.035149 3.903815 3.696131 2.535609 17 H 4.979007 3.682852 4.358742 4.509734 2.953459 18 H 4.399380 3.918095 4.872735 4.391100 3.479938 19 C 2.924141 3.340740 3.423016 3.251388 4.819696 20 H 3.036411 4.153947 4.031655 4.216065 5.623456 21 H 3.970372 3.016424 2.888257 2.766946 4.552496 22 C 3.090208 4.302159 4.644237 3.916163 5.672102 23 H 4.189275 4.753088 4.999833 4.163574 6.154339 24 H 2.886962 5.215124 5.517395 4.947861 6.569997 25 C 3.123479 4.193100 4.871585 3.733479 5.278642 26 H 3.928469 3.672913 4.421034 3.000345 4.668091 27 H 3.790030 5.250294 5.945043 4.709376 6.270670 28 C 2.210883 4.112374 4.920447 4.012428 4.935743 29 H 3.044231 3.852786 4.821564 3.749110 4.369251 30 H 2.402644 5.194377 5.997557 5.110306 5.942415 11 12 13 14 15 11 H 0.000000 12 H 1.769998 0.000000 13 C 2.180283 2.173249 0.000000 14 H 2.478801 2.537686 1.104600 0.000000 15 H 2.537012 3.087613 1.107081 1.770791 0.000000 16 C 3.494509 2.763414 1.538767 2.179164 2.176162 17 H 3.892641 2.761551 2.179752 2.408472 3.070286 18 H 4.328979 3.825587 2.180878 2.610244 2.409752 19 C 5.465585 5.317536 5.276371 6.377129 5.129998 20 H 6.317807 5.964487 6.145822 7.237058 6.109787 21 H 5.018566 5.075401 5.272118 6.338297 5.127494 22 C 6.242125 6.360442 5.828263 6.914699 5.404323 23 H 6.562596 6.904881 6.436224 7.500761 5.928205 24 H 7.223159 7.181849 6.644851 7.730822 6.264738 25 C 5.836244 6.103242 5.063457 6.083017 4.448396 26 H 5.063573 5.605551 4.513984 5.493566 3.780627 27 H 6.771084 7.136609 5.936091 6.897994 5.211379 28 C 5.699586 5.629339 4.409506 5.384873 3.956564 29 H 5.082240 5.131904 3.593904 4.484726 3.037001 30 H 6.724486 6.599488 5.265787 6.162963 4.797861 16 17 18 19 20 16 C 0.000000 17 H 1.110178 0.000000 18 H 1.109762 1.769068 0.000000 19 C 5.038693 5.815546 5.511362 0.000000 20 H 5.752951 6.409826 6.250488 1.104910 0.000000 21 H 5.327415 6.091787 5.928291 1.104420 1.771539 22 C 5.618322 6.546107 5.820896 1.562737 2.201222 23 H 6.437797 7.394141 6.675593 2.189305 2.750973 24 H 6.227924 7.101077 6.344469 2.180339 2.327890 25 C 4.889636 5.924540 4.860367 2.622049 3.487140 26 H 4.672564 5.751203 4.722836 2.923332 3.956693 27 H 5.765925 6.816788 5.579910 3.552036 4.294576 28 C 3.837833 4.810816 3.634503 3.139055 3.881437 29 H 3.152839 4.194923 2.814825 3.819594 4.684309 30 H 4.539675 5.441410 4.120027 3.975440 4.554123 21 22 23 24 25 21 H 0.000000 22 C 2.212698 0.000000 23 H 2.363773 1.103443 0.000000 24 H 3.027483 1.105815 1.772474 0.000000 25 C 3.196238 1.550382 2.174784 2.173002 0.000000 26 H 3.139299 2.169839 2.449674 3.072347 1.106032 27 H 4.117714 2.173647 2.504196 2.452288 1.103153 28 C 3.918898 2.634235 3.562108 2.943009 1.565786 29 H 4.407033 3.466689 4.272321 3.959902 2.193593 30 H 4.855254 3.249177 4.155868 3.223937 2.211429 26 27 28 29 30 26 H 0.000000 27 H 1.774191 0.000000 28 C 2.177696 2.190432 0.000000 29 H 2.295921 2.773825 1.104152 0.000000 30 H 2.999015 2.343206 1.103586 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): 1.7333935 0.6666648 0.5962454 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 416.5649236083 Hartrees. Integral buffers will 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) = 0.903657520458E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-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=7.66D-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= 87 RMS=1.68D-07 Max=2.84D-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 -- -1.09680 -1.06030 -0.97994 -0.96040 -0.93602 Alpha occ. eigenvalues -- -0.87948 -0.80812 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65628 -0.62002 -0.60093 -0.58098 -0.56435 Alpha occ. eigenvalues -- -0.55196 -0.52736 -0.52672 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48193 -0.46756 -0.46337 -0.46030 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41775 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27358 Alpha virt. eigenvalues -- 0.00624 0.06468 0.15078 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15940 0.16769 0.17400 0.17878 Alpha virt. eigenvalues -- 0.18414 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21327 0.21826 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 4.003383 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.061442 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123353 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.183659 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875100 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266715 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858619 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244671 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877384 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866993 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.242555 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867438 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277790 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860009 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.250887 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859336 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863706 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.243132 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878847 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871166 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.249955 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869351 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 4.239373 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.859295 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873591 Mulliken charges: 1 1 C -0.003383 2 C -0.061442 3 C -0.123353 4 H 0.146249 5 C -0.183659 6 H 0.124900 7 C -0.266715 8 H 0.140311 9 H 0.141381 10 C -0.244671 11 H 0.122616 12 H 0.133007 13 C -0.242555 14 H 0.121691 15 H 0.132562 16 C -0.277790 17 H 0.138947 18 H 0.139991 19 C -0.250887 20 H 0.140664 21 H 0.136294 22 C -0.243132 23 H 0.121153 24 H 0.128834 25 C -0.249955 26 H 0.130649 27 H 0.120550 28 C -0.239373 29 H 0.140705 30 H 0.126409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003383 2 C -0.061442 3 C 0.022897 5 C -0.058759 7 C 0.014977 10 C 0.010951 13 C 0.011699 16 C 0.001148 19 C 0.026071 22 C 0.006855 25 C 0.001245 28 C 0.027741 APT charges: 1 1 C -0.003383 2 C -0.061442 3 C -0.123353 4 H 0.146249 5 C -0.183659 6 H 0.124900 7 C -0.266715 8 H 0.140311 9 H 0.141381 10 C -0.244671 11 H 0.122616 12 H 0.133007 13 C -0.242555 14 H 0.121691 15 H 0.132562 16 C -0.277790 17 H 0.138947 18 H 0.139991 19 C -0.250887 20 H 0.140664 21 H 0.136294 22 C -0.243132 23 H 0.121153 24 H 0.128834 25 C -0.249955 26 H 0.130649 27 H 0.120550 28 C -0.239373 29 H 0.140705 30 H 0.126409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003383 2 C -0.061442 3 C 0.022897 5 C -0.058759 7 C 0.014977 10 C 0.010951 13 C 0.011699 16 C 0.001148 19 C 0.026071 22 C 0.006855 25 C 0.001245 28 C 0.027741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0418 Z= -0.9413 Tot= 0.9539 N-N= 4.165649236083D+02 E-N=-7.493452694869D+02 KE=-4.355730425280D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.914 -0.471 70.979 1.466 -3.978 47.568 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002303 0.000002965 -0.000013786 2 6 0.000014243 0.000021760 -0.000001743 3 6 0.000001496 -0.000022557 0.000015012 4 1 0.000005555 0.000004283 -0.000002203 5 6 -0.000013052 -0.000016676 -0.000015467 6 1 -0.000010986 0.000006972 0.000005719 7 6 -0.000000134 -0.000002434 -0.000004439 8 1 -0.000003215 -0.000004299 0.000005962 9 1 -0.000000729 0.000006566 0.000001601 10 6 0.000002730 -0.000000172 0.000005433 11 1 0.000007096 -0.000004172 -0.000006652 12 1 -0.000004565 0.000006522 -0.000005259 13 6 -0.000004305 -0.000001166 0.000003372 14 1 -0.000001408 0.000000790 0.000005451 15 1 -0.000005390 -0.000001130 -0.000003395 16 6 -0.000000326 0.000007214 0.000009848 17 1 -0.000000162 -0.000005107 -0.000001570 18 1 -0.000002487 0.000000941 -0.000004905 19 6 0.000002049 0.000000845 0.000008214 20 1 0.000000256 -0.000001421 -0.000000227 21 1 0.000000692 0.000000083 0.000000277 22 6 0.000000005 -0.000001203 -0.000000684 23 1 -0.000002051 0.000000702 -0.000000278 24 1 0.000000253 0.000001084 -0.000000523 25 6 0.000006070 -0.000003650 0.000001636 26 1 -0.000000331 0.000001879 0.000001358 27 1 -0.000002177 -0.000000324 -0.000001916 28 6 0.000003601 0.000002658 0.000004634 29 1 0.000004668 -0.000001484 -0.000007551 30 1 0.000000300 0.000000530 0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022557 RMS 0.000006264 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 -0.508452 0.468859 0.558080 2 6 0 0.856614 0.401571 0.803765 3 6 0 -1.077596 -0.754358 0.964187 4 1 0 -0.827667 -1.241654 1.901983 5 6 0 1.191749 -0.996052 0.865892 6 1 0 1.780346 -1.393445 1.680081 7 6 0 -1.255564 1.533526 -0.174911 8 1 0 -1.233332 2.475657 0.408389 9 1 0 -0.735821 1.754674 -1.130191 10 6 0 -2.709576 1.116109 -0.453144 11 1 0 -3.139472 1.752854 -1.246893 12 1 0 -3.325489 1.287397 0.450625 13 6 0 -2.789958 -0.363596 -0.857279 14 1 0 -3.825764 -0.626871 -1.136705 15 1 0 -2.170497 -0.533926 -1.758891 16 6 0 -2.304532 -1.278316 0.281580 17 1 0 -3.116110 -1.404710 1.028742 18 1 0 -2.100721 -2.294528 -0.114277 19 6 0 1.991285 1.329161 0.589386 20 1 0 2.534596 1.562043 1.523068 21 1 0 1.646421 2.293879 0.176419 22 6 0 2.939452 0.599177 -0.413991 23 1 0 3.410919 1.345655 -1.076070 24 1 0 3.755967 0.123470 0.160316 25 6 0 2.251741 -0.482017 -1.285975 26 1 0 1.561425 0.022886 -1.987489 27 1 0 3.018309 -0.985471 -1.899307 28 6 0 1.436573 -1.560817 -0.498960 29 1 0 0.507066 -1.788321 -1.050622 30 1 0 2.000998 -2.507313 -0.437450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388631 0.000000 3 C 1.408939 2.258999 0.000000 4 H 2.198598 2.596743 1.085994 0.000000 5 C 2.265259 1.438584 2.284295 2.282947 0.000000 6 H 3.156844 2.200748 3.014758 2.621833 1.080404 7 C 1.492973 2.588519 2.561959 3.492594 3.670337 8 H 2.138947 2.970864 3.281183 4.026635 4.259470 9 H 2.134309 2.847266 3.286103 4.263859 3.907219 10 C 2.507280 3.848129 2.858467 3.827173 4.628327 11 H 3.439307 4.690402 3.927636 4.922088 5.547956 12 H 2.935515 4.289451 3.079860 3.839487 5.078585 13 C 2.810959 4.079465 2.530340 3.497871 4.384439 14 H 3.882973 5.171826 3.461564 4.312791 5.414991 15 H 3.022636 4.075017 2.942478 3.963089 4.290425 16 C 2.520907 3.617670 1.498618 2.192756 3.555991 17 H 3.245252 4.369874 2.140716 2.454814 4.330262 18 H 3.259400 4.105798 2.140559 2.606629 3.672483 19 C 2.643820 1.481168 3.728211 4.034661 2.474333 20 H 3.374373 2.163265 4.327353 4.394212 2.962932 21 H 2.849533 2.144339 4.163243 4.647438 3.392011 22 C 3.584683 2.420784 4.457365 4.789946 2.690227 23 H 4.335976 3.309010 5.359055 5.790387 3.765570 24 H 4.296834 2.982887 4.977963 5.089859 2.885547 25 C 3.453023 2.663479 4.027639 4.496985 2.453231 26 H 3.311074 2.903664 4.034964 4.736541 3.052323 27 H 4.537827 3.728727 5.002944 5.413591 3.314024 28 C 3.003339 2.425781 3.018645 3.315596 1.497237 29 H 2.951959 2.890772 2.763998 3.286066 2.183920 30 H 4.018211 3.363307 3.809879 3.882806 2.153484 6 7 8 9 10 6 H 0.000000 7 C 4.607050 0.000000 8 H 5.066499 1.108307 0.000000 9 H 4.913184 1.109774 1.770470 0.000000 10 C 5.568475 1.538116 2.184012 2.182170 0.000000 11 H 6.532303 2.178614 2.625981 2.406484 1.104668 12 H 5.896442 2.176342 2.406423 3.069806 1.107017 13 C 5.327895 2.533587 3.476545 2.963280 1.536006 14 H 6.320632 3.492606 4.328245 3.901224 2.179704 15 H 5.307962 2.760517 3.825307 2.773311 2.172141 16 C 4.319176 3.035650 3.905875 3.694994 2.537154 17 H 4.939600 3.680169 4.357400 4.506492 2.952251 18 H 4.369708 3.920710 4.876496 4.392160 3.481088 19 C 2.940526 3.341847 3.427151 3.251939 4.819788 20 H 3.054252 4.153222 4.034164 4.215746 5.621886 21 H 3.984381 3.020445 2.894794 2.770026 4.556117 22 C 3.114355 4.304455 4.648614 3.918641 5.672766 23 H 4.214001 4.756412 5.004957 4.167215 6.156394 24 H 2.917841 5.216903 5.521542 4.949989 6.570001 25 C 3.138535 4.195005 4.874878 3.735315 5.278473 26 H 3.937638 3.674630 4.423459 3.001898 4.668062 27 H 3.809332 5.252131 5.948220 4.710990 6.270302 28 C 2.212332 4.114313 4.923901 4.013755 4.935442 29 H 3.038734 3.861140 4.831067 3.755517 4.374869 30 H 2.402775 5.196394 6.000527 5.112201 5.942974 11 12 13 14 15 11 H 0.000000 12 H 1.769977 0.000000 13 C 2.180211 2.173289 0.000000 14 H 2.479159 2.536595 1.104666 0.000000 15 H 2.535827 3.087586 1.107090 1.770780 0.000000 16 C 3.495904 2.766552 1.539270 2.179463 2.176145 17 H 3.892206 2.761430 2.178846 2.407862 3.069747 18 H 4.329333 3.827448 2.180733 2.608105 2.410258 19 C 5.465904 5.318748 5.274329 6.375226 5.128931 20 H 6.316972 5.963737 6.142069 7.233250 6.107556 21 H 5.022280 5.080166 5.273724 6.340338 5.129403 22 C 6.243238 6.361659 5.826627 6.913296 5.404097 23 H 6.565259 6.907488 6.435859 7.500941 5.928851 24 H 7.223726 7.182341 6.642429 7.728384 6.264065 25 C 5.836211 6.103450 5.061277 6.081063 4.447756 26 H 5.063567 5.605829 4.512347 5.492525 3.780151 27 H 6.770697 7.136658 5.933676 6.895759 5.210309 28 C 5.699124 5.629500 4.407414 5.382487 3.956373 29 H 5.086815 5.138313 3.596886 4.486624 3.040476 30 H 6.725225 6.599998 5.265457 6.162481 4.800191 16 17 18 19 20 16 C 0.000000 17 H 1.110354 0.000000 18 H 1.109472 1.768978 0.000000 19 C 5.034652 5.809696 5.510968 0.000000 20 H 5.746832 6.401285 6.248215 1.105071 0.000000 21 H 5.327444 6.089968 5.931193 1.104605 1.771412 22 C 5.613214 6.539639 5.819510 1.561623 2.200731 23 H 6.433880 7.388968 6.674890 2.188465 2.751415 24 H 6.221684 7.093303 6.342153 2.179884 2.327731 25 C 4.883742 5.918031 4.858188 2.620149 3.485528 26 H 4.667700 5.745870 4.721297 2.920860 3.954754 27 H 5.759745 6.810311 5.577135 3.550478 4.293769 28 C 3.832090 4.804703 3.633010 3.137543 3.878983 29 H 3.152768 4.195034 2.816653 3.822463 4.686117 30 H 4.534868 5.436014 4.119929 3.971526 4.548408 21 22 23 24 25 21 H 0.000000 22 C 2.211906 0.000000 23 H 2.362480 1.103567 0.000000 24 H 3.026734 1.105812 1.772412 0.000000 25 C 3.195404 1.549930 2.174428 2.172802 0.000000 26 H 3.138014 2.169554 2.449700 3.072328 1.106158 27 H 4.116412 2.173359 2.503199 2.452740 1.103299 28 C 3.919037 2.632763 3.560713 2.941268 1.564512 29 H 4.412269 3.467268 4.272566 3.959378 2.192193 30 H 4.853247 3.245231 4.152237 3.218425 2.210133 26 27 28 29 30 26 H 0.000000 27 H 1.773998 0.000000 28 C 2.177021 2.189494 0.000000 29 H 2.295619 2.769689 1.104569 0.000000 30 H 2.999625 2.342638 1.103727 1.767700 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): 1.7314705 0.6678048 0.5969110 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 416.6024061786 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.002696 -0.001643 -0.046960 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) = 0.902134917502E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=5.28D-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=2.95D-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=4.45D-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 0.000612110 0.001278926 0.000116897 2 6 -0.000381339 0.000950842 -0.000519176 3 6 0.002173960 -0.001229130 0.000384097 4 1 -0.000347930 0.000442152 0.000136431 5 6 -0.003832274 -0.000947045 -0.000221341 6 1 -0.000659868 -0.000166066 0.000051730 7 6 -0.000214761 0.000404445 0.000275990 8 1 -0.000052879 0.000049989 -0.000005976 9 1 -0.000022080 0.000029826 0.000015692 10 6 0.000008371 -0.000137450 0.000184888 11 1 -0.000002784 -0.000027708 0.000003191 12 1 -0.000013930 -0.000015482 0.000004694 13 6 0.000470833 -0.000146904 0.000210535 14 1 0.000037881 -0.000040951 0.000056782 15 1 0.000005698 0.000011960 -0.000007789 16 6 0.001333477 -0.000404048 -0.000183274 17 1 0.000140820 -0.000007468 0.000014353 18 1 0.000037760 -0.000024562 -0.000045698 19 6 0.000151651 -0.000047171 -0.000427473 20 1 -0.000025849 -0.000033182 -0.000006191 21 1 0.000068353 0.000018568 -0.000030067 22 6 0.000146607 -0.000177052 0.000049207 23 1 0.000035132 -0.000026312 0.000005183 24 1 0.000000050 -0.000025152 0.000011907 25 6 -0.000000086 0.000046181 0.000041538 26 1 0.000003329 0.000020354 0.000006708 27 1 -0.000009328 0.000006083 -0.000014484 28 6 0.000205238 0.000203886 -0.000085587 29 1 0.000080075 -0.000058731 -0.000075901 30 1 0.000051764 0.000051202 0.000053133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832274 RMS 0.000569544 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 = 0.039122717 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 = 0.17542 NET REACTION COORDINATE UP TO THIS POINT = 0.17542 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505614 0.474057 0.558764 2 6 0 0.854603 0.405917 0.801387 3 6 0 -1.068355 -0.759111 0.964877 4 1 0 -0.842401 -1.224242 1.919441 5 6 0 1.174905 -1.000135 0.864872 6 1 0 1.748232 -1.404393 1.686565 7 6 0 -1.256527 1.535314 -0.173684 8 1 0 -1.235998 2.478492 0.408005 9 1 0 -0.736941 1.756171 -1.129413 10 6 0 -2.709512 1.115552 -0.452435 11 1 0 -3.139698 1.751590 -1.246713 12 1 0 -3.326155 1.286566 0.450867 13 6 0 -2.787961 -0.364209 -0.856292 14 1 0 -3.823980 -0.628963 -1.133785 15 1 0 -2.170139 -0.533330 -1.759256 16 6 0 -2.298609 -1.280041 0.280725 17 1 0 -3.108706 -1.404617 1.029976 18 1 0 -2.099023 -2.296192 -0.116546 19 6 0 1.991969 1.328964 0.587521 20 1 0 2.533417 1.560401 1.522826 21 1 0 1.649933 2.294994 0.174793 22 6 0 2.940072 0.598452 -0.413810 23 1 0 3.412697 1.344365 -1.075902 24 1 0 3.755998 0.122228 0.160891 25 6 0 2.251766 -0.481803 -1.285771 26 1 0 1.561564 0.023776 -1.987112 27 1 0 3.017928 -0.985091 -1.900004 28 6 0 1.437474 -1.559942 -0.499479 29 1 0 0.510916 -1.791735 -1.055160 30 1 0 2.004103 -2.504980 -0.434475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383366 0.000000 3 C 1.415030 2.254282 0.000000 4 H 2.202064 2.605241 1.085631 0.000000 5 C 2.256344 1.443470 2.258387 2.287326 0.000000 6 H 3.143299 2.204390 2.978319 2.607309 1.080421 7 C 1.492185 2.585183 2.568291 3.488240 3.663190 8 H 2.138680 2.970005 3.289421 4.018656 4.256997 9 H 2.132433 2.843271 3.289761 4.264914 3.902505 10 C 2.508228 3.844291 2.866449 3.819232 4.615206 11 H 3.439511 4.686149 3.935125 4.915046 5.535935 12 H 2.937221 4.286858 3.089767 3.824905 5.065565 13 C 2.813215 4.075447 2.535675 3.497077 4.367048 14 H 3.884961 5.167689 3.466235 4.308870 5.396411 15 H 3.026332 4.072855 2.947169 3.971531 4.277064 16 C 2.523687 3.613349 1.500985 2.192954 3.533394 17 H 3.244617 4.363267 2.141015 2.441275 4.305832 18 H 3.266385 4.107055 2.143448 2.621721 3.655346 19 C 2.640003 1.480323 3.723982 4.040609 2.483791 20 H 3.368274 2.161417 4.320209 4.394051 2.972339 21 H 2.847741 2.143311 4.164238 4.651939 3.399960 22 C 3.582475 2.421354 4.450982 4.803475 2.703021 23 H 4.333904 3.308888 5.354364 5.803074 3.777697 24 H 4.294581 2.984763 4.969662 5.103993 2.901263 25 C 3.452408 2.663896 4.020637 4.516466 2.460399 26 H 3.310206 2.901992 4.030338 4.753709 3.054785 27 H 4.537620 3.729932 4.995630 5.435760 3.322875 28 C 3.005431 2.428290 3.010788 3.340912 1.497925 29 H 2.961739 2.897337 2.764229 3.316891 2.180375 30 H 4.019933 3.364822 3.800822 3.909449 2.154166 6 7 8 9 10 6 H 0.000000 7 C 4.596845 0.000000 8 H 5.061338 1.108318 0.000000 9 H 4.908664 1.110029 1.770440 0.000000 10 C 5.549498 1.537879 2.183852 2.181680 0.000000 11 H 6.515843 2.178187 2.624986 2.405622 1.104754 12 H 5.875169 2.176075 2.406508 3.069502 1.107000 13 C 5.303315 2.533660 3.476778 2.962649 1.535886 14 H 6.293267 3.492521 4.327937 3.901114 2.179359 15 H 5.290186 2.761886 3.826319 2.773549 2.171984 16 C 4.285880 3.036223 3.907930 3.694033 2.538746 17 H 4.901118 3.677303 4.355734 4.503200 2.950957 18 H 4.341415 3.923456 4.880326 4.393497 3.482171 19 C 2.956103 3.342863 3.431240 3.252279 4.819853 20 H 3.071373 4.152402 4.036608 4.215203 5.620307 21 H 3.997572 3.024245 2.901148 2.772805 4.559524 22 C 3.137427 4.306601 4.652901 3.920819 5.673331 23 H 4.237610 4.759423 5.009849 4.170365 6.158125 24 H 2.947775 5.218636 5.525674 4.951884 6.570060 25 C 3.152698 4.196858 4.878189 3.737024 5.278283 26 H 3.945937 3.676263 4.425898 3.003326 4.667901 27 H 3.827717 5.253911 5.951403 4.712470 6.269906 28 C 2.213494 4.116357 4.927467 4.015159 4.935380 29 H 3.032828 3.869123 4.840186 3.761689 4.380269 30 H 2.403243 5.198432 6.003584 5.114066 5.943630 11 12 13 14 15 11 H 0.000000 12 H 1.769969 0.000000 13 C 2.180081 2.173333 0.000000 14 H 2.479521 2.535390 1.104732 0.000000 15 H 2.534483 3.087562 1.107091 1.770748 0.000000 16 C 3.497325 2.769887 1.539812 2.179793 2.176145 17 H 3.891775 2.761361 2.177919 2.407305 3.069180 18 H 4.329529 3.829356 2.180462 2.605744 2.410651 19 C 5.465988 5.320048 5.272491 6.373510 5.128220 20 H 6.315942 5.963109 6.138516 7.229619 6.105670 21 H 5.025587 5.084741 5.275357 6.342367 5.131560 22 C 6.243961 6.362921 5.825192 6.912113 5.404203 23 H 6.567258 6.909883 6.435496 7.501124 5.929651 24 H 7.224043 7.183082 6.640383 7.726354 6.263851 25 C 5.835876 6.103789 5.059360 6.079427 4.447481 26 H 5.063141 5.606084 4.510837 5.491659 3.779933 27 H 6.769975 7.136835 5.931540 6.893882 5.209600 28 C 5.698693 5.630091 4.405836 5.380702 3.956746 29 H 5.091054 5.144626 3.599996 4.488824 3.044239 30 H 6.725831 6.600856 5.265425 6.162388 4.802785 16 17 18 19 20 16 C 0.000000 17 H 1.110475 0.000000 18 H 1.109154 1.768864 0.000000 19 C 5.030913 5.803888 5.511232 0.000000 20 H 5.741028 6.392791 6.246627 1.105226 0.000000 21 H 5.327577 6.087947 5.934521 1.104784 1.771260 22 C 5.608466 6.533339 5.818918 1.560517 2.200290 23 H 6.430160 7.383787 6.674809 2.187620 2.751943 24 H 6.216026 7.085953 6.340899 2.179455 2.327641 25 C 4.878217 5.911762 4.856795 2.618320 3.483984 26 H 4.663042 5.740605 4.720293 2.918476 3.952896 27 H 5.753967 6.804148 5.575203 3.548975 4.293023 28 C 3.826928 4.799074 3.632563 3.136050 3.876512 29 H 3.152753 4.195154 2.819088 3.825008 4.687573 30 H 4.530487 5.431043 4.120718 3.967839 4.542964 21 22 23 24 25 21 H 0.000000 22 C 2.211146 0.000000 23 H 2.361201 1.103687 0.000000 24 H 3.025990 1.105806 1.772324 0.000000 25 C 3.194691 1.549526 2.174097 2.172649 0.000000 26 H 3.136889 2.169289 2.449684 3.072321 1.106286 27 H 4.115234 2.173118 2.502270 2.453201 1.103442 28 C 3.919223 2.631312 3.559321 2.939616 1.563237 29 H 4.417182 3.467725 4.272691 3.958863 2.190813 30 H 4.851432 3.241566 4.148857 3.213381 2.208910 26 27 28 29 30 26 H 0.000000 27 H 1.773808 0.000000 28 C 2.176376 2.188552 0.000000 29 H 2.295316 2.765781 1.104997 0.000000 30 H 3.000187 2.342152 1.103807 1.767364 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): 1.7295150 0.6689083 0.5975335 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 416.6361765150 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000310 0.000035 0.000242 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) = 0.897298059856E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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=1.32D-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=4.90D-09 Max=5.00D-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 0.001261751 0.002604577 0.000323398 2 6 -0.000848508 0.002008476 -0.001105059 3 6 0.004653342 -0.002467765 0.000531845 4 1 -0.000684012 0.000829566 0.000485103 5 6 -0.008222520 -0.001946923 -0.000475494 6 1 -0.001333837 -0.000408275 0.000184312 7 6 -0.000456287 0.000867236 0.000600027 8 1 -0.000105876 0.000118365 -0.000024544 9 1 -0.000044267 0.000050690 0.000029885 10 6 0.000025268 -0.000272576 0.000360280 11 1 -0.000015824 -0.000048425 0.000015886 12 1 -0.000022084 -0.000041029 0.000016592 13 6 0.000985304 -0.000294268 0.000457995 14 1 0.000077884 -0.000085846 0.000112729 15 1 0.000019896 0.000026315 -0.000011639 16 6 0.002848985 -0.000854881 -0.000412171 17 1 0.000303139 0.000009189 0.000045194 18 1 0.000068408 -0.000061955 -0.000086378 19 6 0.000318256 -0.000094000 -0.000919663 20 1 -0.000051469 -0.000065473 -0.000012010 21 1 0.000141628 0.000043233 -0.000065995 22 6 0.000298525 -0.000348074 0.000085733 23 1 0.000073885 -0.000053291 0.000007422 24 1 0.000000943 -0.000050943 0.000023828 25 6 -0.000001295 0.000103178 0.000099597 26 1 0.000006002 0.000035391 0.000013076 27 1 -0.000014613 0.000014570 -0.000026127 28 6 0.000439708 0.000413923 -0.000205868 29 1 0.000157426 -0.000131710 -0.000164422 30 1 0.000120242 0.000100726 0.000116466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008222520 RMS 0.001207472 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 = 0.021989316 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 0.35080 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502901 0.479332 0.559483 2 6 0 0.852710 0.410125 0.799111 3 6 0 -1.058859 -0.764029 0.965531 4 1 0 -0.857849 -1.206320 1.936157 5 6 0 1.158012 -1.004123 0.863826 6 1 0 1.716654 -1.414979 1.692420 7 6 0 -1.257469 1.537099 -0.172472 8 1 0 -1.238566 2.481456 0.407369 9 1 0 -0.738008 1.757388 -1.128714 10 6 0 -2.709457 1.115007 -0.451704 11 1 0 -3.140073 1.750443 -1.246333 12 1 0 -3.326693 1.285586 0.451266 13 6 0 -2.785959 -0.364796 -0.855352 14 1 0 -3.822139 -0.631022 -1.131075 15 1 0 -2.169636 -0.532695 -1.759569 16 6 0 -2.292787 -1.281764 0.279861 17 1 0 -3.101358 -1.404245 1.031240 18 1 0 -2.097550 -2.297874 -0.118699 19 6 0 1.992627 1.328776 0.585650 20 1 0 2.532221 1.558877 1.522542 21 1 0 1.653294 2.296063 0.173162 22 6 0 2.940672 0.597763 -0.413651 23 1 0 3.414450 1.343101 -1.075762 24 1 0 3.756030 0.121038 0.161439 25 6 0 2.251763 -0.481603 -1.285554 26 1 0 1.561687 0.024581 -1.986773 27 1 0 3.017565 -0.984739 -1.900623 28 6 0 1.438375 -1.559099 -0.499914 29 1 0 0.514611 -1.795040 -1.059353 30 1 0 2.007125 -2.502684 -0.431551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378367 0.000000 3 C 1.421236 2.249540 0.000000 4 H 2.205140 2.613768 1.085422 0.000000 5 C 2.247642 1.448272 2.232153 2.292264 0.000000 6 H 3.130237 2.208032 2.942036 2.594419 1.080487 7 C 1.491309 2.582035 2.574818 3.483155 3.655991 8 H 2.138421 2.969396 3.298032 4.010216 4.254550 9 H 2.130425 2.839368 3.293380 4.265133 3.897569 10 C 2.509077 3.840629 2.874684 3.810367 4.602026 11 H 3.439676 4.682159 3.942888 4.907060 5.523942 12 H 2.938631 4.284255 3.099752 3.809159 5.052282 13 C 2.815432 4.071568 2.541235 3.495468 4.349622 14 H 3.886927 5.163702 3.471190 4.304172 5.377800 15 H 3.029885 4.070667 2.951866 3.979064 4.263530 16 C 2.526526 3.609191 1.503586 2.192728 3.510856 17 H 3.243823 4.356658 2.141493 2.427216 4.281396 18 H 3.273486 4.108488 2.146419 2.636434 3.638383 19 C 2.636267 1.479492 3.719638 4.046702 2.493267 20 H 3.362272 2.159570 4.313005 4.394312 2.981833 21 H 2.845863 2.142314 4.165067 4.656252 3.407865 22 C 3.580393 2.421897 4.444420 4.817165 2.715853 23 H 4.331948 3.308793 5.349521 5.815819 3.789852 24 H 4.292472 2.986547 4.961156 5.118534 2.917025 25 C 3.451917 2.664273 4.013398 4.535893 2.467620 26 H 3.309492 2.900421 4.025576 4.770603 3.057302 27 H 4.537544 3.731059 4.988064 5.457913 3.331740 28 C 3.007670 2.430702 3.002640 3.366235 1.498795 29 H 2.971318 2.903610 2.763865 3.347136 2.176725 30 H 4.021791 3.366253 3.791440 3.936328 2.155152 6 7 8 9 10 6 H 0.000000 7 C 4.586720 0.000000 8 H 5.056371 1.108325 0.000000 9 H 4.903883 1.110300 1.770419 0.000000 10 C 5.530692 1.537661 2.183738 2.181194 0.000000 11 H 6.499535 2.177818 2.623898 2.404953 1.104828 12 H 5.853961 2.175775 2.406721 3.069238 1.106993 13 C 5.278972 2.533735 3.477074 2.961839 1.535773 14 H 6.266174 3.492449 4.327722 3.900816 2.179041 15 H 5.272371 2.763146 3.827221 2.773449 2.171828 16 C 4.253079 3.036853 3.910174 3.692948 2.540337 17 H 4.863179 3.674283 4.354065 4.499638 2.949464 18 H 4.313677 3.926277 4.884322 4.394728 3.483257 19 C 2.971413 3.343841 3.435267 3.252555 4.819895 20 H 3.088338 4.151542 4.039010 4.214613 5.618706 21 H 4.010486 3.027875 2.907246 2.775495 4.562778 22 C 3.159887 4.308701 4.657081 3.922847 5.673882 23 H 4.260558 4.762394 5.014588 4.173409 6.159847 24 H 2.976963 5.220335 5.529742 4.953636 6.570117 25 C 3.166364 4.198668 4.881404 3.738503 5.278084 26 H 3.953835 3.677912 4.428269 3.004576 4.667775 27 H 3.845443 5.255672 5.954493 4.713749 6.269535 28 C 2.214619 4.118403 4.931051 4.016357 4.935350 29 H 3.026815 3.876852 4.849054 3.767441 4.385456 30 H 2.403898 5.200437 6.006659 5.115662 5.944261 11 12 13 14 15 11 H 0.000000 12 H 1.769961 0.000000 13 C 2.180022 2.173340 0.000000 14 H 2.479893 2.534295 1.104793 0.000000 15 H 2.533353 3.087510 1.107091 1.770716 0.000000 16 C 3.498777 2.773017 1.540376 2.180166 2.176131 17 H 3.891130 2.760858 2.176962 2.406866 3.068602 18 H 4.329813 3.831036 2.180219 2.603364 2.411121 19 C 5.466130 5.321192 5.270631 6.371770 5.127335 20 H 6.314926 5.962315 6.134977 7.226011 6.103638 21 H 5.028820 5.089074 5.276834 6.344227 5.133431 22 C 6.244797 6.364043 5.823737 6.910876 5.404135 23 H 6.569384 6.912173 6.435104 7.501229 5.930281 24 H 7.224474 7.183672 6.638337 7.724301 6.263478 25 C 5.835705 6.103988 5.057406 6.077703 4.447030 26 H 5.062943 5.606284 4.509295 5.490684 3.779544 27 H 6.769477 7.136901 5.929402 6.891942 5.208771 28 C 5.698456 5.630529 4.404282 5.378912 3.957017 29 H 5.095304 5.150519 3.602912 4.490822 3.047786 30 H 6.726560 6.601513 5.265342 6.162205 4.805187 16 17 18 19 20 16 C 0.000000 17 H 1.110567 0.000000 18 H 1.108805 1.768775 0.000000 19 C 5.027245 5.797985 5.511647 0.000000 20 H 5.735347 6.384253 6.245238 1.105385 0.000000 21 H 5.327643 6.085662 5.937868 1.104960 1.771097 22 C 5.603808 6.527010 5.818539 1.559414 2.199867 23 H 6.426522 7.378558 6.674940 2.186797 2.752467 24 H 6.210480 7.078616 6.339875 2.179032 2.327594 25 C 4.872752 5.905481 4.855607 2.616491 3.482473 26 H 4.658448 5.735323 4.719482 2.916161 3.951113 27 H 5.748267 6.798016 5.573507 3.547450 4.292272 28 C 3.821850 4.793494 3.632339 3.134560 3.874094 29 H 3.152528 4.195060 2.821535 3.827375 4.688891 30 H 4.526146 5.426133 4.121673 3.964214 4.537674 21 22 23 24 25 21 H 0.000000 22 C 2.210410 0.000000 23 H 2.360004 1.103806 0.000000 24 H 3.025289 1.105805 1.772225 0.000000 25 C 3.193969 1.549141 2.173798 2.172506 0.000000 26 H 3.135815 2.169066 2.449728 3.072338 1.106407 27 H 4.114058 2.172857 2.501350 2.453603 1.103589 28 C 3.919374 2.629903 3.557983 2.937988 1.561995 29 H 4.421857 3.468171 4.272853 3.958344 2.189516 30 H 4.849623 3.237993 4.145556 3.208461 2.207700 26 27 28 29 30 26 H 0.000000 27 H 1.773621 0.000000 28 C 2.175776 2.187628 0.000000 29 H 2.295103 2.762083 1.105433 0.000000 30 H 3.000700 2.341649 1.103858 1.767058 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): 1.7275788 0.6700088 0.5981470 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 416.6706597918 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000316 0.000046 0.000231 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) = 0.888824899035E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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=8.67D-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 0.001887806 0.004043785 0.000533818 2 6 -0.001262983 0.003088159 -0.001674536 3 6 0.007428293 -0.003878773 0.000671849 4 1 -0.001052621 0.001253156 0.000832226 5 6 -0.012945216 -0.002971075 -0.000794657 6 1 -0.002038974 -0.000635347 0.000299873 7 6 -0.000708855 0.001359911 0.000932726 8 1 -0.000164563 0.000189412 -0.000043384 9 1 -0.000066856 0.000074276 0.000045076 10 6 0.000043641 -0.000410303 0.000554650 11 1 -0.000023641 -0.000072766 0.000024717 12 1 -0.000033739 -0.000062733 0.000025703 13 6 0.001520569 -0.000440529 0.000710617 14 1 0.000119221 -0.000130684 0.000173108 15 1 0.000031213 0.000040659 -0.000018356 16 6 0.004408864 -0.001322479 -0.000640822 17 1 0.000472626 0.000028883 0.000077253 18 1 0.000089702 -0.000101176 -0.000133617 19 6 0.000494344 -0.000137777 -0.001423550 20 1 -0.000077408 -0.000096062 -0.000019736 21 1 0.000213778 0.000066768 -0.000103181 22 6 0.000454975 -0.000514427 0.000113640 23 1 0.000110809 -0.000079944 0.000008035 24 1 0.000003155 -0.000074309 0.000034138 25 6 -0.000008587 0.000149693 0.000175213 26 1 0.000007042 0.000050440 0.000021623 27 1 -0.000023215 0.000021652 -0.000038396 28 6 0.000690041 0.000616393 -0.000276827 29 1 0.000240895 -0.000207362 -0.000254142 30 1 0.000189685 0.000152559 0.000186939 ------------------------------------------------------------------- Cartesian Forces: Max 0.012945216 RMS 0.001893638 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 = 0.000000476 at pt 47 Maximum DWI gradient std dev = 0.011923720 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 0.52618 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500368 0.484624 0.560202 2 6 0 0.850982 0.414190 0.796930 3 6 0 -1.049104 -0.769059 0.966144 4 1 0 -0.873655 -1.188095 1.951924 5 6 0 1.141011 -1.007987 0.862721 6 1 0 1.685494 -1.425142 1.697708 7 6 0 -1.258405 1.538888 -0.171260 8 1 0 -1.241123 2.484455 0.406674 9 1 0 -0.739028 1.758528 -1.128019 10 6 0 -2.709401 1.114479 -0.450985 11 1 0 -3.140439 1.749325 -1.245957 12 1 0 -3.327219 1.284621 0.451661 13 6 0 -2.783977 -0.365364 -0.854420 14 1 0 -3.820311 -0.633040 -1.128396 15 1 0 -2.169142 -0.532070 -1.759866 16 6 0 -2.287034 -1.283480 0.279014 17 1 0 -3.094022 -1.403709 1.032541 18 1 0 -2.096245 -2.299541 -0.120801 19 6 0 1.993283 1.328599 0.583802 20 1 0 2.531063 1.557446 1.522234 21 1 0 1.656542 2.297094 0.171555 22 6 0 2.941264 0.597105 -0.413514 23 1 0 3.416149 1.341877 -1.075664 24 1 0 3.756091 0.119915 0.161946 25 6 0 2.251745 -0.481417 -1.285310 26 1 0 1.561778 0.025329 -1.986418 27 1 0 3.017191 -0.984413 -1.901199 28 6 0 1.439271 -1.558305 -0.500261 29 1 0 0.518267 -1.798329 -1.063366 30 1 0 2.010123 -2.500398 -0.428559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373735 0.000000 3 C 1.427452 2.244779 0.000000 4 H 2.207764 2.622155 1.085420 0.000000 5 C 2.239092 1.452939 2.205536 2.297320 0.000000 6 H 3.117550 2.211550 2.905797 2.582645 1.080593 7 C 1.490345 2.579118 2.581494 3.477410 3.648683 8 H 2.138133 2.969040 3.306846 4.001307 4.252023 9 H 2.128352 2.835632 3.297023 4.264594 3.892455 10 C 2.509790 3.837190 2.883151 3.800762 4.588721 11 H 3.439717 4.678398 3.950864 4.898284 5.511815 12 H 2.939875 4.281848 3.110001 3.792769 5.038860 13 C 2.817535 4.067873 2.547000 3.493105 4.332098 14 H 3.888774 5.159898 3.476376 4.298749 5.359091 15 H 3.033345 4.068631 2.956650 3.985729 4.249891 16 C 2.529315 3.605200 1.506403 2.192115 3.488281 17 H 3.242830 4.350094 2.142167 2.412837 4.256870 18 H 3.280573 4.110075 2.149495 2.650703 3.621499 19 C 2.632707 1.478655 3.715167 4.052757 2.502758 20 H 3.356490 2.157724 4.305746 4.394853 2.991429 21 H 2.844003 2.141343 4.165715 4.660274 3.415706 22 C 3.578492 2.422378 4.437668 4.830719 2.728737 23 H 4.330132 3.308670 5.344485 5.828333 3.802033 24 H 4.290578 2.988221 4.952465 5.133173 2.932898 25 C 3.451561 2.664578 4.005919 4.554909 2.474882 26 H 3.308877 2.898875 4.020619 4.786885 3.059801 27 H 4.537596 3.732085 4.980240 5.479664 3.340638 28 C 3.010039 2.433007 2.994205 3.391149 1.499843 29 H 2.980849 2.909750 2.763143 3.376655 2.173077 30 H 4.023750 3.367530 3.781746 3.962954 2.156397 6 7 8 9 10 6 H 0.000000 7 C 4.576576 0.000000 8 H 5.051416 1.108334 0.000000 9 H 4.898857 1.110578 1.770411 0.000000 10 C 5.511956 1.537452 2.183634 2.180721 0.000000 11 H 6.483211 2.177455 2.622786 2.404322 1.104899 12 H 5.832902 2.175472 2.406954 3.068992 1.106987 13 C 5.254775 2.533822 3.477388 2.961012 1.535662 14 H 6.239245 3.492384 4.327520 3.900500 2.178722 15 H 5.254579 2.764412 3.828125 2.773318 2.171675 16 C 4.220633 3.037529 3.912488 3.691866 2.541948 17 H 4.825627 3.671172 4.352329 4.495971 2.947890 18 H 4.286385 3.929129 4.888362 4.395958 3.484324 19 C 2.986404 3.344818 3.439296 3.252798 4.819945 20 H 3.105094 4.150702 4.041436 4.213998 5.617141 21 H 4.023061 3.031388 2.913220 2.778076 4.565917 22 C 3.181776 4.310784 4.661240 3.924790 5.674425 23 H 4.282891 4.765314 5.019263 4.176343 6.161518 24 H 3.005518 5.222038 5.533813 4.955317 6.570193 25 C 3.179568 4.200463 4.884602 3.739896 5.277874 26 H 3.961307 3.679550 4.430626 3.005751 4.667630 27 H 3.862614 5.257419 5.957564 4.714946 6.269156 28 C 2.215723 4.120472 4.934668 4.017517 4.935350 29 H 3.020797 3.884512 4.857851 3.773089 4.390593 30 H 2.404698 5.202432 6.009740 5.117180 5.944892 11 12 13 14 15 11 H 0.000000 12 H 1.769956 0.000000 13 C 2.179972 2.173341 0.000000 14 H 2.480264 2.533208 1.104854 0.000000 15 H 2.532249 3.087452 1.107088 1.770681 0.000000 16 C 3.500248 2.776137 1.540961 2.180553 2.176130 17 H 3.890415 2.760239 2.175985 2.406466 3.068011 18 H 4.330084 3.832652 2.179956 2.600937 2.411597 19 C 5.466272 5.322325 5.268796 6.370049 5.126465 20 H 6.313923 5.961546 6.131503 7.222467 6.101654 21 H 5.031940 5.093274 5.278212 6.345982 5.135213 22 C 6.245613 6.365147 5.822296 6.909647 5.404068 23 H 6.571443 6.914407 6.434686 7.501296 5.930875 24 H 7.224908 7.184272 6.636338 7.722292 6.263132 25 C 5.835530 6.104163 5.055456 6.075976 4.446573 26 H 5.062735 5.606455 4.507732 5.489675 3.779124 27 H 6.768978 7.136947 5.927269 6.890001 5.207939 28 C 5.698264 5.630969 4.402767 5.377162 3.957322 29 H 5.099541 5.156322 3.605809 4.492815 3.051342 30 H 6.727300 6.602150 5.265275 6.162042 4.807592 16 17 18 19 20 16 C 0.000000 17 H 1.110625 0.000000 18 H 1.108436 1.768692 0.000000 19 C 5.023641 5.792024 5.512178 0.000000 20 H 5.729792 6.375721 6.244028 1.105546 0.000000 21 H 5.327650 6.083182 5.941207 1.105136 1.770932 22 C 5.599223 6.520660 5.818311 1.558330 2.199463 23 H 6.422924 7.373269 6.675192 2.185991 2.752984 24 H 6.205045 7.071309 6.339050 2.178617 2.327568 25 C 4.867333 5.899176 4.854552 2.614678 3.480989 26 H 4.653871 5.729985 4.718758 2.913888 3.949372 27 H 5.742610 6.791875 5.571948 3.545934 4.291534 28 C 3.816824 4.787914 3.632258 3.133103 3.871744 29 H 3.152264 4.194900 2.824060 3.829689 4.690192 30 H 4.521848 5.421239 4.122780 3.960603 4.532446 21 22 23 24 25 21 H 0.000000 22 C 2.209701 0.000000 23 H 2.358858 1.103922 0.000000 24 H 3.024617 1.105806 1.772126 0.000000 25 C 3.193250 1.548766 2.173520 2.172373 0.000000 26 H 3.134764 2.168857 2.449789 3.072365 1.106526 27 H 4.112902 2.172596 2.500461 2.453993 1.103736 28 C 3.919521 2.628555 3.556711 2.936426 1.560802 29 H 4.426420 3.468621 4.273028 3.957847 2.188256 30 H 4.847792 3.234467 4.142310 3.203614 2.206510 26 27 28 29 30 26 H 0.000000 27 H 1.773434 0.000000 28 C 2.175216 2.186735 0.000000 29 H 2.294922 2.758449 1.105869 0.000000 30 H 3.001205 2.341167 1.103881 1.766781 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): 1.7256761 0.6711058 0.5987499 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 416.7062748022 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000319 0.000057 0.000217 Rot= 1.000000 0.000066 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) = 0.876580863279E-01 A.U. after 15 cycles NFock= 14 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=8.58D-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 0.002398355 0.005496841 0.000737248 2 6 -0.001580526 0.004083218 -0.002196080 3 6 0.010363644 -0.005311777 0.000781589 4 1 -0.001426018 0.001682620 0.001133464 5 6 -0.017797482 -0.003922242 -0.001159864 6 1 -0.002730724 -0.000844590 0.000388097 7 6 -0.000970637 0.001870032 0.001269286 8 1 -0.000224564 0.000262441 -0.000062920 9 1 -0.000088374 0.000097680 0.000060921 10 6 0.000058178 -0.000544176 0.000745597 11 1 -0.000031548 -0.000097425 0.000032859 12 1 -0.000045941 -0.000084235 0.000034371 13 6 0.002063101 -0.000587279 0.000971078 14 1 0.000161376 -0.000175828 0.000234855 15 1 0.000042244 0.000054622 -0.000024431 16 6 0.005975703 -0.001795288 -0.000862040 17 1 0.000645439 0.000051991 0.000110732 18 1 0.000110831 -0.000139569 -0.000179437 19 6 0.000680460 -0.000179177 -0.001911887 20 1 -0.000100106 -0.000122567 -0.000028698 21 1 0.000281738 0.000088284 -0.000139308 22 6 0.000617355 -0.000674059 0.000132708 23 1 0.000147072 -0.000106005 0.000007428 24 1 0.000006667 -0.000096320 0.000043418 25 6 -0.000027003 0.000189542 0.000270663 26 1 0.000006632 0.000063708 0.000031669 27 1 -0.000033431 0.000026929 -0.000048646 28 6 0.000913027 0.000791896 -0.000298416 29 1 0.000325363 -0.000285734 -0.000339930 30 1 0.000259169 0.000206466 0.000265674 ------------------------------------------------------------------- Cartesian Forces: Max 0.017797482 RMS 0.002592558 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 = 0.008184746 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 0.70158 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498059 0.489908 0.560915 2 6 0 0.849441 0.418092 0.794845 3 6 0 -1.039096 -0.774120 0.966704 4 1 0 -0.889556 -1.169740 1.966580 5 6 0 1.123857 -1.011707 0.861549 6 1 0 1.654742 -1.434891 1.702426 7 6 0 -1.259346 1.540694 -0.170046 8 1 0 -1.243688 2.487487 0.405949 9 1 0 -0.740021 1.759638 -1.127322 10 6 0 -2.709349 1.113963 -0.450274 11 1 0 -3.140804 1.748216 -1.245588 12 1 0 -3.327748 1.283663 0.452052 13 6 0 -2.781995 -0.365926 -0.853482 14 1 0 -3.818479 -0.635047 -1.125714 15 1 0 -2.168651 -0.531452 -1.760149 16 6 0 -2.281301 -1.285195 0.278182 17 1 0 -3.086647 -1.403063 1.033875 18 1 0 -2.095004 -2.301186 -0.122855 19 6 0 1.993947 1.328429 0.581985 20 1 0 2.529968 1.556105 1.521900 21 1 0 1.659690 2.298081 0.169971 22 6 0 2.941859 0.596468 -0.413395 23 1 0 3.417815 1.340678 -1.075598 24 1 0 3.756179 0.118837 0.162424 25 6 0 2.251710 -0.481244 -1.285033 26 1 0 1.561836 0.026028 -1.986037 27 1 0 3.016790 -0.984125 -1.901731 28 6 0 1.440123 -1.557561 -0.500523 29 1 0 0.521921 -1.801654 -1.067282 30 1 0 2.013113 -2.498088 -0.425425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369539 0.000000 3 C 1.433580 2.239972 0.000000 4 H 2.209886 2.630263 1.085647 0.000000 5 C 2.230659 1.457422 2.178502 2.302151 0.000000 6 H 3.105229 2.214895 2.869611 2.571679 1.080739 7 C 1.489301 2.576477 2.588258 3.471076 3.641236 8 H 2.137826 2.968977 3.315778 3.992028 4.249377 9 H 2.126242 2.832112 3.300655 4.263314 3.887159 10 C 2.510330 3.833999 2.891787 3.790532 4.575241 11 H 3.439607 4.674896 3.958989 4.888825 5.499504 12 H 2.940926 4.279676 3.120460 3.775946 5.025257 13 C 2.819457 4.064356 2.552920 3.490014 4.314400 14 H 3.890428 5.156270 3.481742 4.292641 5.340204 15 H 3.036674 4.066756 2.961505 3.991492 4.236102 16 C 2.531971 3.601343 1.509415 2.191112 3.465576 17 H 3.241576 4.343562 2.143023 2.398247 4.232163 18 H 3.287549 4.111740 2.152675 2.664398 3.604563 19 C 2.629383 1.477808 3.710535 4.058638 2.512260 20 H 3.351002 2.155888 4.298419 4.395579 3.001145 21 H 2.842219 2.140405 4.166131 4.663930 3.423463 22 C 3.576824 2.422783 4.430709 4.843915 2.741686 23 H 4.328516 3.308514 5.339234 5.840418 3.814249 24 H 4.288942 2.989755 4.943571 5.147646 2.948902 25 C 3.451360 2.664781 3.998186 4.573244 2.482188 26 H 3.308371 2.897331 4.015441 4.802330 3.062265 27 H 4.537792 3.732980 4.972145 5.500711 3.349578 28 C 3.012528 2.435177 2.985475 3.415320 1.501073 29 H 2.990424 2.915829 2.762191 3.405276 2.169500 30 H 4.025788 3.368576 3.771746 3.988946 2.157871 6 7 8 9 10 6 H 0.000000 7 C 4.566418 0.000000 8 H 5.046464 1.108346 0.000000 9 H 4.893606 1.110861 1.770413 0.000000 10 C 5.493275 1.537249 2.183541 2.180262 0.000000 11 H 6.466855 2.177094 2.621669 2.403721 1.104968 12 H 5.811986 2.175168 2.407203 3.068763 1.106981 13 C 5.230678 2.533919 3.477718 2.960180 1.535554 14 H 6.212429 3.492321 4.327327 3.900182 2.178399 15 H 5.236789 2.765692 3.829038 2.773184 2.171524 16 C 4.188474 3.038248 3.914856 3.690798 2.543587 17 H 4.788397 3.667991 4.350537 4.492227 2.946264 18 H 4.259427 3.931996 4.892419 4.397184 3.485378 19 C 3.001064 3.345822 3.443354 3.253038 4.820016 20 H 3.121644 4.149919 4.043921 4.213387 5.615640 21 H 4.035285 3.034802 2.919103 2.780558 4.568955 22 C 3.203090 4.312877 4.665413 3.926691 5.674973 23 H 4.304605 4.768215 5.023919 4.179211 6.163162 24 H 3.033432 5.223764 5.537912 4.956964 6.570292 25 C 3.192291 4.202255 4.887800 3.741240 5.277652 26 H 3.968334 3.681183 4.432983 3.006882 4.667461 27 H 3.879215 5.259162 5.960633 4.716097 6.268762 28 C 2.216776 4.122565 4.938314 4.018671 4.935351 29 H 3.014810 3.892202 4.866674 3.778744 4.395751 30 H 2.405529 5.204419 6.012811 5.118656 5.945518 11 12 13 14 15 11 H 0.000000 12 H 1.769955 0.000000 13 C 2.179928 2.173341 0.000000 14 H 2.480636 2.532115 1.104914 0.000000 15 H 2.531154 3.087391 1.107084 1.770642 0.000000 16 C 3.501743 2.779265 1.541563 2.180948 2.176146 17 H 3.889659 2.759555 2.174991 2.406086 3.067408 18 H 4.330344 3.834229 2.179679 2.598482 2.412077 19 C 5.466435 5.323470 5.266975 6.368341 5.125619 20 H 6.312968 5.960843 6.128099 7.218988 6.099735 21 H 5.034968 5.097368 5.279485 6.347628 5.136907 22 C 6.246428 6.366256 5.820858 6.908415 5.404004 23 H 6.573467 6.916617 6.434242 7.501330 5.931448 24 H 7.225355 7.184896 6.634363 7.720303 6.262809 25 C 5.835345 6.104319 5.053486 6.074227 4.446105 26 H 5.062511 5.606600 4.506127 5.488621 3.778670 27 H 6.768469 7.136969 5.925108 6.888030 5.207087 28 C 5.698086 5.631390 4.401234 5.375388 3.957627 29 H 5.103815 5.162123 3.608724 4.494826 3.054940 30 H 6.728048 6.602758 5.265208 6.161882 4.810021 16 17 18 19 20 16 C 0.000000 17 H 1.110652 0.000000 18 H 1.108050 1.768616 0.000000 19 C 5.020067 5.785991 5.512751 0.000000 20 H 5.724345 6.367198 6.242939 1.105710 0.000000 21 H 5.327569 6.080503 5.944471 1.105310 1.770770 22 C 5.594670 6.514261 5.818144 1.557269 2.199074 23 H 6.419334 7.367904 6.675482 2.185207 2.753485 24 H 6.199666 7.063984 6.338315 2.178212 2.327554 25 C 4.861909 5.892804 4.853532 2.612874 3.479524 26 H 4.649268 5.724558 4.718035 2.911650 3.947663 27 H 5.736936 6.785664 5.570412 3.544426 4.290805 28 C 3.811766 4.782248 3.632181 3.131690 3.869479 29 H 3.151992 4.194699 2.826619 3.832018 4.691552 30 H 4.517540 5.416289 4.123948 3.956953 4.527217 21 22 23 24 25 21 H 0.000000 22 C 2.209018 0.000000 23 H 2.357767 1.104036 0.000000 24 H 3.023976 1.105810 1.772028 0.000000 25 C 3.192518 1.548393 2.173261 2.172246 0.000000 26 H 3.133715 2.168656 2.449869 3.072400 1.106643 27 H 4.111757 2.172333 2.499604 2.454375 1.103881 28 C 3.919662 2.627288 3.555526 2.934948 1.559675 29 H 4.430930 3.469100 4.273233 3.957384 2.187023 30 H 4.845890 3.230943 4.139086 3.198772 2.205338 26 27 28 29 30 26 H 0.000000 27 H 1.773248 0.000000 28 C 2.174700 2.185884 0.000000 29 H 2.294768 2.754820 1.106297 0.000000 30 H 3.001721 2.340712 1.103879 1.766538 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): 1.7238259 0.6722050 0.5993465 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 416.7442530671 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000317 0.000065 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) = 0.860631769935E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=3.13D-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 0.002732105 0.006867485 0.000922913 2 6 -0.001769739 0.004925888 -0.002642480 3 6 0.013305585 -0.006630574 0.000843157 4 1 -0.001766187 0.002084004 0.001358304 5 6 -0.022571445 -0.004735521 -0.001557985 6 1 -0.003373295 -0.001025686 0.000444147 7 6 -0.001237256 0.002382126 0.001591088 8 1 -0.000283635 0.000333713 -0.000081110 9 1 -0.000108956 0.000121879 0.000076767 10 6 0.000065156 -0.000672716 0.000930088 11 1 -0.000040353 -0.000122383 0.000040311 12 1 -0.000058540 -0.000105496 0.000042690 13 6 0.002605473 -0.000735388 0.001234579 14 1 0.000203861 -0.000221012 0.000296693 15 1 0.000053352 0.000067938 -0.000029693 16 6 0.007512669 -0.002251159 -0.001064039 17 1 0.000816813 0.000074873 0.000144015 18 1 0.000137058 -0.000175048 -0.000221191 19 6 0.000873473 -0.000219583 -0.002354805 20 1 -0.000116644 -0.000143510 -0.000038746 21 1 0.000342599 0.000105887 -0.000172962 22 6 0.000784007 -0.000827608 0.000143373 23 1 0.000182001 -0.000131073 0.000006067 24 1 0.000011052 -0.000117288 0.000051911 25 6 -0.000058492 0.000221584 0.000387727 26 1 0.000004695 0.000075000 0.000043439 27 1 -0.000045665 0.000029351 -0.000055892 28 6 0.001064903 0.000929069 -0.000269086 29 1 0.000409116 -0.000366841 -0.000423473 30 1 0.000326288 0.000262088 0.000354192 ------------------------------------------------------------------- Cartesian Forces: Max 0.022571445 RMS 0.003270461 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 = 0.006183496 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 0.87697 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496003 0.495161 0.561620 2 6 0 0.848096 0.421817 0.792853 3 6 0 -1.028849 -0.779141 0.967197 4 1 0 -0.905285 -1.151442 1.979995 5 6 0 1.106511 -1.015270 0.860302 6 1 0 1.624403 -1.444236 1.706575 7 6 0 -1.260306 1.542532 -0.168833 8 1 0 -1.246275 2.490550 0.405213 9 1 0 -0.741003 1.760755 -1.126617 10 6 0 -2.709306 1.113451 -0.449564 11 1 0 -3.141183 1.747096 -1.245226 12 1 0 -3.328288 1.282700 0.452440 13 6 0 -2.779990 -0.366491 -0.852529 14 1 0 -3.816620 -0.637070 -1.123000 15 1 0 -2.168155 -0.530837 -1.760421 16 6 0 -2.275539 -1.286912 0.277367 17 1 0 -3.079184 -1.402355 1.035238 18 1 0 -2.093731 -2.302806 -0.124863 19 6 0 1.994629 1.328261 0.580205 20 1 0 2.528960 1.554853 1.521538 21 1 0 1.662747 2.299017 0.168406 22 6 0 2.942465 0.595839 -0.413292 23 1 0 3.419466 1.339489 -1.075556 24 1 0 3.756290 0.117780 0.162885 25 6 0 2.251654 -0.481083 -1.284716 26 1 0 1.561862 0.026690 -1.985620 27 1 0 3.016350 -0.983882 -1.902212 28 6 0 1.440897 -1.556870 -0.500699 29 1 0 0.525609 -1.805067 -1.071178 30 1 0 2.016110 -2.495723 -0.422075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365815 0.000000 3 C 1.439536 2.235088 0.000000 4 H 2.211471 2.637953 1.086110 0.000000 5 C 2.222311 1.461693 2.151034 2.306421 0.000000 6 H 3.093268 2.218038 2.833510 2.561212 1.080926 7 C 1.488189 2.574141 2.595053 3.464245 3.633633 8 H 2.137510 2.969227 3.324752 3.982501 4.246584 9 H 2.124122 2.828844 3.304237 4.261328 3.881684 10 C 2.510674 3.831066 2.900526 3.779814 4.561542 11 H 3.439333 4.671668 3.967196 4.878813 5.486969 12 H 2.941765 4.277755 3.131068 3.758912 5.011434 13 C 2.821145 4.061001 2.558941 3.486238 4.296464 14 H 3.891836 5.152796 3.487230 4.285910 5.321066 15 H 3.039841 4.065037 2.966407 3.996336 4.222121 16 C 2.534430 3.597579 1.512591 2.189723 3.442654 17 H 3.240017 4.337037 2.144038 2.383560 4.207194 18 H 3.294331 4.113408 2.155951 2.677400 3.587458 19 C 2.626337 1.476955 3.705714 4.064214 2.521773 20 H 3.345862 2.154079 4.291017 4.396391 3.011001 21 H 2.840548 2.139502 4.166270 4.667152 3.431124 22 C 3.575423 2.423108 4.423534 4.856542 2.754712 23 H 4.327139 3.308326 5.333755 5.851889 3.826512 24 H 4.287587 2.991135 4.934464 5.161695 2.965049 25 C 3.451322 2.664863 3.990194 4.590640 2.489540 26 H 3.307976 2.895773 4.010022 4.816732 3.064685 27 H 4.538134 3.733724 4.963775 5.520764 3.358564 28 C 3.015117 2.437189 2.976445 3.438428 1.502487 29 H 3.000128 2.921921 2.761129 3.432832 2.166066 30 H 4.027872 3.369324 3.761450 4.013923 2.159538 6 7 8 9 10 6 H 0.000000 7 C 4.556257 0.000000 8 H 5.041515 1.108361 0.000000 9 H 4.888158 1.111147 1.770425 0.000000 10 C 5.474644 1.537049 2.183461 2.179821 0.000000 11 H 6.450468 2.176734 2.620563 2.403148 1.105035 12 H 5.791217 2.174867 2.407470 3.068551 1.106977 13 C 5.206652 2.534019 3.478057 2.959353 1.535450 14 H 6.185688 3.492254 4.327137 3.899871 2.178069 15 H 5.218990 2.766984 3.829962 2.773060 2.171376 16 C 4.156553 3.039004 3.917263 3.689749 2.545256 17 H 4.751440 3.664760 4.348701 4.488427 2.944611 18 H 4.232710 3.934864 4.896471 4.398399 3.486428 19 C 3.015379 3.346874 3.447462 3.253302 4.820121 20 H 3.137992 4.149222 4.046494 4.212812 5.614224 21 H 4.047144 3.038130 2.924922 2.782952 4.571903 22 C 3.223822 4.315006 4.669628 3.928587 5.675540 23 H 4.325694 4.771126 5.028594 4.182054 6.164803 24 H 3.060688 5.225533 5.542059 4.958611 6.570417 25 C 3.204517 4.204054 4.891008 3.742569 5.277417 26 H 3.974901 3.682815 4.435349 3.007999 4.667268 27 H 3.895226 5.260909 5.963712 4.717233 6.268343 28 C 2.217751 4.124673 4.941981 4.019838 4.935323 29 H 3.008897 3.900018 4.875616 3.784504 4.401003 30 H 2.406286 5.206393 6.015852 5.120123 5.946128 11 12 13 14 15 11 H 0.000000 12 H 1.769956 0.000000 13 C 2.179890 2.173340 0.000000 14 H 2.481008 2.531008 1.104974 0.000000 15 H 2.530057 3.087326 1.107077 1.770601 0.000000 16 C 3.503261 2.782416 1.542178 2.181342 2.176181 17 H 3.888882 2.758846 2.173982 2.405715 3.066795 18 H 4.330598 3.835788 2.179396 2.596016 2.412564 19 C 5.466643 5.324645 5.265159 6.366635 5.124796 20 H 6.312089 5.960235 6.124763 7.215573 6.097889 21 H 5.037928 5.101373 5.280639 6.349157 5.138507 22 C 6.247262 6.367387 5.819408 6.907168 5.403942 23 H 6.575489 6.918829 6.433768 7.501331 5.932004 24 H 7.225828 7.185550 6.632386 7.718307 6.262496 25 C 5.835154 6.104457 5.051471 6.072431 4.445613 26 H 5.062274 5.606717 4.504461 5.487509 3.778171 27 H 6.767946 7.136962 5.922886 6.885995 5.206193 28 C 5.697892 5.631764 4.399623 5.373525 3.957891 29 H 5.108182 5.168002 3.611689 4.496871 3.058608 30 H 6.728801 6.603321 5.265121 6.161706 4.812485 16 17 18 19 20 16 C 0.000000 17 H 1.110649 0.000000 18 H 1.107649 1.768549 0.000000 19 C 5.016490 5.779870 5.513298 0.000000 20 H 5.718986 6.358683 6.241911 1.105877 0.000000 21 H 5.327368 6.077620 5.947597 1.105483 1.770614 22 C 5.590110 6.507786 5.817956 1.556237 2.198696 23 H 6.415720 7.362446 6.675738 2.184453 2.753958 24 H 6.194290 7.056594 6.337569 2.177813 2.327543 25 C 4.856432 5.886320 4.852453 2.611075 3.478073 26 H 4.644600 5.719009 4.717237 2.909438 3.945975 27 H 5.731185 6.779327 5.568793 3.542925 4.290081 28 C 3.806595 4.776412 3.631979 3.130327 3.867317 29 H 3.151743 4.194484 2.829169 3.834427 4.693044 30 H 4.513169 5.411214 4.125087 3.953211 4.521926 21 22 23 24 25 21 H 0.000000 22 C 2.208363 0.000000 23 H 2.356735 1.104146 0.000000 24 H 3.023367 1.105817 1.771937 0.000000 25 C 3.191759 1.548018 2.173020 2.172122 0.000000 26 H 3.132647 2.168458 2.449969 3.072440 1.106757 27 H 4.110612 2.172064 2.498783 2.454750 1.104025 28 C 3.919793 2.626119 3.554446 2.933571 1.558630 29 H 4.435443 3.469634 4.273484 3.956963 2.185810 30 H 4.843869 3.227378 4.135855 3.193870 2.204179 26 27 28 29 30 26 H 0.000000 27 H 1.773062 0.000000 28 C 2.174232 2.185087 0.000000 29 H 2.294637 2.751137 1.106708 0.000000 30 H 3.002262 2.340288 1.103855 1.766333 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): 1.7220453 0.6733119 0.5999410 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 416.7857943935 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000310 0.000069 0.000188 Rot= 1.000000 0.000065 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) = 0.841216505922E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=2.02D-08 Max=2.38D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-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 0.002871158 0.008085621 0.001083413 2 6 -0.001830454 0.005579841 -0.002998747 3 6 0.016113766 -0.007732796 0.000840607 4 1 -0.002041567 0.002427518 0.001492081 5 6 -0.027088163 -0.005374320 -0.001975861 6 1 -0.003937810 -0.001171670 0.000466545 7 6 -0.001504521 0.002882669 0.001883184 8 1 -0.000340019 0.000400163 -0.000096222 9 1 -0.000128901 0.000147787 0.000092006 10 6 0.000062014 -0.000795179 0.001105964 11 1 -0.000050592 -0.000147662 0.000047083 12 1 -0.000071384 -0.000126437 0.000050699 13 6 0.003140772 -0.000885400 0.001496394 14 1 0.000246275 -0.000265974 0.000357448 15 1 0.000064787 0.000080380 -0.000033961 16 6 0.008988832 -0.002671133 -0.001238914 17 1 0.000982447 0.000094184 0.000175754 18 1 0.000172344 -0.000206116 -0.000256996 19 6 0.001069597 -0.000261372 -0.002730243 20 1 -0.000125365 -0.000158218 -0.000049634 21 1 0.000394371 0.000118390 -0.000203149 22 6 0.000952612 -0.000975754 0.000147094 23 1 0.000215024 -0.000154906 0.000004298 24 1 0.000016011 -0.000137405 0.000059733 25 6 -0.000105079 0.000244423 0.000526738 26 1 0.000001235 0.000084309 0.000057030 27 1 -0.000060252 0.000028096 -0.000059421 28 6 0.001113233 0.001022145 -0.000190461 29 1 0.000490897 -0.000450232 -0.000505788 30 1 0.000388731 0.000319048 0.000453328 ------------------------------------------------------------------- Cartesian Forces: Max 0.027088163 RMS 0.003900484 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 = 0.000001006 at pt 18 Maximum DWI gradient std dev = 0.004899326 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 1.05237 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494210 0.500370 0.562314 2 6 0 0.846944 0.425359 0.790951 3 6 0 -1.018384 -0.784059 0.967608 4 1 0 -0.920587 -1.133396 1.992076 5 6 0 1.088947 -1.018668 0.858974 6 1 0 1.594506 -1.453183 1.710155 7 6 0 -1.261293 1.544411 -0.167622 8 1 0 -1.248897 2.493642 0.404485 9 1 0 -0.741991 1.761911 -1.125903 10 6 0 -2.709273 1.112938 -0.448849 11 1 0 -3.141590 1.745948 -1.244868 12 1 0 -3.328846 1.281722 0.452832 13 6 0 -2.777944 -0.367069 -0.851551 14 1 0 -3.814713 -0.639135 -1.120232 15 1 0 -2.167644 -0.530221 -1.760681 16 6 0 -2.269708 -1.288632 0.276569 17 1 0 -3.071592 -1.401627 1.036630 18 1 0 -2.092340 -2.304402 -0.126825 19 6 0 1.995333 1.328089 0.578467 20 1 0 2.528056 1.553689 1.521146 21 1 0 1.665719 2.299892 0.166855 22 6 0 2.943089 0.595209 -0.413203 23 1 0 3.421118 1.338298 -1.075534 24 1 0 3.756423 0.116727 0.163337 25 6 0 2.251572 -0.480933 -1.284352 26 1 0 1.561854 0.027320 -1.985157 27 1 0 3.015858 -0.983698 -1.902638 28 6 0 1.441559 -1.556231 -0.500788 29 1 0 0.529361 -1.808613 -1.075119 30 1 0 2.019118 -2.493273 -0.418443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362569 0.000000 3 C 1.445261 2.230100 0.000000 4 H 2.212512 2.645105 1.086801 0.000000 5 C 2.214017 1.465744 2.123131 2.309829 0.000000 6 H 3.081663 2.220969 2.797552 2.550968 1.081158 7 C 1.487024 2.572119 2.601831 3.457025 3.625865 8 H 2.137193 2.969798 3.333702 3.972862 4.243630 9 H 2.122017 2.825847 3.307740 4.258696 3.876040 10 C 2.510815 3.828387 2.909305 3.768757 4.547595 11 H 3.438893 4.668716 3.975423 4.868396 5.474184 12 H 2.942390 4.276085 3.141764 3.741895 4.997363 13 C 2.822570 4.057778 2.565009 3.481845 4.278238 14 H 3.892965 5.149448 3.492783 4.278635 5.301621 15 H 3.042828 4.063459 2.971329 4.000270 4.207916 16 C 2.536645 3.593865 1.515895 2.187964 3.419450 17 H 3.238127 4.330491 2.145185 2.368891 4.181902 18 H 3.300861 4.115009 2.159308 2.689611 3.570084 19 C 2.623587 1.476100 3.700688 4.069372 2.531302 20 H 3.341098 2.152314 4.283540 4.397197 3.021015 21 H 2.839007 2.138637 4.166098 4.669891 3.438683 22 C 3.574305 2.423358 4.416139 4.868412 2.767828 23 H 4.326022 3.308111 5.328040 5.862585 3.838832 24 H 4.286519 2.992361 4.925144 5.175086 2.981352 25 C 3.451442 2.664813 3.981937 4.606873 2.496939 26 H 3.307686 2.894185 4.004345 4.829923 3.067053 27 H 4.538615 3.734308 4.955126 5.539568 3.367597 28 C 3.017781 2.439028 2.967112 3.460188 1.504082 29 H 3.010032 2.928090 2.760065 3.459184 2.162838 30 H 4.029963 3.369724 3.750862 4.037541 2.161359 6 7 8 9 10 6 H 0.000000 7 C 4.546119 0.000000 8 H 5.036580 1.108377 0.000000 9 H 4.882547 1.111433 1.770444 0.000000 10 C 5.456079 1.536849 2.183397 2.179396 0.000000 11 H 6.434066 2.176372 2.619485 2.402599 1.105099 12 H 5.770612 2.174568 2.407754 3.068356 1.106973 13 C 5.182692 2.534116 3.478402 2.958535 1.535352 14 H 6.159011 3.492177 4.326947 3.899574 2.177732 15 H 5.201186 2.768286 3.830899 2.772958 2.171229 16 C 4.124851 3.039792 3.919696 3.688720 2.546957 17 H 4.714739 3.661495 4.346832 4.484591 2.942951 18 H 4.206175 3.937724 4.900502 4.399602 3.487481 19 C 3.029332 3.347993 3.451639 3.253617 4.820269 20 H 3.154127 4.148637 4.049175 4.212295 5.612910 21 H 4.058623 3.041385 2.930698 2.785267 4.574768 22 C 3.243953 4.317189 4.673907 3.930515 5.676135 23 H 4.346141 4.774071 5.033321 4.184909 6.166459 24 H 3.087256 5.227359 5.546269 4.960291 6.570573 25 C 3.216221 4.205867 4.894236 3.743911 5.277165 26 H 3.980990 3.684448 4.437731 3.009123 4.667048 27 H 3.910618 5.262664 5.966812 4.718380 6.267895 28 C 2.218622 4.126789 4.945660 4.021035 4.935238 29 H 3.003102 3.908038 4.884755 3.790456 4.406407 30 H 2.406868 5.208348 6.018841 5.121602 5.946710 11 12 13 14 15 11 H 0.000000 12 H 1.769959 0.000000 13 C 2.179857 2.173343 0.000000 14 H 2.481381 2.529879 1.105034 0.000000 15 H 2.528948 3.087259 1.107069 1.770558 0.000000 16 C 3.504800 2.785599 1.542801 2.181729 2.176234 17 H 3.888105 2.758144 2.172962 2.405343 3.066173 18 H 4.330852 3.837348 2.179114 2.593558 2.413064 19 C 5.466913 5.325864 5.263334 6.364919 5.123994 20 H 6.311314 5.959746 6.121490 7.212218 6.096120 21 H 5.040836 5.105305 5.281664 6.350560 5.140001 22 C 6.248134 6.368555 5.817933 6.905895 5.403876 23 H 6.577537 6.921064 6.433259 7.501300 5.932542 24 H 7.226339 7.186241 6.630385 7.716280 6.262185 25 C 5.834959 6.104574 5.049387 6.070567 4.445086 26 H 5.062025 5.606805 4.502716 5.486323 3.777618 27 H 6.767406 7.136920 5.920570 6.883864 5.205236 28 C 5.697657 5.632063 4.397880 5.371515 3.958077 29 H 5.112690 5.174028 3.614733 4.498966 3.062371 30 H 6.729552 6.603819 5.264991 6.161487 4.814993 16 17 18 19 20 16 C 0.000000 17 H 1.110621 0.000000 18 H 1.107238 1.768492 0.000000 19 C 5.012878 5.773646 5.513756 0.000000 20 H 5.713694 6.350174 6.240893 1.106044 0.000000 21 H 5.327019 6.074526 5.950528 1.105655 1.770466 22 C 5.585507 6.501212 5.817671 1.555238 2.198328 23 H 6.412055 7.356882 6.675892 2.183732 2.754396 24 H 6.188870 7.049101 6.336726 2.177422 2.327529 25 C 4.850858 5.879686 4.851235 2.609275 3.476629 26 H 4.639828 5.713309 4.716298 2.907245 3.944301 27 H 5.725306 6.772813 5.566997 3.541428 4.289357 28 C 3.801236 4.770334 3.631536 3.129019 3.865269 29 H 3.151543 4.194279 2.831675 3.836968 4.694727 30 H 4.508684 5.405946 4.126112 3.949329 4.516517 21 22 23 24 25 21 H 0.000000 22 C 2.207734 0.000000 23 H 2.355763 1.104253 0.000000 24 H 3.022791 1.105828 1.771853 0.000000 25 C 3.190958 1.547636 2.172797 2.171998 0.000000 26 H 3.131537 2.168258 2.450090 3.072482 1.106869 27 H 4.109457 2.171787 2.498000 2.455122 1.104166 28 C 3.919909 2.625063 3.553489 2.932311 1.557678 29 H 4.440003 3.470242 4.273794 3.956594 2.184611 30 H 4.841683 3.223735 4.132591 3.188855 2.203031 26 27 28 29 30 26 H 0.000000 27 H 1.772877 0.000000 28 C 2.173811 2.184352 0.000000 29 H 2.294529 2.747352 1.107095 0.000000 30 H 3.002844 2.339902 1.103812 1.766171 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): 1.7203489 0.6744321 0.6005373 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 416.8319520224 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.818696907726E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=1.25D-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=1.83D-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 0.002834108 0.009114986 0.001214791 2 6 -0.001786193 0.006038998 -0.003262209 3 6 0.018676777 -0.008561012 0.000763639 4 1 -0.002232017 0.002692471 0.001534503 5 6 -0.031212935 -0.005829698 -0.002401636 6 1 -0.004404935 -0.001279696 0.000457506 7 6 -0.001768666 0.003361321 0.002136105 8 1 -0.000392556 0.000459698 -0.000107095 9 1 -0.000148528 0.000176020 0.000106177 10 6 0.000047442 -0.000911509 0.001271846 11 1 -0.000062597 -0.000173244 0.000053200 12 1 -0.000084304 -0.000146997 0.000058446 13 6 0.003663035 -0.001037496 0.001752260 14 1 0.000288258 -0.000310479 0.000416105 15 1 0.000076755 0.000091786 -0.000037146 16 6 0.010381331 -0.003041726 -0.001383157 17 1 0.001139010 0.000107342 0.000204969 18 1 0.000218880 -0.000231996 -0.000285977 19 6 0.001264655 -0.000307429 -0.003026046 20 1 -0.000125872 -0.000166797 -0.000060834 21 1 0.000436163 0.000125222 -0.000229302 22 6 0.001120438 -0.001119102 0.000146179 23 1 0.000245676 -0.000177450 0.000002381 24 1 0.000021351 -0.000156799 0.000066919 25 6 -0.000168687 0.000256443 0.000686586 26 1 -0.000003672 0.000091760 0.000072391 27 1 -0.000077370 0.000022645 -0.000058851 28 6 0.001040544 0.001071427 -0.000067485 29 1 0.000569513 -0.000535478 -0.000586975 30 1 0.000444394 0.000376789 0.000562712 ------------------------------------------------------------------- Cartesian Forces: Max 0.031212935 RMS 0.004464706 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 = 0.000001144 at pt 28 Maximum DWI gradient std dev = 0.003982160 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 1.22776 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492676 0.505528 0.562996 2 6 0 0.845967 0.428719 0.789134 3 6 0 -1.007726 -0.788827 0.967920 4 1 0 -0.935234 -1.115785 2.002779 5 6 0 1.071150 -1.021901 0.857559 6 1 0 1.565101 -1.461733 1.713172 7 6 0 -1.262315 1.546340 -0.166414 8 1 0 -1.251564 2.496762 0.403780 9 1 0 -0.742999 1.763132 -1.125178 10 6 0 -2.709255 1.112418 -0.448124 11 1 0 -3.142036 1.744757 -1.244510 12 1 0 -3.329427 1.280716 0.453231 13 6 0 -2.775837 -0.367669 -0.850541 14 1 0 -3.812742 -0.641265 -1.117390 15 1 0 -2.167109 -0.529601 -1.760930 16 6 0 -2.263772 -1.290355 0.275787 17 1 0 -3.063836 -1.400915 1.038049 18 1 0 -2.090760 -2.305974 -0.128741 19 6 0 1.996067 1.327909 0.576777 20 1 0 2.527268 1.552611 1.520723 21 1 0 1.668613 2.300701 0.165314 22 6 0 2.943736 0.594569 -0.413125 23 1 0 3.422783 1.337093 -1.075525 24 1 0 3.756577 0.115664 0.163784 25 6 0 2.251460 -0.480796 -1.283936 26 1 0 1.561812 0.027927 -1.984639 27 1 0 3.015300 -0.983581 -1.903002 28 6 0 1.442079 -1.555645 -0.500791 29 1 0 0.533204 -1.812333 -1.079156 30 1 0 2.022140 -2.490712 -0.414467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359781 0.000000 3 C 1.450722 2.224985 0.000000 4 H 2.213027 2.651622 1.087699 0.000000 5 C 2.205756 1.469587 2.094809 2.312124 0.000000 6 H 3.070418 2.223692 2.761818 2.540714 1.081440 7 C 1.485824 2.570409 2.608551 3.449535 3.617933 8 H 2.136884 2.970679 3.342575 3.963251 4.240508 9 H 2.119944 2.823130 3.311138 4.255494 3.870244 10 C 2.510757 3.825945 2.918067 3.757521 4.533386 11 H 3.438295 4.666030 3.983613 4.857732 5.461138 12 H 2.942809 4.274652 3.152493 3.725115 4.983032 13 C 2.823718 4.054656 2.571069 3.476915 4.259688 14 H 3.893799 5.146190 3.498344 4.270910 5.281828 15 H 3.045628 4.061998 2.976238 4.003328 4.193467 16 C 2.538594 3.590155 1.519286 2.185861 3.395913 17 H 3.235902 4.323896 2.146429 2.354347 4.156240 18 H 3.307100 4.116479 2.162721 2.700956 3.552366 19 C 2.621134 1.475252 3.695448 4.074021 2.540850 20 H 3.336718 2.150612 4.275992 4.397913 3.031201 21 H 2.837599 2.137806 4.165591 4.672116 3.446135 22 C 3.573467 2.423545 4.408528 4.879376 2.781042 23 H 4.325168 3.307882 5.322088 5.872383 3.851214 24 H 4.285734 2.993446 4.915620 5.187625 2.997815 25 C 3.451706 2.664629 3.973415 4.621766 2.504382 26 H 3.307487 2.892557 3.998402 4.841778 3.069361 27 H 4.539217 3.734728 4.946196 5.556916 3.376668 28 C 3.020489 2.440688 2.957476 3.480367 1.505851 29 H 3.020194 2.934389 2.759085 3.484223 2.159869 30 H 4.032021 3.369736 3.739986 4.059503 2.163294 6 7 8 9 10 6 H 0.000000 7 C 4.536037 0.000000 8 H 5.031679 1.108394 0.000000 9 H 4.876813 1.111718 1.770470 0.000000 10 C 5.437607 1.536647 2.183348 2.178989 0.000000 11 H 6.417679 2.176008 2.618446 2.402073 1.105162 12 H 5.750208 2.174275 2.408056 3.068177 1.106968 13 C 5.158813 2.534208 3.478749 2.957730 1.535262 14 H 6.132410 3.492085 4.326755 3.899296 2.177386 15 H 5.183401 2.769597 3.831849 2.772885 2.171085 16 C 4.093374 3.040608 3.922142 3.687714 2.548690 17 H 4.678306 3.658213 4.344941 4.480740 2.941306 18 H 4.179798 3.940566 4.904498 4.400792 3.488545 19 C 3.042898 3.349193 3.455900 3.254005 4.820467 20 H 3.170027 4.148181 4.051981 4.211859 5.611711 21 H 4.069703 3.044576 2.936450 2.787512 4.577559 22 C 3.263457 4.319444 4.678270 3.932502 5.676768 23 H 4.365918 4.777071 5.038124 4.187806 6.168144 24 H 3.113093 5.229258 5.550559 4.962032 6.570763 25 C 3.227380 4.207701 4.897490 3.745290 5.276893 26 H 3.986590 3.686084 4.440132 3.010276 4.666799 27 H 3.925356 5.264431 5.969938 4.719561 6.267408 28 C 2.219366 4.128907 4.949340 4.022276 4.935069 29 H 2.997470 3.916334 4.894159 3.796677 4.412018 30 H 2.407183 5.210275 6.021758 5.123114 5.947250 11 12 13 14 15 11 H 0.000000 12 H 1.769965 0.000000 13 C 2.179829 2.173351 0.000000 14 H 2.481755 2.528726 1.105095 0.000000 15 H 2.527820 3.087190 1.107060 1.770515 0.000000 16 C 3.506359 2.788819 1.543430 2.182102 2.176306 17 H 3.887344 2.757480 2.171938 2.404962 3.065549 18 H 4.331113 3.838923 2.178842 2.591120 2.413581 19 C 5.467261 5.327136 5.261491 6.363184 5.123207 20 H 6.310661 5.959392 6.118276 7.208916 6.094426 21 H 5.043711 5.109176 5.282547 6.351831 5.141380 22 C 6.249060 6.369768 5.816421 6.904584 5.403802 23 H 6.579635 6.923339 6.432708 7.501232 5.933061 24 H 7.226901 7.186973 6.628341 7.714204 6.261864 25 C 5.834761 6.104668 5.047212 6.068610 4.444508 26 H 5.061766 5.606863 4.500875 5.485050 3.777000 27 H 6.766847 7.136837 5.918132 6.881608 5.204194 28 C 5.697357 5.632262 4.395956 5.369305 3.958150 29 H 5.117383 5.180259 3.617882 4.501123 3.066252 30 H 6.730296 6.604230 5.264795 6.161202 4.817544 16 17 18 19 20 16 C 0.000000 17 H 1.110572 0.000000 18 H 1.106823 1.768447 0.000000 19 C 5.009204 5.767310 5.514074 0.000000 20 H 5.708448 6.341666 6.239839 1.106210 0.000000 21 H 5.326494 6.071219 5.953218 1.105826 1.770327 22 C 5.580831 6.494519 5.817231 1.554275 2.197966 23 H 6.408310 7.351198 6.675889 2.183050 2.754796 24 H 6.183367 7.041476 6.335712 2.177039 2.327510 25 C 4.845146 5.872870 4.849807 2.607468 3.475187 26 H 4.634919 5.707438 4.715160 2.905062 3.942630 27 H 5.719250 6.766080 5.564941 3.539934 4.288629 28 C 3.795627 4.763952 3.630753 3.127769 3.863342 29 H 3.151413 4.194104 2.834106 3.839687 4.696649 30 H 4.504037 5.400427 4.126950 3.945265 4.510940 21 22 23 24 25 21 H 0.000000 22 C 2.207128 0.000000 23 H 2.354853 1.104356 0.000000 24 H 3.022248 1.105841 1.771778 0.000000 25 C 3.190103 1.547245 2.172591 2.171874 0.000000 26 H 3.130369 2.168054 2.450229 3.072526 1.106977 27 H 4.108285 2.171501 2.497257 2.455492 1.104304 28 C 3.920002 2.624134 3.552667 2.931183 1.556829 29 H 4.444649 3.470942 4.274174 3.956287 2.183421 30 H 4.839294 3.219985 4.129273 3.183684 2.201892 26 27 28 29 30 26 H 0.000000 27 H 1.772693 0.000000 28 C 2.173440 2.183684 0.000000 29 H 2.294447 2.743420 1.107452 0.000000 30 H 3.003479 2.339561 1.103754 1.766053 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): 1.7187475 0.6755702 0.6011386 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 416.8835734536 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000282 0.000067 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) = 0.793504132704E-01 A.U. after 15 cycles NFock= 14 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=8.51D-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 0.002660711 0.009949054 0.001315962 2 6 -0.001671543 0.006318950 -0.003439179 3 6 0.020916521 -0.009098858 0.000608049 4 1 -0.002329689 0.002868570 0.001496303 5 6 -0.034855346 -0.006113045 -0.002824999 6 1 -0.004765067 -0.001350214 0.000421084 7 6 -0.002026468 0.003811184 0.002345699 8 1 -0.000440689 0.000511212 -0.000113137 9 1 -0.000168104 0.000206851 0.000118976 10 6 0.000021195 -0.001022207 0.001427014 11 1 -0.000076496 -0.000199076 0.000058724 12 1 -0.000097119 -0.000167153 0.000065984 13 6 0.004167302 -0.001191376 0.001998436 14 1 0.000329498 -0.000354293 0.000471809 15 1 0.000089406 0.000102067 -0.000039211 16 6 0.011674432 -0.003355305 -0.001497275 17 1 0.001284123 0.000112697 0.000231027 18 1 0.000277418 -0.000252556 -0.000308063 19 6 0.001454430 -0.000360511 -0.003238750 20 1 -0.000118895 -0.000170024 -0.000071932 21 1 0.000468057 0.000126378 -0.000251185 22 6 0.001284586 -0.001258469 0.000143403 23 1 0.000273604 -0.000198749 0.000000476 24 1 0.000026955 -0.000175528 0.000073430 25 6 -0.000251178 0.000255984 0.000864994 26 1 -0.000009896 0.000097563 0.000089334 27 1 -0.000097020 0.000012791 -0.000054134 28 6 0.000843645 0.001081094 0.000092361 29 1 0.000643942 -0.000621650 -0.000666108 30 1 0.000491684 0.000434618 0.000680911 ------------------------------------------------------------------- Cartesian Forces: Max 0.034855346 RMS 0.004953263 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 = 0.003285521 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 1.40316 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491385 0.510634 0.563665 2 6 0 0.845144 0.431903 0.787397 3 6 0 -0.996905 -0.793408 0.968118 4 1 0 -0.949033 -1.098779 2.012101 5 6 0 1.053118 -1.024973 0.856053 6 1 0 1.536253 -1.469887 1.715633 7 6 0 -1.263379 1.548329 -0.165210 8 1 0 -1.254286 2.499909 0.403110 9 1 0 -0.744042 1.764444 -1.124440 10 6 0 -2.709254 1.111887 -0.447382 11 1 0 -3.142533 1.743509 -1.244151 12 1 0 -3.330036 1.279674 0.453642 13 6 0 -2.773657 -0.368296 -0.849495 14 1 0 -3.810690 -0.643479 -1.114459 15 1 0 -2.166540 -0.528973 -1.761169 16 6 0 -2.257703 -1.292079 0.275018 17 1 0 -3.055888 -1.400255 1.039494 18 1 0 -2.088929 -2.307520 -0.130611 19 6 0 1.996832 1.327715 0.575138 20 1 0 2.526603 1.551613 1.520270 21 1 0 1.671436 2.301435 0.163782 22 6 0 2.944410 0.593913 -0.413053 23 1 0 3.424470 1.335864 -1.075529 24 1 0 3.756752 0.114578 0.164232 25 6 0 2.251311 -0.480673 -1.283461 26 1 0 1.561732 0.028514 -1.984060 27 1 0 3.014664 -0.983545 -1.903297 28 6 0 1.442430 -1.555111 -0.500706 29 1 0 0.537157 -1.816259 -1.083324 30 1 0 2.025171 -2.488022 -0.410097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357411 0.000000 3 C 1.455904 2.219728 0.000000 4 H 2.213056 2.657434 1.088781 0.000000 5 C 2.197514 1.473246 2.066102 2.313115 0.000000 6 H 3.059544 2.226221 2.726407 2.530268 1.081779 7 C 1.484603 2.568996 2.615181 3.441900 3.609851 8 H 2.136588 2.971856 3.351330 3.953806 4.237223 9 H 2.117918 2.820692 3.314415 4.251818 3.864322 10 C 2.510511 3.823716 2.926760 3.746262 4.518911 11 H 3.437552 4.663590 3.991716 4.846980 5.447829 12 H 2.943038 4.273434 3.163203 3.708775 4.968438 13 C 2.824589 4.051599 2.577069 3.471540 4.240793 14 H 3.894338 5.142985 3.503854 4.262835 5.261662 15 H 3.048242 4.060629 2.981103 4.005566 4.178763 16 C 2.540270 3.586405 1.522718 2.183446 3.372015 17 H 3.233355 4.317222 2.147736 2.340020 4.130184 18 H 3.313029 4.117762 2.166162 2.711390 3.534246 19 C 2.618965 1.474421 3.689994 4.078094 2.550422 20 H 3.332714 2.148990 4.268384 4.398467 3.041568 21 H 2.836312 2.137008 4.164739 4.673819 3.453483 22 C 3.572899 2.423685 4.400712 4.889323 2.794353 23 H 4.324567 3.307652 5.315905 5.881196 3.863660 24 H 4.285216 2.994410 4.905908 5.199160 3.014437 25 C 3.452093 2.664312 3.964634 4.635190 2.511862 26 H 3.307361 2.890882 3.992184 4.852219 3.071606 27 H 4.539918 3.734990 4.936989 5.572657 3.385763 28 C 3.023215 2.442168 2.947540 3.498790 1.507781 29 H 3.030660 2.940865 2.758258 3.507875 2.157205 30 H 4.034006 3.369335 3.728825 4.079574 2.165302 6 7 8 9 10 6 H 0.000000 7 C 4.526051 0.000000 8 H 5.026838 1.108411 0.000000 9 H 4.871002 1.111998 1.770500 0.000000 10 C 5.419273 1.536442 2.183317 2.178599 0.000000 11 H 6.401350 2.175644 2.617458 2.401568 1.105223 12 H 5.730051 2.173988 2.408374 3.068015 1.106964 13 C 5.135047 2.534292 3.479095 2.956943 1.535182 14 H 6.105913 3.491975 4.326558 3.899041 2.177031 15 H 5.165670 2.770914 3.832811 2.772848 2.170943 16 C 4.062153 3.041446 3.924592 3.686731 2.550454 17 H 4.642173 3.654934 4.343044 4.476892 2.939696 18 H 4.153576 3.943387 4.908448 4.401967 3.489626 19 C 3.056050 3.350487 3.460260 3.254487 4.820723 20 H 3.185659 4.147869 4.054927 4.211521 5.610634 21 H 4.080366 3.047711 2.942196 2.789697 4.580282 22 C 3.282299 4.321785 4.682733 3.934576 5.677446 23 H 4.384996 4.780141 5.043028 4.190771 6.169870 24 H 3.138151 5.231242 5.554941 4.963858 6.570992 25 C 3.237966 4.209558 4.900775 3.746728 5.276597 26 H 3.991690 3.687724 4.442559 3.011477 4.666519 27 H 3.939402 5.266212 5.973098 4.720798 6.266878 28 C 2.219961 4.131017 4.953013 4.023574 4.934795 29 H 2.992044 3.924960 4.903882 3.803235 4.417878 30 H 2.407150 5.212164 6.024582 5.124674 5.947731 11 12 13 14 15 11 H 0.000000 12 H 1.769972 0.000000 13 C 2.179803 2.173368 0.000000 14 H 2.482129 2.527546 1.105156 0.000000 15 H 2.526667 3.087121 1.107049 1.770473 0.000000 16 C 3.507933 2.792082 1.544058 2.182453 2.176395 17 H 3.886617 2.756882 2.170915 2.404569 3.064928 18 H 4.331384 3.840529 2.178586 2.588716 2.414119 19 C 5.467702 5.328470 5.259619 6.361419 5.122429 20 H 6.310147 5.959184 6.115112 7.205658 6.092805 21 H 5.046568 5.112997 5.283279 6.352961 5.142636 22 C 6.250054 6.371037 5.814862 6.903223 5.403712 23 H 6.581803 6.925668 6.432109 7.501123 5.933557 24 H 7.227524 7.187752 6.626240 7.712061 6.261527 25 C 5.834560 6.104735 5.044924 6.066541 4.443866 26 H 5.061501 5.606888 4.498922 5.483676 3.776306 27 H 6.766267 7.136704 5.915547 6.879198 5.203048 28 C 5.696972 5.632337 4.393811 5.366847 3.958079 29 H 5.122298 5.186738 3.621155 4.503350 3.070269 30 H 6.731023 6.604530 5.264509 6.160823 4.820135 16 17 18 19 20 16 C 0.000000 17 H 1.110507 0.000000 18 H 1.106409 1.768413 0.000000 19 C 5.005443 5.760853 5.514206 0.000000 20 H 5.703228 6.333157 6.238706 1.106374 0.000000 21 H 5.325771 6.067698 5.955626 1.105995 1.770199 22 C 5.576055 6.487695 5.816580 1.553349 2.197611 23 H 6.404463 7.345386 6.675679 2.182411 2.755156 24 H 6.177753 7.033696 6.334468 2.176664 2.327483 25 C 4.839260 5.865843 4.848105 2.605651 3.473742 26 H 4.629847 5.701375 4.713773 2.902883 3.940956 27 H 5.712976 6.759088 5.562552 3.538439 4.287895 28 C 3.789712 4.757212 3.629544 3.126577 3.861542 29 H 3.151365 4.193971 2.836429 3.842619 4.698846 30 H 4.499185 5.394600 4.127531 3.940982 4.505153 21 22 23 24 25 21 H 0.000000 22 C 2.206543 0.000000 23 H 2.354007 1.104455 0.000000 24 H 3.021736 1.105857 1.771711 0.000000 25 C 3.189184 1.546846 2.172405 2.171749 0.000000 26 H 3.129126 2.167842 2.450384 3.072569 1.107081 27 H 4.107088 2.171207 2.496558 2.455860 1.104439 28 C 3.920067 2.623343 3.551990 2.930203 1.556088 29 H 4.449411 3.471752 4.274636 3.956048 2.182239 30 H 4.836668 3.216105 4.125886 3.178326 2.200762 26 27 28 29 30 26 H 0.000000 27 H 1.772511 0.000000 28 C 2.173117 2.183087 0.000000 29 H 2.294399 2.739308 1.107773 0.000000 30 H 3.004178 2.339272 1.103685 1.765980 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): 1.7172489 0.6767301 0.6017474 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 416.9413129939 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.766095070741E-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=2.15D-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=1.97D-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 0.002396804 0.010601204 0.001388022 2 6 -0.001521228 0.006446576 -0.003540875 3 6 0.022784368 -0.009359149 0.000375341 4 1 -0.002337236 0.002954880 0.001394515 5 6 -0.037960342 -0.006246708 -0.003237990 6 1 -0.005016390 -0.001386154 0.000362776 7 6 -0.002275449 0.004228474 0.002511922 8 1 -0.000484329 0.000554399 -0.000114242 9 1 -0.000187814 0.000240261 0.000130232 10 6 -0.000016100 -0.001128088 0.001571269 11 1 -0.000092241 -0.000225067 0.000063749 12 1 -0.000109637 -0.000186921 0.000073369 13 6 0.004649472 -0.001346298 0.002231627 14 1 0.000369702 -0.000397221 0.000523834 15 1 0.000102841 0.000111163 -0.000040177 16 6 0.012857815 -0.003609432 -0.001584613 17 1 0.001416172 0.000109353 0.000253446 18 1 0.000347339 -0.000268025 -0.000323858 19 6 0.001635063 -0.000422892 -0.003371531 20 1 -0.000105780 -0.000169029 -0.000082392 21 1 0.000490808 0.000122273 -0.000268812 22 6 0.001442135 -0.001394798 0.000141629 23 1 0.000298550 -0.000218934 -0.000001325 24 1 0.000032746 -0.000193612 0.000079199 25 6 -0.000353897 0.000241753 0.001058663 26 1 -0.000017282 0.000101951 0.000107559 27 1 -0.000119167 -0.000001372 -0.000045405 28 6 0.000530514 0.001057334 0.000280013 29 1 0.000713138 -0.000707629 -0.000741528 30 1 0.000529427 0.000491710 0.000805583 ------------------------------------------------------------------- Cartesian Forces: Max 0.037960342 RMS 0.005362095 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 = 0.002737705 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 1.57855 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490315 0.515695 0.564321 2 6 0 0.844450 0.434922 0.785734 3 6 0 -0.985957 -0.797775 0.968184 4 1 0 -0.961832 -1.082521 2.020078 5 6 0 1.034861 -1.027890 0.854451 6 1 0 1.508034 -1.477648 1.717551 7 6 0 -1.264493 1.550383 -0.164011 8 1 0 -1.257074 2.503081 0.402488 9 1 0 -0.745132 1.765868 -1.123690 10 6 0 -2.709272 1.111339 -0.446621 11 1 0 -3.143092 1.742193 -1.243786 12 1 0 -3.330677 1.278586 0.454069 13 6 0 -2.771390 -0.368957 -0.848406 14 1 0 -3.808543 -0.645793 -1.111429 15 1 0 -2.165929 -0.528337 -1.761395 16 6 0 -2.251477 -1.293805 0.274261 17 1 0 -3.047728 -1.399678 1.040963 18 1 0 -2.086794 -2.309044 -0.132440 19 6 0 1.997632 1.327501 0.573553 20 1 0 2.526063 1.550689 1.519790 21 1 0 1.674191 2.302089 0.162257 22 6 0 2.945115 0.593234 -0.412987 23 1 0 3.426184 1.334600 -1.075542 24 1 0 3.756950 0.113459 0.164683 25 6 0 2.251119 -0.480567 -1.282922 26 1 0 1.561614 0.029087 -1.983412 27 1 0 3.013938 -0.983601 -1.903516 28 6 0 1.442591 -1.554626 -0.500534 29 1 0 0.541236 -1.820421 -1.087645 30 1 0 2.028202 -2.485183 -0.405291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355413 0.000000 3 C 1.460812 2.214321 0.000000 4 H 2.212657 2.662497 1.090019 0.000000 5 C 2.189290 1.476752 2.037056 2.312673 0.000000 6 H 3.049058 2.228575 2.691425 2.519501 1.082181 7 C 1.483374 2.567861 2.621697 3.434244 3.601636 8 H 2.136308 2.973309 3.359936 3.944655 4.233792 9 H 2.115950 2.818526 3.317559 4.247770 3.858303 10 C 2.510093 3.821673 2.935338 3.735127 4.504179 11 H 3.436681 4.661374 3.999685 4.836291 5.434267 12 H 2.943096 4.272407 3.173847 3.693052 4.953591 13 C 2.825193 4.048572 2.582955 3.465815 4.221548 14 H 3.894590 5.139798 3.509257 4.254507 5.241112 15 H 3.050679 4.059324 2.985889 4.007057 4.163803 16 C 2.541676 3.582578 1.526144 2.180757 3.347738 17 H 3.230511 4.310446 2.149066 2.325987 4.103724 18 H 3.318640 4.118808 2.169597 2.720888 3.515685 19 C 2.617058 1.473617 3.684337 4.081552 2.560019 20 H 3.329064 2.147462 4.260732 4.398805 3.052118 21 H 2.835127 2.136237 4.163540 4.675008 3.460727 22 C 3.572579 2.423796 4.392706 4.898182 2.807759 23 H 4.324201 3.307433 5.309503 5.888973 3.876164 24 H 4.284946 2.995279 4.896031 5.209583 3.031208 25 C 3.452579 2.663865 3.955599 4.647064 2.519367 26 H 3.307286 2.889152 3.985692 4.861212 3.073782 27 H 4.540693 3.735097 4.927510 5.586691 3.394862 28 C 3.025933 2.443472 2.937312 3.515340 1.509860 29 H 3.041468 2.947551 2.757636 3.530106 2.154880 30 H 4.035882 3.368504 3.717383 4.097582 2.167344 6 7 8 9 10 6 H 0.000000 7 C 4.516210 0.000000 8 H 5.022093 1.108427 0.000000 9 H 4.865162 1.112273 1.770533 0.000000 10 C 5.401126 1.536234 2.183303 2.178228 0.000000 11 H 6.385128 2.175279 2.616531 2.401083 1.105282 12 H 5.710196 2.173710 2.408709 3.067867 1.106959 13 C 5.111438 2.534364 3.479439 2.956177 1.535112 14 H 6.079564 3.491845 4.326355 3.898814 2.176667 15 H 5.148034 2.772237 3.833784 2.772852 2.170804 16 C 4.031229 3.042306 3.927037 3.685775 2.552247 17 H 4.606389 3.651678 4.341154 4.473070 2.938140 18 H 4.127526 3.946182 4.912345 4.403128 3.490732 19 C 3.068762 3.351885 3.464731 3.255081 4.821040 20 H 3.200986 4.147710 4.058022 4.211294 5.609682 21 H 4.090593 3.050799 2.947953 2.791830 4.582943 22 C 3.300446 4.324225 4.687314 3.936762 5.678174 23 H 4.403339 4.783293 5.048051 4.193827 6.171645 24 H 3.162379 5.233323 5.559431 4.965793 6.571262 25 C 3.247951 4.211442 4.904099 3.748245 5.276272 26 H 3.996279 3.689368 4.445016 3.012741 4.666204 27 H 3.952714 5.268009 5.976299 4.722109 6.266295 28 C 2.220384 4.133114 4.956675 4.024939 4.934394 29 H 2.986857 3.933964 4.913969 3.810185 4.424018 30 H 2.406690 5.214005 6.027299 5.126296 5.948138 11 12 13 14 15 11 H 0.000000 12 H 1.769980 0.000000 13 C 2.179780 2.173394 0.000000 14 H 2.482503 2.526337 1.105217 0.000000 15 H 2.525485 3.087052 1.107038 1.770433 0.000000 16 C 3.509519 2.795389 1.544680 2.182776 2.176500 17 H 3.885939 2.756375 2.169899 2.404158 3.064313 18 H 4.331671 3.842177 2.178351 2.586357 2.414678 19 C 5.468248 5.329873 5.257710 6.359617 5.121655 20 H 6.309782 5.959128 6.111988 7.202436 6.091248 21 H 5.049422 5.116778 5.283855 6.353948 5.143760 22 C 6.251128 6.372367 5.813247 6.901805 5.403600 23 H 6.584058 6.928059 6.431455 7.500967 5.934024 24 H 7.228218 7.188582 6.624069 7.709838 6.261163 25 C 5.834356 6.104769 5.042505 6.064339 4.443143 26 H 5.061229 5.606877 4.496843 5.482189 3.775524 27 H 6.765665 7.136514 5.912788 6.876609 5.201776 28 C 5.696484 5.632268 4.391408 5.364101 3.957834 29 H 5.127463 5.193499 3.624565 4.505651 3.074437 30 H 6.731721 6.604698 5.264109 6.160323 4.822758 16 17 18 19 20 16 C 0.000000 17 H 1.110431 0.000000 18 H 1.106000 1.768394 0.000000 19 C 5.001574 5.754271 5.514111 0.000000 20 H 5.698014 6.324641 6.237455 1.106533 0.000000 21 H 5.324834 6.063969 5.957717 1.106164 1.770080 22 C 5.571157 6.480728 5.815671 1.552461 2.197259 23 H 6.400492 7.339441 6.675215 2.181817 2.755477 24 H 6.172000 7.025744 6.332941 2.176298 2.327450 25 C 4.833171 5.858582 4.846073 2.603818 3.472289 26 H 4.624585 5.695107 4.712094 2.900701 3.939271 27 H 5.706446 6.751804 5.559763 3.536940 4.287151 28 C 3.783447 4.750072 3.627836 3.125443 3.859870 29 H 3.151405 4.193883 2.838610 3.845788 4.701344 30 H 4.494087 5.388417 4.127792 3.936450 4.499118 21 22 23 24 25 21 H 0.000000 22 C 2.205978 0.000000 23 H 2.353223 1.104549 0.000000 24 H 3.021256 1.105876 1.771651 0.000000 25 C 3.188191 1.546437 2.172237 2.171625 0.000000 26 H 3.127796 2.167620 2.450554 3.072610 1.107181 27 H 4.105861 2.170904 2.495905 2.456228 1.104569 28 C 3.920099 2.622698 3.551464 2.929382 1.555459 29 H 4.454316 3.472683 4.275187 3.955886 2.181064 30 H 4.833778 3.212078 4.122418 3.172756 2.199640 26 27 28 29 30 26 H 0.000000 27 H 1.772334 0.000000 28 C 2.172842 2.182558 0.000000 29 H 2.294395 2.734989 1.108055 0.000000 30 H 3.004951 2.339039 1.103607 1.765951 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): 1.7158578 0.6779150 0.6023657 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 417.0056462520 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000239 0.000053 0.000132 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) = 0.736923734282E-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=2.49D-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=9.25D-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 0.002083887 0.011094683 0.001433504 2 6 -0.001363579 0.006451680 -0.003580142 3 6 0.024253592 -0.009371129 0.000071947 4 1 -0.002264782 0.002957637 0.001248176 5 6 -0.040496689 -0.006256445 -0.003634671 6 1 -0.005162733 -0.001391863 0.000288445 7 6 -0.002513568 0.004611777 0.002637430 8 1 -0.000523717 0.000589519 -0.000110641 9 1 -0.000207781 0.000276028 0.000139929 10 6 -0.000063368 -0.001230154 0.001704698 11 1 -0.000109673 -0.000251092 0.000068383 12 1 -0.000121688 -0.000206354 0.000080659 13 6 0.005106099 -0.001501239 0.002448911 14 1 0.000408624 -0.000438987 0.000571557 15 1 0.000117112 0.000119080 -0.000040084 16 6 0.013924465 -0.003805664 -0.001650307 17 1 0.001533978 0.000097010 0.000271865 18 1 0.000427192 -0.000278808 -0.000334364 19 6 0.001803271 -0.000496026 -0.003431517 20 1 -0.000088131 -0.000165067 -0.000091666 21 1 0.000505559 0.000113578 -0.000282344 22 6 0.001590369 -0.001529158 0.000143345 23 1 0.000320311 -0.000238182 -0.000002946 24 1 0.000038667 -0.000211079 0.000084172 25 6 -0.000477747 0.000212883 0.001263701 26 1 -0.000025685 0.000105178 0.000126708 27 1 -0.000143541 -0.000019584 -0.000033073 28 6 0.000116646 0.001006730 0.000485714 29 1 0.000776045 -0.000792111 -0.000811145 30 1 0.000556865 0.000547158 0.000933755 ------------------------------------------------------------------- Cartesian Forces: Max 0.040496689 RMS 0.005690577 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 = 0.000001143 at pt 19 Maximum DWI gradient std dev = 0.002335639 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 1.75395 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489441 0.520724 0.564963 2 6 0 0.843860 0.437787 0.784139 3 6 0 -0.974918 -0.801909 0.968105 4 1 0 -0.973523 -1.067123 2.026778 5 6 0 1.016398 -1.030660 0.852748 6 1 0 1.480518 -1.485019 1.718939 7 6 0 -1.265661 1.552511 -0.162817 8 1 0 -1.259939 2.506282 0.401923 9 1 0 -0.746281 1.767426 -1.122925 10 6 0 -2.709313 1.110771 -0.445836 11 1 0 -3.143723 1.740796 -1.243413 12 1 0 -3.331352 1.277444 0.454516 13 6 0 -2.769025 -0.369659 -0.847273 14 1 0 -3.806287 -0.648224 -1.108291 15 1 0 -2.165266 -0.527689 -1.761608 16 6 0 -2.245074 -1.295531 0.273512 17 1 0 -3.039338 -1.399215 1.042453 18 1 0 -2.084306 -2.310545 -0.134233 19 6 0 1.998469 1.327262 0.572026 20 1 0 2.525648 1.549830 1.519284 21 1 0 1.676888 2.302658 0.160736 22 6 0 2.945853 0.592525 -0.412921 23 1 0 3.427930 1.333291 -1.075562 24 1 0 3.757170 0.112298 0.165139 25 6 0 2.250875 -0.480482 -1.282314 26 1 0 1.561453 0.029650 -1.982690 27 1 0 3.013109 -0.983761 -1.903651 28 6 0 1.442541 -1.554190 -0.500275 29 1 0 0.545449 -1.824843 -1.092129 30 1 0 2.031221 -2.482184 -0.400013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353738 0.000000 3 C 1.465459 2.208765 0.000000 4 H 2.211898 2.666793 1.091389 0.000000 5 C 2.181092 1.480139 2.007729 2.310727 0.000000 6 H 3.038980 2.230777 2.656983 2.508329 1.082653 7 C 1.482149 2.566985 2.628081 3.426682 3.593318 8 H 2.136046 2.975018 3.368372 3.935913 4.230238 9 H 2.114048 2.816626 3.320566 4.243457 3.852220 10 C 2.509523 3.819788 2.943756 3.724246 4.489206 11 H 3.435698 4.659359 4.007478 4.825798 5.420468 12 H 2.943006 4.271542 3.184378 3.678092 4.938508 13 C 2.825543 4.045542 2.588678 3.459834 4.201954 14 H 3.894572 5.136592 3.514497 4.246020 5.220175 15 H 3.052948 4.058055 2.990561 4.007881 4.148593 16 C 2.542828 3.578637 1.529515 2.177832 3.323082 17 H 3.227404 4.303548 2.150379 2.312309 4.076863 18 H 3.323937 4.119574 2.172987 2.729452 3.496657 19 C 2.615386 1.472847 3.678488 4.084374 2.569642 20 H 3.325741 2.146041 4.253051 4.398885 3.062848 21 H 2.834020 2.135489 4.162001 4.675704 3.467872 22 C 3.572486 2.423896 4.384532 4.905921 2.821248 23 H 4.324046 3.307239 5.302897 5.895700 3.888717 24 H 4.284901 2.996077 4.886019 5.218830 3.048112 25 C 3.453140 2.663294 3.946320 4.657357 2.526879 26 H 3.307243 2.887362 3.978927 4.868762 3.075882 27 H 4.541518 3.735058 4.917765 5.598969 3.403937 28 C 3.028622 2.444608 2.926803 3.529956 1.512068 29 H 3.052644 2.954475 2.757258 3.550914 2.152920 30 H 4.037619 3.367234 3.705663 4.113416 2.169377 6 7 8 9 10 6 H 0.000000 7 C 4.506561 0.000000 8 H 5.017482 1.108442 0.000000 9 H 4.859344 1.112542 1.770569 0.000000 10 C 5.383220 1.536023 2.183308 2.177875 0.000000 11 H 6.369068 2.174916 2.615673 2.400616 1.105339 12 H 5.690699 2.173440 2.409058 3.067734 1.106954 13 C 5.088034 2.534427 3.479779 2.955436 1.535053 14 H 6.053409 3.491696 4.326147 3.898617 2.176296 15 H 5.130539 2.773563 3.834771 2.772902 2.170666 16 C 4.000650 3.043185 3.929473 3.684849 2.554068 17 H 4.571005 3.648464 4.339290 4.469293 2.936656 18 H 4.101672 3.948949 4.916184 4.404278 3.491866 19 C 3.081008 3.353397 3.469329 3.255803 4.821423 20 H 3.215971 4.147710 4.061277 4.211192 5.608858 21 H 4.100373 3.053850 2.953741 2.793923 4.585551 22 C 3.317864 4.326774 4.692028 3.939080 5.678958 23 H 4.420918 4.786538 5.053215 4.196993 6.173477 24 H 3.185728 5.235513 5.564046 4.967859 6.571578 25 C 3.257309 4.213354 4.907467 3.749859 5.275912 26 H 4.000354 3.691018 4.447510 3.014083 4.665853 27 H 3.965256 5.269824 5.979550 4.723513 6.265652 28 C 2.220616 4.135193 4.960322 4.026384 4.933849 29 H 2.981935 3.943382 4.924456 3.817579 4.430462 30 H 2.405736 5.215788 6.029894 5.127992 5.948452 11 12 13 14 15 11 H 0.000000 12 H 1.769989 0.000000 13 C 2.179758 2.173433 0.000000 14 H 2.482875 2.525099 1.105279 0.000000 15 H 2.524268 3.086983 1.107026 1.770396 0.000000 16 C 3.511113 2.798742 1.545290 2.183065 2.176617 17 H 3.885325 2.755983 2.168898 2.403726 3.063709 18 H 4.331975 3.843880 2.178142 2.584050 2.415259 19 C 5.468909 5.331348 5.255753 6.357767 5.120876 20 H 6.309575 5.959226 6.108895 7.199236 6.089747 21 H 5.052288 5.120531 5.284269 6.354789 5.144747 22 C 6.252294 6.373763 5.811565 6.900318 5.403459 23 H 6.586415 6.930522 6.430738 7.500758 5.934454 24 H 7.228994 7.189467 6.621818 7.707522 6.260765 25 C 5.834148 6.104763 5.039934 6.061982 4.442325 26 H 5.060953 5.606826 4.494625 5.480577 3.774644 27 H 6.765036 7.136258 5.909833 6.873816 5.200360 28 C 5.695877 5.632036 4.388714 5.361031 3.957391 29 H 5.132900 5.200565 3.628120 4.508026 3.078764 30 H 6.732380 6.604711 5.263569 6.159672 4.825401 16 17 18 19 20 16 C 0.000000 17 H 1.110349 0.000000 18 H 1.105602 1.768388 0.000000 19 C 4.997580 5.747562 5.513755 0.000000 20 H 5.692786 6.316115 6.236048 1.106686 0.000000 21 H 5.323670 6.060039 5.959466 1.106332 1.769971 22 C 5.566117 6.473611 5.814463 1.551611 2.196912 23 H 6.396379 7.333356 6.674458 2.181270 2.755762 24 H 6.166089 7.017611 6.331085 2.175943 2.327414 25 C 4.826847 5.851065 4.843657 2.601965 3.470824 26 H 4.619112 5.688622 4.710081 2.898509 3.937568 27 H 5.699625 6.744200 5.556513 3.535435 4.286396 28 C 3.776792 4.742495 3.625564 3.124363 3.858326 29 H 3.151533 4.193840 2.840613 3.849213 4.704156 30 H 4.488705 5.381830 4.127670 3.931642 4.492805 21 22 23 24 25 21 H 0.000000 22 C 2.205427 0.000000 23 H 2.352499 1.104638 0.000000 24 H 3.020806 1.105896 1.771598 0.000000 25 C 3.187119 1.546021 2.172091 2.171505 0.000000 26 H 3.126366 2.167387 2.450734 3.072649 1.107277 27 H 4.104599 2.170594 2.495303 2.456596 1.104695 28 C 3.920093 2.622205 3.551093 2.928730 1.554939 29 H 4.459382 3.473748 4.275837 3.955804 2.179898 30 H 4.830600 3.207889 4.118860 3.166959 2.198525 26 27 28 29 30 26 H 0.000000 27 H 1.772160 0.000000 28 C 2.172612 2.182095 0.000000 29 H 2.294452 2.730446 1.108296 0.000000 30 H 3.005804 2.338868 1.103526 1.765967 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): 1.7145769 0.6791276 0.6029947 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 417.0768918643 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.706426452867E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=2.35D-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=5.02D-07 Max=8.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.14D-08 Max=1.21D-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 0.001754315 0.011454860 0.001455828 2 6 -0.001218185 0.006361884 -0.003569409 3 6 0.025311362 -0.009170198 -0.000291863 4 1 -0.002126880 0.002887777 0.001075372 5 6 -0.042446754 -0.006166715 -0.004010512 6 1 -0.005211598 -0.001372272 0.000203655 7 6 -0.002739331 0.004961322 0.002726402 8 1 -0.000559271 0.000617187 -0.000102762 9 1 -0.000228039 0.000313814 0.000148110 10 6 -0.000119224 -0.001329406 0.001827603 11 1 -0.000128561 -0.000276999 0.000072751 12 1 -0.000133115 -0.000225534 0.000087906 13 6 0.005534196 -0.001654920 0.002647589 14 1 0.000446025 -0.000479298 0.000614404 15 1 0.000132233 0.000125848 -0.000039006 16 6 0.014869010 -0.003948131 -0.001699960 17 1 0.001636673 0.000075736 0.000285762 18 1 0.000515045 -0.000285415 -0.000340829 19 6 0.001956461 -0.000580473 -0.003427582 20 1 -0.000067587 -0.000159375 -0.000099403 21 1 0.000513611 0.000101097 -0.000291998 22 6 0.001726797 -0.001662712 0.000150626 23 1 0.000338805 -0.000256642 -0.000004370 24 1 0.000044658 -0.000227952 0.000088296 25 6 -0.000622873 0.000168949 0.001475680 26 1 -0.000034975 0.000107469 0.000146383 27 1 -0.000169878 -0.000041383 -0.000017646 28 6 -0.000378155 0.000935191 0.000699632 29 1 0.000831624 -0.000873685 -0.000872721 30 1 0.000573615 0.000599974 0.001062063 ------------------------------------------------------------------- Cartesian Forces: Max 0.042446754 RMS 0.005939655 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 = 0.000001096 at pt 19 Maximum DWI gradient std dev = 0.001999685 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 1.92934 # 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 -0.488738 0.525736 0.565592 2 6 0 0.843349 0.440512 0.782604 3 6 0 -0.963829 -0.805797 0.967864 4 1 0 -0.984038 -1.052667 2.032290 5 6 0 0.997756 -1.033292 0.850938 6 1 0 1.453771 -1.492010 1.719816 7 6 0 -1.266889 1.554721 -0.161626 8 1 0 -1.262896 2.509514 0.401425 9 1 0 -0.747502 1.769136 -1.122144 10 6 0 -2.709378 1.110176 -0.445023 11 1 0 -3.144437 1.739308 -1.243029 12 1 0 -3.332064 1.276236 0.454987 13 6 0 -2.766550 -0.370405 -0.846091 14 1 0 -3.803909 -0.650788 -1.105037 15 1 0 -2.164543 -0.527028 -1.761808 16 6 0 -2.238476 -1.297258 0.272766 17 1 0 -3.030703 -1.398897 1.043957 18 1 0 -2.081423 -2.312026 -0.136000 19 6 0 1.999343 1.326991 0.570556 20 1 0 2.525356 1.549028 1.518758 21 1 0 1.679534 2.303139 0.159219 22 6 0 2.946625 0.591778 -0.412853 23 1 0 3.429712 1.331926 -1.075588 24 1 0 3.757415 0.111084 0.165600 25 6 0 2.250571 -0.480422 -1.281631 26 1 0 1.561247 0.030206 -1.981887 27 1 0 3.012164 -0.984037 -1.903697 28 6 0 1.442266 -1.553801 -0.499930 29 1 0 0.549802 -1.829547 -1.096777 30 1 0 2.034214 -2.479011 -0.394235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352337 0.000000 3 C 1.469868 2.203066 0.000000 4 H 2.210855 2.670326 1.092866 0.000000 5 C 2.172937 1.483445 1.978192 2.307266 0.000000 6 H 3.029336 2.232851 2.623188 2.496714 1.083200 7 C 1.480937 2.566347 2.634319 3.419319 3.584929 8 H 2.135802 2.976968 3.376623 3.927673 4.226593 9 H 2.112216 2.814981 3.323434 4.238983 3.846113 10 C 2.508815 3.818034 2.951973 3.713727 4.474015 11 H 3.434618 4.657520 4.015054 4.815616 5.406456 12 H 2.942785 4.270813 3.194752 3.664000 4.923214 13 C 2.825658 4.042475 2.594186 3.453680 4.182024 14 H 3.894299 5.133335 3.519517 4.237451 5.198859 15 H 3.055065 4.056794 2.995085 4.008124 4.133144 16 C 2.543744 3.574552 1.532782 2.174710 3.298054 17 H 3.224071 4.296512 2.151634 2.299025 4.049618 18 H 3.328929 4.120023 2.176294 2.737100 3.477147 19 C 2.613921 1.472118 3.672469 4.086563 2.579288 20 H 3.322712 2.144733 4.245361 4.398679 3.073747 21 H 2.832967 2.134758 4.160139 4.675943 3.474919 22 C 3.572595 2.423998 4.376214 4.912539 2.834803 23 H 4.324080 3.307079 5.296108 5.901388 3.901304 24 H 4.285061 2.996831 4.875904 5.226875 3.065126 25 C 3.453752 2.662604 3.936809 4.666073 2.534376 26 H 3.307210 2.885505 3.971894 4.874906 3.077897 27 H 4.542370 3.734878 4.907765 5.609487 3.412958 28 C 3.031268 2.445583 2.916029 3.542630 1.514385 29 H 3.064211 2.961656 2.757152 3.570331 2.151343 30 H 4.039191 3.365520 3.693673 4.127024 2.171360 6 7 8 9 10 6 H 0.000000 7 C 4.497154 0.000000 8 H 5.013046 1.108455 0.000000 9 H 4.853599 1.112803 1.770608 0.000000 10 C 5.365605 1.535809 2.183331 2.177539 0.000000 11 H 6.353219 2.174555 2.614889 2.400166 1.105394 12 H 5.671613 2.173180 2.409419 3.067613 1.106947 13 C 5.064878 2.534479 3.480116 2.954724 1.535007 14 H 6.027491 3.491527 4.325932 3.898454 2.175916 15 H 5.113227 2.774895 3.835770 2.773003 2.170531 16 C 3.970463 3.044086 3.931898 3.683958 2.555916 17 H 4.536074 3.645317 4.337473 4.465584 2.935262 18 H 4.076037 3.951690 4.919966 4.405418 3.493034 19 C 3.092768 3.355030 3.474071 3.256668 4.821873 20 H 3.230577 4.147872 4.064704 4.211225 5.608160 21 H 4.109694 3.056874 2.959586 2.795989 4.588117 22 C 3.334526 4.329443 4.696895 3.941553 5.679801 23 H 4.437707 4.789887 5.058542 4.200290 6.175371 24 H 3.208157 5.237823 5.568806 4.970080 6.571944 25 C 3.266020 4.215299 4.910891 3.751586 5.275510 26 H 4.003911 3.692675 4.450049 3.015521 4.665461 27 H 3.976993 5.271660 5.982861 4.725027 6.264942 28 C 2.220636 4.137255 4.963957 4.027921 4.933146 29 H 2.977296 3.953244 4.935376 3.825462 4.437229 30 H 2.404225 5.217507 6.032362 5.129771 5.948656 11 12 13 14 15 11 H 0.000000 12 H 1.770000 0.000000 13 C 2.179736 2.173485 0.000000 14 H 2.483245 2.523833 1.105342 0.000000 15 H 2.523014 3.086915 1.107014 1.770363 0.000000 16 C 3.512709 2.802144 1.545884 2.183310 2.176742 17 H 3.884787 2.755729 2.167915 2.403266 3.063120 18 H 4.332299 3.845646 2.177962 2.581802 2.415859 19 C 5.469695 5.332901 5.253739 6.355860 5.120083 20 H 6.309534 5.959479 6.105817 7.196046 6.088289 21 H 5.055185 5.124268 5.284519 6.355483 5.145592 22 C 6.253563 6.375230 5.809807 6.898753 5.403280 23 H 6.588886 6.933063 6.429950 7.500486 5.934837 24 H 7.229862 7.190412 6.619476 7.705101 6.260325 25 C 5.833935 6.104712 5.037192 6.059450 4.441393 26 H 5.060672 5.606732 4.492255 5.478825 3.773653 27 H 6.764379 7.135927 5.906658 6.870791 5.198777 28 C 5.695138 5.631625 4.385702 5.357605 3.956724 29 H 5.138629 5.207949 3.631821 4.510469 3.083259 30 H 6.732985 6.604544 5.262862 6.158840 4.828048 16 17 18 19 20 16 C 0.000000 17 H 1.110266 0.000000 18 H 1.105219 1.768398 0.000000 19 C 4.993443 5.740727 5.513104 0.000000 20 H 5.687524 6.307574 6.234450 1.106832 0.000000 21 H 5.322269 6.055920 5.960847 1.106499 1.769871 22 C 5.560917 6.466339 5.812916 1.550798 2.196569 23 H 6.392106 7.327130 6.673367 2.180773 2.756016 24 H 6.160002 7.009287 6.328859 2.175599 2.327378 25 C 4.820261 5.843271 4.840808 2.600087 3.469345 26 H 4.613406 5.681908 4.707696 2.896298 3.935841 27 H 5.692480 6.736247 5.552742 3.533919 4.285627 28 C 3.769713 4.734452 3.622670 3.123337 3.856907 29 H 3.151741 4.193831 2.842398 3.852908 4.707293 30 H 4.483002 5.374796 4.127110 3.926537 4.486186 21 22 23 24 25 21 H 0.000000 22 C 2.204890 0.000000 23 H 2.351834 1.104722 0.000000 24 H 3.020386 1.105918 1.771551 0.000000 25 C 3.185960 1.545600 2.171965 2.171390 0.000000 26 H 3.124828 2.167141 2.450921 3.072685 1.107369 27 H 4.103297 2.170277 2.494754 2.456966 1.104816 28 C 3.920045 2.621867 3.550879 2.928256 1.554527 29 H 4.464629 3.474957 4.276593 3.955809 2.178744 30 H 4.827118 3.203528 4.115204 3.160923 2.197417 26 27 28 29 30 26 H 0.000000 27 H 1.771994 0.000000 28 C 2.172425 2.181691 0.000000 29 H 2.294586 2.725663 1.108492 0.000000 30 H 3.006743 2.338763 1.103444 1.766026 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): 1.7134066 0.6803699 0.6036354 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 417.1552400471 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.675017249799E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=4.81D-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=1.62D-09 Max=9.76D-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 0.001430600 0.011704546 0.001458850 2 6 -0.001096619 0.006200212 -0.003519667 3 6 0.025952074 -0.008791051 -0.000702526 4 1 -0.001939978 0.002758784 0.000891530 5 6 -0.043799025 -0.005998360 -0.004362129 6 1 -0.005172572 -0.001332361 0.000113420 7 6 -0.002951626 0.005278340 0.002783708 8 1 -0.000591479 0.000638115 -0.000091157 9 1 -0.000248558 0.000353239 0.000154886 10 6 -0.000182177 -0.001426761 0.001940379 11 1 -0.000148636 -0.000302616 0.000076987 12 1 -0.000143782 -0.000244552 0.000095164 13 6 0.005931057 -0.001805901 0.002825038 14 1 0.000481680 -0.000517804 0.000651853 15 1 0.000148206 0.000131529 -0.000037036 16 6 0.015686547 -0.004042585 -0.001739367 17 1 0.001723362 0.000045754 0.000294633 18 1 0.000608766 -0.000288332 -0.000344563 19 6 0.002092720 -0.000675878 -0.003369134 20 1 -0.000045576 -0.000153032 -0.000105241 21 1 0.000516286 0.000085645 -0.000298017 22 6 0.001849266 -0.001796646 0.000164946 23 1 0.000353945 -0.000274493 -0.000005565 24 1 0.000050635 -0.000244285 0.000091553 25 6 -0.000788691 0.000110013 0.001689790 26 1 -0.000045051 0.000109015 0.000166192 27 1 -0.000197834 -0.000066192 0.000000237 28 6 -0.000931989 0.000847417 0.000912394 29 1 0.000878841 -0.000950879 -0.000924080 30 1 0.000579608 0.000649117 0.001186920 ------------------------------------------------------------------- Cartesian Forces: Max 0.043799025 RMS 0.006110631 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 = 0.001719347 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.10474 # 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 -0.488185 0.530751 0.566208 2 6 0 0.842895 0.443110 0.781122 3 6 0 -0.952735 -0.809428 0.967450 4 1 0 -0.993352 -1.039200 2.036718 5 6 0 0.978969 -1.035795 0.849015 6 1 0 1.427851 -1.498634 1.720202 7 6 0 -1.268185 1.557023 -0.160436 8 1 0 -1.265960 2.512785 0.401002 9 1 0 -0.748809 1.771023 -1.121345 10 6 0 -2.709470 1.109550 -0.444177 11 1 0 -3.145242 1.737715 -1.242630 12 1 0 -3.332816 1.274952 0.455487 13 6 0 -2.763953 -0.371203 -0.844858 14 1 0 -3.801394 -0.653500 -1.101661 15 1 0 -2.163748 -0.526352 -1.761992 16 6 0 -2.231667 -1.298988 0.272016 17 1 0 -3.021813 -1.398759 1.045467 18 1 0 -2.078103 -2.313488 -0.137751 19 6 0 2.000258 1.326681 0.569145 20 1 0 2.525180 1.548270 1.518216 21 1 0 1.682140 2.303528 0.157705 22 6 0 2.947433 0.590987 -0.412778 23 1 0 3.431533 1.330495 -1.075620 24 1 0 3.757685 0.109810 0.166069 25 6 0 2.250198 -0.480391 -1.280869 26 1 0 1.560992 0.030759 -1.980997 27 1 0 3.011091 -0.984439 -1.903647 28 6 0 1.441751 -1.553458 -0.499502 29 1 0 0.554296 -1.834551 -1.101583 30 1 0 2.037164 -2.475657 -0.387937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351164 0.000000 3 C 1.474069 2.197238 0.000000 4 H 2.209601 2.673119 1.094431 0.000000 5 C 2.164853 1.486703 1.948525 2.302325 0.000000 6 H 3.020149 2.234818 2.590141 2.484650 1.083827 7 C 1.479746 2.565929 2.640403 3.412242 3.576507 8 H 2.135576 2.979147 3.384681 3.920009 4.222895 9 H 2.110458 2.813584 3.326165 4.234443 3.840021 10 C 2.507986 3.816385 2.959947 3.703650 4.458636 11 H 3.433455 4.655837 4.022372 4.805831 5.392259 12 H 2.942452 4.270195 3.204923 3.650847 4.907740 13 C 2.825553 4.039341 2.599426 3.447423 4.161774 14 H 3.893789 5.129995 3.524258 4.228864 5.177177 15 H 3.057040 4.055513 2.999423 4.007872 4.117471 16 C 2.544449 3.570297 1.535892 2.171424 3.272672 17 H 3.220554 4.289327 2.152785 2.286158 4.022014 18 H 3.333630 4.120120 2.179477 2.743868 3.457152 19 C 2.612635 1.471435 3.666302 4.088136 2.588947 20 H 3.319945 2.143541 4.237685 4.398171 3.084800 21 H 2.831947 2.134042 4.157973 4.675764 3.481872 22 C 3.572886 2.424117 4.367779 4.918061 2.848401 23 H 4.324278 3.306961 5.289159 5.906073 3.913900 24 H 4.285408 2.997563 4.865723 5.233727 3.082221 25 C 3.454394 2.661796 3.927083 4.673249 2.541830 26 H 3.307170 2.883574 3.964603 4.879705 3.079815 27 H 4.543228 3.734562 4.897524 5.618277 3.421886 28 C 3.033862 2.446407 2.905011 3.553392 1.516786 29 H 3.076190 2.969109 2.757339 3.588415 2.150161 30 H 4.040578 3.363358 3.681425 4.138404 2.173253 6 7 8 9 10 6 H 0.000000 7 C 4.488034 0.000000 8 H 5.008831 1.108466 0.000000 9 H 4.847978 1.113055 1.770649 0.000000 10 C 5.348326 1.535593 2.183373 2.177222 0.000000 11 H 6.337627 2.174198 2.614185 2.399732 1.105448 12 H 5.652985 2.172931 2.409791 3.067504 1.106939 13 C 5.042009 2.534525 3.480451 2.954046 1.534974 14 H 6.001847 3.491342 4.325711 3.898330 2.175529 15 H 5.096135 2.776232 3.836785 2.773159 2.170397 16 C 3.940707 3.045014 3.934315 3.683108 2.557789 17 H 4.501639 3.642261 4.335727 4.461965 2.933975 18 H 4.050641 3.954408 4.923691 4.406552 3.494240 19 C 3.104027 3.356793 3.478978 3.257693 4.822396 20 H 3.244773 4.148200 4.068317 4.211402 5.607586 21 H 4.118554 3.059885 2.965514 2.798042 4.590651 22 C 3.350410 4.332244 4.701939 3.944205 5.680708 23 H 4.453687 4.793351 5.064055 4.203737 6.177334 24 H 3.229636 5.240267 5.573733 4.972479 6.572365 25 C 3.274065 4.217279 4.914382 3.753445 5.275061 26 H 4.006950 3.694342 4.452643 3.017068 4.665024 27 H 3.987898 5.273520 5.986246 4.726670 6.264156 28 C 2.220424 4.139301 4.967588 4.029567 4.932272 29 H 2.972946 3.963580 4.946759 3.833880 4.444331 30 H 2.402100 5.219157 6.034700 5.131649 5.948732 11 12 13 14 15 11 H 0.000000 12 H 1.770011 0.000000 13 C 2.179711 2.173552 0.000000 14 H 2.483610 2.522539 1.105406 0.000000 15 H 2.521719 3.086848 1.107002 1.770335 0.000000 16 C 3.514305 2.805594 1.546454 2.183504 2.176872 17 H 3.884339 2.755636 2.166954 2.402772 3.062547 18 H 4.332642 3.847485 2.177811 2.579615 2.416475 19 C 5.470617 5.334536 5.251659 6.353886 5.119265 20 H 6.309663 5.959884 6.102740 7.192850 6.086860 21 H 5.058132 5.128004 5.284606 6.356033 5.146291 22 C 6.254944 6.376772 5.807963 6.897099 5.403054 23 H 6.591486 6.935690 6.429081 7.500143 5.935163 24 H 7.230831 7.191421 6.617032 7.702562 6.259832 25 C 5.833715 6.104605 5.034257 6.056719 4.440328 26 H 5.060388 5.606588 4.489715 5.476918 3.772536 27 H 6.763690 7.135511 5.903239 6.867507 5.197005 28 C 5.694257 5.631021 4.382345 5.353792 3.955813 29 H 5.144663 5.215661 3.635667 4.512972 3.087926 30 H 6.733524 6.604175 5.261961 6.157794 4.830682 16 17 18 19 20 16 C 0.000000 17 H 1.110186 0.000000 18 H 1.104854 1.768424 0.000000 19 C 4.989148 5.733768 5.512128 0.000000 20 H 5.682207 6.299016 6.232625 1.106969 0.000000 21 H 5.320626 6.051629 5.961841 1.106667 1.769780 22 C 5.555539 6.458906 5.810991 1.550020 2.196230 23 H 6.387654 7.320759 6.671903 2.180325 2.756245 24 H 6.153720 7.000766 6.326223 2.175270 2.327346 25 C 4.813383 5.835181 4.837473 2.598178 3.467846 26 H 4.607446 5.674955 4.704898 2.894062 3.934081 27 H 5.684976 6.727917 5.548391 3.532388 4.284842 28 C 3.762179 4.725914 3.619099 3.122361 3.855609 29 H 3.152013 4.193840 2.843919 3.856880 4.710755 30 H 4.476942 5.367272 4.126053 3.921115 4.479237 21 22 23 24 25 21 H 0.000000 22 C 2.204363 0.000000 23 H 2.351225 1.104801 0.000000 24 H 3.019993 1.105940 1.771508 0.000000 25 C 3.184711 1.545176 2.171863 2.171286 0.000000 26 H 3.123171 2.166883 2.451111 3.072719 1.107456 27 H 4.101952 2.169956 2.494258 2.457338 1.104932 28 C 3.919955 2.621687 3.550821 2.927968 1.554218 29 H 4.470071 3.476319 4.277463 3.955905 2.177608 30 H 4.823315 3.198985 4.111443 3.154640 2.196314 26 27 28 29 30 26 H 0.000000 27 H 1.771834 0.000000 28 C 2.172278 2.181338 0.000000 29 H 2.294818 2.720632 1.108644 0.000000 30 H 3.007774 2.338726 1.103365 1.766127 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): 1.7123459 0.6816437 0.6042881 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 417.2407817651 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.643089609886E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=8.19D-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=1.26D-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 0.001126614 0.011861686 0.001446423 2 6 -0.001003991 0.005984682 -0.003440179 3 6 0.026172577 -0.008263815 -0.001143828 4 1 -0.001720569 0.002584992 0.000708767 5 6 -0.044543290 -0.005768047 -0.004686574 6 1 -0.005056209 -0.001276777 0.000022039 7 6 -0.003149582 0.005564577 0.002814355 8 1 -0.000620828 0.000653095 -0.000076344 9 1 -0.000269259 0.000393842 0.000160448 10 6 -0.000250729 -0.001522990 0.002043453 11 1 -0.000169619 -0.000327753 0.000081231 12 1 -0.000153565 -0.000263527 0.000102475 13 6 0.006294046 -0.001952615 0.002978646 14 1 0.000515359 -0.000554114 0.000683338 15 1 0.000165009 0.000136198 -0.000034276 16 6 0.016371679 -0.004095591 -0.001773999 17 1 0.001793068 0.000007306 0.000297839 18 1 0.000706224 -0.000288027 -0.000346875 19 6 0.002210775 -0.000781129 -0.003265103 20 1 -0.000023300 -0.000146937 -0.000108963 21 1 0.000514798 0.000068012 -0.000300635 22 6 0.001955886 -0.001932154 0.000187246 23 1 0.000365705 -0.000291885 -0.000006515 24 1 0.000056490 -0.000260146 0.000093940 25 6 -0.000973873 0.000036509 0.001900857 26 1 -0.000055853 0.000109973 0.000185757 27 1 -0.000227019 -0.000093339 0.000019851 28 6 -0.001522325 0.000746693 0.001115239 29 1 0.000916740 -0.001022190 -0.000963224 30 1 0.000575042 0.000693473 0.001304613 ------------------------------------------------------------------- Cartesian Forces: Max 0.044543290 RMS 0.006204472 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 = 0.001488525 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.28013 # 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 -0.487760 0.535791 0.566814 2 6 0 0.842479 0.445595 0.779686 3 6 0 -0.941682 -0.812792 0.966852 4 1 0 -1.001470 -1.026737 2.040171 5 6 0 0.960079 -1.038178 0.846971 6 1 0 1.402799 -1.504909 1.720117 7 6 0 -1.269555 1.559431 -0.159243 8 1 0 -1.269152 2.516102 0.400663 9 1 0 -0.750214 1.773107 -1.120524 10 6 0 -2.709591 1.108886 -0.443293 11 1 0 -3.146151 1.736005 -1.242212 12 1 0 -3.333612 1.273578 0.456023 13 6 0 -2.761223 -0.372059 -0.843571 14 1 0 -3.798727 -0.656376 -1.098158 15 1 0 -2.162870 -0.525657 -1.762161 16 6 0 -2.224626 -1.300725 0.271256 17 1 0 -3.012657 -1.398835 1.046969 18 1 0 -2.074301 -2.314934 -0.139505 19 6 0 2.001214 1.326326 0.567793 20 1 0 2.525116 1.547544 1.517664 21 1 0 1.684719 2.303822 0.156193 22 6 0 2.948279 0.590141 -0.412692 23 1 0 3.433396 1.328984 -1.075655 24 1 0 3.757984 0.108461 0.166545 25 6 0 2.249744 -0.480394 -1.280022 26 1 0 1.560682 0.031314 -1.980014 27 1 0 3.009873 -0.984981 -1.903496 28 6 0 1.440985 -1.553162 -0.498993 29 1 0 0.558932 -1.839876 -1.106534 30 1 0 2.040057 -2.472112 -0.381099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350180 0.000000 3 C 1.478091 2.191300 0.000000 4 H 2.208206 2.675206 1.096066 0.000000 5 C 2.156874 1.489946 1.918819 2.295981 0.000000 6 H 3.011441 2.236702 2.557934 2.472163 1.084538 7 C 1.478580 2.565717 2.646324 3.405518 3.568095 8 H 2.135372 2.981551 3.392542 3.912972 4.219191 9 H 2.108777 2.812429 3.328764 4.229923 3.833988 10 C 2.507048 3.814818 2.967635 3.694071 4.443101 11 H 3.432219 4.654288 4.029393 4.796503 5.377909 12 H 2.942020 4.269666 3.214843 3.638663 4.892121 13 C 2.825245 4.036110 2.604343 3.441119 4.141224 14 H 3.893057 5.126541 3.528659 4.220299 5.155146 15 H 3.058887 4.054187 3.003540 4.007201 4.101592 16 C 2.544966 3.565847 1.538791 2.168004 3.246957 17 H 3.216898 4.281989 2.153788 2.273715 3.994084 18 H 3.338058 4.119834 2.182494 2.749801 3.436670 19 C 2.611501 1.470800 3.660015 4.089121 2.598611 20 H 3.317406 2.142469 4.230044 4.397357 3.095985 21 H 2.830937 2.133336 4.155530 4.675212 3.488730 22 C 3.573339 2.424264 4.359261 4.922535 2.862012 23 H 4.324619 3.306890 5.282078 5.909808 3.926480 24 H 4.285927 2.998295 4.855518 5.239422 3.099360 25 C 3.455049 2.660874 3.917159 4.678949 2.549208 26 H 3.307105 2.881560 3.957064 4.883235 3.081620 27 H 4.544075 3.734115 4.887057 5.625400 3.430678 28 C 3.036400 2.447092 2.893777 3.562311 1.519242 29 H 3.088601 2.976844 2.757838 3.605246 2.149377 30 H 4.041767 3.360748 3.668935 4.147595 2.175012 6 7 8 9 10 6 H 0.000000 7 C 4.479246 0.000000 8 H 5.004879 1.108474 0.000000 9 H 4.842530 1.113299 1.770691 0.000000 10 C 5.331419 1.535376 2.183434 2.176923 0.000000 11 H 6.322330 2.173848 2.613563 2.399313 1.105501 12 H 5.634849 2.172693 2.410171 3.067406 1.106930 13 C 5.019454 2.534566 3.480785 2.953404 1.534954 14 H 5.976500 3.491142 4.325486 3.898246 2.175135 15 H 5.079290 2.777579 3.837816 2.773376 2.170264 16 C 3.911407 3.045978 3.936731 3.682308 2.559687 17 H 4.467732 3.639326 4.334081 4.458464 2.932814 18 H 4.025489 3.957108 4.927368 4.407685 3.495487 19 C 3.114778 3.358697 3.484077 3.258892 4.822993 20 H 3.258535 4.148697 4.072134 4.211733 5.607133 21 H 4.126956 3.062899 2.971562 2.800100 4.593171 22 C 3.365504 4.335191 4.707186 3.947060 5.681684 23 H 4.468849 4.796944 5.069786 4.207357 6.179371 24 H 3.250145 5.242861 5.578857 4.975082 6.572844 25 C 3.281430 4.219300 4.917959 3.755456 5.274555 26 H 4.009474 3.696023 4.455307 3.018742 4.664537 27 H 3.997947 5.275410 5.989724 4.728461 6.263285 28 C 2.219963 4.141339 4.971231 4.031342 4.931215 29 H 2.968884 3.974419 4.958637 3.842878 4.451779 30 H 2.399310 5.220736 6.036911 5.133639 5.948662 11 12 13 14 15 11 H 0.000000 12 H 1.770022 0.000000 13 C 2.179682 2.173636 0.000000 14 H 2.483967 2.521216 1.105471 0.000000 15 H 2.520377 3.086782 1.106989 1.770314 0.000000 16 C 3.515896 2.809097 1.546996 2.183637 2.177000 17 H 3.883992 2.755726 2.166017 2.402233 3.061991 18 H 4.333005 3.849408 2.177690 2.577494 2.417099 19 C 5.471684 5.336258 5.249501 6.351835 5.118410 20 H 6.309969 5.960440 6.099646 7.189630 6.085444 21 H 5.061152 5.131759 5.284530 6.356441 5.146841 22 C 6.256452 6.378394 5.806022 6.895343 5.402769 23 H 6.594229 6.938409 6.428119 7.499718 5.935418 24 H 7.231914 7.192498 6.614475 7.699891 6.259275 25 C 5.833484 6.104436 5.031105 6.053763 4.439107 26 H 5.060099 5.606390 4.486989 5.474838 3.771275 27 H 6.762965 7.135000 5.899547 6.863933 5.195019 28 C 5.693225 5.630212 4.378617 5.349560 3.954634 29 H 5.151017 5.223704 3.639652 4.515521 3.092770 30 H 6.733982 6.603582 5.260835 6.156498 4.833282 16 17 18 19 20 16 C 0.000000 17 H 1.110112 0.000000 18 H 1.104510 1.768466 0.000000 19 C 4.984682 5.726693 5.510795 0.000000 20 H 5.676814 6.290440 6.230536 1.107098 0.000000 21 H 5.318738 6.047189 5.962430 1.106834 1.769697 22 C 5.549965 6.451310 5.808648 1.549275 2.195897 23 H 6.383006 7.314242 6.670026 2.179926 2.756455 24 H 6.147226 6.992043 6.323136 2.174957 2.327325 25 C 4.806183 5.826773 4.833599 2.596233 3.466324 26 H 4.601207 5.667750 4.701643 2.891790 3.932281 27 H 5.677078 6.719180 5.543397 3.530836 4.284041 28 C 3.754159 4.716857 3.614797 3.121432 3.854428 29 H 3.152330 4.193845 2.845125 3.861138 4.714542 30 H 4.470485 5.359218 4.124441 3.915359 4.471936 21 22 23 24 25 21 H 0.000000 22 C 2.203842 0.000000 23 H 2.350666 1.104875 0.000000 24 H 3.019627 1.105962 1.771467 0.000000 25 C 3.183367 1.544751 2.171784 2.171196 0.000000 26 H 3.121387 2.166613 2.451300 3.072752 1.107538 27 H 4.100558 2.169631 2.493818 2.457714 1.105045 28 C 3.919821 2.621665 3.550917 2.927869 1.554005 29 H 4.475725 3.477841 4.278455 3.956094 2.176497 30 H 4.819180 3.194254 4.107570 3.148102 2.195216 26 27 28 29 30 26 H 0.000000 27 H 1.771684 0.000000 28 C 2.172169 2.181025 0.000000 29 H 2.295174 2.715346 1.108751 0.000000 30 H 3.008899 2.338759 1.103293 1.766270 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): 1.7113925 0.6829506 0.6049531 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 417.3335340574 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000131 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) = 0.611021535182E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=9.03D-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=4.17D-07 Max=6.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=6.32D-08 Max=6.15D-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=8.56D-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 0.000849692 0.011938644 0.001422172 2 6 -0.000940990 0.005728509 -0.003338480 3 6 0.025969324 -0.007612203 -0.001597366 4 1 -0.001483983 0.002380389 0.000535929 5 6 -0.044668181 -0.005488159 -0.004980871 6 1 -0.004873216 -0.001209634 -0.000066867 7 6 -0.003332461 0.005821646 0.002823274 8 1 -0.000647728 0.000662839 -0.000058834 9 1 -0.000290000 0.000435258 0.000164995 10 6 -0.000323438 -0.001618679 0.002137254 11 1 -0.000191232 -0.000352196 0.000085628 12 1 -0.000162365 -0.000282579 0.000109895 13 6 0.006620423 -0.002093400 0.003105611 14 1 0.000546796 -0.000587776 0.000708254 15 1 0.000182620 0.000139948 -0.000030846 16 6 0.016917783 -0.004114078 -0.001808909 17 1 0.001844631 -0.000039480 0.000294594 18 1 0.000805393 -0.000284887 -0.000348994 19 6 0.002309850 -0.000894456 -0.003123587 20 1 -0.000001704 -0.000141797 -0.000110419 21 1 0.000510225 0.000048928 -0.000300062 22 6 0.002045002 -0.002070405 0.000217958 23 1 0.000374097 -0.000308949 -0.000007211 24 1 0.000062070 -0.000275632 0.000095470 25 6 -0.001176321 -0.000050809 0.002103353 26 1 -0.000067350 0.000110458 0.000204731 27 1 -0.000256991 -0.000122067 0.000040374 28 6 -0.002126554 0.000634862 0.001300065 29 1 0.000944254 -0.001086135 -0.000988470 30 1 0.000560356 0.000731840 0.001411359 ------------------------------------------------------------------- Cartesian Forces: Max 0.044668181 RMS 0.006221527 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 = 0.000001007 at pt 29 Maximum DWI gradient std dev = 0.001304326 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.45553 # 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 -0.487446 0.540884 0.567412 2 6 0 0.842082 0.447980 0.778287 3 6 0 -0.930726 -0.815879 0.966060 4 1 0 -1.008429 -1.015263 2.042760 5 6 0 0.941133 -1.040448 0.844795 6 1 0 1.378641 -1.510858 1.719581 7 6 0 -1.271010 1.561958 -0.158042 8 1 0 -1.272499 2.519481 0.400416 9 1 0 -0.751734 1.775418 -1.119676 10 6 0 -2.709745 1.108177 -0.442365 11 1 0 -3.147178 1.734160 -1.241767 12 1 0 -3.334456 1.272097 0.456600 13 6 0 -2.758342 -0.372978 -0.842227 14 1 0 -3.795887 -0.659436 -1.094522 15 1 0 -2.161894 -0.524940 -1.762312 16 6 0 -2.217334 -1.302477 0.270475 17 1 0 -3.003223 -1.399172 1.048447 18 1 0 -2.069968 -2.316368 -0.141284 19 6 0 2.002215 1.325920 0.566499 20 1 0 2.525158 1.546835 1.517106 21 1 0 1.687287 2.304020 0.154680 22 6 0 2.949165 0.589229 -0.412591 23 1 0 3.435308 1.327376 -1.075693 24 1 0 3.758312 0.107025 0.167031 25 6 0 2.249198 -0.480436 -1.279086 26 1 0 1.560309 0.031874 -1.978930 27 1 0 3.008493 -0.985675 -1.903239 28 6 0 1.439956 -1.552913 -0.498406 29 1 0 0.563708 -1.845543 -1.111614 30 1 0 2.042875 -2.468370 -0.373706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 1.481966 2.185280 0.000000 4 H 2.206733 2.676633 1.097759 0.000000 5 C 2.149044 1.493203 1.889178 2.288351 0.000000 6 H 3.003235 2.238521 2.526651 2.459302 1.085333 7 C 1.477446 2.565700 2.652077 3.399198 3.559744 8 H 2.135192 2.984184 3.400205 3.906590 4.215535 9 H 2.107176 2.811513 3.331240 4.225495 3.828061 10 C 2.506010 3.813309 2.974990 3.685013 4.427447 11 H 3.430920 4.652857 4.036070 4.787661 5.363440 12 H 2.941499 4.269206 3.224456 3.627441 4.876395 13 C 2.824746 4.032752 2.608877 3.434803 4.120397 14 H 3.892117 5.122943 3.532651 4.211778 5.132785 15 H 3.060616 4.052788 3.007397 4.006179 4.085528 16 C 2.545322 3.561180 1.541421 2.164472 3.220935 17 H 3.213152 4.274498 2.154591 2.261691 3.965867 18 H 3.342231 4.119134 2.185303 2.754957 3.415707 19 C 2.610497 1.470218 3.653641 4.089556 2.608264 20 H 3.315063 2.141513 4.222464 4.396237 3.107277 21 H 2.829923 2.132637 4.152842 4.674332 3.495493 22 C 3.573939 2.424447 4.350697 4.926023 2.875598 23 H 4.325085 3.306872 5.274898 5.912657 3.939007 24 H 4.286607 2.999047 4.845335 5.244017 3.116497 25 C 3.455701 2.659834 3.907060 4.683251 2.556466 26 H 3.307000 2.879452 3.949292 4.885582 3.083290 27 H 4.544897 3.733536 4.876387 5.630937 3.439284 28 C 3.038887 2.447647 2.882362 3.569480 1.521721 29 H 3.101465 2.984874 2.758672 3.620920 2.148992 30 H 4.042751 3.357691 3.656228 4.154671 2.176589 6 7 8 9 10 6 H 0.000000 7 C 4.470830 0.000000 8 H 5.001238 1.108479 0.000000 9 H 4.837303 1.113532 1.770736 0.000000 10 C 5.314909 1.535161 2.183515 2.176642 0.000000 11 H 6.307358 2.173505 2.613028 2.398908 1.105553 12 H 5.617228 2.172468 2.410558 3.067317 1.106920 13 C 4.997225 2.534610 3.481122 2.952806 1.534950 14 H 5.951457 3.490931 4.325256 3.898207 2.174734 15 H 5.062707 2.778939 3.838869 2.773659 2.170132 16 C 3.882573 3.046990 3.939158 3.681568 2.561613 17 H 4.434369 3.636547 4.332574 4.455108 2.931799 18 H 4.000571 3.959802 4.931007 4.408821 3.496780 19 C 3.125020 3.360754 3.489401 3.260287 4.823669 20 H 3.271847 4.149366 4.076179 4.212231 5.606796 21 H 4.134909 3.065937 2.977775 2.802183 4.595693 22 C 3.379803 4.338303 4.712675 3.950148 5.682734 23 H 4.483192 4.800681 5.075771 4.211175 6.181491 24 H 3.269678 5.245624 5.584216 4.977917 6.573388 25 C 3.288106 4.221371 4.921644 3.757643 5.273984 26 H 4.011485 3.697723 4.458057 3.020564 4.663992 27 H 4.007126 5.277338 5.993316 4.730424 6.262317 28 C 2.219233 4.143381 4.974906 4.033271 4.929966 29 H 2.965096 3.985794 4.971049 3.852508 4.459580 30 H 2.395806 5.222249 6.039009 5.135762 5.948428 11 12 13 14 15 11 H 0.000000 12 H 1.770035 0.000000 13 C 2.179647 2.173737 0.000000 14 H 2.484313 2.519865 1.105537 0.000000 15 H 2.518985 3.086716 1.106977 1.770301 0.000000 16 C 3.517478 2.812657 1.547502 2.183700 2.177122 17 H 3.883758 2.756026 2.165107 2.401633 3.061451 18 H 4.333385 3.851425 2.177600 2.575438 2.417725 19 C 5.472909 5.338074 5.247252 6.349694 5.117504 20 H 6.310457 5.961144 6.096515 7.186365 6.084019 21 H 5.064273 5.135555 5.284293 6.356711 5.147239 22 C 6.258099 6.380102 5.803970 6.893470 5.402411 23 H 6.597133 6.941231 6.427052 7.499197 5.935587 24 H 7.233123 7.193650 6.611790 7.697071 6.258640 25 C 5.833241 6.104193 5.027708 6.050550 4.437704 26 H 5.059804 5.606129 4.484054 5.472561 3.769849 27 H 6.762199 7.134380 5.895551 6.860033 5.192787 28 C 5.692033 5.629186 4.374490 5.344878 3.953165 29 H 5.157702 5.232080 3.643766 4.518099 3.097791 30 H 6.734348 6.602741 5.259454 6.154914 4.835828 16 17 18 19 20 16 C 0.000000 17 H 1.110050 0.000000 18 H 1.104191 1.768523 0.000000 19 C 4.980029 5.719511 5.509073 0.000000 20 H 5.671323 6.281847 6.228144 1.107216 0.000000 21 H 5.316606 6.042627 5.962595 1.107002 1.769622 22 C 5.544172 6.443547 5.805841 1.548562 2.195568 23 H 6.378139 7.307579 6.667687 2.179576 2.756654 24 H 6.140500 6.983114 6.319551 2.174662 2.327321 25 C 4.798625 5.818025 4.829123 2.594244 3.464775 26 H 4.594660 5.660277 4.697882 2.889471 3.930433 27 H 5.668745 6.710005 5.537688 3.529259 4.283221 28 C 3.745620 4.707253 3.609704 3.120550 3.853360 29 H 3.152664 4.193818 2.845956 3.865687 4.718653 30 H 4.463593 5.350590 4.122208 3.909254 4.464262 21 22 23 24 25 21 H 0.000000 22 C 2.203325 0.000000 23 H 2.350155 1.104944 0.000000 24 H 3.019285 1.105983 1.771426 0.000000 25 C 3.181921 1.544329 2.171730 2.171126 0.000000 26 H 3.119465 2.166330 2.451485 3.072785 1.107615 27 H 4.099111 2.169303 2.493433 2.458097 1.105153 28 C 3.919646 2.621802 3.551162 2.927964 1.553879 29 H 4.481607 3.479534 4.279578 3.956381 2.175417 30 H 4.814700 3.189323 4.103577 3.141302 2.194120 26 27 28 29 30 26 H 0.000000 27 H 1.771545 0.000000 28 C 2.172093 2.180739 0.000000 29 H 2.295680 2.709800 1.108814 0.000000 30 H 3.010122 2.338862 1.103233 1.766453 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): 1.7105434 0.6842922 0.6056304 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 417.4334611259 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.579181516154E-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=1.33D-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=3.83D-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=8.53D-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 0.000602605 0.011942406 0.001389201 2 6 -0.000905381 0.005441085 -0.003220669 3 6 0.025337423 -0.006853155 -0.002042941 4 1 -0.001243710 0.002157844 0.000379021 5 6 -0.044160491 -0.005167395 -0.005241474 6 1 -0.004633907 -0.001134392 -0.000150269 7 6 -0.003499479 0.006050847 0.002815170 8 1 -0.000672507 0.000667930 -0.000039022 9 1 -0.000310605 0.000477086 0.000168790 10 6 -0.000398935 -0.001714245 0.002222188 11 1 -0.000213211 -0.000375708 0.000090331 12 1 -0.000170079 -0.000301834 0.000117457 13 6 0.006907083 -0.002226490 0.003202780 14 1 0.000575692 -0.000618264 0.000725900 15 1 0.000201031 0.000142892 -0.000026876 16 6 0.017316370 -0.004105025 -0.001848727 17 1 0.001876620 -0.000094663 0.000283982 18 1 0.000904416 -0.000279213 -0.000352074 19 6 0.002389481 -0.001013567 -0.002951644 20 1 0.000018500 -0.000138154 -0.000109535 21 1 0.000503496 0.000029042 -0.000296483 22 6 0.002115075 -0.002212502 0.000257068 23 1 0.000379165 -0.000325799 -0.000007625 24 1 0.000067203 -0.000290874 0.000096185 25 6 -0.001393187 -0.000151003 0.002291318 26 1 -0.000079554 0.000110553 0.000222790 27 1 -0.000287276 -0.000151535 0.000060904 28 6 -0.002722449 0.000512397 0.001459349 29 1 0.000960421 -0.001141168 -0.000998375 30 1 0.000536190 0.000762905 0.001503280 ------------------------------------------------------------------- Cartesian Forces: Max 0.044160491 RMS 0.006161552 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 = 0.001167125 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.63092 # 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 -0.487229 0.546058 0.568005 2 6 0 0.841690 0.450279 0.776916 3 6 0 -0.919928 -0.818674 0.965068 4 1 0 -1.014291 -1.004736 2.044592 5 6 0 0.922187 -1.042614 0.842475 6 1 0 1.355387 -1.516510 1.718614 7 6 0 -1.272560 1.564628 -0.156824 8 1 0 -1.276032 2.522939 0.400272 9 1 0 -0.753389 1.777990 -1.118795 10 6 0 -2.709935 1.107412 -0.441384 11 1 0 -3.148338 1.732163 -1.241289 12 1 0 -3.335353 1.270488 0.457227 13 6 0 -2.755291 -0.373971 -0.840822 14 1 0 -3.792853 -0.662702 -1.090746 15 1 0 -2.160802 -0.524197 -1.762445 16 6 0 -2.209765 -1.304254 0.269660 17 1 0 -2.993501 -1.399823 1.049876 18 1 0 -2.065045 -2.317793 -0.143118 19 6 0 2.003265 1.325453 0.565260 20 1 0 2.525301 1.546126 1.516548 21 1 0 1.689866 2.304118 0.153164 22 6 0 2.950094 0.588237 -0.412469 23 1 0 3.437273 1.325651 -1.075734 24 1 0 3.758671 0.105484 0.167527 25 6 0 2.248545 -0.480526 -1.278055 26 1 0 1.559864 0.032445 -1.977735 27 1 0 3.006931 -0.986534 -1.902874 28 6 0 1.438656 -1.552715 -0.497745 29 1 0 0.568622 -1.851577 -1.116804 30 1 0 2.045604 -2.464423 -0.365745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348644 0.000000 3 C 1.485725 2.179206 0.000000 4 H 2.205236 2.677449 1.099498 0.000000 5 C 2.141416 1.496499 1.859721 2.279576 0.000000 6 H 2.995549 2.240299 2.496370 2.446129 1.086213 7 C 1.476350 2.565871 2.657653 3.393312 3.551510 8 H 2.135042 2.987059 3.407665 3.900871 4.211992 9 H 2.105657 2.810838 3.333599 4.221215 3.822295 10 C 2.504877 3.811839 2.981953 3.676474 4.411714 11 H 3.429562 4.651526 4.042350 4.779309 5.348890 12 H 2.940898 4.268797 3.233694 3.617140 4.860607 13 C 2.824067 4.029235 2.612960 3.428493 4.099319 14 H 3.890978 5.119168 3.536157 4.203302 5.110115 15 H 3.062236 4.051286 3.010949 4.004865 4.069298 16 C 2.545544 3.556272 1.543717 2.160846 3.194636 17 H 3.209369 4.266857 2.155141 2.250073 3.937413 18 H 3.346168 4.117984 2.187859 2.759398 3.394264 19 C 2.609602 1.469689 3.647215 4.089480 2.617884 20 H 3.312885 2.140673 4.214974 4.394819 3.118641 21 H 2.828889 2.131944 4.149944 4.673166 3.502156 22 C 3.574675 2.424673 4.342128 4.928596 2.889112 23 H 4.325663 3.306908 5.267656 5.914690 3.951438 24 H 4.287441 2.999836 4.835227 5.247582 3.133580 25 C 3.456338 2.658674 3.896814 4.686243 2.563555 26 H 3.306839 2.877232 3.941302 4.886833 3.084796 27 H 4.545684 3.732825 4.865541 5.634984 3.447643 28 C 3.041332 2.448085 2.870811 3.575012 1.524183 29 H 3.114812 2.993207 2.759866 3.635544 2.149000 30 H 4.043529 3.354188 3.643341 4.159731 2.177935 6 7 8 9 10 6 H 0.000000 7 C 4.462822 0.000000 8 H 4.997953 1.108480 0.000000 9 H 4.832344 1.113755 1.770782 0.000000 10 C 5.298812 1.534949 2.183616 2.176381 0.000000 11 H 6.292729 2.173171 2.612581 2.398518 1.105603 12 H 5.600133 2.172255 2.410951 3.067237 1.106907 13 C 4.975317 2.534661 3.481467 2.952256 1.534961 14 H 5.926708 3.490714 4.325024 3.898219 2.174325 15 H 5.046389 2.780320 3.839948 2.774015 2.169999 16 C 3.854197 3.048068 3.941614 3.680905 2.563569 17 H 4.401551 3.633968 4.331252 4.451935 2.930955 18 H 3.975859 3.962500 4.934623 4.409969 3.498125 19 C 3.134760 3.362981 3.494994 3.261896 4.824431 20 H 3.284702 4.150212 4.080486 4.212908 5.606573 21 H 4.142427 3.069024 2.984207 2.804315 4.598243 22 C 3.393312 4.341602 4.718449 3.953504 5.683864 23 H 4.496722 4.804585 5.082060 4.215224 6.183704 24 H 3.288237 5.248580 5.589856 4.981022 6.574002 25 C 3.294088 4.223505 4.925466 3.760035 5.273338 26 H 4.012987 3.699450 4.460917 3.022556 4.663380 27 H 4.015426 5.279315 5.997054 4.732587 6.261240 28 C 2.218219 4.145449 4.978646 4.035388 4.928515 29 H 2.961565 3.997746 4.984040 3.862832 4.467746 30 H 2.391546 5.223707 6.041012 5.138046 5.948015 11 12 13 14 15 11 H 0.000000 12 H 1.770050 0.000000 13 C 2.179601 2.173856 0.000000 14 H 2.484641 2.518482 1.105605 0.000000 15 H 2.517536 3.086650 1.106966 1.770297 0.000000 16 C 3.519049 2.816278 1.547964 2.183680 2.177231 17 H 3.883651 2.756566 2.164221 2.400953 3.060924 18 H 4.333780 3.853551 2.177538 2.573450 2.418342 19 C 5.474308 5.339994 5.244898 6.347448 5.116529 20 H 6.311137 5.961996 6.093325 7.183034 6.082564 21 H 5.067529 5.139423 5.283899 6.356850 5.147482 22 C 6.259903 6.381903 5.801788 6.891462 5.401963 23 H 6.600222 6.944168 6.425865 7.498566 5.935651 24 H 7.234474 7.194882 6.608959 7.694080 6.257911 25 C 5.832983 6.103865 5.024032 6.047046 4.436088 26 H 5.059502 5.605796 4.480882 5.470060 3.768230 27 H 6.761387 7.133639 5.891213 6.855763 5.190274 28 C 5.690676 5.627931 4.369934 5.339706 3.951381 29 H 5.164734 5.240791 3.647997 4.520683 3.102990 30 H 6.734608 6.601632 5.257783 6.153000 4.838295 16 17 18 19 20 16 C 0.000000 17 H 1.110005 0.000000 18 H 1.103898 1.768596 0.000000 19 C 4.975174 5.712236 5.506921 0.000000 20 H 5.665708 6.273242 6.225402 1.107324 0.000000 21 H 5.314230 6.037979 5.962315 1.107171 1.769552 22 C 5.538138 6.435616 5.802515 1.547878 2.195246 23 H 6.373031 7.300772 6.664830 2.179275 2.756851 24 H 6.133516 6.973973 6.315412 2.174388 2.327339 25 C 4.790666 5.808907 4.823970 2.592205 3.463194 26 H 4.587772 5.652517 4.693549 2.887091 3.928525 27 H 5.659927 6.700352 5.531178 3.527650 4.282381 28 C 3.736525 4.697075 3.603751 3.119714 3.852401 29 H 3.152980 4.193722 2.846335 3.870537 4.723084 30 H 4.456220 5.341341 4.119283 3.902784 4.456192 21 22 23 24 25 21 H 0.000000 22 C 2.202808 0.000000 23 H 2.349685 1.105008 0.000000 24 H 3.018965 1.106003 1.771384 0.000000 25 C 3.180370 1.543912 2.171700 2.171081 0.000000 26 H 3.117392 2.166034 2.451663 3.072822 1.107688 27 H 4.097603 2.168973 2.493101 2.458491 1.105258 28 C 3.919433 2.622097 3.551553 2.928255 1.553832 29 H 4.487740 3.481406 4.280843 3.956767 2.174379 30 H 4.809865 3.184183 4.099450 3.134230 2.193022 26 27 28 29 30 26 H 0.000000 27 H 1.771419 0.000000 28 C 2.172048 2.180467 0.000000 29 H 2.296367 2.703989 1.108833 0.000000 30 H 3.011446 2.339033 1.103187 1.766676 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): 1.7097945 0.6856702 0.6063197 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 417.5404894881 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.547933646376E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=9.90D-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=7.49D-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=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.52D-07 Max=5.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.81D-08 Max=4.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.61D-09 Max=6.43D-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 0.000385249 0.011875259 0.001349930 2 6 -0.000893279 0.005128733 -0.003091647 3 6 0.024271713 -0.005997419 -0.002458824 4 1 -0.001011101 0.001928718 0.000241772 5 6 -0.043006343 -0.004811170 -0.005463701 6 1 -0.004347851 -0.001053757 -0.000225619 7 6 -0.003649709 0.006252715 0.002794523 8 1 -0.000695375 0.000668795 -0.000017180 9 1 -0.000330846 0.000518959 0.000172134 10 6 -0.000475916 -0.001809893 0.002298581 11 1 -0.000235284 -0.000398022 0.000095522 12 1 -0.000176603 -0.000321425 0.000125212 13 6 0.007150259 -0.002349944 0.003266410 14 1 0.000601700 -0.000644948 0.000735424 15 1 0.000220237 0.000145159 -0.000022495 16 6 0.017556431 -0.004075290 -0.001897739 17 1 0.001887298 -0.000158546 0.000264943 18 1 0.001001639 -0.000271254 -0.000357202 19 6 0.002449445 -0.001135780 -0.002755305 20 1 0.000036792 -0.000136395 -0.000106296 21 1 0.000495370 0.000008993 -0.000290056 22 6 0.002164623 -0.002359505 0.000304199 23 1 0.000380974 -0.000342527 -0.000007721 24 1 0.000071656 -0.000306034 0.000096140 25 6 -0.001620851 -0.000262995 0.002458225 26 1 -0.000092503 0.000110300 0.000239646 27 1 -0.000317337 -0.000180828 0.000080429 28 6 -0.003287980 0.000378576 0.001586109 29 1 0.000964236 -0.001185696 -0.000991793 30 1 0.000503355 0.000785222 0.001576378 ------------------------------------------------------------------- Cartesian Forces: Max 0.043006343 RMS 0.006024012 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= -0.0001124316 Current lowest Hessian eigenvalue = 0.0000822256 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001017 at pt 29 Maximum DWI gradient std dev = 0.001080430 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.80632 # 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 -0.487098 0.551347 0.568599 2 6 0 0.841287 0.452505 0.775562 3 6 0 -0.909362 -0.821152 0.963873 4 1 0 -1.019134 -0.995088 2.045767 5 6 0 0.903306 -1.044680 0.839992 6 1 0 1.333031 -1.521893 1.717233 7 6 0 -1.274223 1.567465 -0.155579 8 1 0 -1.279793 2.526500 0.400245 9 1 0 -0.755202 1.780865 -1.117868 10 6 0 -2.710166 1.106581 -0.440340 11 1 0 -3.149652 1.729988 -1.240766 12 1 0 -3.336310 1.268722 0.457917 13 6 0 -2.752046 -0.375048 -0.839353 14 1 0 -3.789594 -0.666202 -1.086826 15 1 0 -2.159571 -0.523419 -1.762559 16 6 0 -2.201889 -1.306069 0.268794 17 1 0 -2.983477 -1.400860 1.051222 18 1 0 -2.059457 -2.319214 -0.145044 19 6 0 2.004370 1.324916 0.564074 20 1 0 2.525539 1.545399 1.515995 21 1 0 1.692480 2.304113 0.151643 22 6 0 2.951069 0.587147 -0.412321 23 1 0 3.439301 1.323782 -1.075776 24 1 0 3.759062 0.103812 0.168037 25 6 0 2.247767 -0.480671 -1.276923 26 1 0 1.559334 0.033031 -1.976417 27 1 0 3.005162 -0.987574 -1.902399 28 6 0 1.437072 -1.552573 -0.497016 29 1 0 0.573671 -1.858008 -1.122081 30 1 0 2.048227 -2.460267 -0.357202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348039 0.000000 3 C 1.489397 2.173116 0.000000 4 H 2.203758 2.677707 1.101272 0.000000 5 C 2.134052 1.499853 1.830594 2.269830 0.000000 6 H 2.988403 2.242054 2.467168 2.432722 1.087174 7 C 1.475296 2.566232 2.663041 3.387872 3.543458 8 H 2.134933 2.990201 3.414919 3.895802 4.208637 9 H 2.104226 2.810409 3.335851 4.217128 3.816749 10 C 2.503653 3.810387 2.988455 3.668424 4.395947 11 H 3.428147 4.650284 4.048166 4.771421 5.334304 12 H 2.940219 4.268422 3.242475 3.607688 4.844806 13 C 2.823212 4.025523 2.616509 3.422186 4.078015 14 H 3.889645 5.115179 3.539084 4.194849 5.087159 15 H 3.063754 4.049646 3.014149 4.003301 4.052924 16 C 2.545661 3.551101 1.545609 2.157140 3.168095 17 H 3.205612 4.259081 2.155376 2.238843 3.908780 18 H 3.349884 4.116340 2.190115 2.763193 3.372343 19 C 2.608801 1.469215 3.640781 4.088938 2.627444 20 H 3.310843 2.139945 4.207606 4.393113 3.130037 21 H 2.827826 2.131257 4.146876 4.671754 3.508708 22 C 3.575539 2.424949 4.333606 4.930333 2.902496 23 H 4.326341 3.307000 5.260397 5.915981 3.963717 24 H 4.288427 3.000681 4.825256 5.250201 3.150540 25 C 3.456949 2.657385 3.886458 4.688021 2.570411 26 H 3.306605 2.874880 3.933114 4.887074 3.086096 27 H 4.546426 3.731978 4.854555 5.637644 3.455686 28 C 3.043755 2.448418 2.859182 3.579033 1.526582 29 H 3.128677 3.001856 2.761460 3.649236 2.149394 30 H 4.044107 3.350239 3.630326 4.162897 2.178992 6 7 8 9 10 6 H 0.000000 7 C 4.455260 0.000000 8 H 4.995077 1.108476 0.000000 9 H 4.827705 1.113967 1.770828 0.000000 10 C 5.283128 1.534742 2.183740 2.176140 0.000000 11 H 6.278451 2.172850 2.612226 2.398142 1.105652 12 H 5.583561 2.172055 2.411347 3.067166 1.106893 13 C 4.953710 2.534732 3.481826 2.951765 1.534989 14 H 5.902224 3.490498 4.324792 3.898286 2.173906 15 H 5.030325 2.781730 3.841059 2.774455 2.169866 16 C 3.826254 3.049239 3.944126 3.680340 2.565560 17 H 4.369264 3.631649 4.330181 4.448993 2.930310 18 H 3.951300 3.965222 4.938235 4.411136 3.499528 19 C 3.144010 3.365399 3.500910 3.263750 4.825285 20 H 3.297098 4.151246 4.085096 4.213781 5.606462 21 H 4.149530 3.072192 2.990931 2.806527 4.600850 22 C 3.406038 4.345117 4.724569 3.957172 5.685084 23 H 4.509450 4.808685 5.088714 4.219544 6.186024 24 H 3.305836 5.251759 5.595838 4.984440 6.574692 25 C 3.299372 4.225718 4.929467 3.762668 5.272603 26 H 4.013982 3.701214 4.463916 3.024749 4.662689 27 H 4.022841 5.281359 6.000977 4.734986 6.260038 28 C 2.216904 4.147570 4.982496 4.037739 4.926854 29 H 2.958261 4.010325 4.997671 3.873929 4.476287 30 H 2.386489 5.225128 6.042954 5.140529 5.947405 11 12 13 14 15 11 H 0.000000 12 H 1.770066 0.000000 13 C 2.179541 2.173995 0.000000 14 H 2.484944 2.517067 1.105676 0.000000 15 H 2.516023 3.086583 1.106955 1.770305 0.000000 16 C 3.520606 2.819970 1.548375 2.183562 2.177321 17 H 3.883688 2.757385 2.163360 2.400165 3.060406 18 H 4.334187 3.855801 2.177505 2.571533 2.418938 19 C 5.475900 5.342031 5.242422 6.345081 5.115464 20 H 6.312021 5.962999 6.090048 7.179608 6.081051 21 H 5.070963 5.143400 5.283350 6.356864 5.147563 22 C 6.261886 6.383807 5.799457 6.889295 5.401402 23 H 6.603524 6.947240 6.424539 7.497805 5.935587 24 H 7.235987 7.196204 6.605957 7.690892 6.257063 25 C 5.832706 6.103439 5.020036 6.043202 4.434219 26 H 5.059189 5.605376 4.477436 5.467296 3.766381 27 H 6.760521 7.132758 5.886484 6.851070 5.187433 28 C 5.689148 5.626435 4.364913 5.334001 3.949252 29 H 5.172131 5.249837 3.652328 4.523243 3.108368 30 H 6.734751 6.600229 5.255781 6.150706 4.840658 16 17 18 19 20 16 C 0.000000 17 H 1.109981 0.000000 18 H 1.103636 1.768683 0.000000 19 C 4.970100 5.704892 5.504292 0.000000 20 H 5.659944 6.264641 6.222257 1.107422 0.000000 21 H 5.311615 6.033295 5.961561 1.107340 1.769489 22 C 5.531832 6.427517 5.798599 1.547220 2.194932 23 H 6.367654 7.293824 6.661383 2.179021 2.757055 24 H 6.126244 6.964617 6.310645 2.174140 2.327390 25 C 4.782256 5.799390 4.818047 2.590107 3.461576 26 H 4.580498 5.644446 4.688564 2.884635 3.926545 27 H 5.650567 6.690178 5.523760 3.526001 4.281520 28 C 3.726830 4.686289 3.596850 3.118924 3.851546 29 H 3.153237 4.193511 2.846168 3.875698 4.727835 30 H 4.448318 5.331421 4.115577 3.895932 4.447703 21 22 23 24 25 21 H 0.000000 22 C 2.202288 0.000000 23 H 2.349252 1.105067 0.000000 24 H 3.018668 1.106020 1.771340 0.000000 25 C 3.178705 1.543504 2.171696 2.171069 0.000000 26 H 3.115153 2.165726 2.451830 3.072865 1.107755 27 H 4.096026 2.168642 2.492820 2.458901 1.105359 28 C 3.919186 2.622550 3.552085 2.928745 1.553853 29 H 4.494148 3.483471 4.282263 3.957255 2.173393 30 H 4.804664 3.178820 4.095176 3.126873 2.191918 26 27 28 29 30 26 H 0.000000 27 H 1.771308 0.000000 28 C 2.172030 2.180191 0.000000 29 H 2.297270 2.697907 1.108810 0.000000 30 H 3.012874 2.339269 1.103162 1.766939 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): 1.7091411 0.6870869 0.6070206 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 417.6545102189 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.517640199345E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=4.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 48 RMS=4.38D-08 Max=4.08D-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 0.000195834 0.011735592 0.001305913 2 6 -0.000899750 0.004795722 -0.002955481 3 6 0.022770032 -0.005050843 -0.002822001 4 1 -0.000795336 0.001702697 0.000126230 5 6 -0.041194498 -0.004421880 -0.005640891 6 1 -0.004023642 -0.000969671 -0.000290716 7 6 -0.003781910 0.006426787 0.002765662 8 1 -0.000716411 0.000665636 0.000006556 9 1 -0.000350466 0.000560512 0.000175377 10 6 -0.000553096 -0.001905627 0.002366668 11 1 -0.000257182 -0.000418799 0.000101397 12 1 -0.000181828 -0.000341487 0.000133216 13 6 0.007345170 -0.002461553 0.003291929 14 1 0.000624374 -0.000667074 0.000735753 15 1 0.000240258 0.000146893 -0.000017853 16 6 0.017623901 -0.004031601 -0.001959983 17 1 0.001874623 -0.000231680 0.000236266 18 1 0.001095560 -0.000261159 -0.000365414 19 6 0.002489511 -0.001257983 -0.002539669 20 1 0.000052808 -0.000136808 -0.000100751 21 1 0.000486496 -0.000010693 -0.000280888 22 6 0.002192056 -0.002512410 0.000358657 23 1 0.000379612 -0.000359194 -0.000007439 24 1 0.000075137 -0.000321309 0.000095410 25 6 -0.001854780 -0.000385655 0.002596839 26 1 -0.000106262 0.000109704 0.000255020 27 1 -0.000346583 -0.000208907 0.000097815 28 6 -0.003801122 0.000231642 0.001673722 29 1 0.000954655 -0.001217999 -0.000967833 30 1 0.000462841 0.000797147 0.001626486 ------------------------------------------------------------------- Cartesian Forces: Max 0.041194498 RMS 0.005808695 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 = 0.000001035 at pt 29 Maximum DWI gradient std dev = 0.001050045 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 2.98171 # 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 -0.487044 0.556792 0.569198 2 6 0 0.840861 0.454670 0.774211 3 6 0 -0.899119 -0.823278 0.962472 4 1 0 -1.023053 -0.986231 2.046378 5 6 0 0.884570 -1.046648 0.837328 6 1 0 1.311560 -1.527040 1.715454 7 6 0 -1.276019 1.570506 -0.154292 8 1 0 -1.283837 2.530194 0.400355 9 1 0 -0.757205 1.784101 -1.116881 10 6 0 -2.710443 1.105667 -0.439219 11 1 0 -3.151147 1.727604 -1.240185 12 1 0 -3.337335 1.266763 0.458684 13 6 0 -2.748575 -0.376223 -0.837816 14 1 0 -3.786073 -0.669969 -1.082754 15 1 0 -2.158169 -0.522597 -1.762652 16 6 0 -2.193669 -1.307945 0.267857 17 1 0 -2.973142 -1.402381 1.052438 18 1 0 -2.053104 -2.320638 -0.147113 19 6 0 2.005540 1.324299 0.562940 20 1 0 2.525871 1.544630 1.515456 21 1 0 1.695163 2.304001 0.150111 22 6 0 2.952096 0.585935 -0.412138 23 1 0 3.441405 1.321736 -1.075816 24 1 0 3.759487 0.101979 0.168565 25 6 0 2.246845 -0.480882 -1.275683 26 1 0 1.558700 0.033639 -1.974958 27 1 0 3.003154 -0.988812 -1.901814 28 6 0 1.435192 -1.552497 -0.496222 29 1 0 0.578847 -1.864875 -1.127420 30 1 0 2.050731 -2.455897 -0.348066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347513 0.000000 3 C 1.493005 2.167054 0.000000 4 H 2.202336 2.677457 1.103070 0.000000 5 C 2.127025 1.503279 1.801971 2.259309 0.000000 6 H 2.981817 2.243807 2.439131 2.419174 1.088210 7 C 1.474292 2.566786 2.668225 3.382875 3.535668 8 H 2.134878 2.993645 3.421953 3.891355 4.205559 9 H 2.102888 2.810237 3.338005 4.213267 3.811495 10 C 2.502333 3.808933 2.994406 3.660808 4.380200 11 H 3.426677 4.649117 4.053435 4.763946 5.319732 12 H 2.939461 4.268065 3.250689 3.598980 4.829050 13 C 2.822185 4.021575 2.619425 3.415862 4.056516 14 H 3.888120 5.110935 3.541322 4.186379 5.063942 15 H 3.065170 4.047828 3.016939 4.001519 4.036433 16 C 2.545706 3.545642 1.547014 2.153364 3.141358 17 H 3.201962 4.251196 2.155232 2.227991 3.880047 18 H 3.353394 4.114147 2.192019 2.766415 3.349941 19 C 2.608080 1.468798 3.634386 4.087972 2.636902 20 H 3.308910 2.139326 4.200397 4.391127 3.141409 21 H 2.826730 2.130577 4.143682 4.670134 3.515135 22 C 3.576529 2.425277 4.325193 4.931310 2.915674 23 H 4.327115 3.307149 5.253176 5.916603 3.975772 24 H 4.289568 3.001596 4.815496 5.251959 3.167292 25 C 3.457528 2.655958 3.876037 4.688678 2.576955 26 H 3.306280 2.872367 3.924752 4.886381 3.087138 27 H 4.547117 3.730987 4.843477 5.639022 3.463328 28 C 3.046180 2.448663 2.847553 3.581681 1.528863 29 H 3.143105 3.010837 2.763504 3.662116 2.150162 30 H 4.044499 3.345847 3.617260 4.164304 2.179696 6 7 8 9 10 6 H 0.000000 7 C 4.448180 0.000000 8 H 4.992666 1.108465 0.000000 9 H 4.823439 1.114167 1.770875 0.000000 10 C 5.267852 1.534545 2.183887 2.175922 0.000000 11 H 6.264524 2.172544 2.611967 2.397781 1.105700 12 H 5.567498 2.171871 2.411745 3.067102 1.106876 13 C 4.932369 2.534833 3.482209 2.951344 1.535035 14 H 5.877959 3.490292 4.324562 3.898418 2.173477 15 H 5.014493 2.783180 3.842212 2.774992 2.169730 16 C 3.798706 3.050536 3.946728 3.679902 2.567593 17 H 4.337488 3.629667 4.329447 4.446346 2.929907 18 H 3.926820 3.967986 4.941869 4.412334 3.500998 19 C 3.152782 3.368037 3.507223 3.265881 4.826243 20 H 3.309035 4.152481 4.090068 4.214870 5.606463 21 H 4.156239 3.075483 2.998037 2.808856 4.603550 22 C 3.417992 4.348888 4.731112 3.961210 5.686405 23 H 4.521388 4.813022 5.095818 4.224191 6.188471 24 H 3.322487 5.255201 5.602238 4.988228 6.575469 25 C 3.303953 4.228035 4.933699 3.765592 5.271766 26 H 4.014465 3.703028 4.467092 3.027181 4.661901 27 H 4.029368 5.283490 6.005137 4.737665 6.258692 28 C 2.215274 4.149787 4.986515 4.040385 4.924975 29 H 2.955153 4.023599 5.012017 3.885894 4.485217 30 H 2.380602 5.226542 6.044881 5.143264 5.946581 11 12 13 14 15 11 H 0.000000 12 H 1.770084 0.000000 13 C 2.179461 2.174156 0.000000 14 H 2.485210 2.515617 1.105750 0.000000 15 H 2.514435 3.086515 1.106945 1.770325 0.000000 16 C 3.522146 2.823740 1.548722 2.183327 2.177383 17 H 3.883891 2.758534 2.162520 2.399236 3.059891 18 H 4.334601 3.858197 2.177499 2.569692 2.419495 19 C 5.477713 5.344202 5.239800 6.342570 5.114282 20 H 6.313127 5.964157 6.086653 7.176056 6.079445 21 H 5.074631 5.147535 5.282651 6.356760 5.147474 22 C 6.264076 6.385829 5.796948 6.886940 5.400699 23 H 6.607079 6.950470 6.423049 7.496891 5.935364 24 H 7.237687 7.197623 6.602754 7.687470 6.256066 25 C 5.832409 6.102898 5.015666 6.038963 4.432046 26 H 5.058860 5.604852 4.473667 5.464219 3.764252 27 H 6.759593 7.131716 5.881305 6.845884 5.184205 28 C 5.687447 5.624686 4.359383 5.327709 3.946744 29 H 5.179911 5.259218 3.656733 4.525741 3.113919 30 H 6.734768 6.598508 5.253403 6.147974 4.842886 16 17 18 19 20 16 C 0.000000 17 H 1.109984 0.000000 18 H 1.103407 1.768782 0.000000 19 C 4.964790 5.697514 5.501121 0.000000 20 H 5.654003 6.256070 6.218637 1.107509 0.000000 21 H 5.308769 6.028643 5.960296 1.107509 1.769431 22 C 5.525222 6.419255 5.794000 1.546586 2.194626 23 H 6.361976 7.286748 6.657252 2.178815 2.757276 24 H 6.118645 6.955044 6.305152 2.173920 2.327481 25 C 4.773334 5.789437 4.811230 2.587941 3.459914 26 H 4.572782 5.636033 4.682816 2.882081 3.924474 27 H 5.640593 6.679428 5.515295 3.524305 4.280638 28 C 3.716484 4.674858 3.588890 3.118185 3.850795 29 H 3.153382 4.193127 2.845328 3.881185 4.732908 30 H 4.439830 5.320772 4.110978 3.888684 4.438772 21 22 23 24 25 21 H 0.000000 22 C 2.201762 0.000000 23 H 2.348851 1.105122 0.000000 24 H 3.018390 1.106033 1.771290 0.000000 25 C 3.176918 1.543109 2.171716 2.171098 0.000000 26 H 3.112728 2.165407 2.451984 3.072918 1.107818 27 H 4.094368 2.168310 2.492583 2.459336 1.105458 28 C 3.918916 2.623158 3.552750 2.929434 1.553930 29 H 4.500863 3.485743 4.283852 3.957848 2.172472 30 H 4.799087 3.173217 4.090735 3.119213 2.190804 26 27 28 29 30 26 H 0.000000 27 H 1.771216 0.000000 28 C 2.172036 2.179893 0.000000 29 H 2.298432 2.691549 1.108746 0.000000 30 H 3.014409 2.339568 1.103164 1.767241 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): 1.7085782 0.6885446 0.6077327 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 417.7753655568 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.488659929355E-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=8.12D-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=3.50D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=4.06D-08 Max=3.35D-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 0.000031811 0.011518830 0.001257800 2 6 -0.000919293 0.004445193 -0.002815736 3 6 0.020839098 -0.004016556 -0.003108329 4 1 -0.000603554 0.001487907 0.000033244 5 6 -0.038722219 -0.003999037 -0.005763621 6 1 -0.003668945 -0.000883249 -0.000343572 7 6 -0.003894472 0.006571146 0.002732825 8 1 -0.000735546 0.000658443 0.000032235 9 1 -0.000369149 0.000601394 0.000178909 10 6 -0.000629178 -0.002001202 0.002426558 11 1 -0.000278606 -0.000437605 0.000108201 12 1 -0.000185611 -0.000362156 0.000141526 13 6 0.007485582 -0.002558679 0.003273591 14 1 0.000643141 -0.000683714 0.000725522 15 1 0.000261125 0.000148271 -0.000013110 16 6 0.017501313 -0.003980556 -0.002039347 17 1 0.001836290 -0.000314848 0.000196624 18 1 0.001184777 -0.000248932 -0.000377706 19 6 0.002509448 -0.001376752 -0.002309175 20 1 0.000066314 -0.000139576 -0.000092916 21 1 0.000477378 -0.000029486 -0.000269065 22 6 0.002195574 -0.002672120 0.000419407 23 1 0.000375192 -0.000375829 -0.000006674 24 1 0.000077272 -0.000336943 0.000094090 25 6 -0.002089391 -0.000517793 0.002698960 26 1 -0.000120915 0.000108734 0.000268641 27 1 -0.000374324 -0.000234614 0.000111758 28 6 -0.004239479 0.000069065 0.001716026 29 1 0.000930581 -0.001236176 -0.000925888 30 1 0.000415789 0.000796839 0.001649222 ------------------------------------------------------------------- Cartesian Forces: Max 0.038722219 RMS 0.005516685 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 = 0.000001051 at pt 29 Maximum DWI gradient std dev = 0.001082273 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.15709 # 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 -0.487064 0.562438 0.569809 2 6 0 0.840398 0.456788 0.772849 3 6 0 -0.889311 -0.824999 0.960871 4 1 0 -1.026156 -0.978050 2.046509 5 6 0 0.866083 -1.048515 0.834458 6 1 0 1.290956 -1.531978 1.713289 7 6 0 -1.277974 1.573795 -0.152944 8 1 0 -1.288233 2.534058 0.400630 9 1 0 -0.759436 1.787773 -1.115812 10 6 0 -2.710774 1.104651 -0.438002 11 1 0 -3.152858 1.724972 -1.239526 12 1 0 -3.338441 1.264561 0.459548 13 6 0 -2.744839 -0.377513 -0.836207 14 1 0 -3.782242 -0.674044 -1.078532 15 1 0 -2.156556 -0.521719 -1.762724 16 6 0 -2.185062 -1.309909 0.266818 17 1 0 -2.962490 -1.404518 1.053457 18 1 0 -2.045855 -2.322070 -0.149396 19 6 0 2.006786 1.323587 0.561854 20 1 0 2.526295 1.543791 1.514936 21 1 0 1.697955 2.303775 0.148563 22 6 0 2.953181 0.584567 -0.411914 23 1 0 3.443602 1.319468 -1.075853 24 1 0 3.759946 0.099940 0.169116 25 6 0 2.245752 -0.481173 -1.274328 26 1 0 1.557938 0.034278 -1.973335 27 1 0 3.000867 -0.990267 -1.901126 28 6 0 1.433004 -1.552501 -0.495371 29 1 0 0.584143 -1.872223 -1.132787 30 1 0 2.053100 -2.451314 -0.338333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 1.496567 2.161070 0.000000 4 H 2.200992 2.676751 1.104881 0.000000 5 C 2.120428 1.506781 1.774077 2.248244 0.000000 6 H 2.975816 2.245578 2.412368 2.405593 1.089311 7 C 1.473348 2.567548 2.673173 3.378302 3.528237 8 H 2.134895 2.997444 3.428741 3.887480 4.202869 9 H 2.101653 2.810343 3.340068 4.209654 3.806624 10 C 2.500912 3.807455 2.999686 3.653543 4.364536 11 H 3.425147 4.648015 4.058046 4.756807 5.305235 12 H 2.938619 4.267711 3.258193 3.590879 4.813408 13 C 2.820981 4.017343 2.621587 3.409482 4.034864 14 H 3.886401 5.106388 3.542739 4.177836 5.040504 15 H 3.066481 4.045781 3.019248 3.999538 4.019853 16 C 2.545718 3.539872 1.547843 2.149533 3.114487 17 H 3.198525 4.243249 2.154642 2.217524 3.851320 18 H 3.356705 4.111331 2.193515 2.769146 3.327054 19 C 2.607432 1.468441 3.628087 4.086621 2.646202 20 H 3.307062 2.138812 4.193390 4.388868 3.152682 21 H 2.825599 2.129905 4.140412 4.668335 3.521407 22 C 3.577647 2.425663 4.316962 4.931606 2.928545 23 H 4.327982 3.307353 5.246057 5.916626 3.987510 24 H 4.290869 3.002598 4.806036 5.252946 3.183720 25 C 3.458070 2.654377 3.865611 4.688307 2.583088 26 H 3.305838 2.869652 3.916242 4.884823 3.087848 27 H 4.547755 3.729843 4.832373 5.639227 3.470463 28 C 3.048645 2.448837 2.836027 3.583102 1.530963 29 H 3.158147 3.020166 2.766071 3.674307 2.151288 30 H 4.044732 3.341022 3.604250 4.164108 2.179976 6 7 8 9 10 6 H 0.000000 7 C 4.441628 0.000000 8 H 4.990785 1.108446 0.000000 9 H 4.819612 1.114353 1.770921 0.000000 10 C 5.252971 1.534363 2.184062 2.175730 0.000000 11 H 6.250946 2.172258 2.611811 2.397440 1.105748 12 H 5.551920 2.171703 2.412145 3.067047 1.106857 13 C 4.911249 2.534984 3.482629 2.951011 1.535101 14 H 5.853858 3.490108 4.324340 3.898626 2.173034 15 H 4.998863 2.784686 3.843417 2.775642 2.169591 16 C 3.771511 3.052009 3.949466 3.679634 2.569677 17 H 4.306207 3.628133 4.329168 4.444085 2.929802 18 H 3.902326 3.970821 4.945553 4.413574 3.502545 19 C 3.161087 3.370933 3.514027 3.268335 4.827319 20 H 3.320506 4.153937 4.095477 4.216206 5.606577 21 H 4.162573 3.078950 3.005643 2.811347 4.606392 22 C 3.429175 4.352966 4.738178 3.965690 5.687842 23 H 4.532543 4.817647 5.103479 4.229236 6.191070 24 H 3.338194 5.258956 5.609157 4.992458 6.576340 25 C 3.307821 4.230489 4.938233 3.768872 5.270809 26 H 4.014429 3.704907 4.470492 3.029903 4.660992 27 H 4.035002 5.285739 6.009603 4.740686 6.257176 28 C 2.213318 4.152155 4.990783 4.043410 4.922869 29 H 2.952203 4.037649 5.027173 3.898853 4.494550 30 H 2.373857 5.227995 6.046859 5.146328 5.945529 11 12 13 14 15 11 H 0.000000 12 H 1.770105 0.000000 13 C 2.179354 2.174338 0.000000 14 H 2.485421 2.514128 1.105828 0.000000 15 H 2.512762 3.086444 1.106936 1.770360 0.000000 16 C 3.523663 2.827600 1.548993 2.182951 2.177407 17 H 3.884291 2.760082 2.161699 2.398117 3.059370 18 H 4.335018 3.860765 2.177520 2.567941 2.419989 19 C 5.479781 5.346532 5.237008 6.339892 5.112947 20 H 6.314481 5.965480 6.083103 7.172343 6.077704 21 H 5.078601 5.151889 5.281808 6.356550 5.147202 22 C 6.266512 6.387984 5.794226 6.884359 5.399812 23 H 6.610938 6.953889 6.421369 7.495793 5.934941 24 H 7.239604 7.199152 6.599308 7.683767 6.254875 25 C 5.832090 6.102222 5.010857 6.034255 4.429502 26 H 5.058510 5.604199 4.469510 5.460761 3.761775 27 H 6.758592 7.130487 5.875598 6.840118 5.180512 28 C 5.685572 5.622668 4.353291 5.320766 3.943810 29 H 5.188099 5.268928 3.661180 4.528122 3.119633 30 H 6.734650 6.596443 5.250596 6.144738 4.844939 16 17 18 19 20 16 C 0.000000 17 H 1.110020 0.000000 18 H 1.103215 1.768891 0.000000 19 C 4.959227 5.690161 5.497325 0.000000 20 H 5.647857 6.247580 6.214454 1.107585 0.000000 21 H 5.305706 6.024120 5.958467 1.107679 1.769378 22 C 5.518266 6.410845 5.788593 1.545975 2.194332 23 H 6.355961 7.279565 6.652312 2.178656 2.757528 24 H 6.110674 6.945257 6.298802 2.173736 2.327624 25 C 4.763827 5.779007 4.803359 2.585697 3.458204 26 H 4.564556 5.627244 4.676158 2.879404 3.922293 27 H 5.629921 6.668042 5.505602 3.522554 4.279737 28 C 3.705427 4.662739 3.579720 3.117504 3.850148 29 H 3.153346 4.192495 2.843644 3.887020 4.738306 30 H 4.430692 5.309332 4.105342 3.881026 4.429377 21 22 23 24 25 21 H 0.000000 22 C 2.201227 0.000000 23 H 2.348475 1.105173 0.000000 24 H 3.018131 1.106042 1.771234 0.000000 25 C 3.175001 1.542730 2.171761 2.171176 0.000000 26 H 3.110092 2.165077 2.452125 3.072987 1.107876 27 H 4.092617 2.167978 2.492382 2.459807 1.105555 28 C 3.918636 2.623921 3.553543 2.930318 1.554051 29 H 4.507925 3.488240 4.285631 3.958548 2.171634 30 H 4.793127 3.167355 4.086102 3.111226 2.189671 26 27 28 29 30 26 H 0.000000 27 H 1.771144 0.000000 28 C 2.172062 2.179551 0.000000 29 H 2.299900 2.684910 1.108642 0.000000 30 H 3.016055 2.339923 1.103198 1.767581 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): 1.7080993 0.6900457 0.6084548 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 417.9027997645 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.461340102768E-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=2.94D-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=4.08D-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 -0.000109556 0.011218521 0.001205004 2 6 -0.000945886 0.004080289 -0.002675769 3 6 0.018503792 -0.002898122 -0.003292975 4 1 -0.000441038 0.001290994 -0.000037153 5 6 -0.035604987 -0.003539303 -0.005818511 6 1 -0.003290639 -0.000794730 -0.000382358 7 6 -0.003985320 0.006681992 0.002700342 8 1 -0.000752529 0.000646947 0.000060091 9 1 -0.000386490 0.000641217 0.000183160 10 6 -0.000702787 -0.002096038 0.002478163 11 1 -0.000299207 -0.000453856 0.000116224 12 1 -0.000187769 -0.000383566 0.000150214 13 6 0.007563295 -0.002638018 0.003204172 14 1 0.000657263 -0.000693706 0.000702992 15 1 0.000282873 0.000149507 -0.000008453 16 6 0.017167960 -0.003928570 -0.002139516 17 1 0.001769921 -0.000408913 0.000144660 18 1 0.001267930 -0.000234442 -0.000395073 19 6 0.002508920 -0.001488232 -0.002067774 20 1 0.000077163 -0.000144812 -0.000082908 21 1 0.000468475 -0.000046876 -0.000254632 22 6 0.002173028 -0.002839343 0.000485030 23 1 0.000367848 -0.000392441 -0.000005260 24 1 0.000077587 -0.000353224 0.000092313 25 6 -0.002317723 -0.000658114 0.002755198 26 1 -0.000136564 0.000107313 0.000280214 27 1 -0.000399749 -0.000256624 0.000120741 28 6 -0.004580161 -0.000112060 0.001707478 29 1 0.000890866 -0.001238055 -0.000865687 30 1 0.000363483 0.000782265 0.001640072 ------------------------------------------------------------------- Cartesian Forces: Max 0.035604987 RMS 0.005151820 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 = 0.001179906 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.33247 # 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 -0.487157 0.568340 0.570437 2 6 0 0.839886 0.458871 0.771454 3 6 0 -0.880083 -0.826233 0.959080 4 1 0 -1.028564 -0.970410 2.046241 5 6 0 0.847981 -1.050268 0.831358 6 1 0 1.271215 -1.536726 1.710755 7 6 0 -1.280124 1.577391 -0.151507 8 1 0 -1.293074 2.538136 0.401113 9 1 0 -0.761946 1.791981 -1.114628 10 6 0 -2.711169 1.103504 -0.436664 11 1 0 -3.154831 1.722041 -1.238760 12 1 0 -3.339642 1.262047 0.460536 13 6 0 -2.740789 -0.378940 -0.834525 14 1 0 -3.778040 -0.678477 -1.074170 15 1 0 -2.154674 -0.520763 -1.762775 16 6 0 -2.176023 -1.311999 0.265639 17 1 0 -2.951525 -1.407461 1.054181 18 1 0 -2.037531 -2.323513 -0.151986 19 6 0 2.008123 1.322763 0.560815 20 1 0 2.526813 1.542844 1.514446 21 1 0 1.700911 2.303426 0.146994 22 6 0 2.954331 0.583001 -0.411635 23 1 0 3.445915 1.316917 -1.075881 24 1 0 3.760435 0.097635 0.169697 25 6 0 2.244454 -0.481564 -1.272852 26 1 0 1.557013 0.034956 -1.971520 27 1 0 2.998249 -0.991961 -1.900347 28 6 0 1.430495 -1.552607 -0.494473 29 1 0 0.589536 -1.880101 -1.138141 30 1 0 2.055318 -2.446529 -0.328009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346638 0.000000 3 C 1.500089 2.155223 0.000000 4 H 2.199743 2.675637 1.106686 0.000000 5 C 2.114371 1.510350 1.747200 2.236904 0.000000 6 H 2.970438 2.247385 2.387027 2.392122 1.090461 7 C 1.472475 2.568537 2.677843 3.374118 3.521285 8 H 2.135010 3.001668 3.435239 3.884110 4.200699 9 H 2.100536 2.810757 3.342045 4.206303 3.802251 10 C 2.499376 3.805928 3.004141 3.646519 4.349042 11 H 3.423551 4.646969 4.061857 4.749899 5.290897 12 H 2.937682 4.267343 3.264795 3.583212 4.797968 13 C 2.819594 4.012770 2.622846 3.402994 4.013118 14 H 3.884481 5.101482 3.543176 4.169150 5.016905 15 H 3.067675 4.043437 3.020992 3.997363 4.003228 16 C 2.545750 3.533771 1.547996 2.145668 3.087579 17 H 3.195451 4.235319 2.153542 2.207482 3.822758 18 H 3.359816 4.107789 2.194540 2.771481 3.303679 19 C 2.606851 1.468147 3.621951 4.084924 2.655259 20 H 3.305273 2.138401 4.186633 4.386338 3.163751 21 H 2.824442 2.129248 4.137122 4.666388 3.527480 22 C 3.578899 2.426105 4.309005 4.931297 2.940971 23 H 4.328948 3.307609 5.239123 5.916120 3.998798 24 H 4.292342 3.003700 4.796985 5.253252 3.199667 25 C 3.458571 2.652624 3.855262 4.687003 2.588680 26 H 3.305250 2.866685 3.907620 4.882456 3.088133 27 H 4.548337 3.728534 4.821333 5.638373 3.476962 28 C 3.051202 2.448965 2.824749 3.583455 1.532806 29 H 3.173858 3.029855 2.769252 3.685930 2.152753 30 H 4.044851 3.335782 3.591453 4.162489 2.179756 6 7 8 9 10 6 H 0.000000 7 C 4.435659 0.000000 8 H 4.989513 1.108416 0.000000 9 H 4.816308 1.114523 1.770964 0.000000 10 C 5.238474 1.534201 2.184269 2.175570 0.000000 11 H 6.237714 2.171996 2.611768 2.397123 1.105794 12 H 5.536802 2.171555 2.412545 3.067000 1.106834 13 C 4.890306 2.535209 3.483104 2.950792 1.535191 14 H 5.829869 3.489961 4.324132 3.898926 2.172576 15 H 4.983403 2.786265 3.844688 2.776431 2.169447 16 C 3.744638 3.053722 3.952404 3.679599 2.571822 17 H 4.275434 3.627203 4.329514 4.442344 2.930075 18 H 3.877711 3.973753 4.949319 4.414871 3.504180 19 C 3.168923 3.374138 3.521440 3.271171 4.828536 20 H 3.331489 4.155643 4.101421 4.217824 5.606809 21 H 4.168544 3.082661 3.013903 2.814060 4.609438 22 C 3.439572 4.357418 4.745899 3.970711 5.689415 23 H 4.542899 4.822630 5.111840 4.234771 6.193854 24 H 3.352940 5.263088 5.616721 4.997223 6.577318 25 C 3.310962 4.233127 4.943162 3.772596 5.269711 26 H 4.013852 3.706872 4.474180 3.032981 4.659931 27 H 4.039736 5.288146 6.014462 4.744129 6.255462 28 C 2.211029 4.154752 4.995405 4.046932 4.920533 29 H 2.949373 4.052571 5.043247 3.912959 4.504290 30 H 2.366245 5.229556 6.048986 5.149827 5.944236 11 12 13 14 15 11 H 0.000000 12 H 1.770129 0.000000 13 C 2.179210 2.174545 0.000000 14 H 2.485552 2.512598 1.105912 0.000000 15 H 2.510991 3.086369 1.106929 1.770415 0.000000 16 C 3.525150 2.831556 1.549168 2.182406 2.177378 17 H 3.884932 2.762123 2.160897 2.396752 3.058831 18 H 4.335429 3.863537 2.177566 2.566308 2.420386 19 C 5.482151 5.349050 5.234016 6.337019 5.111412 20 H 6.316117 5.966982 6.079355 7.168429 6.075769 21 H 5.082967 5.156545 5.280830 6.356248 5.146726 22 C 6.269243 6.390296 5.791248 6.881504 5.398685 23 H 6.615172 6.957541 6.419462 7.494473 5.934263 24 H 7.241779 7.200802 6.595567 7.679724 6.253429 25 C 5.831751 6.101388 5.005528 6.028987 4.426498 26 H 5.058129 5.603381 4.464881 5.456831 3.758858 27 H 6.757507 7.129038 5.869269 6.833661 5.176250 28 C 5.683528 5.620367 4.346577 5.313095 3.940397 29 H 5.196714 5.278949 3.665615 4.530310 3.125485 30 H 6.734396 6.594007 5.247296 6.140914 4.846768 16 17 18 19 20 16 C 0.000000 17 H 1.110097 0.000000 18 H 1.103064 1.769004 0.000000 19 C 4.953401 5.682926 5.492789 0.000000 20 H 5.641483 6.239258 6.209586 1.107650 0.000000 21 H 5.302452 6.019870 5.955997 1.107848 1.769329 22 C 5.510922 6.402319 5.782207 1.545385 2.194051 23 H 6.349572 7.272320 6.646389 2.178544 2.757823 24 H 6.102279 6.935275 6.291411 2.173594 2.327833 25 C 4.753651 5.768064 4.794216 2.583366 3.456441 26 H 4.555735 5.618037 4.668385 2.876572 3.919975 27 H 5.618453 6.655951 5.494440 3.520740 4.278820 28 C 3.693593 4.649892 3.569145 3.116895 3.849609 29 H 3.153039 4.191512 2.840879 3.893222 4.744030 30 H 4.420839 5.297035 4.098479 3.872957 4.419508 21 22 23 24 25 21 H 0.000000 22 C 2.200680 0.000000 23 H 2.348119 1.105219 0.000000 24 H 3.017892 1.106044 1.771168 0.000000 25 C 3.172944 1.542374 2.171828 2.171317 0.000000 26 H 3.107212 2.164738 2.452253 3.073079 1.107928 27 H 4.090754 2.167648 2.492201 2.460332 1.105650 28 C 3.918366 2.624835 3.554450 2.931389 1.554200 29 H 4.515377 3.490980 4.287622 3.959354 2.170900 30 H 4.786785 3.161214 4.081250 3.102887 2.188513 26 27 28 29 30 26 H 0.000000 27 H 1.771097 0.000000 28 C 2.172103 2.179142 0.000000 29 H 2.301733 2.677994 1.108501 0.000000 30 H 3.017814 2.340328 1.103273 1.767957 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): 1.7076967 0.6915922 0.6091852 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 418.0363554095 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.435999940981E-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=2.84D-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 -0.000230644 0.010827723 0.001145593 2 6 -0.000973019 0.003705615 -0.002539163 3 6 0.015820037 -0.001704366 -0.003351399 4 1 -0.000311352 0.001117330 -0.000085549 5 6 -0.031891047 -0.003036722 -0.005787200 6 1 -0.002895343 -0.000703431 -0.000405386 7 6 -0.004051888 0.006753084 0.002672722 8 1 -0.000766945 0.000630581 0.000090548 9 1 -0.000402033 0.000679508 0.000188625 10 6 -0.000772393 -0.002189024 0.002521109 11 1 -0.000318535 -0.000466744 0.000125842 12 1 -0.000188058 -0.000405832 0.000159354 13 6 0.007567715 -0.002695321 0.003074749 14 1 0.000665782 -0.000695624 0.000666011 15 1 0.000305511 0.000150880 -0.000004122 16 6 0.016601498 -0.003881674 -0.002263739 17 1 0.001673529 -0.000514544 0.000079189 18 1 0.001343550 -0.000217322 -0.000418434 19 6 0.002487714 -0.001588063 -0.001819435 20 1 0.000085278 -0.000152562 -0.000070873 21 1 0.000460139 -0.000062302 -0.000237623 22 6 0.002121887 -0.003014489 0.000553566 23 1 0.000357794 -0.000408945 -0.000002965 24 1 0.000075466 -0.000370495 0.000090253 25 6 -0.002531025 -0.000805076 0.002754832 26 1 -0.000153281 0.000105308 0.000289405 27 1 -0.000421895 -0.000273412 0.000123014 28 6 -0.004800180 -0.000314164 0.001643896 29 1 0.000834402 -0.001221182 -0.000787465 30 1 0.000307340 0.000751263 0.001594644 ------------------------------------------------------------------- Cartesian Forces: Max 0.031891047 RMS 0.004722689 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 = 0.000001033 at pt 29 Maximum DWI gradient std dev = 0.001340607 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 3.50784 # 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 -0.487326 0.574556 0.571089 2 6 0 0.839309 0.460935 0.770002 3 6 0 -0.871611 -0.826867 0.957126 4 1 0 -1.030415 -0.963145 2.045654 5 6 0 0.830453 -1.051881 0.828008 6 1 0 1.252365 -1.541280 1.707870 7 6 0 -1.282515 1.581364 -0.149943 8 1 0 -1.298476 2.542478 0.401868 9 1 0 -0.764801 1.796860 -1.113286 10 6 0 -2.711643 1.102193 -0.435173 11 1 0 -3.157126 1.718752 -1.237846 12 1 0 -3.340955 1.259130 0.461688 13 6 0 -2.736367 -0.380532 -0.832777 14 1 0 -3.773395 -0.683322 -1.069701 15 1 0 -2.152445 -0.519703 -1.762804 16 6 0 -2.166513 -1.314269 0.264264 17 1 0 -2.940281 -1.411472 1.054466 18 1 0 -2.027900 -2.324968 -0.155017 19 6 0 2.009572 1.321805 0.559821 20 1 0 2.527429 1.541743 1.514000 21 1 0 1.704099 2.302946 0.145400 22 6 0 2.955553 0.581177 -0.411289 23 1 0 3.448375 1.314003 -1.075892 24 1 0 3.760947 0.094979 0.170321 25 6 0 2.242912 -0.482081 -1.271252 26 1 0 1.555876 0.035683 -1.969474 27 1 0 2.995237 -0.993914 -1.899508 28 6 0 1.427653 -1.552847 -0.493541 29 1 0 0.594984 -1.888559 -1.143417 30 1 0 2.057360 -2.441574 -0.317136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346268 0.000000 3 C 1.503558 2.149581 0.000000 4 H 2.198593 2.674165 1.108459 0.000000 5 C 2.108992 1.513954 1.721722 2.225615 0.000000 6 H 2.965731 2.249239 2.363319 2.378954 1.091640 7 C 1.471691 2.569785 2.682167 3.370271 3.514968 8 H 2.135255 3.006404 3.441367 3.881144 4.199208 9 H 2.099557 2.811519 3.343944 4.203223 3.798525 10 C 2.497708 3.804329 3.007571 3.639595 4.333832 11 H 3.421879 4.645971 4.064684 4.743083 5.276831 12 H 2.936632 4.266941 3.270245 3.575758 4.782845 13 C 2.818016 4.007795 2.623029 3.396332 3.991381 14 H 3.882358 5.096163 3.542455 4.160249 4.993251 15 H 3.068727 4.040712 3.022070 3.994990 3.986628 16 C 2.545873 3.527334 1.547381 2.141811 3.060794 17 H 3.192953 4.227544 2.151891 2.197962 3.794605 18 H 3.362712 4.103389 2.195033 2.773533 3.279827 19 C 2.606340 1.467919 3.616055 4.082917 2.663950 20 H 3.303526 2.138090 4.180179 4.383535 3.174460 21 H 2.823276 2.128613 4.133873 4.664320 3.533281 22 C 3.580297 2.426601 4.301434 4.930460 2.952759 23 H 4.330020 3.307910 5.232472 5.915150 4.009458 24 H 4.294000 3.004914 4.788471 5.252966 3.214908 25 C 3.459032 2.650679 3.845101 4.684865 2.593570 26 H 3.304469 2.863395 3.898932 4.879324 3.087870 27 H 4.548867 3.727048 4.810486 5.636587 3.482670 28 C 3.053920 2.449083 2.813912 3.582926 1.534310 29 H 3.190277 3.039900 2.773153 3.697092 2.154529 30 H 4.044924 3.330176 3.579091 4.159673 2.178968 6 7 8 9 10 6 H 0.000000 7 C 4.430349 0.000000 8 H 4.988939 1.108373 0.000000 9 H 4.813633 1.114673 1.771001 0.000000 10 C 5.224360 1.534069 2.184514 2.175452 0.000000 11 H 6.224842 2.171768 2.611851 2.396838 1.105841 12 H 5.522124 2.171429 2.412941 3.066964 1.106808 13 C 4.869518 2.535544 3.483657 2.950728 1.535309 14 H 5.805968 3.489877 4.323948 3.899339 2.172098 15 H 4.968092 2.787935 3.846039 2.777390 2.169297 16 C 3.718099 3.055766 3.955618 3.679886 2.574036 17 H 4.245241 3.627100 4.330719 4.441313 2.930838 18 H 3.852876 3.976814 4.953201 4.416239 3.505912 19 C 3.176261 3.377716 3.529613 3.274463 4.829918 20 H 3.341916 4.157637 4.108023 4.219775 5.607170 21 H 4.174141 3.086708 3.023012 2.817070 4.612770 22 C 3.449132 4.362326 4.754438 3.976395 5.691145 23 H 4.552409 4.828061 5.121085 4.240920 6.196870 24 H 3.366658 5.267676 5.625088 5.002644 6.578413 25 C 3.313346 4.236009 4.948607 3.776885 5.268449 26 H 4.012704 3.708946 4.478236 3.036502 4.658673 27 H 4.043561 5.290765 6.019831 4.748100 6.253512 28 C 2.208409 4.157686 5.000522 4.051109 4.917968 29 H 2.946624 4.068459 5.060354 3.928389 4.514420 30 H 2.357795 5.231323 6.051394 5.153908 5.942693 11 12 13 14 15 11 H 0.000000 12 H 1.770159 0.000000 13 C 2.179016 2.174777 0.000000 14 H 2.485562 2.511031 1.106003 0.000000 15 H 2.509112 3.086287 1.106925 1.770492 0.000000 16 C 3.526593 2.835607 1.549224 2.181657 2.177277 17 H 3.885874 2.764785 2.160117 2.395072 3.058259 18 H 4.335820 3.866548 2.177639 2.564839 2.420635 19 C 5.484883 5.351794 5.230794 6.333923 5.109611 20 H 6.318081 5.968682 6.075364 7.164273 6.073568 21 H 5.087844 5.161604 5.279736 6.355880 5.146020 22 C 6.272329 6.392787 5.787960 6.878314 5.397238 23 H 6.619871 6.961477 6.417288 7.492884 5.933255 24 H 7.244260 7.202580 6.591464 7.675267 6.251641 25 C 5.831397 6.100366 4.999579 6.023045 4.422918 26 H 5.057705 5.602350 4.459671 5.452311 3.755371 27 H 6.756324 7.127326 5.862204 6.826377 5.171286 28 C 5.681333 5.617767 4.339178 5.304615 3.936435 29 H 5.205760 5.289228 3.669952 4.532193 3.131418 30 H 6.734009 6.591174 5.243433 6.136408 4.848299 16 17 18 19 20 16 C 0.000000 17 H 1.110219 0.000000 18 H 1.102960 1.769114 0.000000 19 C 4.947314 5.675959 5.487359 0.000000 20 H 5.634867 6.231252 6.203877 1.107703 0.000000 21 H 5.299057 6.016109 5.952785 1.108015 1.769284 22 C 5.503148 6.393743 5.774613 1.544819 2.193790 23 H 6.342774 7.265092 6.639254 2.178479 2.758178 24 H 6.093405 6.925140 6.282733 2.173506 2.328125 25 C 4.742718 5.756581 4.783518 2.580946 3.454626 26 H 4.546221 5.608378 4.659225 2.873548 3.917489 27 H 5.606085 6.643093 5.481501 3.518861 4.277900 28 C 3.680926 4.636288 3.556911 3.116380 3.849183 29 H 3.152339 4.190037 2.836707 3.899809 4.750072 30 H 4.410209 5.283826 4.090138 3.864499 4.409176 21 22 23 24 25 21 H 0.000000 22 C 2.200120 0.000000 23 H 2.347778 1.105262 0.000000 24 H 3.017675 1.106037 1.771092 0.000000 25 C 3.170741 1.542048 2.171917 2.171534 0.000000 26 H 3.104053 2.164393 2.452375 3.073203 1.107976 27 H 4.088762 2.167321 2.492019 2.460933 1.105744 28 C 3.918138 2.625891 3.555457 2.932627 1.554356 29 H 4.523262 3.493980 4.289849 3.960259 2.170297 30 H 4.780084 3.154780 4.076149 3.094176 2.187323 26 27 28 29 30 26 H 0.000000 27 H 1.771080 0.000000 28 C 2.172153 2.178639 0.000000 29 H 2.303995 2.670819 1.108323 0.000000 30 H 3.019687 2.340776 1.103396 1.768363 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): 1.7073599 0.6931842 0.6099206 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 418.1751788473 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.412902182469E-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=6.33D-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=2.32D-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=3.57D-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 -0.000333041 0.010341136 0.001076042 2 6 -0.000993671 0.003329227 -0.002410095 3 6 0.012890557 -0.000456332 -0.003261795 4 1 -0.000216358 0.000971041 -0.000113174 5 6 -0.027681447 -0.002483793 -0.005646021 6 1 -0.002490233 -0.000607813 -0.000411177 7 6 -0.004091368 0.006775130 0.002654701 8 1 -0.000778137 0.000608460 0.000124209 9 1 -0.000415241 0.000715635 0.000195866 10 6 -0.000836318 -0.002278267 0.002554621 11 1 -0.000336011 -0.000475145 0.000137515 12 1 -0.000186165 -0.000429014 0.000169022 13 6 0.007485798 -0.002725108 0.002874918 14 1 0.000667511 -0.000687789 0.000612102 15 1 0.000328949 0.000152763 -0.000000419 16 6 0.015782501 -0.003844807 -0.002414035 17 1 0.001546395 -0.000631616 -0.000000394 18 1 0.001409899 -0.000196922 -0.000448509 19 6 0.002446035 -0.001671231 -0.001568806 20 1 0.000090715 -0.000162765 -0.000057043 21 1 0.000452712 -0.000075127 -0.000218111 22 6 0.002039393 -0.003197238 0.000622204 23 1 0.000345370 -0.000425171 0.000000538 24 1 0.000070142 -0.000389139 0.000088154 25 6 -0.002718318 -0.000956587 0.002686120 26 1 -0.000171063 0.000102516 0.000295815 27 1 -0.000439637 -0.000283289 0.000116625 28 6 -0.004878175 -0.000537667 0.001524051 29 1 0.000760320 -0.001182908 -0.000692319 30 1 0.000248887 0.000701819 0.001509396 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681447 RMS 0.004245055 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 = 0.000000967 at pt 29 Maximum DWI gradient std dev = 0.001552465 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 3.68318 # 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 -0.487577 0.581145 0.571767 2 6 0 0.838657 0.462994 0.768462 3 6 0 -0.864112 -0.826748 0.955057 4 1 0 -1.031871 -0.956056 2.044829 5 6 0 0.813760 -1.053299 0.824405 6 1 0 1.234498 -1.545594 1.704676 7 6 0 -1.285200 1.585795 -0.148204 8 1 0 -1.304579 2.547130 0.402990 9 1 0 -0.768080 1.802581 -1.111724 10 6 0 -2.712211 1.100671 -0.433490 11 1 0 -3.159817 1.715037 -1.236726 12 1 0 -3.342399 1.255687 0.463054 13 6 0 -2.731515 -0.382319 -0.830981 14 1 0 -3.768230 -0.688628 -1.065208 15 1 0 -2.149770 -0.518501 -1.762814 16 6 0 -2.156516 -1.316782 0.262622 17 1 0 -2.928840 -1.416907 1.054110 18 1 0 -2.016668 -2.326421 -0.158664 19 6 0 2.011156 1.320687 0.558875 20 1 0 2.528150 1.540424 1.513615 21 1 0 1.707605 2.302323 0.143782 22 6 0 2.956853 0.579018 -0.410859 23 1 0 3.451017 1.310625 -1.075871 24 1 0 3.761461 0.091861 0.171002 25 6 0 2.241079 -0.482758 -1.269538 26 1 0 1.554463 0.036470 -1.967152 27 1 0 2.991757 -0.996140 -1.898662 28 6 0 1.424481 -1.553268 -0.492596 29 1 0 0.600407 -1.897618 -1.148518 30 1 0 2.059193 -2.436519 -0.305819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345936 0.000000 3 C 1.506936 2.144219 0.000000 4 H 2.197534 2.672394 1.110165 0.000000 5 C 2.104451 1.517529 1.698131 2.214779 0.000000 6 H 2.961764 2.251136 2.341544 2.366366 1.092818 7 C 1.471014 2.571328 2.686051 3.366686 3.509476 8 H 2.135667 3.011753 3.447005 3.878442 4.198576 9 H 2.098744 2.812684 3.345770 4.200415 3.795637 10 C 2.495886 3.802628 3.009731 3.632593 4.319069 11 H 3.420121 4.645017 4.066307 4.736190 5.263199 12 H 2.935444 4.266481 3.274219 3.568243 4.768191 13 C 2.816243 4.002362 2.621955 3.389432 3.969823 14 H 3.880038 5.090381 3.540402 4.151084 4.969733 15 H 3.069589 4.037497 3.022377 3.992405 3.970166 16 C 2.546185 3.520588 1.545933 2.138039 3.034397 17 H 3.191337 4.220148 2.149698 2.189154 3.767231 18 H 3.365352 4.097960 2.194944 2.775447 3.255547 19 C 2.605907 1.467759 3.610485 4.080640 2.672091 20 H 3.301803 2.137872 4.174078 4.380451 3.184579 21 H 2.822135 2.128010 4.130736 4.662161 3.538701 22 C 3.581851 2.427141 4.294377 4.929176 2.963644 23 H 4.331209 3.308242 5.226220 5.913789 4.019242 24 H 4.295851 3.006241 4.780639 5.252179 3.229128 25 C 3.459459 2.648523 3.835279 4.682012 2.597567 26 H 3.303439 2.859699 3.890239 4.875471 3.086912 27 H 4.549353 3.725381 4.800014 5.634032 3.487410 28 C 3.056886 2.449238 2.803781 3.581739 1.535395 29 H 3.207391 3.050256 2.777878 3.707874 2.156575 30 H 4.045058 3.324299 3.567475 4.155959 2.177569 6 7 8 9 10 6 H 0.000000 7 C 4.425793 0.000000 8 H 4.989157 1.108312 0.000000 9 H 4.811725 1.114800 1.771029 0.000000 10 C 5.210660 1.533980 2.184804 2.175390 0.000000 11 H 6.212372 2.171583 2.612079 2.396601 1.105887 12 H 5.507884 2.171330 2.413326 3.066942 1.106778 13 C 4.848920 2.536037 3.484322 2.950877 1.535458 14 H 5.782208 3.489890 4.323807 3.899895 2.171597 15 H 4.952947 2.789715 3.847486 2.778562 2.169138 16 C 3.691998 3.058255 3.959207 3.680625 2.576325 17 H 4.215824 3.628131 4.333101 4.441263 2.932249 18 H 3.827768 3.980024 4.957219 4.417686 3.507744 19 C 3.183021 3.381746 3.538723 3.278304 4.831499 20 H 3.351648 4.159969 4.115429 4.222116 5.607672 21 H 4.179316 3.091205 3.033212 2.820471 4.616490 22 C 3.457741 4.367791 4.763992 3.982893 5.693058 23 H 4.560963 4.834050 5.131440 4.247834 6.200170 24 H 3.379194 5.272810 5.634442 5.008861 6.579630 25 C 3.314932 4.239215 4.954722 3.781893 5.267002 26 H 4.010938 3.711154 4.482757 3.040577 4.657161 27 H 4.046468 5.293662 6.025851 4.752735 6.251288 28 C 2.205484 4.161093 5.006307 4.056151 4.915191 29 H 2.943927 4.085377 5.078576 3.945324 4.524869 30 H 2.348608 5.233432 6.054265 5.158771 5.940901 11 12 13 14 15 11 H 0.000000 12 H 1.770195 0.000000 13 C 2.178755 2.175033 0.000000 14 H 2.485395 2.509437 1.106103 0.000000 15 H 2.507121 3.086194 1.106926 1.770596 0.000000 16 C 3.527972 2.839734 1.549133 2.180672 2.177083 17 H 3.887204 2.768238 2.159371 2.393006 3.057638 18 H 4.336172 3.869831 2.177740 2.563621 2.420658 19 C 5.488047 5.354806 5.227318 6.330583 5.107461 20 H 6.320430 5.970603 6.071091 7.159846 6.071005 21 H 5.093379 5.167197 5.278565 6.355487 5.145046 22 C 6.275846 6.395481 5.784306 6.874724 5.395362 23 H 6.625146 6.965760 6.414806 7.490971 5.931814 24 H 7.247102 7.204486 6.586923 7.670308 6.249387 25 C 5.831043 6.099122 4.992906 6.016305 4.418615 26 H 5.057227 5.601039 4.453748 5.447048 3.751145 27 H 6.755036 7.125304 5.854278 6.818111 5.165452 28 C 5.679026 5.614859 4.331043 5.295255 3.931853 29 H 5.215203 5.299643 3.674053 4.533606 3.137323 30 H 6.733503 6.587924 5.238933 6.131121 4.849432 16 17 18 19 20 16 C 0.000000 17 H 1.110389 0.000000 18 H 1.102910 1.769207 0.000000 19 C 4.941002 5.669500 5.480841 0.000000 20 H 5.628029 6.223800 6.197127 1.107744 0.000000 21 H 5.295609 6.013151 5.948694 1.108176 1.769245 22 C 5.494923 6.385235 5.765509 1.544280 2.193556 23 H 6.335555 7.258018 6.630607 2.178462 2.758610 24 H 6.084005 6.914939 6.272443 2.173483 2.328519 25 C 4.730957 5.744566 4.770906 2.578444 3.452769 26 H 4.535917 5.598244 4.648318 2.870295 3.914803 27 H 5.592734 6.629433 5.466403 3.516924 4.276999 28 C 3.667399 4.621936 3.542709 3.115990 3.848882 29 H 3.151080 4.187867 2.830682 3.906775 4.756393 30 H 4.398765 5.269676 4.080002 3.855723 4.398447 21 22 23 24 25 21 H 0.000000 22 C 2.199551 0.000000 23 H 2.347446 1.105300 0.000000 24 H 3.017484 1.106020 1.771004 0.000000 25 C 3.168397 1.541762 2.172022 2.171843 0.000000 26 H 3.100578 2.164048 2.452503 3.073371 1.108019 27 H 4.086622 2.167002 2.491800 2.461646 1.105837 28 C 3.917999 2.627068 3.556535 2.933988 1.554497 29 H 4.531604 3.497243 4.292328 3.961240 2.169858 30 H 4.773089 3.148062 4.070779 3.085090 2.186097 26 27 28 29 30 26 H 0.000000 27 H 1.771099 0.000000 28 C 2.172205 2.178019 0.000000 29 H 2.306748 2.663445 1.108111 0.000000 30 H 3.021664 2.341264 1.103575 1.768788 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): 1.7070731 0.6948168 0.6106549 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 418.3176857333 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.392213689829E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=1.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.36D-07 Max=2.00D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 41 RMS=3.28D-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 -0.000417035 0.009758428 0.000991249 2 6 -0.001000590 0.002965168 -0.002293588 3 6 0.009878795 0.000803374 -0.003010404 4 1 -0.000156005 0.000854720 -0.000122087 5 6 -0.023153054 -0.001874663 -0.005368094 6 1 -0.002084308 -0.000505833 -0.000398711 7 6 -0.004101262 0.006735513 0.002651025 8 1 -0.000785241 0.000579430 0.000161753 9 1 -0.000425543 0.000748705 0.000205437 10 6 -0.000892868 -0.002360642 0.002577424 11 1 -0.000350879 -0.000477554 0.000151767 12 1 -0.000181736 -0.000453032 0.000179259 13 6 0.007303298 -0.002720599 0.002594241 14 1 0.000661114 -0.000668473 0.000538906 15 1 0.000352865 0.000155651 0.000002239 16 6 0.014704652 -0.003820178 -0.002589564 17 1 0.001390722 -0.000758114 -0.000093359 18 1 0.001464751 -0.000172223 -0.000485441 19 6 0.002385341 -0.001731928 -0.001322186 20 1 0.000093704 -0.000175188 -0.000041842 21 1 0.000446575 -0.000084634 -0.000196295 22 6 0.001923246 -0.003385835 0.000686832 23 1 0.000331173 -0.000440807 0.000005654 24 1 0.000060708 -0.000409527 0.000086337 25 6 -0.002866314 -0.001109506 0.002537797 26 1 -0.000189710 0.000098663 0.000298955 27 1 -0.000451737 -0.000284591 0.000099656 28 6 -0.004798844 -0.000778189 0.001352674 29 1 0.000668462 -0.001120807 -0.000582814 30 1 0.000189720 0.000632669 0.001383179 ------------------------------------------------------------------- Cartesian Forces: Max 0.023153054 RMS 0.003743969 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 = 0.001784580 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 = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.85848 # 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 -0.487917 0.588147 0.572465 2 6 0 0.837920 0.465068 0.766796 3 6 0 -0.857817 -0.825694 0.952961 4 1 0 -1.033128 -0.948909 2.043862 5 6 0 0.798246 -1.054432 0.820586 6 1 0 1.217808 -1.549546 1.701251 7 6 0 -1.288240 1.590762 -0.146229 8 1 0 -1.311540 2.552116 0.404618 9 1 0 -0.771872 1.809341 -1.109858 10 6 0 -2.712894 1.098889 -0.431570 11 1 0 -3.162987 1.710842 -1.235320 12 1 0 -3.343987 1.251570 0.464697 13 6 0 -2.726193 -0.384325 -0.829188 14 1 0 -3.762475 -0.694416 -1.060855 15 1 0 -2.146523 -0.517107 -1.762813 16 6 0 -2.146076 -1.319616 0.260622 17 1 0 -2.917362 -1.424214 1.052840 18 1 0 -2.003510 -2.327837 -0.163159 19 6 0 2.012900 1.319386 0.557982 20 1 0 2.528985 1.538810 1.513318 21 1 0 1.711533 2.301553 0.142148 22 6 0 2.958227 0.576430 -0.410326 23 1 0 3.453884 1.306663 -1.075794 24 1 0 3.761939 0.088136 0.171762 25 6 0 2.238911 -0.483638 -1.267737 26 1 0 1.552693 0.037323 -1.964510 27 1 0 2.987737 -0.998633 -1.897908 28 6 0 1.421004 -1.553924 -0.491667 29 1 0 0.605654 -1.907231 -1.153293 30 1 0 2.060761 -2.431501 -0.294276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345644 0.000000 3 C 1.510149 2.139216 0.000000 4 H 2.196544 2.670403 1.111747 0.000000 5 C 2.100915 1.520969 1.677018 2.204875 0.000000 6 H 2.958612 2.253040 2.322093 2.354752 1.093956 7 C 1.470467 2.573200 2.689375 3.363259 3.505025 8 H 2.136282 3.017801 3.451977 3.875798 4.198978 9 H 2.098131 2.814308 3.347539 4.197875 3.793821 10 C 2.493885 3.800801 3.010358 3.625307 4.304973 11 H 3.418264 4.644102 4.066497 4.729018 5.250225 12 H 2.934089 4.265934 3.276350 3.560328 4.754197 13 C 2.814287 3.996440 2.619483 3.382254 3.948730 14 H 3.877555 5.084127 3.536910 4.141663 4.946676 15 H 3.070193 4.033669 3.021824 3.989596 3.954027 16 C 2.546821 3.513622 1.543666 2.134484 3.008806 17 H 3.191012 4.213472 2.147075 2.181370 3.741180 18 H 3.367659 4.091315 2.194259 2.777413 3.230968 19 C 2.605572 1.467665 3.605328 4.078148 2.679432 20 H 3.300100 2.137737 4.168369 4.377085 3.193781 21 H 2.821084 2.127455 4.127790 4.659956 3.543586 22 C 3.583563 2.427698 4.287970 4.927536 2.973276 23 H 4.332530 3.308577 5.220493 5.912118 4.027832 24 H 4.297890 3.007662 4.773626 5.250990 3.241899 25 C 3.459864 2.646156 3.825993 4.678612 2.600464 26 H 3.302080 2.855502 3.881622 4.870951 3.085105 27 H 4.549811 3.723544 4.790161 5.630930 3.491016 28 C 3.060201 2.449499 2.794690 3.580184 1.536010 29 H 3.225066 3.060799 2.783482 3.718304 2.158832 30 H 4.045402 3.318332 3.557009 4.151761 2.175587 6 7 8 9 10 6 H 0.000000 7 C 4.422102 0.000000 8 H 4.990239 1.108232 0.000000 9 H 4.810746 1.114896 1.771043 0.000000 10 C 5.197456 1.533948 2.185148 2.175404 0.000000 11 H 6.200398 2.171455 2.612469 2.396430 1.105932 12 H 5.494113 2.171262 2.413683 3.066937 1.106744 13 C 4.828664 2.536752 3.485140 2.951325 1.535644 14 H 5.758792 3.490045 4.323732 3.900629 2.171074 15 H 4.938055 2.791613 3.849036 2.779996 2.168969 16 C 3.666605 3.061325 3.963268 3.681987 2.578678 17 H 4.187573 3.630687 4.337056 4.442552 2.934507 18 H 3.802453 3.983379 4.961364 4.419210 3.509661 19 C 3.189044 3.386308 3.548950 3.282789 4.833318 20 H 3.360424 4.162691 4.123789 4.224914 5.608334 21 H 4.183961 3.096292 3.044773 2.824375 4.620726 22 C 3.465197 4.373910 4.774765 3.990370 5.695176 23 H 4.568363 4.840717 5.143154 4.255685 6.203817 24 H 3.390272 5.278571 5.644964 5.016029 6.580965 25 C 3.315675 4.242841 4.961681 3.787809 5.265353 26 H 4.008503 3.713517 4.487847 3.045337 4.655326 27 H 4.048468 5.296916 6.032680 4.758193 6.248755 28 C 2.202316 4.165138 5.012952 4.062317 4.912244 29 H 2.941273 4.103287 5.097891 3.963884 4.535460 30 H 2.338919 5.236060 6.057830 5.164662 5.938880 11 12 13 14 15 11 H 0.000000 12 H 1.770240 0.000000 13 C 2.178407 2.175307 0.000000 14 H 2.484973 2.507848 1.106213 0.000000 15 H 2.505036 3.086088 1.106934 1.770730 0.000000 16 C 3.529253 2.843876 1.548868 2.179432 2.176766 17 H 3.889034 2.772677 2.158691 2.390508 3.056950 18 H 4.336455 3.873401 2.177867 2.562787 2.420349 19 C 5.491720 5.358128 5.223588 6.327005 5.104860 20 H 6.323223 5.972764 6.066521 7.155147 6.067966 21 H 5.099736 5.173469 5.277390 6.355141 5.143765 22 C 6.279870 6.398388 5.780235 6.870667 5.392913 23 H 6.631123 6.970451 6.411989 7.488683 5.929813 24 H 7.250356 7.206495 6.581867 7.664760 6.246505 25 C 5.830720 6.097624 4.985423 6.008649 4.413418 26 H 5.056681 5.599367 4.446977 5.440868 3.745967 27 H 6.753642 7.122923 5.845385 6.808712 5.158560 28 C 5.676680 5.611646 4.322167 5.284996 3.926583 29 H 5.224924 5.309950 3.677701 4.534315 3.142998 30 H 6.732913 6.584250 5.233736 6.124964 4.850026 16 17 18 19 20 16 C 0.000000 17 H 1.110600 0.000000 18 H 1.102917 1.769270 0.000000 19 C 4.934555 5.663895 5.473009 0.000000 20 H 5.621036 6.217254 6.189107 1.107771 0.000000 21 H 5.292263 6.011437 5.943569 1.108329 1.769212 22 C 5.486262 6.376988 5.754537 1.543777 2.193361 23 H 6.327946 7.251313 6.620093 2.178490 2.759136 24 H 6.074068 6.904822 6.260152 2.173541 2.329036 25 C 4.718353 5.732095 4.755975 2.575893 3.450899 26 H 4.524753 5.587655 4.635237 2.866782 3.911892 27 H 5.578379 6.615000 5.448732 3.514956 4.276159 28 C 3.653067 4.606924 3.526210 3.115769 3.848713 29 H 3.149041 4.184730 2.822235 3.914059 4.762900 30 H 4.386534 5.254623 4.067707 3.846789 4.387483 21 22 23 24 25 21 H 0.000000 22 C 2.198982 0.000000 23 H 2.347121 1.105334 0.000000 24 H 3.017326 1.105989 1.770904 0.000000 25 C 3.165942 1.541529 2.172136 2.172256 0.000000 26 H 3.096768 2.163711 2.452665 3.073599 1.108056 27 H 4.084330 2.166701 2.491496 2.462516 1.105927 28 C 3.918014 2.628323 3.557634 2.935384 1.554596 29 H 4.540375 3.500739 4.295059 3.962247 2.169619 30 H 4.765945 3.141108 4.065148 3.075674 2.184842 26 27 28 29 30 26 H 0.000000 27 H 1.771156 0.000000 28 C 2.172252 2.177272 0.000000 29 H 2.310032 2.655998 1.107868 0.000000 30 H 3.023725 2.341801 1.103809 1.769211 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): 1.7068131 0.6964758 0.6113779 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 418.4611120637 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.373958977895E-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=8.20D-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=2.71D-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 -0.000481269 0.009088893 0.000885320 2 6 -0.000987352 0.002635444 -0.002195156 3 6 0.007007884 0.002001812 -0.002601101 4 1 -0.000127736 0.000768611 -0.000115573 5 6 -0.018572857 -0.001211972 -0.004930854 6 1 -0.001689769 -0.000395864 -0.000367935 7 6 -0.004080651 0.006619413 0.002665610 8 1 -0.000787280 0.000542280 0.000203666 9 1 -0.000432479 0.000777458 0.000217763 10 6 -0.000940817 -0.002431359 0.002587756 11 1 -0.000362267 -0.000472147 0.000169070 12 1 -0.000174470 -0.000477526 0.000190009 13 6 0.007008931 -0.002674427 0.002226189 14 1 0.000645423 -0.000636499 0.000445331 15 1 0.000376475 0.000160152 0.000003303 16 6 0.013392889 -0.003804232 -0.002784018 17 1 0.001213996 -0.000888484 -0.000196551 18 1 0.001505174 -0.000141859 -0.000528086 19 6 0.002309650 -0.001763699 -0.001088730 20 1 0.000094787 -0.000189303 -0.000026026 21 1 0.000442217 -0.000090038 -0.000172690 22 6 0.001773262 -0.003575925 0.000741595 23 1 0.000316220 -0.000455376 0.000012786 24 1 0.000046271 -0.000431878 0.000085196 25 6 -0.002960595 -0.001258980 0.002302964 26 1 -0.000208636 0.000093417 0.000298272 27 1 -0.000457076 -0.000276197 0.000070856 28 6 -0.004561612 -0.001022453 0.001145004 29 1 0.000560240 -0.001033729 -0.000463810 30 1 0.000131446 0.000544466 0.001219840 ------------------------------------------------------------------- Cartesian Forces: Max 0.018572857 RMS 0.003253561 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 = 0.001973842 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 = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 4.03373 # 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 -0.488352 0.595551 0.573162 2 6 0 0.837100 0.467182 0.764966 3 6 0 -0.852920 -0.823531 0.950971 4 1 0 -1.034414 -0.941468 2.042863 5 6 0 0.784315 -1.055148 0.816662 6 1 0 1.202609 -1.552915 1.697739 7 6 0 -1.291684 1.596301 -0.143951 8 1 0 -1.319488 2.557401 0.406928 9 1 0 -0.776254 1.817333 -1.107590 10 6 0 -2.713712 1.096799 -0.429372 11 1 0 -3.166708 1.706153 -1.233526 12 1 0 -3.345718 1.246617 0.466690 13 6 0 -2.720408 -0.386559 -0.827488 14 1 0 -3.756108 -0.700646 -1.056925 15 1 0 -2.142577 -0.515457 -1.762817 16 6 0 -2.135331 -1.322839 0.258168 17 1 0 -2.906103 -1.433865 1.050338 18 1 0 -1.988146 -2.329141 -0.168757 19 6 0 2.014827 1.317886 0.557150 20 1 0 2.529945 1.536818 1.513138 21 1 0 1.715991 2.300646 0.140523 22 6 0 2.959657 0.573312 -0.409678 23 1 0 3.457013 1.301996 -1.075623 24 1 0 3.762313 0.083641 0.172625 25 6 0 2.236380 -0.484767 -1.265914 26 1 0 1.550479 0.038238 -1.961520 27 1 0 2.983127 -1.001350 -1.897398 28 6 0 1.417291 -1.554875 -0.490786 29 1 0 0.610487 -1.917220 -1.157533 30 1 0 2.061981 -2.426744 -0.282871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345396 0.000000 3 C 1.513091 2.134644 0.000000 4 H 2.195594 2.668310 1.113138 0.000000 5 C 2.098518 1.524121 1.658982 2.196421 0.000000 6 H 2.956337 2.254873 2.305398 2.344621 1.095007 7 C 1.470066 2.575415 2.692018 3.359853 3.501818 8 H 2.137119 3.024579 3.456063 3.872936 4.200521 9 H 2.097753 2.816432 3.349286 4.195591 3.793319 10 C 2.491697 3.798833 3.009247 3.617529 4.291814 11 H 3.416307 4.643221 4.065089 4.721366 5.238190 12 H 2.932535 4.265261 3.276292 3.551642 4.741073 13 C 2.812194 3.990068 2.615602 3.374820 3.928527 14 H 3.874989 5.077467 3.532032 4.132106 4.924575 15 H 3.070439 4.029112 3.020392 3.986566 3.938486 16 C 2.547936 3.506617 1.540734 2.131337 2.984611 17 H 3.192451 4.207967 2.144281 2.175036 3.717151 18 H 3.369518 4.083292 2.193032 2.779659 3.206345 19 C 2.605365 1.467626 3.600657 4.075523 2.685665 20 H 3.298432 2.137664 4.163059 4.373461 3.201654 21 H 2.820222 2.126962 4.125119 4.657780 3.547750 22 C 3.585420 2.428230 4.282321 4.925659 2.981259 23 H 4.333989 3.308871 5.215407 5.910245 4.034871 24 H 4.300074 3.009127 4.767511 5.249498 3.252706 25 C 3.460268 2.643609 3.817475 4.674898 2.602105 26 H 3.300310 2.850725 3.873187 4.865859 3.082336 27 H 4.550267 3.721586 4.781222 5.627600 3.493393 28 C 3.063950 2.449949 2.787002 3.578617 1.536166 29 H 3.242957 3.071274 2.789893 3.728314 2.161210 30 H 4.046141 3.312567 3.548141 4.147619 2.173173 6 7 8 9 10 6 H 0.000000 7 C 4.419376 0.000000 8 H 4.992180 1.108131 0.000000 9 H 4.810857 1.114955 1.771036 0.000000 10 C 5.184897 1.533993 2.185548 2.175521 0.000000 11 H 6.189085 2.171396 2.613032 2.396349 1.105976 12 H 5.480889 2.171225 2.413987 3.066956 1.106708 13 C 4.809077 2.537757 3.486153 2.952174 1.535869 14 H 5.736149 3.490398 4.323755 3.901578 2.170534 15 H 4.923620 2.793613 3.850679 2.781739 2.168788 16 C 3.642409 3.065097 3.967870 3.684164 2.581062 17 H 4.161108 3.635187 4.342986 4.445582 2.937824 18 H 3.777201 3.986825 4.965562 4.420784 3.511614 19 C 3.194079 3.391470 3.560424 3.288000 4.835410 20 H 3.367841 4.165852 4.133210 4.228222 5.609180 21 H 4.187889 3.102117 3.057944 2.828898 4.625613 22 C 3.471205 4.380755 4.786913 3.998963 5.697503 23 H 4.574319 4.848170 5.156449 4.264639 6.207866 24 H 3.399467 5.285002 5.656773 5.024265 6.582385 25 C 3.315549 4.246985 4.969646 3.794825 5.263513 26 H 4.005367 3.716047 4.493600 3.050912 4.653102 27 H 4.049627 5.300602 6.040457 4.764632 6.245903 28 C 2.199031 4.169982 5.020624 4.069874 4.909209 29 H 2.938691 4.121945 5.118063 3.984022 4.545858 30 H 2.329145 5.239395 6.062331 5.171840 5.936671 11 12 13 14 15 11 H 0.000000 12 H 1.770297 0.000000 13 C 2.177957 2.175586 0.000000 14 H 2.484203 2.506323 1.106330 0.000000 15 H 2.502908 3.085961 1.106952 1.770892 0.000000 16 C 3.530394 2.847915 1.548413 2.177961 2.176304 17 H 3.891486 2.778289 2.158138 2.387608 3.056187 18 H 4.336628 3.877221 2.178017 2.562524 2.419571 19 C 5.495960 5.361781 5.219656 6.323243 5.101706 20 H 6.326507 5.975172 6.061693 7.150240 6.064337 21 H 5.107072 5.180565 5.276339 6.354958 5.142148 22 C 6.284458 6.401493 5.775730 6.866105 5.389731 23 H 6.637919 6.975597 6.408847 7.485990 5.927123 24 H 7.254043 7.208543 6.576244 7.658561 6.242803 25 C 5.830484 6.095853 4.977109 6.000017 4.407168 26 H 5.056063 5.597243 4.439252 5.433609 3.739616 27 H 6.752168 7.120151 5.835494 6.798096 5.150442 28 C 5.674418 5.608152 4.312642 5.273924 3.920601 29 H 5.234674 5.319729 3.680585 4.534018 3.148121 30 H 6.732294 6.580170 5.227830 6.117903 4.849904 16 17 18 19 20 16 C 0.000000 17 H 1.110833 0.000000 18 H 1.102984 1.769281 0.000000 19 C 4.928146 5.659586 5.463656 0.000000 20 H 5.614035 6.212066 6.179608 1.107787 0.000000 21 H 5.289249 6.011496 5.937272 1.108466 1.769187 22 C 5.477253 6.369265 5.741344 1.543324 2.193221 23 H 6.320053 7.245267 6.607368 2.178555 2.759761 24 H 6.063638 6.894997 6.245465 2.173690 2.329684 25 C 4.705003 5.719348 4.738364 2.573365 3.449075 26 H 4.512731 5.576693 4.619562 2.863008 3.908752 27 H 5.563131 6.599943 5.428147 3.513014 4.275445 28 C 3.638117 4.591453 3.507163 3.115762 3.848672 29 H 3.145952 4.180278 2.810738 3.921507 4.769401 30 H 4.373643 5.238809 4.052910 3.837983 4.376581 21 22 23 24 25 21 H 0.000000 22 C 2.198433 0.000000 23 H 2.346801 1.105363 0.000000 24 H 3.017213 1.105943 1.770796 0.000000 25 C 3.163446 1.541363 2.172251 2.172775 0.000000 26 H 3.092647 2.163400 2.452910 3.073898 1.108090 27 H 4.081903 2.166431 2.491041 2.463602 1.106011 28 C 3.918266 2.629572 3.558681 2.936661 1.554626 29 H 4.549448 3.504374 4.297996 3.963177 2.169608 30 H 4.758906 3.134045 4.059319 3.066046 2.183590 26 27 28 29 30 26 H 0.000000 27 H 1.771253 0.000000 28 C 2.172282 2.176417 0.000000 29 H 2.313827 2.648705 1.107600 0.000000 30 H 3.025828 2.342425 1.104088 1.769600 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): 1.7065475 0.6981325 0.6120742 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 418.6012046985 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.357986148750E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=2.67D-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=1.04D-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 -0.000523343 0.008355764 0.000754042 2 6 -0.000950471 0.002368401 -0.002119190 3 6 0.004523129 0.003036908 -0.002067944 4 1 -0.000125857 0.000709274 -0.000098344 5 6 -0.014276763 -0.000516665 -0.004331513 6 1 -0.001322550 -0.000278461 -0.000320561 7 6 -0.004032085 0.006413916 0.002699816 8 1 -0.000783421 0.000496283 0.000249733 9 1 -0.000435974 0.000800265 0.000232867 10 6 -0.000980488 -0.002483979 0.002583730 11 1 -0.000369398 -0.000457231 0.000189562 12 1 -0.000164361 -0.000501661 0.000200995 13 6 0.006603069 -0.002580908 0.001775591 14 1 0.000620178 -0.000592383 0.000333634 15 1 0.000398262 0.000166893 0.000002128 16 6 0.011925418 -0.003783945 -0.002983263 17 1 0.001030833 -0.001012056 -0.000303386 18 1 0.001527584 -0.000104516 -0.000573123 19 6 0.002226813 -0.001760441 -0.000881128 20 1 0.000094925 -0.000204118 -0.000010830 21 1 0.000440255 -0.000090671 -0.000148367 22 6 0.001594267 -0.003759299 0.000778963 23 1 0.000302084 -0.000468261 0.000022106 24 1 0.000026351 -0.000455985 0.000085127 25 6 -0.002989549 -0.001398067 0.001986274 26 1 -0.000226634 0.000086455 0.000293255 27 1 -0.000455160 -0.000258517 0.000030861 28 6 -0.004192517 -0.001244800 0.000930712 29 1 0.000439811 -0.000923655 -0.000342971 30 1 0.000075594 0.000441462 0.001031224 ------------------------------------------------------------------- Cartesian Forces: Max 0.014276763 RMS 0.002811215 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 = 0.002031521 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 = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.20891 # 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 -0.488877 0.603266 0.573817 2 6 0 0.836212 0.469375 0.762943 3 6 0 -0.849485 -0.820188 0.949252 4 1 0 -1.035962 -0.933544 2.041945 5 6 0 0.772328 -1.055295 0.812833 6 1 0 1.189283 -1.555388 1.694367 7 6 0 -1.295552 1.602372 -0.141311 8 1 0 -1.328468 2.562860 0.410118 9 1 0 -0.781267 1.826667 -1.104827 10 6 0 -2.714681 1.094377 -0.426877 11 1 0 -3.171011 1.701046 -1.231234 12 1 0 -3.347569 1.240702 0.469095 13 6 0 -2.714253 -0.388992 -0.826017 14 1 0 -3.749191 -0.707185 -1.053801 15 1 0 -2.137846 -0.513485 -1.762857 16 6 0 -2.124520 -1.326477 0.255183 17 1 0 -2.895365 -1.446184 1.046321 18 1 0 -1.970485 -2.330210 -0.175671 19 6 0 2.016944 1.316199 0.556383 20 1 0 2.531044 1.534380 1.513097 21 1 0 1.721066 2.299638 0.138944 22 6 0 2.961105 0.569588 -0.408914 23 1 0 3.460434 1.296543 -1.075312 24 1 0 3.762482 0.078232 0.173617 25 6 0 2.233500 -0.486180 -1.264174 26 1 0 1.547759 0.039193 -1.958200 27 1 0 2.977935 -1.004206 -1.897329 28 6 0 1.413455 -1.556149 -0.489975 29 1 0 0.614591 -1.927231 -1.160998 30 1 0 2.062738 -2.422535 -0.272090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345197 0.000000 3 C 1.515655 2.130553 0.000000 4 H 2.194650 2.666283 1.114272 0.000000 5 C 2.097282 1.526823 1.644434 2.189852 0.000000 6 H 2.954935 2.256519 2.291788 2.336497 1.095923 7 C 1.469811 2.577940 2.693901 3.356317 3.499958 8 H 2.138158 3.031997 3.459061 3.869530 4.203161 9 H 2.097629 2.819050 3.351080 4.193544 3.794309 10 C 2.489334 3.796727 3.006368 3.609106 4.279860 11 H 3.414260 4.642368 4.062096 4.713088 5.227384 12 H 2.930770 4.264424 3.273873 3.541854 4.728986 13 C 2.810055 3.983389 2.610531 3.367255 3.909736 14 H 3.872476 5.070579 3.526087 4.122681 4.904043 15 H 3.070225 4.023767 3.018191 3.983355 3.923882 16 C 2.549660 3.499834 1.537457 2.128819 2.962472 17 H 3.196043 4.204086 2.141710 2.170587 3.695847 18 H 3.370784 4.073846 2.191407 2.782415 3.182071 19 C 2.605325 1.467619 3.596514 4.072896 2.690505 20 H 3.296838 2.137621 4.158111 4.369653 3.207782 21 H 2.819688 2.126547 4.122820 4.655759 3.551029 22 C 3.587376 2.428675 4.277463 4.923684 2.987249 23 H 4.335587 3.309068 5.211028 5.908313 4.040068 24 H 4.302310 3.010541 4.762248 5.247801 3.261058 25 C 3.460699 2.640966 3.809936 4.671182 2.602474 26 H 3.298057 2.845343 3.865048 4.860350 3.078607 27 H 4.550749 3.719606 4.773472 5.624434 3.494609 28 C 3.068158 2.450665 2.780991 3.577416 1.535971 29 H 3.260467 3.081296 2.796823 3.737725 2.163600 30 H 4.047440 3.307387 3.541220 4.144128 2.170614 6 7 8 9 10 6 H 0.000000 7 C 4.417643 0.000000 8 H 4.994831 1.108014 0.000000 9 H 4.812156 1.114971 1.771007 0.000000 10 C 5.173187 1.534124 2.185998 2.175766 0.000000 11 H 6.178646 2.171408 2.613756 2.396380 1.106017 12 H 5.468312 2.171215 2.414196 3.067000 1.106673 13 C 4.790658 2.539107 3.487385 2.953525 1.536130 14 H 5.714928 3.490994 4.323904 3.902766 2.169993 15 H 4.909964 2.795661 3.852377 2.783814 2.168594 16 C 3.620075 3.069618 3.972989 3.687312 2.583414 17 H 4.137178 3.641918 4.351132 4.450663 2.942347 18 H 3.752537 3.990228 4.969655 4.422352 3.513507 19 C 3.197818 3.397249 3.573142 3.293961 4.837798 20 H 3.373403 4.169475 4.143690 4.232063 5.610235 21 H 4.190866 3.108811 3.072862 2.834138 4.631270 22 C 3.475437 4.388323 4.800456 4.008726 5.700024 23 H 4.578510 4.856469 5.171426 4.274802 6.212358 24 H 3.406280 5.292059 5.669840 5.033597 6.583828 25 C 3.314598 4.251715 4.978706 3.803087 5.261533 26 H 4.001555 3.718740 4.500056 3.057396 4.650458 27 H 4.050106 5.304766 6.049246 4.772159 6.242769 28 C 2.195815 4.175708 5.029368 4.079006 4.906198 29 H 2.936264 4.140834 5.138560 4.005412 4.555557 30 H 2.319875 5.243576 6.067936 5.180496 5.934338 11 12 13 14 15 11 H 0.000000 12 H 1.770369 0.000000 13 C 2.177403 2.175847 0.000000 14 H 2.483012 2.504951 1.106449 0.000000 15 H 2.500840 3.085808 1.106983 1.771076 0.000000 16 C 3.531356 2.851669 1.547791 2.176355 2.175688 17 H 3.894649 2.785146 2.157801 2.384460 3.055362 18 H 4.336646 3.881173 2.178180 2.563029 2.418193 19 C 5.500778 5.365754 5.215643 6.319422 5.097931 20 H 6.330289 5.977815 6.056727 7.145273 6.060046 21 H 5.115478 5.188584 5.275598 6.355103 5.140206 22 C 6.289614 6.404737 5.770835 6.861057 5.385676 23 H 6.645600 6.981205 6.405461 7.482919 5.923653 24 H 7.258130 7.210511 6.570058 7.651710 6.238103 25 C 5.830419 6.093823 4.968067 5.990467 4.399784 26 H 5.055395 5.594607 4.430567 5.425191 3.731930 27 H 6.750675 7.116992 5.824706 6.786309 5.141022 28 C 5.672399 5.604422 4.302691 5.262276 3.913964 29 H 5.244055 5.328388 3.682336 4.532395 3.152273 30 H 6.731716 6.575720 5.221281 6.109994 4.848894 16 17 18 19 20 16 C 0.000000 17 H 1.111049 0.000000 18 H 1.103106 1.769228 0.000000 19 C 4.922010 5.656994 5.452687 0.000000 20 H 5.607238 6.208668 6.168530 1.107792 0.000000 21 H 5.286847 6.013813 5.929758 1.108581 1.769175 22 C 5.468059 6.362333 5.725715 1.542940 2.193149 23 H 6.312065 7.240170 6.592237 2.178641 2.760470 24 H 6.052822 6.885665 6.228123 2.173931 2.330454 25 C 4.691150 5.706597 4.717922 2.570971 3.447380 26 H 4.499973 5.565505 4.601035 2.859022 3.905424 27 H 5.547271 6.584533 5.404560 3.511194 4.274943 28 C 3.622882 4.575831 3.485543 3.115999 3.848723 29 H 3.141529 4.174142 2.795690 3.928846 4.775597 30 H 4.360332 5.222476 4.035432 3.829700 4.366163 21 22 23 24 25 21 H 0.000000 22 C 2.197936 0.000000 23 H 2.346492 1.105387 0.000000 24 H 3.017156 1.105884 1.770688 0.000000 25 C 3.161031 1.541273 2.172357 2.173382 0.000000 26 H 3.088311 2.163135 2.453314 3.074275 1.108120 27 H 4.079402 2.166216 2.490374 2.464955 1.106083 28 C 3.918834 2.630693 3.559578 2.937598 1.554571 29 H 4.558570 3.507971 4.301033 3.963874 2.169825 30 H 4.752327 3.127073 4.053426 3.056406 2.182398 26 27 28 29 30 26 H 0.000000 27 H 1.771381 0.000000 28 C 2.172288 2.175520 0.000000 29 H 2.318007 2.641884 1.107320 0.000000 30 H 3.027916 2.343213 1.104386 1.769919 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): 1.7062401 0.6997440 0.6127254 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 418.7326992310 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.343977463655E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=8.17D-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 -0.000542023 0.007595645 0.000598976 2 6 -0.000891998 0.002189359 -0.002065778 3 6 0.002608845 0.003803417 -0.001480565 4 1 -0.000141520 0.000668775 -0.000076270 5 6 -0.010585053 0.000166465 -0.003604883 6 1 -0.000999833 -0.000158223 -0.000260743 7 6 -0.003963016 0.006115751 0.002750480 8 1 -0.000773408 0.000442038 0.000298410 9 1 -0.000436623 0.000815364 0.000250084 10 6 -0.001014977 -0.002511731 0.002564290 11 1 -0.000372063 -0.000432220 0.000212597 12 1 -0.000152032 -0.000524030 0.000211629 13 6 0.006108510 -0.002440037 0.001266689 14 1 0.000586965 -0.000539556 0.000211543 15 1 0.000415910 0.000176241 -0.000001856 16 6 0.010438817 -0.003736307 -0.003167055 17 1 0.000861245 -0.001113710 -0.000404248 18 1 0.001528488 -0.000060007 -0.000614744 19 6 0.002148009 -0.001718709 -0.000714038 20 1 0.000095422 -0.000218145 0.000002078 21 1 0.000441240 -0.000086370 -0.000125090 22 6 0.001398876 -0.003923861 0.000791377 23 1 0.000290691 -0.000478904 0.000033195 24 1 0.000001482 -0.000480855 0.000086326 25 6 -0.002951227 -0.001518600 0.001611659 26 1 -0.000241840 0.000077633 0.000283657 27 1 -0.000446741 -0.000234530 -0.000016469 28 6 -0.003750504 -0.001410072 0.000750860 29 1 0.000314873 -0.000797455 -0.000229623 30 1 0.000023486 0.000332635 0.000837513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010585053 RMS 0.002445169 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 = 0.001922080 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 = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 4.38406 # 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 -0.489475 0.611120 0.574377 2 6 0 0.835285 0.471700 0.760716 3 6 0 -0.847376 -0.815771 0.947949 4 1 0 -1.037958 -0.925090 2.041197 5 6 0 0.762451 -1.054755 0.809351 6 1 0 1.178123 -1.556648 1.691404 7 6 0 -1.299820 1.608827 -0.138282 8 1 0 -1.338402 2.568271 0.414345 9 1 0 -0.786889 1.837305 -1.101505 10 6 0 -2.715808 1.091638 -0.424101 11 1 0 -3.175861 1.695691 -1.228356 12 1 0 -3.349494 1.233784 0.471940 13 6 0 -2.707896 -0.391551 -0.824929 14 1 0 -3.741874 -0.713832 -1.051868 15 1 0 -2.132335 -0.511132 -1.762981 16 6 0 -2.113913 -1.330483 0.251642 17 1 0 -2.885373 -1.461138 1.040666 18 1 0 -1.950750 -2.330896 -0.183971 19 6 0 2.019247 1.314367 0.555674 20 1 0 2.532297 1.531471 1.513196 21 1 0 1.726803 2.298598 0.137448 22 6 0 2.962520 0.565238 -0.408057 23 1 0 3.464164 1.290293 -1.074816 24 1 0 3.762332 0.071829 0.174758 25 6 0 2.230335 -0.487888 -1.262636 26 1 0 1.544529 0.040143 -1.954624 27 1 0 2.972242 -1.007097 -1.897878 28 6 0 1.409624 -1.557718 -0.489222 29 1 0 0.617659 -1.936795 -1.163487 30 1 0 2.062913 -2.419141 -0.262380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345046 0.000000 3 C 1.517783 2.126967 0.000000 4 H 2.193704 2.664525 1.115107 0.000000 5 C 2.097062 1.528966 1.633360 2.185344 0.000000 6 H 2.954293 2.257857 2.281287 2.330715 1.096676 7 C 1.469681 2.580684 2.695047 3.352528 3.499377 8 H 2.139329 3.039818 3.460864 3.865293 4.206653 9 H 2.097752 2.822089 3.353018 4.191711 3.796818 10 C 2.486849 3.794519 3.001960 3.600010 4.269273 11 H 3.412157 4.641536 4.057781 4.704158 5.217998 12 H 2.928807 4.263395 3.269228 3.530794 4.717981 13 C 2.807989 3.976633 2.604725 3.359768 3.892816 14 H 3.870177 5.063727 3.519627 4.113739 4.885622 15 H 3.069476 4.017682 3.015470 3.980049 3.910524 16 C 2.552015 3.493535 1.534238 2.127095 2.942878 17 H 3.201875 4.202086 2.139749 2.168260 3.677672 18 H 3.371331 4.063123 2.189584 2.785831 3.158588 19 C 2.605493 1.467616 3.592896 4.070436 2.693814 20 H 3.295381 2.137567 4.153462 4.365799 3.211903 21 H 2.819642 2.126223 4.120996 4.654066 3.553366 22 C 3.589367 2.428973 4.273318 4.921763 2.991114 23 H 4.337323 3.309120 5.207347 5.906485 4.043339 24 H 4.304461 3.011784 4.757632 5.245972 3.266678 25 C 3.461184 2.638356 3.803485 4.667782 2.601759 26 H 3.295305 2.839426 3.857296 4.854637 3.074086 27 H 4.551280 3.717734 4.767055 5.621809 3.494930 28 C 3.072731 2.451682 2.776688 3.576855 1.535609 29 H 3.276857 3.090432 2.803781 3.746281 2.165883 30 H 4.049361 3.303144 3.536308 4.141745 2.168261 6 7 8 9 10 6 H 0.000000 7 C 4.416807 0.000000 8 H 4.997873 1.107889 0.000000 9 H 4.814616 1.114943 1.770955 0.000000 10 C 5.162507 1.534340 2.186478 2.176149 0.000000 11 H 6.169270 2.171483 2.614597 2.396526 1.106054 12 H 5.456456 2.171219 2.414263 3.067069 1.106641 13 C 4.773943 2.540803 3.488820 2.955429 1.536416 14 H 5.695810 3.491849 4.324194 3.904190 2.169475 15 H 4.897449 2.797670 3.854063 2.786204 2.168389 16 C 3.600217 3.074790 3.978464 3.691460 2.585648 17 H 4.116379 3.650834 4.361369 4.457831 2.948043 18 H 3.729120 3.993397 4.973409 4.423838 3.515212 19 C 3.200016 3.403599 3.586929 3.300622 4.840487 20 H 3.376689 4.173546 4.155086 4.236412 5.611522 21 H 4.192702 3.116450 3.089479 2.840149 4.637768 22 C 3.477674 4.396522 4.815228 4.019589 5.702698 23 H 4.580724 4.865604 5.188012 4.286186 6.217311 24 H 3.410321 5.299598 5.683934 5.043923 6.585206 25 C 3.312967 4.257038 4.988813 3.812626 5.259503 26 H 3.997189 3.721584 4.507187 3.064818 4.647431 27 H 4.050163 5.309402 6.058984 4.780784 6.239440 28 C 2.192880 4.182255 5.039034 4.089711 4.903317 29 H 2.934116 4.159232 5.158620 4.027459 4.564001 30 H 2.311714 5.248609 6.074634 5.190648 5.931939 11 12 13 14 15 11 H 0.000000 12 H 1.770456 0.000000 13 C 2.176770 2.176059 0.000000 14 H 2.481394 2.503829 1.106560 0.000000 15 H 2.498968 3.085625 1.107028 1.771266 0.000000 16 C 3.532118 2.854935 1.547066 2.174777 2.174943 17 H 3.898515 2.793110 2.157767 2.381336 3.054507 18 H 4.336479 3.885055 2.178338 2.564424 2.416151 19 C 5.506117 5.369999 5.211728 6.315719 5.093549 20 H 6.334520 5.980660 6.051816 7.140460 6.055110 21 H 5.124943 5.197548 5.275380 6.355756 5.138012 22 C 6.295280 6.408032 5.765662 6.855612 5.380701 23 H 6.654162 6.987245 6.401982 7.479574 5.919418 24 H 7.262519 7.212248 6.563379 7.644277 6.232317 25 C 5.830622 6.091584 4.958527 5.980196 4.391329 26 H 5.054739 5.591462 4.421051 5.415672 3.722896 27 H 6.749259 7.113503 5.813268 6.773558 5.130388 28 C 5.670773 5.600493 4.292624 5.250395 3.906824 29 H 5.252615 5.335307 3.682625 4.529198 3.155056 30 H 6.731249 6.570938 5.214231 6.101387 4.846896 16 17 18 19 20 16 C 0.000000 17 H 1.111207 0.000000 18 H 1.103271 1.769106 0.000000 19 C 4.916369 5.656319 5.440211 0.000000 20 H 5.600854 6.207265 6.155970 1.107792 0.000000 21 H 5.285298 6.018604 5.921142 1.108669 1.769176 22 C 5.458858 6.356324 5.707716 1.542640 2.193151 23 H 6.304197 7.236177 6.574793 2.178729 2.761222 24 H 6.041741 6.876900 6.208146 2.174245 2.331299 25 C 4.677124 5.694109 4.694855 2.568839 3.445901 26 H 4.486694 5.554245 4.579739 2.854926 3.901990 27 H 5.531182 6.569082 5.378268 3.509603 4.274729 28 C 3.607745 4.560360 3.461661 3.116460 3.848787 29 H 3.135553 4.166026 2.776957 3.935737 4.781145 30 H 4.346869 5.205884 4.015398 3.822330 4.356642 21 22 23 24 25 21 H 0.000000 22 C 2.197524 0.000000 23 H 2.346207 1.105404 0.000000 24 H 3.017163 1.105814 1.770591 0.000000 25 C 3.158842 1.541257 2.172450 2.174029 0.000000 26 H 3.083928 2.162936 2.453964 3.074724 1.108149 27 H 4.076922 2.166079 2.489462 2.466606 1.106136 28 C 3.919757 2.631542 3.560228 2.937946 1.554436 29 H 4.567406 3.511298 4.304016 3.964144 2.170227 30 H 4.746567 3.120422 4.047648 3.046973 2.181348 26 27 28 29 30 26 H 0.000000 27 H 1.771524 0.000000 28 C 2.172272 2.174688 0.000000 29 H 2.322342 2.635854 1.107042 0.000000 30 H 3.029933 2.344270 1.104669 1.770144 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): 1.7058656 0.7012646 0.6133172 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 418.8510715833 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000122 -0.000353 0.000083 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) = 0.331524754084E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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= 31 RMS=3.08D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.51D-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 -0.000540289 0.006849020 0.000430403 2 6 -0.000819726 0.002105687 -0.002028178 3 6 0.001307585 0.004242328 -0.000926735 4 1 -0.000164532 0.000636359 -0.000054970 5 6 -0.007680491 0.000780402 -0.002823962 6 1 -0.000734270 -0.000043515 -0.000194980 7 6 -0.003884562 0.005738097 0.002809753 8 1 -0.000757840 0.000382016 0.000346733 9 1 -0.000435615 0.000821394 0.000268033 10 6 -0.001050086 -0.002510366 0.002530315 11 1 -0.000370972 -0.000398682 0.000236542 12 1 -0.000138868 -0.000542912 0.000221030 13 6 0.005572415 -0.002260367 0.000742514 14 1 0.000549499 -0.000484154 0.000091657 15 1 0.000426892 0.000188004 -0.000008871 16 6 0.009088136 -0.003636582 -0.003317859 17 1 0.000722916 -0.001178962 -0.000489285 18 1 0.001506199 -0.000010720 -0.000646327 19 6 0.002083591 -0.001640779 -0.000599232 20 1 0.000097419 -0.000229640 0.000011042 21 1 0.000445127 -0.000077916 -0.000105032 22 6 0.001206376 -0.004056488 0.000774616 23 1 0.000283602 -0.000487066 0.000044831 24 1 -0.000026386 -0.000504612 0.000088602 25 6 -0.002858473 -0.001613891 0.001221717 26 1 -0.000252197 0.000067161 0.000269754 27 1 -0.000433946 -0.000209567 -0.000064144 28 6 -0.003313099 -0.001487979 0.000642203 29 1 0.000195505 -0.000666369 -0.000131479 30 1 -0.000023909 0.000230101 0.000661312 ------------------------------------------------------------------- Cartesian Forces: Max 0.009088136 RMS 0.002163104 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 = 0.000000143 at pt 33 Maximum DWI gradient std dev = 0.001790990 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 = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 4.55921 # 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 -0.490122 0.618911 0.574793 2 6 0 0.834351 0.474215 0.758301 3 6 0 -0.846293 -0.810563 0.947118 4 1 0 -1.040479 -0.916225 2.040648 5 6 0 0.754571 -1.053493 0.806432 6 1 0 1.169175 -1.556503 1.689082 7 6 0 -1.304433 1.615458 -0.134870 8 1 0 -1.349106 2.573385 0.419686 9 1 0 -0.793057 1.849061 -1.097611 10 6 0 -2.717097 1.088636 -0.421088 11 1 0 -3.181180 1.690311 -1.224852 12 1 0 -3.351447 1.225920 0.475212 13 6 0 -2.701526 -0.394142 -0.824343 14 1 0 -3.734341 -0.720394 -1.051351 15 1 0 -2.126154 -0.508359 -1.763248 16 6 0 -2.103690 -1.334734 0.247574 17 1 0 -2.876153 -1.478270 1.033468 18 1 0 -1.929436 -2.331069 -0.193539 19 6 0 2.021722 1.312458 0.554996 20 1 0 2.533725 1.528128 1.513401 21 1 0 1.733199 2.297602 0.136045 22 6 0 2.963862 0.560305 -0.407150 23 1 0 3.468215 1.283306 -1.074113 24 1 0 3.761770 0.064446 0.176058 25 6 0 2.226975 -0.489870 -1.261392 26 1 0 1.540857 0.041037 -1.950911 27 1 0 2.966165 -1.009961 -1.899124 28 6 0 1.405884 -1.559488 -0.488470 29 1 0 0.619498 -1.945486 -1.164913 30 1 0 2.062417 -2.416688 -0.253965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344932 0.000000 3 C 1.519499 2.123881 0.000000 4 H 2.192776 2.663218 1.115652 0.000000 5 C 2.097583 1.530547 1.625292 2.182736 0.000000 6 H 2.954206 2.258822 2.273554 2.327257 1.097263 7 C 1.469636 2.583523 2.695583 3.348428 3.499836 8 H 2.140533 3.047730 3.461518 3.860071 4.210614 9 H 2.098088 2.825432 3.355198 4.190071 3.800704 10 C 2.484318 3.792263 2.996473 3.590357 4.260047 11 H 3.410046 4.640720 4.052595 4.694691 5.210059 12 H 2.926697 4.262171 3.262783 3.518515 4.707952 13 C 2.806094 3.970042 2.598725 3.352585 3.877987 14 H 3.868209 5.057161 3.513237 4.105569 4.869563 15 H 3.068187 4.011016 3.012549 3.976766 3.898589 16 C 2.554878 3.487868 1.531393 2.126189 2.925931 17 H 3.209625 4.201876 2.138603 2.167949 3.662531 18 H 3.371104 4.051437 2.187747 2.789914 3.136246 19 C 2.605908 1.467594 3.589775 4.068325 2.695666 20 H 3.294132 2.137469 4.149056 4.362085 3.214025 21 H 2.820223 2.125998 4.119746 4.652901 3.554852 22 C 3.591330 2.429095 4.269731 4.920021 2.993007 23 H 4.339209 3.309018 5.204290 5.904912 4.044866 24 H 4.306391 3.012756 4.753358 5.244045 3.269618 25 C 3.461731 2.635909 3.798070 4.664922 2.600296 26 H 3.292110 2.833129 3.849971 4.848937 3.069069 27 H 4.551857 3.716089 4.761900 5.619945 3.494721 28 C 3.077464 2.452965 2.773825 3.576998 1.535256 29 H 3.291499 3.098366 2.810209 3.753735 2.167971 30 H 4.051809 3.300023 3.533106 4.140604 2.166380 6 7 8 9 10 6 H 0.000000 7 C 4.416659 0.000000 8 H 5.000908 1.107769 0.000000 9 H 4.818078 1.114875 1.770882 0.000000 10 C 5.152930 1.534628 2.186957 2.176663 0.000000 11 H 6.161039 2.171599 2.615496 2.396774 1.106085 12 H 5.445308 2.171222 2.414149 3.067154 1.106617 13 C 4.759277 2.542781 3.490396 2.957852 1.536712 14 H 5.679218 3.492935 4.324613 3.905816 2.169010 15 H 4.886346 2.799543 3.855664 2.788844 2.168178 16 C 3.583123 3.080375 3.984020 3.696463 2.587682 17 H 4.098857 3.661485 4.373158 4.466758 2.954664 18 H 3.707506 3.996142 4.976595 4.425178 3.516613 19 C 3.200614 3.410430 3.601489 3.307874 4.843474 20 H 3.377545 4.178023 4.167151 4.241209 5.613067 21 H 4.193349 3.125048 3.107589 2.846940 4.645119 22 C 3.477926 4.405205 4.830925 4.031385 5.705491 23 H 4.580976 4.875517 5.205988 4.298728 6.222734 24 H 3.411490 5.307422 5.698700 5.055050 6.586445 25 C 3.310882 4.262898 4.999790 3.823351 5.257531 26 H 3.992472 3.724578 4.514908 3.073145 4.644135 27 H 4.050074 5.314455 6.069498 4.790426 6.236037 28 C 2.190381 4.189407 5.049292 4.101780 4.900619 29 H 2.932361 4.176461 5.177504 4.049497 4.570781 30 H 2.305045 5.254338 6.082197 5.202123 5.929501 11 12 13 14 15 11 H 0.000000 12 H 1.770556 0.000000 13 C 2.176102 2.176198 0.000000 14 H 2.479434 2.503026 1.106653 0.000000 15 H 2.497419 3.085412 1.107087 1.771446 0.000000 16 C 3.532693 2.857562 1.546328 2.173394 2.174122 17 H 3.902942 2.801820 2.158076 2.378515 3.053661 18 H 4.336124 3.888639 2.178469 2.566670 2.413495 19 C 5.511880 5.374457 5.208083 6.312297 5.088664 20 H 6.339122 5.983678 6.047149 7.135997 6.049642 21 H 5.135365 5.207414 5.275852 6.357060 5.135692 22 C 6.301357 6.411297 5.760351 6.849899 5.374877 23 H 6.663545 6.993674 6.398587 7.476104 5.914552 24 H 7.267086 7.213624 6.556318 7.636372 6.225484 25 C 5.831180 6.089212 4.948767 5.969467 4.382000 26 H 5.054196 5.587902 4.410935 5.405247 3.712683 27 H 6.748034 7.109771 5.801475 6.760129 5.118767 28 C 5.669621 5.596371 4.282716 5.238590 3.899387 29 H 5.260016 5.340059 3.681285 4.524341 3.156254 30 H 6.730927 6.565837 5.206840 6.092261 4.843942 16 17 18 19 20 16 C 0.000000 17 H 1.111274 0.000000 18 H 1.103462 1.768921 0.000000 19 C 4.911329 5.657409 5.426532 0.000000 20 H 5.594989 6.207700 6.142218 1.107790 0.000000 21 H 5.284697 6.025670 5.911694 1.108726 1.769192 22 C 5.449763 6.351137 5.687710 1.542429 2.193220 23 H 6.296595 7.233201 6.555437 2.178804 2.761962 24 H 6.030459 6.868562 6.185864 2.174603 2.332155 25 C 4.663199 5.682009 4.669698 2.567057 3.444689 26 H 4.473120 5.542994 4.556114 2.850844 3.898548 27 H 5.515181 6.553784 5.349884 3.508320 4.274836 28 C 3.592963 4.545187 3.436085 3.117074 3.848750 29 H 3.127921 4.155809 2.754870 3.941893 4.785773 30 H 4.333430 5.189180 3.993229 3.816098 4.348250 21 22 23 24 25 21 H 0.000000 22 C 2.197224 0.000000 23 H 2.345966 1.105414 0.000000 24 H 3.017232 1.105742 1.770515 0.000000 25 C 3.156999 1.541298 2.172533 2.174655 0.000000 26 H 3.079686 2.162818 2.454937 3.075224 1.108177 27 H 4.074566 2.166039 2.488327 2.468546 1.106164 28 C 3.921007 2.632001 3.560570 2.937508 1.554246 29 H 4.575655 3.514148 4.306800 3.963824 2.170739 30 H 4.741837 3.114250 4.042135 3.037884 2.180508 26 27 28 29 30 26 H 0.000000 27 H 1.771661 0.000000 28 C 2.172241 2.174029 0.000000 29 H 2.326579 2.630802 1.106785 0.000000 30 H 3.031841 2.345674 1.104908 1.770275 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): 1.7054268 0.7026642 0.6138457 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 418.9545556291 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.320236981524E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=9.57D-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=3.31D-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 -0.000525497 0.006147511 0.000264824 2 6 -0.000743360 0.002100042 -0.001994553 3 6 0.000523325 0.004373697 -0.000475462 4 1 -0.000186469 0.000602763 -0.000038279 5 6 -0.005551925 0.001282384 -0.002071454 6 1 -0.000528720 0.000057011 -0.000130331 7 6 -0.003807161 0.005308653 0.002868197 8 1 -0.000737968 0.000320023 0.000391180 9 1 -0.000434169 0.000817907 0.000285075 10 6 -0.001091633 -0.002480565 0.002484830 11 1 -0.000367508 -0.000360275 0.000259210 12 1 -0.000126605 -0.000556882 0.000228280 13 6 0.005050261 -0.002056880 0.000249546 14 1 0.000512262 -0.000432497 -0.000013459 15 1 0.000429615 0.000201411 -0.000018577 16 6 0.007977533 -0.003472600 -0.003430027 17 1 0.000622681 -0.001201068 -0.000552334 18 1 0.001462408 0.000038325 -0.000663609 19 6 0.002037494 -0.001535508 -0.000540215 20 1 0.000101258 -0.000237079 0.000015080 21 1 0.000450796 -0.000067048 -0.000090076 22 6 0.001035801 -0.004147877 0.000730555 23 1 0.000281117 -0.000492899 0.000055324 24 1 -0.000054371 -0.000524949 0.000091377 25 6 -0.002734933 -0.001681546 0.000862947 26 1 -0.000256359 0.000055635 0.000252428 27 1 -0.000419352 -0.000189068 -0.000104697 28 6 -0.002943289 -0.001470731 0.000617870 29 1 0.000090675 -0.000542175 -0.000051614 30 1 -0.000065907 0.000144284 0.000517963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977533 RMS 0.001953380 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 = 0.001891888 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 = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 4.73441 # 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 -0.490797 0.626475 0.575039 2 6 0 0.833436 0.476966 0.755734 3 6 0 -0.845887 -0.804908 0.946723 4 1 0 -1.043500 -0.907184 2.040266 5 6 0 0.748378 -1.051560 0.804193 6 1 0 1.162237 -1.554946 1.687526 7 6 0 -1.309333 1.622063 -0.131103 8 1 0 -1.360368 2.577999 0.426120 9 1 0 -0.799698 1.861674 -1.093174 10 6 0 -2.718552 1.085439 -0.417890 11 1 0 -3.186877 1.685094 -1.220734 12 1 0 -3.353402 1.217234 0.478861 13 6 0 -2.695274 -0.396674 -0.824310 14 1 0 -3.726737 -0.726762 -1.052247 15 1 0 -2.119477 -0.505146 -1.763714 16 6 0 -2.093886 -1.339076 0.243043 17 1 0 -2.867548 -1.496865 1.024978 18 1 0 -1.907144 -2.330663 -0.204115 19 6 0 2.024351 1.310539 0.554305 20 1 0 2.535344 1.524431 1.513650 21 1 0 1.740210 2.296708 0.134706 22 6 0 2.965114 0.554874 -0.406239 23 1 0 3.472596 1.275673 -1.073214 24 1 0 3.760755 0.056171 0.177513 25 6 0 2.223503 -0.492087 -1.260471 26 1 0 1.536860 0.041828 -1.947182 27 1 0 2.959818 -1.012805 -1.901016 28 6 0 1.402251 -1.561333 -0.487640 29 1 0 0.620079 -1.953060 -1.165307 30 1 0 2.061225 -2.415130 -0.246794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344841 0.000000 3 C 1.520887 2.121274 0.000000 4 H 2.191913 2.662477 1.115951 0.000000 5 C 2.098539 1.531657 1.619516 2.181639 0.000000 6 H 2.954445 2.259427 2.268018 2.325790 1.097704 7 C 1.469637 2.586346 2.695678 3.344039 3.501030 8 H 2.141675 3.055447 3.461182 3.853877 4.214670 9 H 2.098588 2.828958 3.357675 4.188611 3.805716 10 C 2.481824 3.790020 2.990395 3.580346 4.252041 11 H 3.407980 4.639927 4.047002 4.684879 5.203445 12 H 2.924509 4.260783 3.255086 3.505251 4.698709 13 C 2.804412 3.963783 2.592961 3.345859 3.865182 14 H 3.866603 5.051033 3.507319 4.098286 4.855771 15 H 3.066420 4.003980 3.009711 3.973616 3.888098 16 C 2.558028 3.482826 1.529053 2.125994 2.911361 17 H 3.218690 4.203069 2.138234 2.169259 3.649927 18 H 3.370131 4.039167 2.186006 2.794534 3.115219 19 C 2.606596 1.467548 3.587112 4.066705 2.696305 20 H 3.293151 2.137314 4.144870 4.358693 3.214390 21 H 2.821519 2.125883 4.119138 4.652433 3.555678 22 C 3.593238 2.429054 4.266526 4.918536 2.993275 23 H 4.341276 3.308798 5.201755 5.903706 4.045001 24 H 4.308012 3.013404 4.749135 5.242019 3.270200 25 C 3.462326 2.633710 3.793510 4.662669 2.598430 26 H 3.288587 2.826641 3.843063 4.843410 3.063864 27 H 4.552453 3.714732 4.757754 5.618845 3.494298 28 C 3.082114 2.454423 2.771949 3.577698 1.535009 29 H 3.304066 3.104987 2.815667 3.759928 2.169814 30 H 4.054576 3.297991 3.531090 4.140515 2.165055 6 7 8 9 10 6 H 0.000000 7 C 4.416951 0.000000 8 H 5.003590 1.107662 0.000000 9 H 4.822320 1.114775 1.770798 0.000000 10 C 5.144408 1.534962 2.187407 2.177281 0.000000 11 H 6.153912 2.171737 2.616399 2.397098 1.106107 12 H 5.434781 2.171212 2.413845 3.067247 1.106602 13 C 4.746715 2.544929 3.492023 2.960681 1.537003 14 H 5.665184 3.494184 4.325125 3.907587 2.168621 15 H 4.876759 2.801208 3.857123 2.791645 2.167970 16 C 3.568679 3.086074 3.989366 3.702054 2.589462 17 H 4.084301 3.673182 4.385742 4.476869 2.961818 18 H 3.687973 3.998343 4.979068 4.426348 3.517646 19 C 3.199755 3.417643 3.616519 3.315598 4.846748 20 H 3.376125 4.182856 4.179629 4.246383 5.614889 21 H 4.192916 3.134568 3.126920 2.854484 4.653289 22 C 3.476429 4.414237 4.847231 4.043936 5.708388 23 H 4.579503 4.886144 5.225092 4.312341 6.228639 24 H 3.410004 5.315360 5.713783 5.066775 6.587512 25 C 3.308570 4.269196 5.011402 3.835091 5.255705 26 H 3.987621 3.727747 4.523124 3.082316 4.640731 27 H 4.050042 5.319846 6.080578 4.800958 6.232669 28 C 2.188377 4.196882 5.059752 4.114879 4.898090 29 H 2.931055 4.192101 5.194738 4.071015 4.575758 30 H 2.299932 5.260510 6.090274 5.214623 5.927016 11 12 13 14 15 11 H 0.000000 12 H 1.770663 0.000000 13 C 2.175451 2.176255 0.000000 14 H 2.477274 2.502556 1.106720 0.000000 15 H 2.496262 3.085175 1.107153 1.771605 0.000000 16 C 3.533112 2.859495 1.545649 2.172304 2.173285 17 H 3.907692 2.810806 2.158695 2.376158 3.052854 18 H 4.335613 3.891746 2.178555 2.569581 2.410383 19 C 5.517967 5.379092 5.204807 6.309248 5.083427 20 H 6.344012 5.986860 6.042852 7.131995 6.043811 21 H 5.146599 5.218103 5.277077 6.359067 5.133378 22 C 6.307757 6.414497 5.755017 6.844033 5.368375 23 H 6.673677 7.000471 6.395413 7.472655 5.909262 24 H 7.271731 7.214576 6.548971 7.628094 6.217762 25 C 5.832145 6.086783 4.938999 5.958505 4.372059 26 H 5.053884 5.584078 4.400464 5.394172 3.701572 27 H 6.747096 7.105887 5.789557 6.746276 5.106447 28 C 5.668935 5.592030 4.273112 5.227027 3.891846 29 H 5.266133 5.342528 3.678339 4.517897 3.155901 30 H 6.730749 6.560398 5.199228 6.082750 4.840181 16 17 18 19 20 16 C 0.000000 17 H 1.111247 0.000000 18 H 1.103661 1.768690 0.000000 19 C 4.906855 5.659835 5.412043 0.000000 20 H 5.589623 6.209531 6.127656 1.107793 0.000000 21 H 5.284975 6.034503 5.901742 1.108751 1.769219 22 C 5.440782 6.346493 5.666223 1.542306 2.193334 23 H 6.289290 7.230961 6.534722 2.178863 2.762641 24 H 6.018956 6.860358 6.161793 2.174973 2.332955 25 C 4.649494 5.670243 4.643113 2.565645 3.443738 26 H 4.459406 5.531737 4.530801 2.846877 3.895181 27 H 5.499397 6.538650 5.320107 3.507367 4.275241 28 C 3.578586 4.530271 3.409450 3.117741 3.848506 29 H 3.118659 4.143550 2.730079 3.947166 4.789362 30 H 4.320044 5.172371 3.969497 3.811001 4.340978 21 22 23 24 25 21 H 0.000000 22 C 2.197043 0.000000 23 H 2.345792 1.105416 0.000000 24 H 3.017356 1.105674 1.770463 0.000000 25 C 3.155546 1.541372 2.172619 2.175207 0.000000 26 H 3.075727 2.162784 2.456271 3.075751 1.108204 27 H 4.072405 2.166104 2.487033 2.470727 1.106166 28 C 3.922501 2.632014 3.560594 2.936203 1.554030 29 H 4.583149 3.516406 4.309298 3.962830 2.171282 30 H 4.738144 3.108595 4.036950 3.029153 2.179901 26 27 28 29 30 26 H 0.000000 27 H 1.771776 0.000000 28 C 2.172212 2.173597 0.000000 29 H 2.330535 2.626732 1.106560 0.000000 30 H 3.033631 2.347431 1.105089 1.770333 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): 1.7049554 0.7039365 0.6143179 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 419.0445300762 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000109 -0.000381 0.000065 Rot= 1.000000 -0.000074 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) = 0.309812288616E-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 -0.000505521 0.005508942 0.000118106 2 6 -0.000669861 0.002140524 -0.001953536 3 6 0.000103326 0.004277255 -0.000152933 4 1 -0.000202749 0.000563627 -0.000027659 5 6 -0.004055483 0.001660351 -0.001405609 6 1 -0.000376611 0.000138312 -0.000072217 7 6 -0.003736678 0.004859286 0.002918678 8 1 -0.000715190 0.000259872 0.000428929 9 1 -0.000432946 0.000805486 0.000299939 10 6 -0.001142027 -0.002427587 0.002431858 11 1 -0.000362953 -0.000321237 0.000278728 12 1 -0.000116582 -0.000565335 0.000232751 13 6 0.004583005 -0.001844966 -0.000180542 14 1 0.000478498 -0.000388315 -0.000096716 15 1 0.000424280 0.000215415 -0.000030161 16 6 0.007126453 -0.003251522 -0.003508718 17 1 0.000555943 -0.001183589 -0.000592729 18 1 0.001402000 0.000081827 -0.000666373 19 6 0.002005811 -0.001415200 -0.000531326 20 1 0.000106336 -0.000239510 0.000014204 21 1 0.000456248 -0.000055854 -0.000081215 22 6 0.000898274 -0.004195370 0.000666504 23 1 0.000282089 -0.000496701 0.000063253 24 1 -0.000079777 -0.000539904 0.000093971 25 6 -0.002603564 -0.001723847 0.000567309 26 1 -0.000254297 0.000043821 0.000232986 27 1 -0.000404764 -0.000176035 -0.000133473 28 6 -0.002666346 -0.001376359 0.000663872 29 1 0.000005003 -0.000433048 0.000011147 30 1 -0.000101919 0.000079661 0.000410974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007126453 RMS 0.001796928 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 = 0.002238598 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 = 0.17526 NET REACTION COORDINATE UP TO THIS POINT = 4.90968 # 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 -0.491487 0.633713 0.575120 2 6 0 0.832554 0.479973 0.753059 3 6 0 -0.845865 -0.799106 0.946665 4 1 0 -1.046935 -0.898220 2.039985 5 6 0 0.743507 -1.049053 0.802647 6 1 0 1.156974 -1.552112 1.686754 7 6 0 -1.314473 1.628492 -0.127019 8 1 0 -1.372006 2.581992 0.433560 9 1 0 -0.806753 1.874881 -1.088245 10 6 0 -2.720180 1.082112 -0.414553 11 1 0 -3.192882 1.680155 -1.216053 12 1 0 -3.355362 1.207867 0.482824 13 6 0 -2.689196 -0.399085 -0.824819 14 1 0 -3.719141 -0.732903 -1.054389 15 1 0 -2.112484 -0.501489 -1.764425 16 6 0 -2.084438 -1.343370 0.238112 17 1 0 -2.859331 -1.516192 1.015488 18 1 0 -1.884407 -2.329680 -0.215406 19 6 0 2.027120 1.308660 0.553551 20 1 0 2.537163 1.520489 1.513869 21 1 0 1.747767 2.295943 0.133366 22 6 0 2.966285 0.549038 -0.405363 23 1 0 3.477311 1.267485 -1.072156 24 1 0 3.759295 0.047135 0.179112 25 6 0 2.219975 -0.494500 -1.259845 26 1 0 1.532666 0.042482 -1.943533 27 1 0 2.953281 -1.015694 -1.903409 28 6 0 1.398693 -1.563141 -0.486658 29 1 0 0.619498 -1.959474 -1.164770 30 1 0 2.059366 -2.414312 -0.240642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344762 0.000000 3 C 1.522039 2.119107 0.000000 4 H 2.191157 2.662343 1.116065 0.000000 5 C 2.099686 1.532419 1.615337 2.181613 0.000000 6 H 2.954824 2.259735 2.264091 2.325846 1.098029 7 C 1.469656 2.589085 2.695482 3.339424 3.502686 8 H 2.142695 3.062784 3.460047 3.846835 4.218543 9 H 2.099207 2.832578 3.360446 4.187314 3.811583 10 C 2.479433 3.787850 2.984117 3.570185 4.245064 11 H 3.406005 4.639178 4.041358 4.674921 5.197969 12 H 2.922319 4.259284 3.246639 3.491301 4.690064 13 C 2.802932 3.957925 2.587672 3.339650 3.854161 14 H 3.865318 5.045380 3.502045 4.091841 4.843940 15 H 3.064275 3.996778 3.007143 3.970683 3.878965 16 C 2.561235 3.478303 1.527198 2.126339 2.898722 17 H 3.228421 4.205182 2.138456 2.171696 3.639225 18 H 3.368509 4.026655 2.184407 2.799505 3.095540 19 C 2.607566 1.467486 3.584865 4.065663 2.696020 20 H 3.292468 2.137101 4.140908 4.355767 3.213345 21 H 2.823546 2.125883 4.119188 4.652765 3.556047 22 C 3.595094 2.428892 4.263561 4.917338 2.992311 23 H 4.343563 3.308523 5.199643 5.902923 4.044122 24 H 4.309298 3.013732 4.744761 5.239885 3.268854 25 C 3.462945 2.631789 3.789570 4.660962 2.596413 26 H 3.284869 2.820135 3.836525 4.838148 3.058713 27 H 4.553029 3.713667 4.754297 5.618352 3.493846 28 C 3.086474 2.455957 2.770597 3.578707 1.534883 29 H 3.314532 3.110363 2.819911 3.764799 2.171399 30 H 4.057434 3.296876 3.529724 4.141123 2.164225 6 7 8 9 10 6 H 0.000000 7 C 4.417472 0.000000 8 H 5.005701 1.107574 0.000000 9 H 4.827123 1.114649 1.770708 0.000000 10 C 5.136823 1.535323 2.187809 2.177968 0.000000 11 H 6.147770 2.171885 2.617274 2.397470 1.106121 12 H 5.424767 2.171189 2.413369 3.067340 1.106597 13 C 4.736084 2.547127 3.493612 2.963765 1.537277 14 H 5.653447 3.495515 4.325686 3.909435 2.168316 15 H 4.868654 2.802630 3.858406 2.794509 2.167773 16 C 3.556527 3.091622 3.994274 3.707943 2.590966 17 H 4.072173 3.685233 4.398396 4.487554 2.969102 18 H 3.670534 3.999970 4.980786 4.427360 3.518309 19 C 3.197705 3.425159 3.631780 3.323694 4.850300 20 H 3.372787 4.187992 4.192309 4.251866 5.616996 21 H 4.191608 3.144933 3.147208 2.862725 4.662204 22 C 3.473527 4.423526 4.863893 4.057093 5.711404 23 H 4.576645 4.897429 5.245091 4.326938 6.235038 24 H 3.406267 5.323301 5.728917 5.078942 6.588415 25 C 3.306200 4.275829 5.023420 3.847661 5.254080 26 H 3.982820 3.731133 4.531755 3.092263 4.637382 27 H 4.050152 5.325506 6.092034 4.812253 6.229418 28 C 2.186840 4.204419 5.070079 4.128668 4.895680 29 H 2.930190 4.206028 5.210149 4.091739 4.579030 30 H 2.296204 5.266874 6.098517 5.227833 5.924465 11 12 13 14 15 11 H 0.000000 12 H 1.770774 0.000000 13 C 2.174856 2.176235 0.000000 14 H 2.475062 2.502388 1.106762 0.000000 15 H 2.495504 3.084926 1.107223 1.771737 0.000000 16 C 3.533405 2.860759 1.545067 2.171516 2.172488 17 H 3.912501 2.819623 2.159538 2.374280 3.052101 18 H 4.334995 3.894287 2.178594 2.572905 2.407024 19 C 5.524303 5.383891 5.201917 6.306581 5.077989 20 H 6.349124 5.990212 6.038962 7.128469 6.037783 21 H 5.158501 5.229527 5.279008 6.361741 5.131156 22 C 6.314426 6.417644 5.749726 6.838094 5.361394 23 H 6.684495 7.007634 6.392530 7.469323 5.903754 24 H 7.276401 7.215115 6.541409 7.619514 6.209357 25 C 5.833529 6.084351 4.929332 5.947449 4.361748 26 H 5.053910 5.580157 4.389832 5.382683 3.689865 27 H 6.746509 7.101923 5.777639 6.732163 5.093692 28 C 5.668646 5.587435 4.263828 5.215730 3.884348 29 H 5.271031 5.342857 3.673941 4.510039 3.154209 30 H 6.730690 6.554606 5.191459 6.072928 4.835818 16 17 18 19 20 16 C 0.000000 17 H 1.111144 0.000000 18 H 1.103856 1.768429 0.000000 19 C 4.902823 5.663089 5.397116 0.000000 20 H 5.584661 6.212243 6.112649 1.107802 0.000000 21 H 5.285958 6.044490 5.891580 1.108748 1.769255 22 C 5.431856 6.342065 5.643785 1.542261 2.193470 23 H 6.282230 7.229118 6.513190 2.178915 2.763225 24 H 6.007179 6.851987 6.136470 2.175334 2.333657 25 C 4.635992 5.658652 4.615700 2.564563 3.443004 26 H 4.445627 5.520408 4.504438 2.843082 3.891933 27 H 5.483803 6.523566 5.289531 3.506715 4.275883 28 C 3.564519 4.515464 3.382293 3.118365 3.847986 29 H 3.107882 4.129440 2.703310 3.951547 4.791940 30 H 4.306649 5.155391 3.944761 3.806876 4.334658 21 22 23 24 25 21 H 0.000000 22 C 2.196973 0.000000 23 H 2.345705 1.105408 0.000000 24 H 3.017528 1.105614 1.770435 0.000000 25 C 3.154455 1.541457 2.172720 2.175654 0.000000 26 H 3.072110 2.162828 2.457961 3.076283 1.108229 27 H 4.070461 2.166264 2.485659 2.473087 1.106145 28 C 3.924132 2.631588 3.560324 2.934055 1.553807 29 H 4.589849 3.518059 4.311489 3.961164 2.171799 30 H 4.735343 3.103398 4.032074 3.020708 2.179506 26 27 28 29 30 26 H 0.000000 27 H 1.771861 0.000000 28 C 2.172201 2.173390 0.000000 29 H 2.334132 2.623518 1.106373 0.000000 30 H 3.035306 2.349470 1.105216 1.770341 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): 1.7044980 0.7050926 0.6147463 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 419.1241675813 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.300047281635E-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=9.31D-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 -0.000485187 0.004940539 0.000000353 2 6 -0.000602047 0.002196600 -0.001898689 3 6 -0.000089365 0.004045550 0.000051228 4 1 -0.000212327 0.000519284 -0.000022712 5 6 -0.003015592 0.001926733 -0.000849944 6 1 -0.000266752 0.000199847 -0.000023357 7 6 -0.003673847 0.004416435 0.002957748 8 1 -0.000690700 0.000204357 0.000458527 9 1 -0.000431968 0.000785500 0.000311979 10 6 -0.001199234 -0.002358764 0.002375019 11 1 -0.000357989 -0.000284774 0.000294082 12 1 -0.000109315 -0.000568522 0.000234281 13 6 0.004187313 -0.001636091 -0.000536647 14 1 0.000449470 -0.000352185 -0.000157709 15 1 0.000412645 0.000229078 -0.000042537 16 6 0.006493952 -0.002993365 -0.003561591 17 1 0.000512963 -0.001136751 -0.000613904 18 1 0.001331258 0.000116722 -0.000657419 19 6 0.001980431 -0.001290995 -0.000561356 20 1 0.000111585 -0.000236590 0.000009171 21 1 0.000459402 -0.000046017 -0.000078488 22 6 0.000794960 -0.004201992 0.000591811 23 1 0.000284615 -0.000498624 0.000067977 24 1 -0.000100933 -0.000548409 0.000095916 25 6 -0.002478223 -0.001745871 0.000345381 26 1 -0.000247110 0.000032367 0.000212858 27 1 -0.000390825 -0.000170429 -0.000149725 28 6 -0.002474216 -0.001236148 0.000752709 29 1 -0.000061436 -0.000342257 0.000059722 30 1 -0.000131529 0.000034770 0.000335315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006493952 RMS 0.001676956 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 = 0.002587787 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 = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 5.08499 # 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 -0.492185 0.640584 0.575057 2 6 0 0.831714 0.483233 0.750321 3 6 0 -0.846019 -0.793361 0.946834 4 1 0 -1.050678 -0.889540 2.039731 5 6 0 0.739640 -1.046081 0.801745 6 1 0 1.153039 -1.548202 1.686711 7 6 0 -1.319823 1.634655 -0.122651 8 1 0 -1.383882 2.585321 0.441886 9 1 0 -0.814181 1.888454 -1.082878 10 6 0 -2.721987 1.078702 -0.411109 11 1 0 -3.199143 1.675537 -1.210876 12 1 0 -3.357345 1.197948 0.487036 13 6 0 -2.683298 -0.401334 -0.825827 14 1 0 -3.711581 -0.738834 -1.057549 15 1 0 -2.105321 -0.497393 -1.765405 16 6 0 -2.075248 -1.347514 0.232834 17 1 0 -2.851299 -1.535660 1.005259 18 1 0 -1.861623 -2.328170 -0.227150 19 6 0 2.030011 1.306853 0.552689 20 1 0 2.539176 1.516419 1.513988 21 1 0 1.755778 2.295298 0.131942 22 6 0 2.967392 0.542884 -0.404549 23 1 0 3.482348 1.258819 -1.070991 24 1 0 3.757436 0.037482 0.180836 25 6 0 2.216420 -0.497073 -1.259456 26 1 0 1.528388 0.042981 -1.940025 27 1 0 2.946611 -1.018706 -1.906131 28 6 0 1.395163 -1.564837 -0.485475 29 1 0 0.617911 -1.964814 -1.163427 30 1 0 2.056906 -2.414052 -0.235250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344688 0.000000 3 C 1.523028 2.117332 0.000000 4 H 2.190540 2.662795 1.116047 0.000000 5 C 2.100862 1.532946 1.612213 2.182281 0.000000 6 H 2.955219 2.259823 2.261290 2.326978 1.098266 7 C 1.469679 2.591710 2.695098 3.334651 3.504603 8 H 2.143562 3.069653 3.458289 3.839114 4.222076 9 H 2.099907 2.836236 3.363462 4.186152 3.818070 10 C 2.477194 3.785802 2.977900 3.560038 4.238936 11 H 3.404159 4.638500 4.035885 4.664973 5.193444 12 H 2.920195 4.257740 3.237821 3.476950 4.681879 13 C 2.801614 3.952469 2.582946 3.333949 3.844632 14 H 3.864286 5.040176 3.497424 4.086106 4.833709 15 H 3.061856 3.989571 3.004943 3.968011 3.871062 16 C 2.564320 3.474169 1.525741 2.127054 2.887579 17 H 3.238291 4.207791 2.139058 2.174819 3.629869 18 H 3.366362 4.014162 2.182963 2.804645 3.077165 19 C 2.608810 1.467421 3.582987 4.065228 2.695067 20 H 3.292086 2.136840 4.137184 4.353400 3.211234 21 H 2.826264 2.125998 4.119855 4.653928 3.556120 22 C 3.596922 2.428663 4.260738 4.916424 2.990457 23 H 4.346102 3.308259 5.197867 5.902572 4.042543 24 H 4.310269 3.013778 4.740131 5.237634 3.265996 25 C 3.463559 2.630136 3.786031 4.659677 2.594386 26 H 3.281079 2.813741 3.830304 4.833180 3.053765 27 H 4.553554 3.712863 4.751234 5.618258 3.493432 28 C 3.090420 2.457490 2.769400 3.579780 1.534847 29 H 3.323062 3.114655 2.822869 3.768371 2.172738 30 H 4.060205 3.296469 3.528588 4.142071 2.163768 6 7 8 9 10 6 H 0.000000 7 C 4.418078 0.000000 8 H 5.007152 1.107507 0.000000 9 H 4.832306 1.114506 1.770619 0.000000 10 C 5.130039 1.535695 2.188156 2.178692 0.000000 11 H 6.142474 2.172038 2.618110 2.397865 1.106127 12 H 5.415175 2.171158 2.412757 3.067427 1.106600 13 C 4.727117 2.549269 3.495094 2.966951 1.537528 14 H 5.643631 3.496855 4.326257 3.911293 2.168091 15 H 4.861915 2.803797 3.859499 2.797347 2.167595 16 C 3.546247 3.096832 3.998610 3.713876 2.592192 17 H 4.061928 3.697093 4.410576 4.498302 2.976190 18 H 3.655051 4.001056 4.981791 4.428241 3.518642 19 C 3.194749 3.432918 3.647112 3.332081 4.854116 20 H 3.367953 4.193380 4.205037 4.257596 5.619380 21 H 4.189641 3.156039 3.168224 2.871585 4.671765 22 C 3.469565 4.433017 4.880737 4.070747 5.714559 23 H 4.572742 4.909323 5.265796 4.342435 6.241928 24 H 3.400725 5.331193 5.743935 5.091439 6.589193 25 C 3.303869 4.282710 5.035662 3.860888 5.252678 26 H 3.978185 3.734780 4.540739 3.102918 4.634220 27 H 4.050405 5.331378 6.103718 4.824197 6.226333 28 C 2.185702 4.211833 5.080050 4.142862 4.893338 29 H 2.929712 4.218318 5.223786 4.111575 4.580818 30 H 2.293601 5.273235 6.106658 5.241486 5.921831 11 12 13 14 15 11 H 0.000000 12 H 1.770882 0.000000 13 C 2.174339 2.176155 0.000000 14 H 2.472912 2.502469 1.106783 0.000000 15 H 2.495110 3.084678 1.107291 1.771843 0.000000 16 C 3.533593 2.861428 1.544586 2.170983 2.171767 17 H 3.917146 2.827941 2.160508 2.372803 3.051404 18 H 4.334322 3.896249 2.178592 2.576412 2.403615 19 C 5.530835 5.388856 5.199374 6.304251 5.072458 20 H 6.354408 5.993747 6.035457 7.125372 6.031683 21 H 5.170928 5.241592 5.281528 6.364971 5.129048 22 C 6.321330 6.420773 5.744503 6.832122 5.354113 23 H 6.695935 7.015166 6.389946 7.466152 5.898181 24 H 7.281076 7.215299 6.533681 7.610682 6.200473 25 C 5.835316 6.081955 4.919801 5.936364 4.351256 26 H 5.054349 5.576285 4.379173 5.370966 3.677817 27 H 6.746304 7.097934 5.765768 6.717882 5.080707 28 C 5.668675 5.582570 4.254812 5.204651 3.876990 29 H 5.274875 5.341325 3.668300 4.500971 3.151459 30 H 6.730724 6.548462 5.183566 6.062836 4.831055 16 17 18 19 20 16 C 0.000000 17 H 1.110988 0.000000 18 H 1.104041 1.768153 0.000000 19 C 4.899094 5.666735 5.382039 0.000000 20 H 5.579997 6.215401 6.097495 1.107819 0.000000 21 H 5.287439 6.055087 5.881410 1.108718 1.769298 22 C 5.422922 6.337592 5.620836 1.542283 2.193609 23 H 6.275333 7.227380 6.491270 2.178974 2.763701 24 H 5.995091 6.843232 6.110366 2.175678 2.334246 25 C 4.622618 5.647068 4.587919 2.563740 3.442428 26 H 4.431815 5.508944 4.477551 2.839475 3.888819 27 H 5.468304 6.508394 5.258591 3.506305 4.276690 28 C 3.550627 4.500620 3.355006 3.118880 3.847174 29 H 3.095756 4.113732 2.675206 3.955109 4.793620 30 H 4.293170 5.138182 3.919479 3.803512 4.329089 21 22 23 24 25 21 H 0.000000 22 C 2.196995 0.000000 23 H 2.345716 1.105390 0.000000 24 H 3.017741 1.105566 1.770426 0.000000 25 C 3.153651 1.541536 2.172844 2.175987 0.000000 26 H 3.068824 2.162942 2.459968 3.076806 1.108250 27 H 4.068716 2.166505 2.484270 2.475561 1.106105 28 C 3.925797 2.630767 3.559804 2.931165 1.553586 29 H 4.595789 3.519163 4.313393 3.958895 2.172261 30 H 4.733232 3.098567 4.027447 3.012465 2.179278 26 27 28 29 30 26 H 0.000000 27 H 1.771916 0.000000 28 C 2.172220 2.173364 0.000000 29 H 2.337374 2.620987 1.106220 0.000000 30 H 3.036873 2.351682 1.105298 1.770321 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): 1.7040974 0.7061508 0.6151429 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 419.1968485970 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000087 -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) = 0.290811788778E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=2.97D-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 -0.000465993 0.004442983 -0.000084987 2 6 -0.000540150 0.002247499 -0.001829052 3 6 -0.000151951 0.003752293 0.000164153 4 1 -0.000216133 0.000472374 -0.000022088 5 6 -0.002285313 0.002103446 -0.000403409 6 1 -0.000187912 0.000243980 0.000015813 7 6 -0.003616099 0.003997648 0.002984714 8 1 -0.000665418 0.000155016 0.000479816 9 1 -0.000430879 0.000759729 0.000321091 10 6 -0.001258363 -0.002281069 0.002316837 11 1 -0.000352742 -0.000252514 0.000305124 12 1 -0.000104568 -0.000567224 0.000233109 13 6 0.003860977 -0.001437127 -0.000822171 14 1 0.000425028 -0.000322809 -0.000200195 15 1 0.000397135 0.000241721 -0.000054599 16 6 0.006020213 -0.002720091 -0.003593641 17 1 0.000484554 -0.001072173 -0.000620796 18 1 0.001256014 0.000142654 -0.000640511 19 6 0.001953375 -0.001170192 -0.000618033 20 1 0.000116034 -0.000228501 0.000001066 21 1 0.000458795 -0.000038435 -0.000081239 22 6 0.000720254 -0.004173710 0.000514736 23 1 0.000286892 -0.000498643 0.000069616 24 1 -0.000117312 -0.000550329 0.000097053 25 6 -0.002363193 -0.001753362 0.000191608 26 1 -0.000236392 0.000021641 0.000193283 27 1 -0.000377404 -0.000170358 -0.000155423 28 6 -0.002343557 -0.001080216 0.000858071 29 1 -0.000111128 -0.000269375 0.000096985 30 1 -0.000154761 0.000005147 0.000283065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020213 RMS 0.001581601 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 = 0.002869455 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 5.26033 # 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 -0.492887 0.647087 0.574884 2 6 0 0.830919 0.486725 0.747562 3 6 0 -0.846218 -0.787791 0.947134 4 1 0 -1.054638 -0.881282 2.039444 5 6 0 0.736534 -1.042742 0.801407 6 1 0 1.150139 -1.543422 1.687308 7 6 0 -1.325357 1.640509 -0.118028 8 1 0 -1.395900 2.587996 0.450967 9 1 0 -0.821946 1.902212 -1.077127 10 6 0 -2.723975 1.075243 -0.407581 11 1 0 -3.205621 1.671240 -1.205273 12 1 0 -3.359372 1.187587 0.491436 13 6 0 -2.677557 -0.403400 -0.827277 14 1 0 -3.704058 -0.744580 -1.061518 15 1 0 -2.098089 -0.492872 -1.766661 16 6 0 -2.066235 -1.351445 0.227253 17 1 0 -2.843315 -1.554857 0.994494 18 1 0 -1.839055 -2.326198 -0.239149 19 6 0 2.033001 1.305135 0.551682 20 1 0 2.541362 1.512334 1.513946 21 1 0 1.764141 2.294748 0.130349 22 6 0 2.968456 0.536483 -0.403811 23 1 0 3.487678 1.249741 -1.069770 24 1 0 3.755235 0.027352 0.182669 25 6 0 2.212854 -0.499780 -1.259240 26 1 0 1.524109 0.043317 -1.936686 27 1 0 2.939849 -1.021905 -1.909024 28 6 0 1.391623 -1.566382 -0.484070 29 1 0 0.615483 -1.969227 -1.161399 30 1 0 2.053931 -2.414194 -0.230391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344618 0.000000 3 C 1.523906 2.115895 0.000000 4 H 2.190071 2.663781 1.115939 0.000000 5 C 2.101978 1.533322 1.609764 2.183369 0.000000 6 H 2.955563 2.259761 2.259265 2.328834 1.098439 7 C 1.469701 2.594223 2.694585 3.329776 3.506650 8 H 2.144275 3.076042 3.456049 3.830876 4.225203 9 H 2.100657 2.839904 3.366651 4.185092 3.824984 10 C 2.475138 3.783911 2.971888 3.550015 4.233513 11 H 3.402466 4.637920 4.030692 4.655136 5.189707 12 H 2.918191 4.256213 3.228888 3.462420 4.674066 13 C 2.800422 3.947385 2.578777 3.328712 3.836325 14 H 3.863440 5.035366 3.493394 4.080941 4.824754 15 H 3.059251 3.982464 3.003138 3.965613 3.864249 16 C 2.567178 3.470316 1.524590 2.128008 2.877580 17 H 3.247944 4.210585 2.139866 2.178299 3.621445 18 H 3.363814 4.001862 2.181671 2.809818 3.060013 19 C 2.610302 1.467366 3.581428 4.065386 2.693643 20 H 3.291984 2.136547 4.133709 4.351639 3.208352 21 H 2.829590 2.126218 4.121064 4.655892 3.556000 22 C 3.598747 2.428415 4.257992 4.915774 2.987973 23 H 4.348906 3.308059 5.196354 5.902635 4.040492 24 H 4.310968 3.013594 4.735212 5.235274 3.261976 25 C 3.464153 2.628724 3.782719 4.658687 2.592411 26 H 3.277316 2.807545 3.824344 4.828501 3.049091 27 H 4.554011 3.712276 4.748342 5.618371 3.493060 28 C 3.093899 2.458975 2.768119 3.580737 1.534860 29 H 3.329905 3.118051 2.824583 3.770718 2.173853 30 H 4.062782 3.296586 3.527409 4.143086 2.163567 6 7 8 9 10 6 H 0.000000 7 C 4.418680 0.000000 8 H 5.007941 1.107458 0.000000 9 H 4.837728 1.114353 1.770535 0.000000 10 C 5.123936 1.536066 2.188449 2.179423 0.000000 11 H 6.137892 2.172197 2.618905 2.398265 1.106124 12 H 5.405942 2.171129 2.412054 3.067508 1.106608 13 C 4.719538 2.551283 3.496427 2.970112 1.537753 14 H 5.635372 3.498149 4.326809 3.913097 2.167938 15 H 4.856392 2.804714 3.860400 2.800076 2.167444 16 C 3.537467 3.101598 4.002324 3.719671 2.593155 17 H 4.053121 3.708405 4.421953 4.508755 2.982864 18 H 3.641326 4.001665 4.982163 4.429015 3.518700 19 C 3.191139 3.440866 3.662409 3.340695 4.858174 20 H 3.362023 4.198962 4.217702 4.263508 5.622018 21 H 4.187203 3.167763 3.189773 2.880960 4.681853 22 C 3.464832 4.442678 4.897649 4.084816 5.717871 23 H 4.568076 4.921770 5.287051 4.358742 6.249286 24 H 3.393787 5.339018 5.758739 5.104192 6.589888 25 C 3.301620 4.289772 5.047998 3.874628 5.251505 26 H 3.973780 3.738717 4.550026 3.114211 4.631334 27 H 4.050758 5.337425 6.115527 4.836695 6.223444 28 C 2.184885 4.219020 5.089543 4.157253 4.891031 29 H 2.929555 4.229147 5.235807 4.130538 4.581377 30 H 2.291866 5.279473 6.114531 5.255378 5.919117 11 12 13 14 15 11 H 0.000000 12 H 1.770984 0.000000 13 C 2.173906 2.176032 0.000000 14 H 2.470890 2.502748 1.106787 0.000000 15 H 2.495028 3.084441 1.107353 1.771926 0.000000 16 C 3.533690 2.861587 1.544195 2.170641 2.171142 17 H 3.921473 2.835557 2.161522 2.371627 3.050762 18 H 4.333637 3.897666 2.178562 2.579931 2.400307 19 C 5.537517 5.393991 5.197112 6.302190 5.066897 20 H 6.359813 5.997470 6.032286 7.122637 6.025590 21 H 5.183743 5.254196 5.284480 6.368616 5.127016 22 C 6.328448 6.423925 5.739353 6.826138 5.346664 23 H 6.707927 7.023056 6.387629 7.463140 5.892635 24 H 7.285758 7.215200 6.525822 7.601640 6.191278 25 C 5.837475 6.079620 4.910397 5.925274 4.340709 26 H 5.055240 5.572568 4.368563 5.359145 3.665614 27 H 6.746488 7.093959 5.753953 6.703483 5.067639 28 C 5.668950 5.577447 4.246004 5.193725 3.869827 29 H 5.277856 5.338240 3.661634 4.490899 3.147926 30 H 6.730829 6.541996 5.175571 6.052505 4.826062 16 17 18 19 20 16 C 0.000000 17 H 1.110805 0.000000 18 H 1.104212 1.767874 0.000000 19 C 4.895550 5.670458 5.367011 0.000000 20 H 5.575550 6.218700 6.082411 1.107842 0.000000 21 H 5.289225 6.065877 5.871345 1.108667 1.769346 22 C 5.413930 6.332902 5.597698 1.542358 2.193738 23 H 6.268524 7.225540 6.469262 2.179050 2.764065 24 H 5.982690 6.833981 6.083848 2.176003 2.334728 25 C 4.609295 5.635366 4.560083 2.563104 3.441959 26 H 4.417982 5.497305 4.450517 2.836042 3.885830 27 H 5.452812 6.493030 5.227580 3.506075 4.277602 28 C 3.536801 4.485642 3.327851 3.119256 3.846097 29 H 3.082469 4.096688 2.646267 3.957960 4.794554 30 H 4.279560 5.120724 3.893990 3.800721 4.324110 21 22 23 24 25 21 H 0.000000 22 C 2.197089 0.000000 23 H 2.345827 1.105363 0.000000 24 H 3.017992 1.105529 1.770431 0.000000 25 C 3.153044 1.541602 2.172993 2.176215 0.000000 26 H 3.065810 2.163113 2.462236 3.077312 1.108267 27 H 4.067126 2.166808 2.482909 2.478099 1.106054 28 C 3.927418 2.629617 3.559078 2.927659 1.553367 29 H 4.601034 3.519802 4.315050 3.956121 2.172658 30 H 4.731622 3.094015 4.023010 3.004364 2.179167 26 27 28 29 30 26 H 0.000000 27 H 1.771943 0.000000 28 C 2.172274 2.173465 0.000000 29 H 2.340300 2.618977 1.106098 0.000000 30 H 3.038341 2.353961 1.105346 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): 1.7037839 0.7071291 0.6155170 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 419.2652897348 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000075 -0.000372 0.000063 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) = 0.282021213574E-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=7.09D-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 -0.000447780 0.004012630 -0.000139325 2 6 -0.000483644 0.002282347 -0.001747392 3 6 -0.000146238 0.003444907 0.000214489 4 1 -0.000215710 0.000425727 -0.000024265 5 6 -0.001760637 0.002211840 -0.000053569 6 1 -0.000131039 0.000274084 0.000046149 7 6 -0.003559683 0.003612406 0.003000263 8 1 -0.000640001 0.000112334 0.000493505 9 1 -0.000429226 0.000730023 0.000327498 10 6 -0.001313896 -0.002199829 0.002258746 11 1 -0.000347074 -0.000224832 0.000312270 12 1 -0.000101674 -0.000562402 0.000229718 13 6 0.003592911 -0.001251517 -0.001046772 14 1 0.000404459 -0.000298389 -0.000229093 15 1 0.000379981 0.000252938 -0.000065419 16 6 0.005652112 -0.002448899 -0.003607076 17 1 0.000464206 -0.000999530 -0.000618004 18 1 0.001180683 0.000160944 -0.000618994 19 6 0.001918998 -0.001056226 -0.000690742 20 1 0.000119056 -0.000215814 -0.000009057 21 1 0.000453793 -0.000033294 -0.000088442 22 6 0.000666103 -0.004117148 0.000441027 23 1 0.000287692 -0.000496681 0.000068731 24 1 -0.000129210 -0.000546205 0.000097475 25 6 -0.002257000 -0.001751408 0.000092901 26 1 -0.000223649 0.000011743 0.000175119 27 1 -0.000364126 -0.000173505 -0.000153513 28 6 -0.002250102 -0.000930152 0.000961563 29 1 -0.000147214 -0.000212118 0.000125244 30 1 -0.000172091 -0.000013974 0.000246965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652112 RMS 0.001502970 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 = 0.003051054 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 5.43569 # 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 -0.493591 0.653246 0.574640 2 6 0 0.830173 0.490419 0.744814 3 6 0 -0.846390 -0.782451 0.947496 4 1 0 -1.058743 -0.873519 2.039081 5 6 0 0.734014 -1.039116 0.801550 6 1 0 1.148041 -1.537955 1.688447 7 6 0 -1.331057 1.646042 -0.113175 8 1 0 -1.407994 2.590056 0.460679 9 1 0 -0.830018 1.916022 -1.071034 10 6 0 -2.726137 1.071755 -0.403983 11 1 0 -3.212286 1.667240 -1.199311 12 1 0 -3.361461 1.176868 0.495974 13 6 0 -2.671944 -0.405275 -0.829114 14 1 0 -3.696560 -0.750164 -1.066131 15 1 0 -2.090846 -0.487943 -1.768178 16 6 0 -2.057342 -1.355131 0.221407 17 1 0 -2.835299 -1.573536 0.983338 18 1 0 -1.816859 -2.323830 -0.251267 19 6 0 2.036066 1.303515 0.550505 20 1 0 2.543692 1.508343 1.513696 21 1 0 1.772751 2.294259 0.128506 22 6 0 2.969494 0.529896 -0.403153 23 1 0 3.493258 1.240309 -1.068537 24 1 0 3.752752 0.016876 0.184598 25 6 0 2.209290 -0.502605 -1.259139 26 1 0 1.519887 0.043484 -1.933524 27 1 0 2.933033 -1.025327 -1.911963 28 6 0 1.388053 -1.567772 -0.482443 29 1 0 0.612370 -1.972867 -1.158795 30 1 0 2.050522 -2.414625 -0.225894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344553 0.000000 3 C 1.524701 2.114744 0.000000 4 H 2.189747 2.665232 1.115771 0.000000 5 C 2.102995 1.533605 1.607748 2.184692 0.000000 6 H 2.955822 2.259598 2.257775 2.331162 1.098565 7 C 1.469722 2.596637 2.693975 3.324838 3.508748 8 H 2.144844 3.081980 3.453433 3.822261 4.227917 9 H 2.101435 2.843568 3.369939 4.184097 3.832180 10 C 2.473280 3.782199 2.966147 3.540177 4.228680 11 H 3.400939 4.637456 4.025820 4.645469 5.186625 12 H 2.916341 4.254754 3.219998 3.447865 4.666570 13 C 2.799324 3.942631 2.575121 3.323884 3.829016 14 H 3.862732 5.030893 3.489871 4.076228 4.816815 15 H 3.056523 3.975510 3.001715 3.963474 3.858384 16 C 2.569760 3.466663 1.523670 2.129105 2.868466 17 H 3.257175 4.213371 2.140761 2.181918 3.613675 18 H 3.360973 3.989856 2.180525 2.814931 3.043988 19 C 2.612010 1.467330 3.580141 4.066101 2.691892 20 H 3.292128 2.136234 4.130493 4.350498 3.204939 21 H 2.833420 2.126529 4.122717 4.658591 3.555750 22 C 3.600590 2.428184 4.255288 4.915361 2.985043 23 H 4.351969 3.307959 5.195044 5.903073 4.038122 24 H 4.311441 3.013229 4.730015 5.232819 3.257074 25 C 3.464722 2.627524 3.779514 4.657882 2.590506 26 H 3.273651 2.801598 3.818601 4.824087 3.044709 27 H 4.554399 3.711869 4.745475 5.618547 3.492711 28 C 3.096922 2.460394 2.766620 3.581463 1.534888 29 H 3.335328 3.120728 2.825160 3.771949 2.174774 30 H 4.065120 3.297091 3.526037 4.143990 2.163530 6 7 8 9 10 6 H 0.000000 7 C 4.419231 0.000000 8 H 5.008114 1.107425 0.000000 9 H 4.843285 1.114192 1.770459 0.000000 10 C 5.118408 1.536432 2.188694 2.180140 0.000000 11 H 6.133911 2.172363 2.619661 2.398655 1.106114 12 H 5.397023 2.171112 2.411303 3.067584 1.106620 13 C 4.713105 2.553125 3.497592 2.973153 1.537951 14 H 5.628363 3.499361 4.327326 3.914797 2.167844 15 H 4.851925 2.805389 3.861110 2.802632 2.167321 16 C 3.529888 3.105877 4.005422 3.725207 2.593873 17 H 4.045422 3.718974 4.432367 4.518696 2.989004 18 H 3.629149 4.001869 4.981999 4.429697 3.518538 19 C 3.187076 3.448958 3.677608 3.349476 4.862441 20 H 3.355340 4.204682 4.230221 4.269538 5.624873 21 H 4.184441 3.179972 3.211693 2.890738 4.692340 22 C 3.459551 4.452483 4.914556 4.099231 5.721348 23 H 4.562867 4.934708 5.308727 4.375763 6.257069 24 H 3.385791 5.346771 5.773281 5.117142 6.590538 25 C 3.299464 4.296972 5.060342 3.888769 5.250556 26 H 3.969622 3.742960 4.559575 3.126074 4.628775 27 H 4.051165 5.343624 6.127393 4.849664 6.220769 28 C 2.184321 4.225934 5.098519 4.171702 4.888745 29 H 2.929655 4.238718 5.246412 4.148691 4.580949 30 H 2.290792 5.285527 6.122055 5.269371 5.916337 11 12 13 14 15 11 H 0.000000 12 H 1.771076 0.000000 13 C 2.173553 2.175883 0.000000 14 H 2.469027 2.503181 1.106780 0.000000 15 H 2.495205 3.084225 1.107407 1.771989 0.000000 16 C 3.533703 2.861316 1.543877 2.170432 2.170619 17 H 3.925392 2.842374 2.162522 2.370662 3.050175 18 H 4.332971 3.898596 2.178515 2.583351 2.397200 19 C 5.544307 5.399288 5.195061 6.300325 5.061325 20 H 6.365291 6.001372 6.029390 7.120190 6.019535 21 H 5.196811 5.267232 5.287706 6.372521 5.124983 22 C 6.335756 6.427129 5.734266 6.820144 5.339132 23 H 6.720393 7.031279 6.385529 7.460259 5.887153 24 H 7.290449 7.214884 6.517863 7.592425 6.181894 25 C 5.839973 6.077360 4.901105 5.914186 4.330185 26 H 5.056591 5.569074 4.358045 5.347295 3.653375 27 H 6.747053 7.090027 5.742194 6.688995 5.054584 28 C 5.669420 5.572094 4.237353 5.182902 3.862886 29 H 5.280152 5.333894 3.654141 4.480007 3.143839 30 H 6.730996 6.535249 5.167499 6.041969 4.820963 16 17 18 19 20 16 C 0.000000 17 H 1.110611 0.000000 18 H 1.104369 1.767601 0.000000 19 C 4.892105 5.674060 5.352149 0.000000 20 H 5.571266 6.221961 6.067540 1.107870 0.000000 21 H 5.291152 6.076570 5.861423 1.108599 1.769397 22 C 5.404857 6.327907 5.574584 1.542477 2.193849 23 H 6.261743 7.223472 6.447353 2.179151 2.764316 24 H 5.970004 6.824208 6.057181 2.176313 2.335123 25 C 4.595972 5.623475 4.532388 2.562593 3.441562 26 H 4.404137 5.485480 4.423578 2.832758 3.882952 27 H 5.437268 6.477419 5.196681 3.505967 4.278576 28 C 3.522977 4.470487 3.300989 3.119485 3.844808 29 H 3.068211 4.078556 2.616856 3.960214 4.794897 30 H 4.265812 5.103031 3.868530 3.798364 4.319614 21 22 23 24 25 21 H 0.000000 22 C 2.197232 0.000000 23 H 2.346032 1.105328 0.000000 24 H 3.018281 1.105501 1.770444 0.000000 25 C 3.152550 1.541649 2.173166 2.176353 0.000000 26 H 3.062989 2.163329 2.464708 3.077797 1.108280 27 H 4.065639 2.167154 2.481598 2.480664 1.105994 28 C 3.928936 2.628203 3.558189 2.923671 1.553148 29 H 4.605649 3.520065 4.316499 3.952946 2.172992 30 H 4.730365 3.089682 4.018716 2.996379 2.179134 26 27 28 29 30 26 H 0.000000 27 H 1.771949 0.000000 28 C 2.172364 2.173646 0.000000 29 H 2.342961 2.617360 1.106002 0.000000 30 H 3.039716 2.356227 1.105370 1.770237 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): 1.7035725 0.7080425 0.6158745 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 419.3313467652 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000064 -0.000367 0.000065 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) = 0.273618496464E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.85D-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 -0.000430128 0.003642935 -0.000166758 2 6 -0.000432169 0.002297126 -0.001658093 3 6 -0.000109217 0.003149395 0.000225617 4 1 -0.000212483 0.000381389 -0.000027961 5 6 -0.001373608 0.002269137 0.000215033 6 1 -0.000089615 0.000293402 0.000068988 7 6 -0.003501115 0.003264373 0.003005543 8 1 -0.000614872 0.000076093 0.000500742 9 1 -0.000426624 0.000698052 0.000331579 10 6 -0.001361208 -0.002118494 0.002201445 11 1 -0.000340813 -0.000201413 0.000316169 12 1 -0.000099859 -0.000554944 0.000224664 13 6 0.003370427 -0.001080492 -0.001221052 14 1 0.000386982 -0.000277357 -0.000248702 15 1 0.000362793 0.000262537 -0.000074386 16 6 0.005351048 -0.002190615 -0.003602936 17 1 0.000447966 -0.000925520 -0.000609087 18 1 0.001108109 0.000173445 -0.000595288 19 6 0.001874212 -0.000949944 -0.000771479 20 1 0.000120386 -0.000199350 -0.000020314 21 1 0.000444441 -0.000030331 -0.000098969 22 6 0.000624903 -0.004038346 0.000373894 23 1 0.000286430 -0.000492727 0.000066040 24 1 -0.000137329 -0.000536941 0.000097399 25 6 -0.002156193 -0.001743862 0.000035007 26 1 -0.000210014 0.000002586 0.000158776 27 1 -0.000350646 -0.000177959 -0.000146731 28 6 -0.002175011 -0.000798086 0.001052960 29 1 -0.000172544 -0.000167708 0.000146291 30 1 -0.000184247 -0.000026378 0.000221609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005351048 RMS 0.001435753 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 = 0.003153297 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.61107 # 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 -0.494293 0.659092 0.574359 2 6 0 0.829476 0.494281 0.742100 3 6 0 -0.846497 -0.777359 0.947871 4 1 0 -1.062943 -0.866275 2.038617 5 6 0 0.731951 -1.035271 0.802093 6 1 0 1.146568 -1.531954 1.690036 7 6 0 -1.336902 1.651258 -0.108110 8 1 0 -1.420117 2.591554 0.470912 9 1 0 -0.838364 1.929785 -1.064638 10 6 0 -2.728462 1.068254 -0.400325 11 1 0 -3.219107 1.663502 -1.193042 12 1 0 -3.363620 1.165856 0.500612 13 6 0 -2.666432 -0.406957 -0.831287 14 1 0 -3.689070 -0.755596 -1.071272 15 1 0 -2.083618 -0.482626 -1.769932 16 6 0 -2.048534 -1.358558 0.215330 17 1 0 -2.827217 -1.591568 0.971895 18 1 0 -1.795112 -2.321120 -0.263417 19 6 0 2.039177 1.301997 0.549138 20 1 0 2.546132 1.504539 1.513204 21 1 0 1.781505 2.293797 0.126347 22 6 0 2.970512 0.523172 -0.402573 23 1 0 3.499039 1.230577 -1.067325 24 1 0 3.750038 0.006169 0.186611 25 6 0 2.205738 -0.505536 -1.259105 26 1 0 1.515760 0.043480 -1.930532 27 1 0 2.926196 -1.028988 -1.914864 28 6 0 1.384449 -1.569020 -0.480605 29 1 0 0.608709 -1.975880 -1.155712 30 1 0 2.046761 -2.415269 -0.221638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344495 0.000000 3 C 1.525435 2.113834 0.000000 4 H 2.189557 2.667081 1.115564 0.000000 5 C 2.103903 1.533832 1.606010 2.186138 0.000000 6 H 2.955984 2.259371 2.256663 2.333790 1.098655 7 C 1.469744 2.598971 2.693283 3.319859 3.510849 8 H 2.145287 3.087518 3.450522 3.813378 4.230241 9 H 2.102226 2.847221 3.373261 4.183130 3.839549 10 C 2.471625 3.780675 2.960695 3.530551 4.224345 11 H 3.399581 4.637119 4.021267 4.635993 5.184091 12 H 2.914667 4.253397 3.211235 3.433384 4.659351 13 C 2.798300 3.938165 2.571918 3.319412 3.822527 14 H 3.862129 5.026705 3.486780 4.071879 4.809692 15 H 3.053715 3.968724 3.000632 3.961567 3.853331 16 C 2.572057 3.463155 1.522926 2.130283 2.860053 17 H 3.265890 4.216038 2.141673 2.185545 3.606380 18 H 3.357925 3.978192 2.179516 2.819930 3.028988 19 C 2.613893 1.467316 3.579082 4.067322 2.689917 20 H 3.292476 2.135914 4.127540 4.349970 3.201182 21 H 2.837645 2.126915 4.124717 4.661943 3.555403 22 C 3.602464 2.427992 4.252604 4.915154 2.981798 23 H 4.355275 3.307978 5.193891 5.903842 4.035538 24 H 4.311729 3.012724 4.724570 5.230285 3.251502 25 C 3.465273 2.626510 3.776343 4.657186 2.588668 26 H 3.270134 2.795921 3.813036 4.819908 3.040609 27 H 4.554733 3.711609 4.742550 5.618694 3.492364 28 C 3.099533 2.461750 2.764849 3.581907 1.534911 29 H 3.339587 3.122839 2.824737 3.772186 2.175531 30 H 4.067218 3.297886 3.524407 4.144683 2.163595 6 7 8 9 10 6 H 0.000000 7 C 4.419705 0.000000 8 H 5.007739 1.107406 0.000000 9 H 4.848899 1.114030 1.770392 0.000000 10 C 5.113369 1.536790 2.188896 2.180830 0.000000 11 H 6.130431 2.172538 2.620379 2.399026 1.106098 12 H 5.388385 2.171116 2.410539 3.067655 1.106634 13 C 4.707616 2.554777 3.498584 2.976012 1.538123 14 H 5.622361 3.500474 4.327804 3.916355 2.167801 15 H 4.848357 2.805833 3.861632 2.804964 2.167228 16 C 3.523280 3.109667 4.007944 3.730420 2.594368 17 H 4.038594 3.728722 4.441781 4.528016 2.994560 18 H 3.618320 4.001733 4.981388 4.430295 3.518201 19 C 3.182716 3.457148 3.692667 3.358368 4.866878 20 H 3.348184 4.210479 4.242535 4.275619 5.627902 21 H 4.181463 3.192536 3.233847 2.900804 4.703099 22 C 3.453886 4.462410 4.931410 4.113932 5.724983 23 H 4.557273 4.948069 5.330715 4.393400 6.265222 24 H 3.377005 5.354450 5.787534 5.130240 6.591167 25 C 3.297394 4.304282 5.072647 3.903225 5.249824 26 H 3.965704 3.747513 4.569353 3.138443 4.626567 27 H 4.051587 5.349961 6.139274 4.863038 6.218313 28 C 2.183951 4.232575 5.106990 4.186123 4.886481 29 H 2.929957 4.247235 5.255805 4.166117 4.579746 30 H 2.290217 5.291380 6.129204 5.283379 5.913511 11 12 13 14 15 11 H 0.000000 12 H 1.771158 0.000000 13 C 2.173273 2.175722 0.000000 14 H 2.467332 2.503740 1.106766 0.000000 15 H 2.495597 3.084034 1.107453 1.772036 0.000000 16 C 3.533638 2.860682 1.543616 2.170314 2.170197 17 H 3.928869 2.848372 2.163474 2.369846 3.049640 18 H 4.332341 3.899097 2.178462 2.586614 2.394344 19 C 5.551165 5.404730 5.193155 6.298590 5.055731 20 H 6.370794 6.005432 6.026713 7.117968 6.013518 21 H 5.210007 5.280590 5.291056 6.376541 5.122848 22 C 6.343231 6.430397 5.729230 6.814135 5.331560 23 H 6.733254 7.039794 6.383593 7.457466 5.881733 24 H 7.295147 7.214402 6.509829 7.583065 6.172401 25 C 5.842776 6.075187 4.891910 5.903098 4.319728 26 H 5.058392 5.565837 4.347639 5.335458 3.641168 27 H 6.747983 7.086159 5.730493 6.674439 5.041603 28 C 5.670052 5.566551 4.228830 5.172150 3.856178 29 H 5.281919 5.328537 3.646000 4.468459 3.139379 30 H 6.731223 6.528271 5.159377 6.031264 4.815844 16 17 18 19 20 16 C 0.000000 17 H 1.110418 0.000000 18 H 1.104513 1.767337 0.000000 19 C 4.888698 5.677432 5.337509 0.000000 20 H 5.567114 6.225092 6.052970 1.107903 0.000000 21 H 5.293091 6.086980 5.851629 1.108519 1.769451 22 C 5.395697 6.322574 5.551624 1.542630 2.193942 23 H 6.254950 7.221110 6.425640 2.179277 2.764456 24 H 5.957075 6.813935 6.030546 2.176613 2.335456 25 C 4.582624 5.611369 4.504946 2.562160 3.441216 26 H 4.390289 5.473474 4.396872 2.829593 3.880165 27 H 5.421650 6.461550 5.166007 3.505938 4.279586 28 C 3.509130 4.455153 3.274512 3.119580 3.843376 29 H 3.053160 4.059556 2.587226 3.961973 4.794792 30 H 4.251944 5.085141 3.843253 3.796343 4.315546 21 22 23 24 25 21 H 0.000000 22 C 2.197409 0.000000 23 H 2.346319 1.105287 0.000000 24 H 3.018608 1.105482 1.770461 0.000000 25 C 3.152097 1.541677 2.173360 2.176419 0.000000 26 H 3.060277 2.163578 2.467331 3.078260 1.108288 27 H 4.064205 2.167531 2.480344 2.483236 1.105931 28 C 3.930317 2.626586 3.557172 2.919316 1.552925 29 H 4.609692 3.520027 4.317775 3.949468 2.173270 30 H 4.729350 3.085529 4.014535 2.988508 2.179149 26 27 28 29 30 26 H 0.000000 27 H 1.771938 0.000000 28 C 2.172484 2.173872 0.000000 29 H 2.345400 2.616039 1.105928 0.000000 30 H 3.041007 2.358430 1.105377 1.770184 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): 1.7034660 0.7089032 0.6162187 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 419.3961551761 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000053 -0.000361 0.000066 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) = 0.265563918969E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000412972 0.003325851 -0.000172421 2 6 -0.000385695 0.002291733 -0.001565644 3 6 -0.000061919 0.002877588 0.000214295 4 1 -0.000207532 0.000340473 -0.000032247 5 6 -0.001081217 0.002288268 0.000417153 6 1 -0.000059177 0.000304607 0.000085704 7 6 -0.003437812 0.002953505 0.003001770 8 1 -0.000590269 0.000045687 0.000502790 9 1 -0.000422826 0.000665171 0.000333757 10 6 -0.001397174 -0.002038913 0.002145182 11 1 -0.000333849 -0.000181677 0.000317498 12 1 -0.000098439 -0.000545561 0.000218450 13 6 0.003182573 -0.000923946 -0.001354327 14 1 0.000371919 -0.000258564 -0.000262148 15 1 0.000346512 0.000270472 -0.000081219 16 6 0.005091806 -0.001950788 -0.003582228 17 1 0.000433675 -0.000854129 -0.000596509 18 1 0.001039818 0.000181860 -0.000570913 19 6 0.001817908 -0.000850933 -0.000854780 20 1 0.000119995 -0.000180033 -0.000032046 21 1 0.000431194 -0.000029097 -0.000111740 22 6 0.000590784 -0.003942321 0.000314664 23 1 0.000283006 -0.000486858 0.000062191 24 1 -0.000142485 -0.000523538 0.000097058 25 6 -0.002057554 -0.001733329 0.000005612 26 1 -0.000196192 -0.000005979 0.000144305 27 1 -0.000336731 -0.000182476 -0.000137148 28 6 -0.002105930 -0.000688866 0.001128024 29 1 -0.000189413 -0.000133577 0.000161543 30 1 -0.000192004 -0.000034626 0.000203376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091806 RMS 0.001376308 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 = 0.003205343 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 5.78645 # 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 -0.494994 0.664664 0.574072 2 6 0 0.828826 0.498277 0.739436 3 6 0 -0.846526 -0.772508 0.948232 4 1 0 -1.067204 -0.859545 2.038041 5 6 0 0.730254 -1.031260 0.802963 6 1 0 1.145584 -1.525539 1.691993 7 6 0 -1.342873 1.656176 -0.102850 8 1 0 -1.432240 2.592545 0.481577 9 1 0 -0.846956 1.943439 -1.057966 10 6 0 -2.730935 1.064745 -0.396614 11 1 0 -3.226058 1.659994 -1.186512 12 1 0 -3.365848 1.154601 0.505318 13 6 0 -2.660996 -0.408447 -0.833752 14 1 0 -3.681571 -0.760882 -1.076862 15 1 0 -2.076409 -0.476942 -1.771890 16 6 0 -2.039794 -1.361727 0.209053 17 1 0 -2.819056 -1.608907 0.960231 18 1 0 -1.773839 -2.318111 -0.275547 19 6 0 2.042309 1.300585 0.547570 20 1 0 2.548646 1.501002 1.512444 21 1 0 1.790309 2.293330 0.123815 22 6 0 2.971516 0.516349 -0.402065 23 1 0 3.504974 1.220591 -1.066159 24 1 0 3.747136 -0.004674 0.188705 25 6 0 2.202212 -0.508569 -1.259103 26 1 0 1.511752 0.043300 -1.927698 27 1 0 2.919372 -1.032889 -1.917667 28 6 0 1.380816 -1.570149 -0.478574 29 1 0 0.604621 -1.978392 -1.152231 30 1 0 2.042718 -2.416077 -0.217535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344444 0.000000 3 C 1.526118 2.113125 0.000000 4 H 2.189485 2.669267 1.115329 0.000000 5 C 2.104705 1.534025 1.604460 2.187638 0.000000 6 H 2.956050 2.259100 2.255823 2.336606 1.098720 7 C 1.469768 2.601241 2.692516 3.314855 3.512929 8 H 2.145625 3.092712 3.447377 3.804308 4.232213 9 H 2.103019 2.850859 3.376566 4.182163 3.847010 10 C 2.470167 3.779338 2.955521 3.521141 4.220432 11 H 3.398389 4.636911 4.017010 4.626712 5.182013 12 H 2.913171 4.252159 3.202640 3.419033 4.652379 13 C 2.797339 3.933946 2.569106 3.315247 3.816715 14 H 3.861611 5.022759 3.484052 4.067834 4.803233 15 H 3.050849 3.962096 2.999839 3.959856 3.848960 16 C 2.574084 3.459754 1.522318 2.131505 2.852210 17 H 3.274066 4.218532 2.142563 2.189110 3.599446 18 H 3.354735 3.966875 2.178630 2.824790 3.014905 19 C 2.615914 1.467328 3.578214 4.068997 2.687790 20 H 3.292984 2.135598 4.124849 4.350035 3.197227 21 H 2.842164 2.127359 4.126976 4.665862 3.554976 22 C 3.604377 2.427853 4.249930 4.915126 2.978328 23 H 4.358802 3.308123 5.192857 5.904899 4.032805 24 H 4.311866 3.012109 4.718918 5.227688 3.245423 25 C 3.465823 2.625660 3.773168 4.656547 2.586887 26 H 3.266799 2.790519 3.807623 4.815935 3.036762 27 H 4.555036 3.711476 4.739533 5.618761 3.492001 28 C 3.101793 2.463053 2.762799 3.582054 1.534917 29 H 3.342907 3.124510 2.823461 3.771559 2.176150 30 H 4.069101 3.298906 3.522507 4.145121 2.163722 6 7 8 9 10 6 H 0.000000 7 C 4.420090 0.000000 8 H 5.006885 1.107396 0.000000 9 H 4.854514 1.113867 1.770335 0.000000 10 C 5.108742 1.537141 2.189063 2.181482 0.000000 11 H 6.127370 2.172722 2.621059 2.399373 1.106077 12 H 5.379996 2.171145 2.409789 3.067725 1.106647 13 C 4.702907 2.556235 3.499412 2.978654 1.538271 14 H 5.617177 3.501483 4.328244 3.917749 2.167801 15 H 4.845542 2.806059 3.861970 2.807043 2.167162 16 C 3.517467 3.112993 4.009945 3.735281 2.594663 17 H 4.032467 3.737649 4.450232 4.536679 2.999534 18 H 3.608658 4.001314 4.980408 4.430813 3.517727 19 C 3.178176 3.465393 3.707560 3.367323 4.871443 20 H 3.340775 4.216299 4.254598 4.281690 5.631056 21 H 4.178351 3.205335 3.256124 2.911048 4.714012 22 C 3.447959 4.472437 4.948179 4.128864 5.728762 23 H 4.551413 4.961786 5.352926 4.411561 6.273686 24 H 3.367638 5.362054 5.801487 5.143445 6.591787 25 C 3.295400 4.311691 5.084891 3.917937 5.249299 26 H 3.962007 3.752376 4.579339 3.151265 4.624712 27 H 4.051997 5.356433 6.151152 4.876767 6.216080 28 C 2.183732 4.238966 5.114997 4.200472 4.884248 29 H 2.930414 4.254883 5.264181 4.182909 4.577945 30 H 2.290022 5.297039 6.135990 5.297351 5.910664 11 12 13 14 15 11 H 0.000000 12 H 1.771228 0.000000 13 C 2.173058 2.175556 0.000000 14 H 2.465797 2.504406 1.106746 0.000000 15 H 2.496168 3.083871 1.107491 1.772070 0.000000 16 C 3.533500 2.859737 1.543398 2.170259 2.169867 17 H 3.931904 2.853577 2.164362 2.369140 3.049156 18 H 4.331756 3.899226 2.178407 2.589693 2.391755 19 C 5.558048 5.410291 5.191331 6.296923 5.050083 20 H 6.376272 6.009620 6.024201 7.115914 6.007516 21 H 5.223218 5.294166 5.294398 6.380542 5.120509 22 C 6.350842 6.433730 5.724229 6.808101 5.323964 23 H 6.746432 7.048551 6.381768 7.454715 5.876352 24 H 7.299848 7.213786 6.501739 7.573586 6.162845 25 C 5.845858 6.073105 4.882801 5.892010 4.309356 26 H 5.060623 5.562871 4.337352 5.323649 3.629026 27 H 6.749261 7.082370 5.718856 6.659835 5.028734 28 C 5.670828 5.560856 4.220421 5.161456 3.849698 29 H 5.283288 5.322381 3.637364 4.456395 3.134686 30 H 6.731513 6.521106 5.151235 6.020432 4.810766 16 17 18 19 20 16 C 0.000000 17 H 1.110232 0.000000 18 H 1.104644 1.767086 0.000000 19 C 4.885291 5.680519 5.323107 0.000000 20 H 5.563077 6.228057 6.038743 1.107938 0.000000 21 H 5.294941 6.096990 5.841920 1.108429 1.769505 22 C 5.386452 6.316904 5.528884 1.542809 2.194016 23 H 6.248118 7.218425 6.404166 2.179428 2.764487 24 H 5.943952 6.803212 6.004056 2.176906 2.335750 25 C 4.569243 5.599046 4.477813 2.561772 3.440911 26 H 4.376447 5.461301 4.370466 2.826519 3.877451 27 H 5.405960 6.445436 5.135620 3.505957 4.280620 28 C 3.495260 4.439661 3.248464 3.119561 3.841868 29 H 3.037483 4.039874 2.557549 3.963327 4.794363 30 H 4.237986 5.067099 3.818255 3.794596 4.311879 21 22 23 24 25 21 H 0.000000 22 C 2.197604 0.000000 23 H 2.346675 1.105240 0.000000 24 H 3.018975 1.105469 1.770480 0.000000 25 C 3.151629 1.541687 2.173571 2.176430 0.000000 26 H 3.057603 2.163849 2.470060 3.078702 1.108293 27 H 4.062779 2.167927 2.479147 2.485804 1.105865 28 C 3.931543 2.624815 3.556055 2.914694 1.552697 29 H 4.613216 3.519755 4.318906 3.945767 2.173499 30 H 4.728503 3.081532 4.010450 2.980761 2.179195 26 27 28 29 30 26 H 0.000000 27 H 1.771914 0.000000 28 C 2.172630 2.174119 0.000000 29 H 2.347653 2.614946 1.105873 0.000000 30 H 3.042222 2.360547 1.105373 1.770126 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): 1.7034591 0.7097206 0.6165516 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 419.4603547349 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000044 -0.000355 0.000066 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) = 0.257829309186E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=7.09D-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=4.19D-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 -0.000396584 0.003053007 -0.000161459 2 6 -0.000344403 0.002267955 -0.001473852 3 6 -0.000015544 0.002633029 0.000191561 4 1 -0.000201598 0.000303373 -0.000036533 5 6 -0.000856205 0.002278736 0.000565598 6 1 -0.000036708 0.000309759 0.000097522 7 6 -0.003368258 0.002677666 0.002990100 8 1 -0.000566286 0.000020347 0.000500827 9 1 -0.000417720 0.000632380 0.000334435 10 6 -0.001420182 -0.001961775 0.002089977 11 1 -0.000326145 -0.000165001 0.000316838 12 1 -0.000096906 -0.000534768 0.000211480 13 6 0.003020936 -0.000781012 -0.001454149 14 1 0.000358721 -0.000241234 -0.000271464 15 1 0.000331550 0.000276785 -0.000085895 16 6 0.004858938 -0.001731407 -0.003546300 17 1 0.000420235 -0.000787360 -0.000581877 18 1 0.000976393 0.000187503 -0.000546720 19 6 0.001750294 -0.000758389 -0.000937163 20 1 0.000117999 -0.000158770 -0.000043791 21 1 0.000414685 -0.000029125 -0.000125834 22 6 0.000559751 -0.003833044 0.000263454 23 1 0.000277605 -0.000479240 0.000057714 24 1 -0.000145428 -0.000506935 0.000096645 25 6 -0.001958855 -0.001721353 -0.000004756 26 1 -0.000182569 -0.000014117 0.000131508 27 1 -0.000322253 -0.000186385 -0.000126132 28 6 -0.002035785 -0.000602731 0.001186148 29 1 -0.000199608 -0.000107600 0.000172153 30 1 -0.000196070 -0.000040292 0.000189964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858938 RMS 0.001322135 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 = 0.003232452 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.96184 # 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 -0.495692 0.669997 0.573806 2 6 0 0.828219 0.502376 0.736829 3 6 0 -0.846479 -0.767884 0.948560 4 1 0 -1.071503 -0.853308 2.037349 5 6 0 0.728852 -1.027124 0.804098 6 1 0 1.144982 -1.518809 1.694247 7 6 0 -1.348954 1.660819 -0.097405 8 1 0 -1.444343 2.593082 0.492602 9 1 0 -0.855764 1.956947 -1.051037 10 6 0 -2.733536 1.061234 -0.392852 11 1 0 -3.233116 1.656684 -1.179753 12 1 0 -3.368137 1.143138 0.510071 13 6 0 -2.655617 -0.409750 -0.836473 14 1 0 -3.674049 -0.766022 -1.082848 15 1 0 -2.069211 -0.470909 -1.774019 16 6 0 -2.031110 -1.364646 0.202602 17 1 0 -2.810818 -1.625555 0.948392 18 1 0 -1.753035 -2.314832 -0.287630 19 6 0 2.045433 1.299280 0.545791 20 1 0 2.551199 1.497799 1.511398 21 1 0 1.799081 2.292836 0.120867 22 6 0 2.972503 0.509460 -0.401624 23 1 0 3.511018 1.210392 -1.065054 24 1 0 3.744078 -0.015571 0.190879 25 6 0 2.198725 -0.511701 -1.259109 26 1 0 1.507877 0.042936 -1.925009 27 1 0 2.912593 -1.037022 -1.920336 28 6 0 1.377169 -1.571186 -0.476371 29 1 0 0.600209 -1.980515 -1.148421 30 1 0 2.038455 -2.417018 -0.213519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344402 0.000000 3 C 1.526759 2.112583 0.000000 4 H 2.189515 2.671737 1.115076 0.000000 5 C 2.105413 1.534200 1.603041 2.189155 0.000000 6 H 2.956023 2.258800 2.255184 2.339533 1.098765 7 C 1.469798 2.603463 2.691676 3.309832 3.514971 8 H 2.145877 3.097618 3.444043 3.795110 4.233875 9 H 2.103808 2.854478 3.379820 4.181173 3.854506 10 C 2.468894 3.778175 2.950601 3.511938 4.216878 11 H 3.397353 4.636826 4.013014 4.617616 5.180316 12 H 2.911849 4.251047 3.194219 3.404836 4.645622 13 C 2.796428 3.929932 2.566629 3.311346 3.811463 14 H 3.861166 5.019012 3.481634 4.064049 4.797319 15 H 3.047934 3.955596 2.999284 3.958304 3.845154 16 C 2.575863 3.456434 1.521818 2.132747 2.844839 17 H 3.281719 4.220834 2.143415 2.192581 3.592799 18 H 3.351445 3.955888 2.177856 2.829499 3.001636 19 C 2.618034 1.467365 3.577505 4.071078 2.685566 20 H 3.293613 2.135294 4.122417 4.350666 3.193190 21 H 2.846883 2.127846 4.129415 4.670265 3.554481 22 C 3.606330 2.427773 4.247262 4.915253 2.974698 23 H 4.362524 3.308395 5.191917 5.906205 4.029970 24 H 4.311877 3.011405 4.713095 5.225043 3.238960 25 C 3.466392 2.624959 3.769974 4.655934 2.585152 26 H 3.263674 2.785391 3.802344 4.812145 3.033139 27 H 4.555334 3.711454 4.736415 5.618723 3.491613 28 C 3.103769 2.464318 2.760495 3.581917 1.534900 29 H 3.345486 3.125845 2.821473 3.770192 2.176656 30 H 4.070804 3.300106 3.520358 4.145291 2.163888 6 7 8 9 10 6 H 0.000000 7 C 4.420381 0.000000 8 H 5.005617 1.107394 0.000000 9 H 4.860087 1.113706 1.770287 0.000000 10 C 5.104460 1.537485 2.189203 2.182095 0.000000 11 H 6.124653 2.172915 2.621702 2.399693 1.106052 12 H 5.371823 2.171203 2.409072 3.067794 1.106660 13 C 4.698841 2.557507 3.500089 2.981067 1.538396 14 H 5.612665 3.502388 4.328650 3.918967 2.167838 15 H 4.843346 2.806077 3.862133 2.808850 2.167120 16 C 3.512312 3.115892 4.011485 3.739791 2.594776 17 H 4.026916 3.745797 4.457791 4.544698 3.003955 18 H 3.599999 4.000659 4.979124 4.431251 3.517141 19 C 3.173545 3.473654 3.722270 3.376290 4.876091 20 H 3.333286 4.222086 4.266374 4.287690 5.634287 21 H 4.175165 3.218262 3.278434 2.921366 4.724973 22 C 3.441858 4.482540 4.964842 4.143982 5.732662 23 H 4.545372 4.975797 5.375289 4.430161 6.282401 24 H 3.357847 5.369577 5.815137 5.156717 6.592400 25 C 3.293471 4.319193 5.097069 3.932865 5.248974 26 H 3.958504 3.757547 4.589519 3.164500 4.623204 27 H 4.052380 5.363041 6.163020 4.890813 6.214070 28 C 2.183629 4.245140 5.122594 4.214731 4.882060 29 H 2.930992 4.261829 5.271712 4.199161 4.575694 30 H 2.290120 5.302526 6.142442 5.311263 5.907817 11 12 13 14 15 11 H 0.000000 12 H 1.771289 0.000000 13 C 2.172899 2.175391 0.000000 14 H 2.464410 2.505168 1.106722 0.000000 15 H 2.496893 3.083735 1.107522 1.772093 0.000000 16 C 3.533293 2.858524 1.543215 2.170249 2.169619 17 H 3.934518 2.858040 2.165182 2.368523 3.048723 18 H 4.331219 3.899031 2.178353 2.592582 2.389429 19 C 5.564919 5.415939 5.189538 6.295269 5.044341 20 H 6.381680 6.013899 6.021808 7.113980 6.001496 21 H 5.236344 5.307864 5.297622 6.384410 5.117866 22 C 6.358562 6.437116 5.719246 6.802027 5.316340 23 H 6.759858 7.057501 6.380008 7.451960 5.870976 24 H 7.304539 7.213050 6.493606 7.564004 6.153249 25 C 5.849195 6.071116 4.873772 5.880920 4.299078 26 H 5.063259 5.560177 4.327184 5.311873 3.616959 27 H 6.750870 7.078669 5.707293 6.645200 5.016001 28 C 5.671738 5.555048 4.212122 5.150816 3.843440 29 H 5.284371 5.315597 3.628363 4.443936 3.129870 30 H 6.731873 6.513796 5.143104 6.009511 4.805770 16 17 18 19 20 16 C 0.000000 17 H 1.110054 0.000000 18 H 1.104766 1.766850 0.000000 19 C 4.881853 5.683302 5.308932 0.000000 20 H 5.559145 6.230854 6.024872 1.107974 0.000000 21 H 5.296624 6.106534 5.832238 1.108334 1.769560 22 C 5.377129 6.310914 5.506390 1.543007 2.194075 23 H 6.241231 7.215412 6.382934 2.179601 2.764410 24 H 5.930678 6.792093 5.977777 2.177197 2.336027 25 C 4.555834 5.586524 4.451007 2.561408 3.440645 26 H 4.362620 5.448984 4.344379 2.823511 3.874795 27 H 5.390215 6.429107 5.105548 3.506002 4.281673 28 C 3.481384 4.424041 3.222857 3.119450 3.840344 29 H 3.021324 4.019667 2.527941 3.964351 4.793711 30 H 4.223980 5.048951 3.793591 3.793082 4.308601 21 22 23 24 25 21 H 0.000000 22 C 2.197806 0.000000 23 H 2.347089 1.105189 0.000000 24 H 3.019381 1.105461 1.770499 0.000000 25 C 3.151108 1.541682 2.173793 2.176401 0.000000 26 H 3.054907 2.164134 2.472863 3.079123 1.108295 27 H 4.061327 2.168336 2.478001 2.488364 1.105799 28 C 3.932604 2.622931 3.554861 2.909882 1.552463 29 H 4.616267 3.519299 4.319913 3.941908 2.173688 30 H 4.727774 3.077679 4.006452 2.973152 2.179261 26 27 28 29 30 26 H 0.000000 27 H 1.771880 0.000000 28 C 2.172793 2.174373 0.000000 29 H 2.349746 2.614031 1.105834 0.000000 30 H 3.043368 2.362569 1.105361 1.770065 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): 1.7035418 0.7105027 0.6168742 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 419.5242837347 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.250394424631E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000381406 0.002816507 -0.000138475 2 6 -0.000308481 0.002228312 -0.001385550 3 6 0.000024578 0.002414923 0.000164241 4 1 -0.000195141 0.000270028 -0.000040474 5 6 -0.000680859 0.002247555 0.000671099 6 1 -0.000020147 0.000310409 0.000105470 7 6 -0.003291851 0.002433703 0.002971571 8 1 -0.000542937 -0.000000708 0.000495863 9 1 -0.000411303 0.000600357 0.000333956 10 6 -0.001429849 -0.001887042 0.002035707 11 1 -0.000317722 -0.000150819 0.000314648 12 1 -0.000094946 -0.000522915 0.000204044 13 6 0.002879345 -0.000650419 -0.001526488 14 1 0.000346956 -0.000224864 -0.000277884 15 1 0.000317974 0.000281578 -0.000088569 16 6 0.004643276 -0.001532397 -0.003496840 17 1 0.000407131 -0.000725945 -0.000566168 18 1 0.000917842 0.000191277 -0.000523129 19 6 0.001672331 -0.000671537 -0.001016563 20 1 0.000114574 -0.000136365 -0.000055247 21 1 0.000395587 -0.000030007 -0.000140513 22 6 0.000529376 -0.003713600 0.000219720 23 1 0.000270535 -0.000470072 0.000052997 24 1 -0.000146764 -0.000487936 0.000096289 25 6 -0.001858902 -0.001708746 -0.000002902 26 1 -0.000169308 -0.000021964 0.000120087 27 1 -0.000307174 -0.000189415 -0.000114503 28 6 -0.001961138 -0.000537524 0.001228614 29 1 -0.000204524 -0.000088093 0.000179067 30 1 -0.000197054 -0.000044282 0.000179934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643276 RMS 0.001271537 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 = 0.003251954 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.13723 # 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 -0.496390 0.675121 0.573581 2 6 0 0.827651 0.506551 0.734281 3 6 0 -0.846363 -0.763466 0.948850 4 1 0 -1.075825 -0.847537 2.036544 5 6 0 0.727689 -1.022899 0.805444 6 1 0 1.144681 -1.511837 1.696740 7 6 0 -1.355126 1.665211 -0.091784 8 1 0 -1.456412 2.593214 0.503936 9 1 0 -0.864759 1.970290 -1.043865 10 6 0 -2.736246 1.057724 -0.389044 11 1 0 -3.240258 1.653543 -1.172791 12 1 0 -3.370475 1.131497 0.514856 13 6 0 -2.650276 -0.410868 -0.839416 14 1 0 -3.666486 -0.771010 -1.089195 15 1 0 -2.062009 -0.464543 -1.776283 16 6 0 -2.022480 -1.367326 0.196001 17 1 0 -2.802511 -1.641543 0.936408 18 1 0 -1.732675 -2.311306 -0.299652 19 6 0 2.048525 1.298082 0.543795 20 1 0 2.553759 1.494979 1.510054 21 1 0 1.807748 2.292296 0.117470 22 6 0 2.973472 0.502530 -0.401242 23 1 0 3.517134 1.200014 -1.064017 24 1 0 3.740884 -0.026458 0.193136 25 6 0 2.195290 -0.514934 -1.259103 26 1 0 1.504146 0.042382 -1.922455 27 1 0 2.905890 -1.041375 -1.922845 28 6 0 1.373523 -1.572159 -0.474012 29 1 0 0.595560 -1.982343 -1.144336 30 1 0 2.034030 -2.418072 -0.209542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344368 0.000000 3 C 1.527364 2.112181 0.000000 4 H 2.189633 2.674447 1.114809 0.000000 5 C 2.106040 1.534365 1.601720 2.190667 0.000000 6 H 2.955907 2.258478 2.254696 2.342522 1.098796 7 C 1.469835 2.605646 2.690768 3.304798 3.516969 8 H 2.146060 3.102284 3.440554 3.785829 4.235266 9 H 2.104588 2.858074 3.382998 4.180145 3.861996 10 C 2.467790 3.777171 2.945905 3.502926 4.213626 11 H 3.396460 4.636853 4.009243 4.608688 5.178934 12 H 2.910686 4.250056 3.185966 3.390800 4.639053 13 C 2.795560 3.926087 2.564434 3.307676 3.806677 14 H 3.860781 5.015426 3.479480 4.060495 4.791855 15 H 3.044973 3.949189 2.998916 3.956879 3.841808 16 C 2.577422 3.453174 1.521407 2.133995 2.837865 17 H 3.288886 4.222942 2.144222 2.195948 3.586388 18 H 3.348086 3.945200 2.177180 2.834058 2.989083 19 C 2.620222 1.467426 3.576930 4.073518 2.683286 20 H 3.294323 2.135009 4.120237 4.351834 3.189157 21 H 2.851727 2.128364 4.131971 4.675082 3.553921 22 C 3.608325 2.427751 4.244600 4.915516 2.970954 23 H 4.366420 3.308790 5.191050 5.907726 4.027063 24 H 4.311780 3.010625 4.707135 5.222358 3.232207 25 C 3.467003 2.624395 3.766760 4.655332 2.583455 26 H 3.260782 2.780529 3.797192 4.808521 3.029709 27 H 4.555657 3.711532 4.733209 5.618576 3.491198 28 C 3.105527 2.465560 2.757972 3.581519 1.534860 29 H 3.347494 3.126926 2.818906 3.768198 2.177070 30 H 4.072365 3.301450 3.517990 4.145200 2.164078 6 7 8 9 10 6 H 0.000000 7 C 4.420575 0.000000 8 H 5.003990 1.107399 0.000000 9 H 4.865591 1.113549 1.770247 0.000000 10 C 5.100464 1.537823 2.189319 2.182666 0.000000 11 H 6.122216 2.173117 2.622309 2.399989 1.106024 12 H 5.363832 2.171289 2.408397 3.067865 1.106672 13 C 4.695308 2.558608 3.500631 2.983251 1.538502 14 H 5.608706 3.503197 4.329030 3.920007 2.167908 15 H 4.841650 2.805900 3.862127 2.810383 2.167101 16 C 3.507707 3.118407 4.012622 3.743963 2.594727 17 H 4.021847 3.753229 4.464548 4.552110 3.007866 18 H 3.592201 3.999805 4.977589 4.431613 3.516463 19 C 3.168890 3.481894 3.736783 3.385226 4.880779 20 H 3.325853 4.227794 4.277835 4.293564 5.637546 21 H 4.171952 3.231221 3.300705 2.931669 4.735885 22 C 3.435649 4.492699 4.981384 4.159243 5.736661 23 H 4.539213 4.990046 5.397745 4.449126 6.291312 24 H 3.347753 5.377011 5.828480 5.170022 6.592997 25 C 3.291596 4.326791 5.109191 3.947984 5.248839 26 H 3.955172 3.763026 4.599894 3.178122 4.622034 27 H 4.052726 5.369790 6.174884 4.905154 6.212284 28 C 2.183615 4.251140 5.129840 4.228899 4.879929 29 H 2.931659 4.268219 5.278553 4.214966 4.573118 30 H 2.290440 5.307866 6.148596 5.325110 5.904991 11 12 13 14 15 11 H 0.000000 12 H 1.771339 0.000000 13 C 2.172789 2.175230 0.000000 14 H 2.463152 2.506019 1.106695 0.000000 15 H 2.497751 3.083625 1.107547 1.772106 0.000000 16 C 3.533019 2.857074 1.543058 2.170271 2.169443 17 H 3.936742 2.861825 2.165938 2.367984 3.048338 18 H 4.330729 3.898551 2.178302 2.595287 2.387349 19 C 5.571737 5.421638 5.187728 6.293580 5.038462 20 H 6.386974 6.018230 6.019489 7.112120 5.995420 21 H 5.249300 5.321595 5.300633 6.388045 5.114830 22 C 6.366362 6.440536 5.714266 6.795898 5.308676 23 H 6.773469 7.066591 6.378271 7.449159 5.865570 24 H 7.309208 7.212198 6.485435 7.554328 6.143623 25 C 5.852772 6.069219 4.864821 5.869827 4.288894 26 H 5.066281 5.557750 4.317132 5.300128 3.604968 27 H 6.752800 7.075063 5.695818 6.630550 5.003423 28 C 5.672780 5.549156 4.203936 5.140232 3.837396 29 H 5.285261 5.308329 3.619111 4.431186 3.125020 30 H 6.732312 6.506372 5.135011 5.998541 4.800884 16 17 18 19 20 16 C 0.000000 17 H 1.109886 0.000000 18 H 1.104879 1.766628 0.000000 19 C 4.878365 5.685780 5.294956 0.000000 20 H 5.555312 6.233496 6.011353 1.108010 0.000000 21 H 5.298079 6.115574 5.822520 1.108237 1.769615 22 C 5.367737 6.304628 5.484142 1.543219 2.194121 23 H 6.234277 7.212078 6.361927 2.179791 2.764225 24 H 5.917288 6.780632 5.951741 2.177487 2.336303 25 C 4.542410 5.573826 4.424524 2.561057 3.440419 26 H 4.348818 5.436542 4.318604 2.820553 3.872189 27 H 5.374438 6.412595 5.075802 3.506059 4.282743 28 C 3.467522 4.408328 3.197687 3.119270 3.838856 29 H 3.004810 3.999066 2.498476 3.965109 4.792923 30 H 4.209965 5.030738 3.769295 3.791771 4.305706 21 22 23 24 25 21 H 0.000000 22 C 2.198007 0.000000 23 H 2.347551 1.105135 0.000000 24 H 3.019829 1.105457 1.770517 0.000000 25 C 3.150506 1.541664 2.174024 2.176343 0.000000 26 H 3.052144 2.164427 2.475712 3.079523 1.108295 27 H 4.059823 2.168752 2.476899 2.490913 1.105733 28 C 3.933499 2.620967 3.553607 2.904940 1.552222 29 H 4.618885 3.518700 4.320816 3.937942 2.173844 30 H 4.727125 3.073959 4.002534 2.965690 2.179339 26 27 28 29 30 26 H 0.000000 27 H 1.771840 0.000000 28 C 2.172968 2.174626 0.000000 29 H 2.351703 2.613259 1.105809 0.000000 30 H 3.044451 2.364496 1.105343 1.769999 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): 1.7037020 0.7112562 0.6171871 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 419.5881124045 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000028 -0.000344 0.000064 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) = 0.243244478173E-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 -0.000367865 0.002609394 -0.000107336 2 6 -0.000278010 0.002175444 -0.001302604 3 6 0.000056463 0.002220484 0.000136280 4 1 -0.000188440 0.000240145 -0.000043899 5 6 -0.000543163 0.002199975 0.000742487 6 1 -0.000008036 0.000307720 0.000110390 7 6 -0.003208682 0.002218115 0.002947126 8 1 -0.000520187 -0.000018193 0.000488705 9 1 -0.000403646 0.000569520 0.000332600 10 6 -0.001426697 -0.001814286 0.001982169 11 1 -0.000308628 -0.000138645 0.000311264 12 1 -0.000092405 -0.000510230 0.000196334 13 6 0.002753279 -0.000530761 -0.001576069 14 1 0.000336279 -0.000209136 -0.000282130 15 1 0.000305664 0.000284975 -0.000089479 16 6 0.004439476 -0.001352610 -0.003435694 17 1 0.000394141 -0.000669893 -0.000549959 18 1 0.000863851 0.000193767 -0.000500318 19 6 0.001585380 -0.000589759 -0.001091822 20 1 0.000109918 -0.000113482 -0.000066226 21 1 0.000374523 -0.000031429 -0.000155220 22 6 0.000498382 -0.003586376 0.000182619 23 1 0.000262127 -0.000459561 0.000048295 24 1 -0.000146951 -0.000467192 0.000096055 25 6 -0.001757274 -0.001695865 0.000006496 26 1 -0.000156456 -0.000029616 0.000109725 27 1 -0.000291516 -0.000191530 -0.000102727 28 6 -0.001880783 -0.000490134 0.001257497 29 1 -0.000205269 -0.000073739 0.000183071 30 1 -0.000195474 -0.000047102 0.000172367 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439476 RMS 0.001223393 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 = 0.003274844 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 6.31263 # 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 -0.497090 0.680065 0.573415 2 6 0 0.827115 0.510777 0.731789 3 6 0 -0.846189 -0.759236 0.949097 4 1 0 -1.080164 -0.842200 2.035631 5 6 0 0.726721 -1.018613 0.806957 6 1 0 1.144612 -1.504683 1.699424 7 6 0 -1.361374 1.669378 -0.085992 8 1 0 -1.468439 2.592982 0.515541 9 1 0 -0.873917 1.983464 -1.036456 10 6 0 -2.739046 1.054217 -0.385188 11 1 0 -3.247466 1.650550 -1.165647 12 1 0 -3.372848 1.119697 0.519662 13 6 0 -2.644959 -0.411806 -0.842554 14 1 0 -3.658871 -0.775838 -1.095875 15 1 0 -2.054788 -0.457859 -1.778653 16 6 0 -2.013900 -1.369778 0.189268 17 1 0 -2.794144 -1.656913 0.924295 18 1 0 -1.712727 -2.307547 -0.311609 19 6 0 2.051561 1.296994 0.541576 20 1 0 2.556296 1.492585 1.508401 21 1 0 1.816250 2.291696 0.113596 22 6 0 2.974417 0.495581 -0.400913 23 1 0 3.523290 1.189488 -1.063054 24 1 0 3.737573 -0.037281 0.195481 25 6 0 2.191921 -0.518271 -1.259075 26 1 0 1.500566 0.041624 -1.920029 27 1 0 2.899292 -1.045940 -1.925177 28 6 0 1.369896 -1.573093 -0.471514 29 1 0 0.590750 -1.983957 -1.140024 30 1 0 2.029491 -2.419224 -0.205562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344344 0.000000 3 C 1.527938 2.111896 0.000000 4 H 2.189827 2.677361 1.114533 0.000000 5 C 2.106599 1.534524 1.600476 2.192167 0.000000 6 H 2.955707 2.258141 2.254322 2.345537 1.098815 7 C 1.469879 2.607797 2.689794 3.299756 3.518919 8 H 2.146188 3.106753 3.436937 3.776494 4.236422 9 H 2.105358 2.861644 3.386088 4.179071 3.869454 10 C 2.466835 3.776304 2.941401 3.494089 4.210626 11 H 3.395695 4.636977 4.005664 4.599911 5.177814 12 H 2.909665 4.249174 3.177863 3.376922 4.632642 13 C 2.794725 3.922374 2.562478 3.304205 3.802279 14 H 3.860445 5.011967 3.477552 4.057150 4.786766 15 H 3.041959 3.942834 2.998693 3.955550 3.838830 16 C 2.578786 3.449955 1.521069 2.135243 2.831230 17 H 3.295609 4.224862 2.144987 2.199217 3.580180 18 H 3.344677 3.934772 2.176588 2.838471 2.977154 19 C 2.622449 1.467509 3.576465 4.076279 2.680981 20 H 3.295081 2.134746 4.118303 4.353508 3.185197 21 H 2.856629 2.128901 4.134589 4.680249 3.553303 22 C 3.610361 2.427786 4.241947 4.915895 2.967131 23 H 4.370469 3.309300 5.190242 5.909432 4.024108 24 H 4.311588 3.009777 4.701066 5.219639 3.225235 25 C 3.467680 2.623961 3.763535 4.654735 2.581790 26 H 3.258144 2.775929 3.792165 4.805056 3.026448 27 H 4.556036 3.711704 4.729933 5.618325 3.490754 28 C 3.107126 2.466792 2.755273 3.580890 1.534800 29 H 3.349072 3.127819 2.815876 3.765680 2.177409 30 H 4.073820 3.302914 3.515442 4.144865 2.164282 6 7 8 9 10 6 H 0.000000 7 C 4.420671 0.000000 8 H 5.002047 1.107407 0.000000 9 H 4.871002 1.113394 1.770216 0.000000 10 C 5.096702 1.538155 2.189418 2.183199 0.000000 11 H 6.120006 2.173328 2.622881 2.400262 1.105992 12 H 5.355992 2.171404 2.407771 3.067940 1.106683 13 C 4.692214 2.559551 3.501053 2.985215 1.538590 14 H 5.605208 3.503918 4.329388 3.920873 2.168008 15 H 4.840353 2.805541 3.861963 2.811649 2.167101 16 C 3.503565 3.120581 4.013409 3.747825 2.594531 17 H 4.017187 3.760017 4.470591 4.558965 3.011314 18 H 3.585140 3.998785 4.975846 4.431905 3.515708 19 C 3.164263 3.490076 3.751089 3.394090 4.885463 20 H 3.318578 4.233377 4.288956 4.299258 5.640788 21 H 4.168746 3.244134 3.322877 2.941874 4.746668 22 C 3.429381 4.502894 4.997794 4.174611 5.740730 23 H 4.532985 5.004486 5.420251 4.468392 6.300369 24 H 3.337449 5.384344 5.841514 5.183330 6.593568 25 C 3.289769 4.334493 5.121269 3.963281 5.248889 26 H 3.951988 3.768816 4.610469 3.192117 4.621190 27 H 4.053033 5.376692 6.186754 4.919777 6.210723 28 C 2.183668 4.257003 5.136789 4.242988 4.877870 29 H 2.932393 4.274181 5.284840 4.230414 4.570320 30 H 2.290932 5.313090 6.154488 5.338897 5.902204 11 12 13 14 15 11 H 0.000000 12 H 1.771381 0.000000 13 C 2.172721 2.175077 0.000000 14 H 2.462008 2.506955 1.106666 0.000000 15 H 2.498728 3.083539 1.107566 1.772111 0.000000 16 C 3.532684 2.855414 1.542920 2.170319 2.169327 17 H 3.938613 2.864994 2.166634 2.367517 3.048000 18 H 4.330281 3.897822 2.178254 2.597822 2.385491 19 C 5.578467 5.427350 5.185857 6.291813 5.032402 20 H 6.392115 6.022574 6.017204 7.110295 5.989245 21 H 5.262010 5.335280 5.303351 6.391364 5.111320 22 C 6.374213 6.443970 5.709271 6.789697 5.300954 23 H 6.787211 7.075774 6.376524 7.446275 5.860101 24 H 7.313837 7.211226 6.477229 7.544564 6.133966 25 C 5.856573 6.067413 4.855948 5.858732 4.278803 26 H 5.069669 5.555583 4.307195 5.288409 3.593051 27 H 6.755041 7.071560 5.684445 6.615905 4.991014 28 C 5.673951 5.543209 4.195869 5.129711 3.831556 29 H 5.286038 5.300692 3.609703 4.418232 3.120208 30 H 6.732838 6.498860 5.126984 5.987557 4.796135 16 17 18 19 20 16 C 0.000000 17 H 1.109727 0.000000 18 H 1.104986 1.766422 0.000000 19 C 4.874809 5.687961 5.281146 0.000000 20 H 5.551570 6.236003 5.998166 1.108046 0.000000 21 H 5.299261 6.124090 5.812703 1.108139 1.769669 22 C 5.358282 6.298071 5.462126 1.543441 2.194156 23 H 6.227249 7.208435 6.341119 2.179996 2.763934 24 H 5.903815 6.768878 5.925961 2.177775 2.336592 25 C 4.528983 5.560976 4.398349 2.560709 3.440238 26 H 4.335050 5.423997 4.293119 2.817631 3.869624 27 H 5.358657 6.395936 5.046382 3.506117 4.283832 28 C 3.453700 4.392555 3.172941 3.119041 3.837446 29 H 2.988048 3.978175 2.469208 3.965651 4.792064 30 H 4.195979 5.012500 3.745386 3.790643 4.303190 21 22 23 24 25 21 H 0.000000 22 C 2.198204 0.000000 23 H 2.348053 1.105079 0.000000 24 H 3.020318 1.105456 1.770534 0.000000 25 C 3.149804 1.541635 2.174260 2.176263 0.000000 26 H 3.049280 2.164723 2.478590 3.079904 1.108294 27 H 4.058249 2.169173 2.475836 2.493451 1.105667 28 C 3.934231 2.618947 3.552306 2.899913 1.551975 29 H 4.621106 3.517991 4.321628 3.933906 2.173973 30 H 4.726532 3.070364 3.998691 2.958383 2.179426 26 27 28 29 30 26 H 0.000000 27 H 1.771794 0.000000 28 C 2.173150 2.174874 0.000000 29 H 2.353541 2.612606 1.105796 0.000000 30 H 3.045478 2.366334 1.105321 1.769930 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): 1.7039273 0.7119866 0.6174907 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 419.6519227108 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000023 -0.000338 0.000062 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) = 0.236368364487E-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=7.08D-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=8.69D-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=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.74D-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 -0.000356274 0.002425787 -0.000071136 2 6 -0.000252907 0.002111845 -0.001226059 3 6 0.000079946 0.002046294 0.000109793 4 1 -0.000181653 0.000213335 -0.000046746 5 6 -0.000434556 0.002139983 0.000786988 6 1 0.000000686 0.000302566 0.000112964 7 6 -0.003119290 0.002027424 0.002917593 8 1 -0.000497989 -0.000032731 0.000479981 9 1 -0.000394866 0.000540095 0.000330583 10 6 -0.001411834 -0.001742917 0.001929123 11 1 -0.000298933 -0.000128076 0.000306926 12 1 -0.000089251 -0.000496854 0.000188467 13 6 0.002639350 -0.000420666 -0.001606678 14 1 0.000326414 -0.000193855 -0.000284627 15 1 0.000294415 0.000287112 -0.000088892 16 6 0.004244412 -0.001190450 -0.003364722 17 1 0.000381181 -0.000618855 -0.000533579 18 1 0.000813970 0.000195336 -0.000478342 19 6 0.001490975 -0.000512593 -0.001162329 20 1 0.000104233 -0.000090640 -0.000076626 21 1 0.000352039 -0.000033157 -0.000169550 22 6 0.000466242 -0.003453233 0.000151216 23 1 0.000252689 -0.000447901 0.000043767 24 1 -0.000146307 -0.000445216 0.000095957 25 6 -0.001654058 -0.001682817 0.000020316 26 1 -0.000144012 -0.000037134 0.000100147 27 1 -0.000275342 -0.000192808 -0.000091045 28 6 -0.001794771 -0.000457335 0.001275058 29 1 -0.000202733 -0.000063492 0.000184804 30 1 -0.000191775 -0.000049048 0.000166648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244412 RMS 0.001176985 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 = 0.003307443 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 6.48803 # 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 -0.497796 0.684849 0.573320 2 6 0 0.826604 0.515034 0.729347 3 6 0 -0.845969 -0.755176 0.949302 4 1 0 -1.084511 -0.837271 2.034618 5 6 0 0.725913 -1.014287 0.808599 6 1 0 1.144721 -1.497393 1.702259 7 6 0 -1.367684 1.673343 -0.080034 8 1 0 -1.480417 2.592421 0.527389 9 1 0 -0.883212 1.996472 -1.028814 10 6 0 -2.741916 1.050716 -0.381287 11 1 0 -3.254722 1.647684 -1.158334 12 1 0 -3.375240 1.107758 0.524480 13 6 0 -2.639651 -0.412566 -0.845863 14 1 0 -3.651191 -0.780497 -1.102868 15 1 0 -2.047534 -0.450868 -1.781099 16 6 0 -2.005370 -1.372016 0.182420 17 1 0 -2.785727 -1.671710 0.912066 18 1 0 -1.693157 -2.303565 -0.323503 19 6 0 2.054518 1.296016 0.539129 20 1 0 2.558781 1.490648 1.506433 21 1 0 1.824532 2.291026 0.109225 22 6 0 2.975332 0.488631 -0.400629 23 1 0 3.529456 1.178841 -1.062166 24 1 0 3.734153 -0.047993 0.197921 25 6 0 2.188630 -0.521714 -1.259014 26 1 0 1.497146 0.040652 -1.917730 27 1 0 2.892827 -1.050707 -1.927317 28 6 0 1.366305 -1.574009 -0.468890 29 1 0 0.585843 -1.985428 -1.135519 30 1 0 2.024883 -2.420461 -0.201544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344328 0.000000 3 C 1.528483 2.111709 0.000000 4 H 2.190086 2.680452 1.114250 0.000000 5 C 2.107103 1.534680 1.599296 2.193649 0.000000 6 H 2.955427 2.257791 2.254036 2.348554 1.098826 7 C 1.469931 2.609919 2.688759 3.294711 3.520820 8 H 2.146272 3.111056 3.433211 3.767129 4.237371 9 H 2.106118 2.865181 3.389085 4.177946 3.876859 10 C 2.466010 3.775553 2.937061 3.485409 4.207839 11 H 3.395043 4.637182 4.002244 4.591269 5.176907 12 H 2.908767 4.248387 3.169891 3.363196 4.626366 13 C 2.793912 3.918757 2.560722 3.300910 3.798202 14 H 3.860149 5.008599 3.475819 4.053996 4.781988 15 H 3.038886 3.936493 2.998575 3.954290 3.836142 16 C 2.579976 3.446762 1.520793 2.136486 2.824886 17 H 3.301932 4.226604 2.145713 2.202396 3.574148 18 H 3.341228 3.924563 2.176068 2.842746 2.965771 19 C 2.624690 1.467612 3.576094 4.079326 2.678676 20 H 3.295857 2.134507 4.116605 4.355659 3.181364 21 H 2.861537 2.129450 4.137227 4.685713 3.552630 22 C 3.612436 2.427874 4.239304 4.916377 2.963254 23 H 4.374654 3.309919 5.189486 5.911300 4.021122 24 H 4.311308 3.008862 4.694912 5.216890 3.218099 25 C 3.468447 2.623650 3.760312 4.654142 2.580153 26 H 3.255781 2.771584 3.787268 4.801745 3.023336 27 H 4.556497 3.711965 4.726613 5.617980 3.490283 28 C 3.108619 2.468025 2.752437 3.580061 1.534721 29 H 3.350340 3.128578 2.812487 3.762727 2.177689 30 H 4.075203 3.304476 3.512750 4.144303 2.164495 6 7 8 9 10 6 H 0.000000 7 C 4.420669 0.000000 8 H 4.999825 1.107418 0.000000 9 H 4.876307 1.113243 1.770192 0.000000 10 C 5.093130 1.538484 2.189503 2.183696 0.000000 11 H 6.117974 2.173546 2.623423 2.400518 1.105958 12 H 5.348273 2.171545 2.407195 3.068019 1.106692 13 C 4.689483 2.560354 3.501370 2.986974 1.538663 14 H 5.602094 3.504558 4.329731 3.921575 2.168134 15 H 4.839369 2.805012 3.861651 2.812659 2.167117 16 C 3.499815 3.122457 4.013893 3.751405 2.594204 17 H 4.012882 3.766231 4.476006 4.565320 3.014347 18 H 3.578712 3.997626 4.973928 4.432132 3.514888 19 C 3.159705 3.498171 3.765178 3.402843 4.890103 20 H 3.311541 4.238795 4.299715 4.304724 5.643971 21 H 4.165575 3.256929 3.344905 2.951910 4.757248 22 C 3.423093 4.513104 5.014065 4.190055 5.744844 23 H 4.526724 5.019073 5.442768 4.487903 6.309526 24 H 3.327003 5.391567 5.854236 5.196612 6.594097 25 C 3.287983 4.342307 5.133320 3.978751 5.249116 26 H 3.948936 3.774925 4.621257 3.206479 4.620664 27 H 4.053297 5.383759 6.198647 4.934681 6.209390 28 C 2.183771 4.262769 5.143494 4.257014 4.875893 29 H 2.933173 4.279827 5.290689 4.245590 4.567386 30 H 2.291551 5.318224 6.160151 5.352634 5.899471 11 12 13 14 15 11 H 0.000000 12 H 1.771415 0.000000 13 C 2.172690 2.174930 0.000000 14 H 2.460961 2.507971 1.106634 0.000000 15 H 2.499812 3.083475 1.107581 1.772109 0.000000 16 C 3.532292 2.853564 1.542797 2.170388 2.169262 17 H 3.940164 2.867611 2.167279 2.367119 3.047708 18 H 4.329873 3.896871 2.178208 2.600201 2.383832 19 C 5.585076 5.433040 5.183886 6.289926 5.026120 20 H 6.397066 6.026893 6.014916 7.108467 5.982933 21 H 5.274411 5.348849 5.305708 6.394292 5.107269 22 C 6.382091 6.447396 5.704246 6.783408 5.293159 23 H 6.801039 7.085008 6.374735 7.443276 5.854540 24 H 7.318410 7.210123 6.468986 7.534715 6.124274 25 C 5.860588 6.065697 4.847154 5.847637 4.268802 26 H 5.073409 5.553671 4.297371 5.276710 3.581203 27 H 6.757589 7.068165 5.673190 6.601281 4.978790 28 C 5.675255 5.537229 4.187928 5.119263 3.825916 29 H 5.286772 5.292786 3.600224 4.405155 3.115497 30 H 6.733460 6.491285 5.119050 5.976595 4.791542 16 17 18 19 20 16 C 0.000000 17 H 1.109575 0.000000 18 H 1.105088 1.766234 0.000000 19 C 4.871173 5.689855 5.267465 0.000000 20 H 5.547913 6.238393 5.985290 1.108080 0.000000 21 H 5.300130 6.132073 5.802728 1.108041 1.769722 22 C 5.348770 6.291267 5.440321 1.543669 2.194183 23 H 6.220142 7.204497 6.320480 2.180211 2.763537 24 H 5.890281 6.756871 5.900440 2.178063 2.336904 25 C 4.515571 5.548001 4.372465 2.560360 3.440103 26 H 4.321329 5.411371 4.267898 2.814739 3.867098 27 H 5.342899 6.379163 5.017283 3.506170 4.284940 28 C 3.439942 4.376752 3.148603 3.118779 3.836147 29 H 2.971132 3.957084 2.440169 3.966021 4.791189 30 H 4.182058 4.994270 3.721877 3.789680 4.301047 21 22 23 24 25 21 H 0.000000 22 C 2.198390 0.000000 23 H 2.348591 1.105023 0.000000 24 H 3.020849 1.105458 1.770548 0.000000 25 C 3.148992 1.541597 2.174500 2.176170 0.000000 26 H 3.046295 2.165019 2.481481 3.080265 1.108291 27 H 4.056592 2.169595 2.474807 2.495977 1.105603 28 C 3.934804 2.616889 3.550969 2.894835 1.551721 29 H 4.622964 3.517198 4.322364 3.929831 2.174082 30 H 4.725974 3.066888 3.994920 2.951234 2.179518 26 27 28 29 30 26 H 0.000000 27 H 1.771745 0.000000 28 C 2.173335 2.175115 0.000000 29 H 2.355276 2.612053 1.105794 0.000000 30 H 3.046453 2.368088 1.105297 1.769858 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): 1.7042055 0.7126989 0.6177856 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 419.7157498079 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000018 -0.000333 0.000060 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) = 0.229757375827E-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=8.09D-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=3.79D-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 -0.000346788 0.002260881 -0.000032266 2 6 -0.000232923 0.002039743 -0.001156320 3 6 0.000095759 0.001888977 0.000085759 4 1 -0.000174863 0.000189196 -0.000049017 5 6 -0.000348662 0.002070669 0.000810488 6 1 0.000006823 0.000295612 0.000113741 7 6 -0.003024489 0.001858365 0.002883700 8 1 -0.000476293 -0.000044846 0.000470160 9 1 -0.000385104 0.000512173 0.000328070 10 6 -0.001386702 -0.001672337 0.001876310 11 1 -0.000288708 -0.000118781 0.000301793 12 1 -0.000085537 -0.000482876 0.000180506 13 6 0.002534939 -0.000318882 -0.001621394 14 1 0.000317135 -0.000178907 -0.000285633 15 1 0.000284005 0.000288126 -0.000087073 16 6 0.004056231 -0.001044199 -0.003285723 17 1 0.000368227 -0.000572343 -0.000517208 18 1 0.000767715 0.000196208 -0.000457195 19 6 0.001390687 -0.000439697 -0.001227799 20 1 0.000097712 -0.000068228 -0.000086397 21 1 0.000328600 -0.000035027 -0.000183219 22 6 0.000432900 -0.003315645 0.000124601 23 1 0.000242479 -0.000435268 0.000039494 24 1 -0.000145046 -0.000422403 0.000095974 25 6 -0.001549622 -0.001669591 0.000036537 26 1 -0.000131961 -0.000044550 0.000091144 27 1 -0.000258746 -0.000193368 -0.000079585 28 6 -0.001703778 -0.000436180 0.001283423 29 1 -0.000197650 -0.000056518 0.000184791 30 1 -0.000186340 -0.000050303 0.000162340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056231 RMS 0.001131879 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 = 0.003353043 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 6.66343 # 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 -0.498511 0.689492 0.573305 2 6 0 0.826111 0.519303 0.726947 3 6 0 -0.845714 -0.751272 0.949467 4 1 0 -1.088866 -0.832725 2.033511 5 6 0 0.725237 -1.009941 0.810340 6 1 0 1.144967 -1.490003 1.705214 7 6 0 -1.374043 1.677129 -0.073910 8 1 0 -1.492340 2.591559 0.539465 9 1 0 -0.892623 2.009324 -1.020938 10 6 0 -2.744838 1.047225 -0.377339 11 1 0 -3.262008 1.644930 -1.150868 12 1 0 -3.377637 1.095696 0.529304 13 6 0 -2.634342 -0.413149 -0.849323 14 1 0 -3.643438 -0.784974 -1.110156 15 1 0 -2.040232 -0.443580 -1.783597 16 6 0 -1.996891 -1.374050 0.175471 17 1 0 -2.777269 -1.685980 0.899727 18 1 0 -1.673933 -2.299368 -0.335337 19 6 0 2.057375 1.295150 0.536448 20 1 0 2.561189 1.489194 1.504142 21 1 0 1.832548 2.290279 0.104341 22 6 0 2.976211 0.481695 -0.400387 23 1 0 3.535611 1.168096 -1.061351 24 1 0 3.730634 -0.058556 0.200463 25 6 0 2.185429 -0.525267 -1.258916 26 1 0 1.493894 0.039450 -1.915556 27 1 0 2.886524 -1.055672 -1.929254 28 6 0 1.362767 -1.574927 -0.466150 29 1 0 0.580896 -1.986814 -1.130849 30 1 0 2.020246 -2.421774 -0.197459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344319 0.000000 3 C 1.529002 2.111604 0.000000 4 H 2.190403 2.683696 1.113961 0.000000 5 C 2.107562 1.534835 1.598172 2.195113 0.000000 6 H 2.955070 2.257429 2.253817 2.351553 1.098832 7 C 1.469990 2.612013 2.687669 3.289669 3.522672 8 H 2.146322 3.115222 3.429394 3.757750 4.238139 9 H 2.106868 2.868678 3.391989 4.176771 3.884201 10 C 2.465296 3.774894 2.932862 3.476875 4.205227 11 H 3.394488 4.637449 3.998958 4.582749 5.176176 12 H 2.907972 4.247680 3.162034 3.349615 4.620201 13 C 2.793110 3.915205 2.559134 3.297769 3.794392 14 H 3.859878 5.005293 3.474254 4.051020 4.777471 15 H 3.035744 3.930127 2.998531 3.953081 3.833678 16 C 2.581011 3.443581 1.520570 2.137723 2.818797 17 H 3.307893 4.228176 2.146406 2.205497 3.568272 18 H 3.337743 3.914533 2.175608 2.846891 2.954862 19 C 2.626925 1.467733 3.575801 4.082631 2.676389 20 H 3.296626 2.134295 4.115135 4.358261 3.177697 21 H 2.866406 2.130002 4.139849 4.691429 3.551904 22 C 3.614547 2.428009 4.236676 4.916951 2.959345 23 H 4.378962 3.310640 5.188774 5.913311 4.018119 24 H 4.310946 3.007884 4.688691 5.214114 3.210841 25 C 3.469324 2.623457 3.757108 4.653559 2.578544 26 H 3.253715 2.767493 3.782507 4.798590 3.020358 27 H 4.557067 3.712311 4.723271 5.617556 3.489789 28 C 3.110051 2.469267 2.749503 3.579060 1.534627 29 H 3.351399 3.129243 2.808825 3.759415 2.177919 30 H 4.076541 3.306118 3.509949 4.143535 2.164712 6 7 8 9 10 6 H 0.000000 7 C 4.420568 0.000000 8 H 4.997350 1.107432 0.000000 9 H 4.881493 1.113095 1.770174 0.000000 10 C 5.089709 1.538808 2.189578 2.184160 0.000000 11 H 6.116080 2.173772 2.623939 2.400759 1.105921 12 H 5.340651 2.171709 2.406668 3.068103 1.106700 13 C 4.687052 2.561031 3.501595 2.988547 1.538723 14 H 5.599303 3.505127 4.330064 3.922123 2.168284 15 H 4.838625 2.804326 3.861201 2.813431 2.167148 16 C 3.496403 3.124072 4.014115 3.754734 2.593761 17 H 4.008885 3.771938 4.480867 4.571227 3.017011 18 H 3.572830 3.996350 4.971863 4.432305 3.514013 19 C 3.155246 3.506148 3.779042 3.411449 4.894663 20 H 3.304804 4.244009 4.310093 4.309917 5.647055 21 H 4.162462 3.269549 3.366746 2.961713 4.767563 22 C 3.416812 4.523313 5.030189 4.205546 5.748979 23 H 4.520459 5.033772 5.465268 4.507611 6.318744 24 H 3.316473 5.398667 5.866642 5.209842 6.594570 25 C 3.286234 4.350244 5.145363 3.994395 5.249518 26 H 3.946004 3.781364 4.632276 3.221213 4.620451 27 H 4.053519 5.391004 6.210581 4.949868 6.208289 28 C 2.183911 4.268472 5.150000 4.270999 4.874011 29 H 2.933982 4.285252 5.296202 4.260571 4.564392 30 H 2.292264 5.323295 6.165616 5.366335 5.896807 11 12 13 14 15 11 H 0.000000 12 H 1.771442 0.000000 13 C 2.172690 2.174790 0.000000 14 H 2.459997 2.509064 1.106599 0.000000 15 H 2.500992 3.083429 1.107593 1.772101 0.000000 16 C 3.531846 2.851543 1.542685 2.170475 2.169240 17 H 3.941430 2.869734 2.167880 2.366789 3.047459 18 H 4.329499 3.895725 2.178163 2.602438 2.382348 19 C 5.591530 5.438675 5.181781 6.287884 5.019579 20 H 6.401792 6.031152 6.012591 7.106602 5.976447 21 H 5.286446 5.362242 5.307646 6.396765 5.102618 22 C 6.389969 6.450791 5.699175 6.777018 5.285272 23 H 6.814911 7.094253 6.372882 7.440136 5.848860 24 H 7.322909 7.208880 6.460705 7.524782 6.114543 25 C 5.864810 6.064070 4.838443 5.836546 4.258893 26 H 5.077491 5.552009 4.287660 5.265028 3.569422 27 H 6.760442 7.064885 5.662071 6.586699 4.966769 28 C 5.676694 5.531237 4.180124 5.108900 3.820473 29 H 5.287521 5.284691 3.590744 4.392021 3.110942 30 H 6.734187 6.483665 5.111232 5.965689 4.787125 16 17 18 19 20 16 C 0.000000 17 H 1.109431 0.000000 18 H 1.105188 1.766063 0.000000 19 C 4.867444 5.691475 5.253877 0.000000 20 H 5.544333 6.240688 5.972699 1.108112 0.000000 21 H 5.300657 6.139518 5.792545 1.107946 1.769773 22 C 5.339209 6.284238 5.418707 1.543901 2.194204 23 H 6.212956 7.200281 6.299980 2.180433 2.763035 24 H 5.876708 6.744649 5.875174 2.178349 2.337244 25 C 4.502188 5.534922 4.346850 2.560010 3.440020 26 H 4.307662 5.398681 4.242910 2.811871 3.864610 27 H 5.327192 6.362309 4.988498 3.506214 4.286069 28 C 3.426271 4.360946 3.124655 3.118498 3.834984 29 H 2.954139 3.935863 2.411386 3.966253 4.790342 30 H 4.168236 4.976079 3.698777 3.788868 4.299271 21 22 23 24 25 21 H 0.000000 22 C 2.198566 0.000000 23 H 2.349161 1.104965 0.000000 24 H 3.021423 1.105462 1.770560 0.000000 25 C 3.148062 1.541551 2.174742 2.176067 0.000000 26 H 3.043173 2.165313 2.484375 3.080609 1.108288 27 H 4.054844 2.170017 2.473805 2.498491 1.105539 28 C 3.935222 2.614808 3.549605 2.889732 1.551463 29 H 4.624484 3.516340 4.323035 3.925739 2.174177 30 H 4.725437 3.063524 3.991216 2.944244 2.179613 26 27 28 29 30 26 H 0.000000 27 H 1.771693 0.000000 28 C 2.173519 2.175347 0.000000 29 H 2.356921 2.611589 1.105802 0.000000 30 H 3.047380 2.369765 1.105270 1.769784 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): 1.7045254 0.7133975 0.6180718 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 419.7796011539 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.223404278803E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=8.56D-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=3.00D-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 -0.000339402 0.002110827 0.000007487 2 6 -0.000217675 0.001961080 -0.001093342 3 6 0.000105028 0.001745539 0.000064505 4 1 -0.000168119 0.000167355 -0.000050753 5 6 -0.000280574 0.001994453 0.000817763 6 1 0.000010986 0.000287369 0.000113156 7 6 -0.002925211 0.001707983 0.002846073 8 1 -0.000455064 -0.000054968 0.000459593 9 1 -0.000374508 0.000485755 0.000325179 10 6 -0.001352896 -0.001602023 0.001823480 11 1 -0.000278028 -0.000110489 0.000295977 12 1 -0.000081364 -0.000468354 0.000172482 13 6 0.002437941 -0.000224326 -0.001622766 14 1 0.000308260 -0.000164229 -0.000285321 15 1 0.000274221 0.000288134 -0.000084256 16 6 0.003873820 -0.000912204 -0.003200337 17 1 0.000355288 -0.000529840 -0.000500955 18 1 0.000724628 0.000196516 -0.000436864 19 6 0.001286058 -0.000370807 -0.001288117 20 1 0.000090538 -0.000046526 -0.000095525 21 1 0.000304591 -0.000036928 -0.000196035 22 6 0.000398567 -0.003174813 0.000101930 23 1 0.000231708 -0.000421815 0.000035508 24 1 -0.000143303 -0.000399057 0.000096064 25 6 -0.001444485 -0.001656135 0.000053878 26 1 -0.000120290 -0.000051872 0.000082567 27 1 -0.000241838 -0.000193336 -0.000068411 28 6 -0.001608752 -0.000424152 0.001284475 29 1 -0.000190621 -0.000052136 0.000183453 30 1 -0.000179505 -0.000051002 0.000159114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873820 RMS 0.001087829 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 = 0.003413154 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 6.83883 # 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 -0.499242 0.694005 0.573378 2 6 0 0.825626 0.523567 0.724582 3 6 0 -0.845436 -0.747513 0.949595 4 1 0 -1.093224 -0.828544 2.032319 5 6 0 0.724667 -1.005592 0.812154 6 1 0 1.145314 -1.482540 1.708264 7 6 0 -1.380440 1.680755 -0.067622 8 1 0 -1.504203 2.590419 0.551759 9 1 0 -0.902131 2.022033 -1.012825 10 6 0 -2.747797 1.043746 -0.373347 11 1 0 -3.269308 1.642277 -1.143258 12 1 0 -3.380025 1.083526 0.534126 13 6 0 -2.629024 -0.413554 -0.852915 14 1 0 -3.635605 -0.789258 -1.117723 15 1 0 -2.032873 -0.436003 -1.786125 16 6 0 -1.988464 -1.375892 0.168432 17 1 0 -2.768779 -1.699763 0.887280 18 1 0 -1.655024 -2.294961 -0.347117 19 6 0 2.060113 1.294398 0.533529 20 1 0 2.563495 1.488242 1.501523 21 1 0 1.840256 2.289449 0.098930 22 6 0 2.977049 0.474789 -0.400183 23 1 0 3.541734 1.157276 -1.060610 24 1 0 3.727022 -0.068934 0.203113 25 6 0 2.182330 -0.528937 -1.258774 26 1 0 1.490816 0.038003 -1.913512 27 1 0 2.880408 -1.060831 -1.930975 28 6 0 1.359297 -1.575866 -0.463301 29 1 0 0.575955 -1.988170 -1.126037 30 1 0 2.015614 -2.423154 -0.193279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344316 0.000000 3 C 1.529498 2.111569 0.000000 4 H 2.190771 2.687073 1.113667 0.000000 5 C 2.107984 1.534988 1.597097 2.196560 0.000000 6 H 2.954637 2.257055 2.253648 2.354522 1.098834 7 C 1.470057 2.614077 2.686531 3.284635 3.524478 8 H 2.146346 3.119271 3.425498 3.748369 4.238746 9 H 2.107610 2.872130 3.394804 4.175548 3.891470 10 C 2.464672 3.774307 2.928782 3.468474 4.202762 11 H 3.394014 4.637761 3.995784 4.574340 5.175586 12 H 2.907263 4.247037 3.154276 3.336173 4.614131 13 C 2.792306 3.911687 2.557686 3.294765 3.790806 14 H 3.859620 5.002017 3.472836 4.048211 4.773175 15 H 3.032524 3.923703 2.998535 3.951904 3.831385 16 C 2.581906 3.440400 1.520391 2.138953 2.812931 17 H 3.313527 4.229588 2.147071 2.208534 3.562539 18 H 3.334226 3.904646 2.175199 2.850914 2.944369 19 C 2.629136 1.467869 3.575573 4.086169 2.674135 20 H 3.297366 2.134110 4.113884 4.361288 3.174229 21 H 2.871200 2.130552 4.142428 4.697358 3.551130 22 C 3.616694 2.428188 4.234066 4.917607 2.955421 23 H 4.383380 3.311455 5.188102 5.915447 4.015110 24 H 4.310507 3.006839 4.682422 5.211311 3.203497 25 C 3.470331 2.623378 3.753936 4.652989 2.576960 26 H 3.251967 2.763655 3.777895 4.795596 3.017504 27 H 4.557770 3.712739 4.719933 5.617064 3.489274 28 C 3.111460 2.470524 2.746505 3.577914 1.534521 29 H 3.352331 3.129848 2.804965 3.755809 2.178109 30 H 4.077861 3.307825 3.507071 4.142577 2.164930 6 7 8 9 10 6 H 0.000000 7 C 4.420367 0.000000 8 H 4.994642 1.107447 0.000000 9 H 4.886552 1.112950 1.770162 0.000000 10 C 5.086408 1.539128 2.189645 2.184596 0.000000 11 H 6.114291 2.174005 2.624434 2.400990 1.105882 12 H 5.333103 2.171894 2.406189 3.068193 1.106707 13 C 4.684869 2.561597 3.501740 2.989952 1.538771 14 H 5.596787 3.505631 4.330388 3.922530 2.168456 15 H 4.838064 2.803496 3.860625 2.813985 2.167191 16 C 3.493282 3.125461 4.014109 3.757843 2.593215 17 H 4.005162 3.777198 4.485242 4.576739 3.019348 18 H 3.567423 3.994976 4.969674 4.432432 3.513091 19 C 3.150912 3.513980 3.792670 3.419876 4.899107 20 H 3.298413 4.248988 4.320071 4.314794 5.650004 21 H 4.159423 3.281939 3.388368 2.971228 4.777557 22 C 3.410563 4.533504 5.046157 4.221059 5.753113 23 H 4.514213 5.048549 5.487723 4.527475 6.327987 24 H 3.305900 5.405633 5.878726 5.222998 6.594971 25 C 3.284521 4.358315 5.157416 4.010217 5.250092 26 H 3.943182 3.788146 4.643546 3.236327 4.620549 27 H 4.053696 5.398445 6.222572 4.965346 6.207427 28 C 2.184077 4.274143 5.156346 4.284963 4.872236 29 H 2.934807 4.290540 5.301465 4.275428 4.561402 30 H 2.293042 5.328325 6.170909 5.380017 5.894227 11 12 13 14 15 11 H 0.000000 12 H 1.771462 0.000000 13 C 2.172718 2.174657 0.000000 14 H 2.459103 2.510228 1.106563 0.000000 15 H 2.502259 3.083399 1.107601 1.772089 0.000000 16 C 3.531351 2.849370 1.542583 2.170578 2.169252 17 H 3.942442 2.871417 2.168443 2.366526 3.047252 18 H 4.329157 3.894405 2.178118 2.604549 2.381016 19 C 5.597800 5.444223 5.179510 6.285655 5.012745 20 H 6.406262 6.035319 6.010196 7.104667 5.969753 21 H 5.298066 5.375404 5.309114 6.398729 5.097318 22 C 6.397826 6.454137 5.694047 6.770515 5.277281 23 H 6.828788 7.103475 6.370941 7.436830 5.843043 24 H 7.327318 7.207485 6.452385 7.514768 6.104768 25 C 5.869231 6.062534 4.829820 5.825463 4.249078 26 H 5.081906 5.550597 4.278066 5.253363 3.557708 27 H 6.763601 7.061728 5.651108 6.572180 4.954969 28 C 5.678272 5.525251 4.172466 5.098633 3.815228 29 H 5.288335 5.276479 3.581326 4.378891 3.106593 30 H 6.735028 6.476021 5.103555 5.954871 4.782904 16 17 18 19 20 16 C 0.000000 17 H 1.109292 0.000000 18 H 1.105287 1.765913 0.000000 19 C 4.863611 5.692832 5.240350 0.000000 20 H 5.540824 6.242902 5.960369 1.108143 0.000000 21 H 5.300816 6.146423 5.782106 1.107854 1.769823 22 C 5.329602 6.277004 5.397261 1.544134 2.194219 23 H 6.205688 7.195799 6.279594 2.180661 2.762428 24 H 5.863114 6.732244 5.850159 2.178631 2.337619 25 C 4.488849 5.521763 4.321486 2.559656 3.439991 26 H 4.294062 5.385946 4.218130 2.809028 3.862162 27 H 5.311561 6.345401 4.960023 3.506247 4.287220 28 C 3.412708 4.345162 3.101085 3.118209 3.833978 29 H 2.937137 3.914572 2.382877 3.966376 4.789554 30 H 4.154544 4.957956 3.676096 3.788196 4.297855 21 22 23 24 25 21 H 0.000000 22 C 2.198728 0.000000 23 H 2.349761 1.104908 0.000000 24 H 3.022038 1.105468 1.770570 0.000000 25 C 3.147011 1.541501 2.174986 2.175957 0.000000 26 H 3.039908 2.165603 2.487263 3.080934 1.108284 27 H 4.053000 2.170436 2.472830 2.500989 1.105476 28 C 3.935490 2.612717 3.548220 2.884626 1.551199 29 H 4.625692 3.515435 4.323650 3.921648 2.174263 30 H 4.724909 3.060268 3.987579 2.937413 2.179709 26 27 28 29 30 26 H 0.000000 27 H 1.771640 0.000000 28 C 2.173702 2.175570 0.000000 29 H 2.358487 2.611204 1.105820 0.000000 30 H 3.048263 2.371367 1.105243 1.769708 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): 1.7048768 0.7140859 0.6183498 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 419.8434628042 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.217302660405E-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 -0.000333996 0.001972615 0.000046820 2 6 -0.000206676 0.001877533 -0.001036766 3 6 0.000108960 0.001613455 0.000045986 4 1 -0.000161444 0.000147482 -0.000052010 5 6 -0.000226432 0.001913269 0.000812669 6 1 0.000013654 0.000278229 0.000111557 7 6 -0.002822429 0.001573647 0.002805249 8 1 -0.000434276 -0.000063451 0.000448532 9 1 -0.000363219 0.000460789 0.000321998 10 6 -0.001312020 -0.001531566 0.001770417 11 1 -0.000266970 -0.000102980 0.000289553 12 1 -0.000076857 -0.000453330 0.000164409 13 6 0.002346644 -0.000136113 -0.001612922 14 1 0.000299642 -0.000149799 -0.000283817 15 1 0.000264875 0.000287255 -0.000080659 16 6 0.003696501 -0.000792934 -0.003110072 17 1 0.000342382 -0.000490871 -0.000484878 18 1 0.000684303 0.000196351 -0.000417323 19 6 0.001178542 -0.000305716 -0.001343257 20 1 0.000082878 -0.000025732 -0.000104019 21 1 0.000280337 -0.000038788 -0.000207872 22 6 0.000363590 -0.003031738 0.000082456 23 1 0.000220547 -0.000407676 0.000031803 24 1 -0.000141160 -0.000375416 0.000096171 25 6 -0.001339222 -0.001642380 0.000071558 26 1 -0.000108999 -0.000059094 0.000074325 27 1 -0.000224734 -0.000192823 -0.000057558 28 6 -0.001510714 -0.000419180 0.001279812 29 1 -0.000182141 -0.000049790 0.000181127 30 1 -0.000171568 -0.000051248 0.000156709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003696501 RMS 0.001044718 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 = 0.003488379 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.01423 # 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 -0.499992 0.698399 0.573544 2 6 0 0.825143 0.527813 0.722241 3 6 0 -0.845143 -0.743892 0.949689 4 1 0 -1.097583 -0.824711 2.031047 5 6 0 0.724186 -1.001253 0.814021 6 1 0 1.145734 -1.475027 1.711390 7 6 0 -1.386864 1.684239 -0.061168 8 1 0 -1.516000 2.589021 0.564264 9 1 0 -0.911717 2.034613 -1.004468 10 6 0 -2.750779 1.040287 -0.369310 11 1 0 -3.276607 1.639717 -1.135517 12 1 0 -3.382393 1.071266 0.538939 13 6 0 -2.623688 -0.413779 -0.856623 14 1 0 -3.627686 -0.793333 -1.125554 15 1 0 -2.025450 -0.428143 -1.788664 16 6 0 -1.980089 -1.377550 0.161312 17 1 0 -2.760265 -1.713095 0.874728 18 1 0 -1.636406 -2.290345 -0.358850 19 6 0 2.062714 1.293761 0.530367 20 1 0 2.565679 1.487811 1.498568 21 1 0 1.847619 2.288533 0.092980 22 6 0 2.977841 0.467926 -0.400012 23 1 0 3.547805 1.146402 -1.059940 24 1 0 3.723321 -0.079097 0.205877 25 6 0 2.179345 -0.532729 -1.258587 26 1 0 1.487920 0.036295 -1.911601 27 1 0 2.874505 -1.066183 -1.932472 28 6 0 1.355911 -1.576838 -0.460349 29 1 0 0.571060 -1.989539 -1.121097 30 1 0 2.011020 -2.424596 -0.188982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344319 0.000000 3 C 1.529972 2.111592 0.000000 4 H 2.191185 2.690570 1.113370 0.000000 5 C 2.108378 1.535141 1.596069 2.197990 0.000000 6 H 2.954130 2.256670 2.253517 2.357448 1.098834 7 C 1.470130 2.616109 2.685351 3.279615 3.526238 8 H 2.146348 3.123217 3.421536 3.738996 4.239207 9 H 2.108343 2.875527 3.397536 4.174283 3.898662 10 C 2.464123 3.773769 2.924808 3.460201 4.200421 11 H 3.393607 4.638098 3.992705 4.566036 5.175111 12 H 2.906624 4.246446 3.146609 3.322871 4.608144 13 C 2.791488 3.908177 2.556357 3.291884 3.787405 14 H 3.859361 4.998746 3.471545 4.045558 4.769064 15 H 3.029215 3.917190 2.998566 3.950746 3.829220 16 C 2.582671 3.437205 1.520252 2.140177 2.807264 17 H 3.318863 4.230848 2.147712 2.211518 3.556938 18 H 3.330673 3.894868 2.174831 2.854824 2.934243 19 C 2.631308 1.468017 3.575401 4.089919 2.671929 20 H 3.298057 2.133951 4.112843 4.364721 3.170984 21 H 2.875890 2.131094 4.144939 4.703468 3.550309 22 C 3.618874 2.428404 4.231478 4.918337 2.951495 23 H 4.387897 3.312357 5.187467 5.917695 4.012104 24 H 4.309994 3.005729 4.676117 5.208483 3.196094 25 C 3.471487 2.623412 3.750813 4.652440 2.575404 26 H 3.250557 2.760071 3.773441 4.792769 3.014766 27 H 4.558629 3.713248 4.716620 5.616518 3.488741 28 C 3.112879 2.471799 2.743474 3.576644 1.534404 29 H 3.353203 3.130418 2.800969 3.751961 2.178266 30 H 4.079182 3.309584 3.504141 4.141446 2.165147 6 7 8 9 10 6 H 0.000000 7 C 4.420065 0.000000 8 H 4.991714 1.107462 0.000000 9 H 4.891479 1.112808 1.770154 0.000000 10 C 5.083201 1.539444 2.189707 2.185007 0.000000 11 H 6.112579 2.174245 2.624914 2.401213 1.105841 12 H 5.325615 2.172096 2.405753 3.068287 1.106713 13 C 4.682892 2.562062 3.501814 2.991209 1.538810 14 H 5.594506 3.506075 4.330707 3.922809 2.168648 15 H 4.837639 2.802533 3.859934 2.814344 2.167246 16 C 3.490417 3.126654 4.013906 3.760761 2.592578 17 H 4.001688 3.782064 4.489186 4.581902 3.021397 18 H 3.562434 3.993520 4.967379 4.432523 3.512129 19 C 3.146721 3.521643 3.806053 3.428093 4.903405 20 H 3.292408 4.253699 4.329629 4.319314 5.652785 21 H 4.156474 3.294057 3.409741 2.980403 4.787180 22 C 3.404365 4.543664 5.061964 4.236572 5.757224 23 H 4.508005 5.063375 5.510109 4.547454 6.337222 24 H 3.295322 5.412453 5.890482 5.236056 6.595288 25 C 3.282840 4.366531 5.169495 4.026224 5.250839 26 H 3.940464 3.795287 4.655089 3.251834 4.620955 27 H 4.053829 5.406095 6.234640 4.981125 6.206812 28 C 2.184260 4.279811 5.162566 4.298928 4.870579 29 H 2.935636 4.295760 5.306550 4.290225 4.558470 30 H 2.293865 5.333336 6.176051 5.393696 5.891745 11 12 13 14 15 11 H 0.000000 12 H 1.771477 0.000000 13 C 2.172771 2.174531 0.000000 14 H 2.458270 2.511460 1.106525 0.000000 15 H 2.503606 3.083384 1.107608 1.772073 0.000000 16 C 3.530812 2.847061 1.542487 2.170693 2.169294 17 H 3.943228 2.872710 2.168975 2.366329 3.047083 18 H 4.328841 3.892933 2.178073 2.606545 2.379815 19 C 5.603856 5.449657 5.177045 6.283207 5.005590 20 H 6.410444 6.039368 6.007704 7.102634 5.962821 21 H 5.309224 5.388288 5.310068 6.400132 5.091323 22 C 6.405637 6.457416 5.688851 6.763888 5.269176 23 H 6.842637 7.112644 6.368895 7.433341 5.837071 24 H 7.331620 7.205930 6.444024 7.504675 6.094948 25 C 5.873847 6.061091 4.821291 5.814398 4.239365 26 H 5.086648 5.549437 4.268590 5.241715 3.546065 27 H 6.767069 7.058706 5.640320 6.557748 4.943413 28 C 5.679992 5.519290 4.164967 5.088479 3.810187 29 H 5.289258 5.268210 3.572028 4.365822 3.102494 30 H 6.735991 6.468371 5.096042 5.944173 4.778901 16 17 18 19 20 16 C 0.000000 17 H 1.109157 0.000000 18 H 1.105387 1.765784 0.000000 19 C 4.859667 5.693935 5.226854 0.000000 20 H 5.537379 6.245051 5.948276 1.108171 0.000000 21 H 5.300584 6.152785 5.771370 1.107766 1.769871 22 C 5.319957 6.269584 5.375967 1.544366 2.194231 23 H 6.198339 7.191065 6.259297 2.180891 2.761720 24 H 5.849517 6.719688 5.825393 2.178910 2.338030 25 C 4.475570 5.508543 4.296358 2.559301 3.440020 26 H 4.280539 5.373181 4.193531 2.806210 3.859757 27 H 5.296033 6.328468 4.931853 3.506268 4.288390 28 C 3.399276 4.329423 3.077882 3.117920 3.833141 29 H 2.920183 3.893260 2.354657 3.966412 4.788853 30 H 4.141010 4.939927 3.653846 3.787652 4.296790 21 22 23 24 25 21 H 0.000000 22 C 2.198876 0.000000 23 H 2.350388 1.104850 0.000000 24 H 3.022694 1.105475 1.770578 0.000000 25 C 3.145838 1.541446 2.175229 2.175844 0.000000 26 H 3.036496 2.165889 2.490139 3.081241 1.108280 27 H 4.051058 2.170853 2.471877 2.503470 1.105415 28 C 3.935613 2.610624 3.546822 2.879534 1.550932 29 H 4.626607 3.514497 4.324219 3.917575 2.174345 30 H 4.724382 3.057116 3.984005 2.930743 2.179805 26 27 28 29 30 26 H 0.000000 27 H 1.771585 0.000000 28 C 2.173881 2.175785 0.000000 29 H 2.359985 2.610895 1.105848 0.000000 30 H 3.049104 2.372899 1.105215 1.769632 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): 1.7052503 0.7147670 0.6186196 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 419.9073002008 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000010 -0.000316 0.000052 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) = 0.211446474372E-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=8.08D-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 -0.000330351 0.001843920 0.000084815 2 6 -0.000199382 0.001790539 -0.000986048 3 6 0.000108714 0.001490709 0.000029979 4 1 -0.000154850 0.000129300 -0.000052851 5 6 -0.000183171 0.001828670 0.000798317 6 1 0.000015197 0.000268494 0.000109219 7 6 -0.002717078 0.001453061 0.002761685 8 1 -0.000413918 -0.000070581 0.000437158 9 1 -0.000351375 0.000437193 0.000318588 10 6 -0.001265616 -0.001460690 0.001716929 11 1 -0.000255605 -0.000096075 0.000282577 12 1 -0.000072153 -0.000437854 0.000156298 13 6 0.002259629 -0.000053539 -0.001593654 14 1 0.000291162 -0.000135621 -0.000281223 15 1 0.000255804 0.000285588 -0.000076467 16 6 0.003523869 -0.000685028 -0.003016290 17 1 0.000329533 -0.000455015 -0.000469011 18 1 0.000646395 0.000195774 -0.000398551 19 6 0.001069498 -0.000244262 -0.001393236 20 1 0.000074886 -0.000005979 -0.000111897 21 1 0.000256105 -0.000040563 -0.000218648 22 6 0.000328373 -0.002887276 0.000065524 23 1 0.000209132 -0.000392966 0.000028356 24 1 -0.000138663 -0.000351671 0.000096240 25 6 -0.001234421 -0.001628264 0.000089122 26 1 -0.000098093 -0.000066197 0.000066370 27 1 -0.000207557 -0.000191923 -0.000047047 28 6 -0.001410665 -0.000419593 0.001270748 29 1 -0.000172614 -0.000049022 0.000178080 30 1 -0.000162785 -0.000051131 0.000154920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523869 RMS 0.001002515 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 = 0.003578639 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.18963 # 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 -0.500767 0.702678 0.573807 2 6 0 0.824654 0.532027 0.719917 3 6 0 -0.844843 -0.740403 0.949752 4 1 0 -1.101942 -0.821217 2.029702 5 6 0 0.723779 -0.996935 0.815925 6 1 0 1.146205 -1.467480 1.714577 7 6 0 -1.393305 1.687594 -0.054547 8 1 0 -1.527725 2.587379 0.576980 9 1 0 -0.921363 2.047077 -0.995863 10 6 0 -2.753769 1.036854 -0.365232 11 1 0 -3.283890 1.637245 -1.127657 12 1 0 -3.384733 1.058932 0.543735 13 6 0 -2.618331 -0.413823 -0.860433 14 1 0 -3.619681 -0.797186 -1.133632 15 1 0 -2.017959 -0.420004 -1.791197 16 6 0 -1.971770 -1.379034 0.154119 17 1 0 -2.751735 -1.726009 0.862072 18 1 0 -1.618057 -2.285524 -0.370543 19 6 0 2.065161 1.293241 0.526955 20 1 0 2.567721 1.487914 1.495272 21 1 0 1.854603 2.287529 0.086483 22 6 0 2.978582 0.461120 -0.399872 23 1 0 3.553808 1.135495 -1.059342 24 1 0 3.719538 -0.089012 0.208760 25 6 0 2.176485 -0.536646 -1.258349 26 1 0 1.485214 0.034310 -1.909830 27 1 0 2.868841 -1.071729 -1.933731 28 6 0 1.352624 -1.577859 -0.457298 29 1 0 0.566248 -1.990961 -1.116043 30 1 0 2.006493 -2.426093 -0.184546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344325 0.000000 3 C 1.530426 2.111664 0.000000 4 H 2.191642 2.694174 1.113069 0.000000 5 C 2.108748 1.535291 1.595084 2.199406 0.000000 6 H 2.953550 2.256274 2.253413 2.360323 1.098832 7 C 1.470208 2.618105 2.684137 3.274617 3.527954 8 H 2.146334 3.127073 3.417516 3.729640 4.239536 9 H 2.109069 2.878863 3.400194 4.172980 3.905775 10 C 2.463633 3.773263 2.920928 3.452052 4.198186 11 H 3.393253 4.638445 3.989710 4.557833 5.174729 12 H 2.906042 4.245893 3.139027 3.309711 4.602233 13 C 2.790644 3.904649 2.555128 3.289115 3.784163 14 H 3.859089 4.995455 3.470366 4.043052 4.765115 15 H 3.025811 3.910563 2.998609 3.949598 3.827148 16 C 2.583314 3.433987 1.520146 2.141395 2.801779 17 H 3.323925 4.231961 2.148335 2.214458 3.551461 18 H 3.327084 3.885169 2.174498 2.858627 2.924443 19 C 2.633429 1.468175 3.575275 4.093864 2.669779 20 H 3.298683 2.133818 4.112005 4.368539 3.167983 21 H 2.880453 2.131625 4.147363 4.709731 3.549445 22 C 3.621087 2.428654 4.228915 4.919135 2.947579 23 H 4.392503 3.313340 5.186867 5.920044 4.009109 24 H 4.309409 3.004551 4.669792 5.205633 3.188659 25 C 3.472808 2.623556 3.747753 4.651918 2.573875 26 H 3.249506 2.756744 3.769158 4.790116 3.012141 27 H 4.559662 3.713836 4.713353 5.615930 3.488193 28 C 3.114335 2.473097 2.740435 3.575272 1.534280 29 H 3.354073 3.130973 2.796888 3.747915 2.178394 30 H 4.080521 3.311385 3.501185 4.140155 2.165361 6 7 8 9 10 6 H 0.000000 7 C 4.419661 0.000000 8 H 4.988578 1.107478 0.000000 9 H 4.896267 1.112669 1.770151 0.000000 10 C 5.080068 1.539756 2.189766 2.185397 0.000000 11 H 6.110921 2.174490 2.625386 2.401429 1.105798 12 H 5.318179 2.172313 2.405355 3.068385 1.106717 13 C 4.681089 2.562438 3.501826 2.992335 1.538840 14 H 5.592429 3.506466 4.331022 3.922975 2.168858 15 H 4.837312 2.801448 3.859137 2.814528 2.167309 16 C 3.487781 3.127677 4.013529 3.763515 2.591864 17 H 3.998442 3.786583 4.492749 4.586760 3.023192 18 H 3.557818 3.991996 4.964992 4.432589 3.511134 19 C 3.142691 3.529114 3.819178 3.436069 4.907527 20 H 3.286816 4.258115 4.338751 4.323439 5.655368 21 H 4.153627 3.305862 3.430836 2.989193 4.796387 22 C 3.398235 4.553777 5.077599 4.252062 5.761295 23 H 4.501851 5.078224 5.532404 4.567513 6.346421 24 H 3.284768 5.419117 5.901900 5.248996 6.595510 25 C 3.281192 4.374904 5.181615 4.042423 5.251758 26 H 3.937846 3.802801 4.666924 3.267748 4.621672 27 H 4.053917 5.413971 6.246801 4.997219 6.206453 28 C 2.184453 4.285500 5.168689 4.312914 4.869051 29 H 2.936459 4.300975 5.311520 4.305018 4.555644 30 H 2.294712 5.338346 6.181061 5.407386 5.889375 11 12 13 14 15 11 H 0.000000 12 H 1.771488 0.000000 13 C 2.172846 2.174412 0.000000 14 H 2.457488 2.512754 1.106485 0.000000 15 H 2.505023 3.083380 1.107613 1.772053 0.000000 16 C 3.530233 2.844634 1.542397 2.170821 2.169360 17 H 3.943817 2.873660 2.169482 2.366195 3.046951 18 H 4.328550 3.891328 2.178028 2.608439 2.378727 19 C 5.609672 5.454954 5.174361 6.280515 4.998090 20 H 6.414312 6.043274 6.005088 7.100477 5.955627 21 H 5.319879 5.400849 5.310470 6.400933 5.084600 22 C 6.413384 6.460615 5.683579 6.757130 5.260949 23 H 6.856423 7.121733 6.366730 7.429652 5.830933 24 H 7.335801 7.204210 6.435624 7.494509 6.085085 25 C 5.878654 6.059746 4.812866 5.803359 4.229762 26 H 5.091713 5.548533 4.259241 5.230088 3.534500 27 H 6.770849 7.055830 5.629730 6.543429 4.932127 28 C 5.681860 5.513373 4.157641 5.078454 3.805357 29 H 5.290329 5.259939 3.562898 4.352863 3.098688 30 H 6.737086 6.460736 5.088717 5.933628 4.775137 16 17 18 19 20 16 C 0.000000 17 H 1.109025 0.000000 18 H 1.105490 1.765679 0.000000 19 C 4.855602 5.694793 5.213364 0.000000 20 H 5.533991 6.247148 5.936400 1.108198 0.000000 21 H 5.299942 6.158602 5.760301 1.107682 1.769918 22 C 5.310278 6.261994 5.354811 1.544594 2.194239 23 H 6.190909 7.186092 6.239071 2.181122 2.760909 24 H 5.835934 6.707007 5.800878 2.179182 2.338481 25 C 4.462365 5.495282 4.271455 2.558943 3.440108 26 H 4.267102 5.360401 4.169092 2.803421 3.857397 27 H 5.280631 6.311535 4.903989 3.506274 4.289581 28 C 3.385994 4.313751 3.055039 3.117640 3.832487 29 H 2.903326 3.871970 2.326742 3.966379 4.788260 30 H 4.127663 4.922018 3.632041 3.787231 4.296070 21 22 23 24 25 21 H 0.000000 22 C 2.199009 0.000000 23 H 2.351042 1.104793 0.000000 24 H 3.023390 1.105484 1.770584 0.000000 25 C 3.144543 1.541389 2.175472 2.175729 0.000000 26 H 3.032938 2.166169 2.492995 3.081532 1.108275 27 H 4.049019 2.171264 2.470945 2.505930 1.105355 28 C 3.935595 2.608538 3.545414 2.874470 1.550662 29 H 4.627246 3.513538 4.324749 3.913534 2.174430 30 H 4.723850 3.054065 3.980497 2.924236 2.179899 26 27 28 29 30 26 H 0.000000 27 H 1.771530 0.000000 28 C 2.174056 2.175991 0.000000 29 H 2.361423 2.610658 1.105886 0.000000 30 H 3.049905 2.374362 1.105187 1.769557 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): 1.7056374 0.7154432 0.6188811 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 419.9710567263 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000009 -0.000310 0.000049 Rot= 1.000000 -0.000104 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) = 0.205829734416E-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 -0.000328181 0.001722995 0.000120862 2 6 -0.000195218 0.001701335 -0.000940552 3 6 0.000105302 0.001375705 0.000016148 4 1 -0.000148344 0.000112587 -0.000053335 5 6 -0.000148365 0.001741927 0.000777199 6 1 0.000015907 0.000258396 0.000106361 7 6 -0.002610053 0.001344236 0.002715758 8 1 -0.000393988 -0.000076587 0.000425600 9 1 -0.000339102 0.000414872 0.000314992 10 6 -0.001215101 -0.001389260 0.001662920 11 1 -0.000244006 -0.000089630 0.000275093 12 1 -0.000067375 -0.000421950 0.000148148 13 6 0.002175724 0.000023915 -0.001566529 14 1 0.000282718 -0.000121715 -0.000277628 15 1 0.000246879 0.000283218 -0.000071844 16 6 0.003355717 -0.000587274 -0.002920150 17 1 0.000316775 -0.000421914 -0.000453389 18 1 0.000610616 0.000194827 -0.000380543 19 6 0.000960159 -0.000186319 -0.001438090 20 1 0.000066700 0.000012638 -0.000119188 21 1 0.000232120 -0.000042227 -0.000228316 22 6 0.000293321 -0.002742192 0.000050584 23 1 0.000197575 -0.000377795 0.000025130 24 1 -0.000135836 -0.000327974 0.000096210 25 6 -0.001130650 -0.001613725 0.000106306 26 1 -0.000087588 -0.000073158 0.000058686 27 1 -0.000190423 -0.000190704 -0.000036894 28 6 -0.001309534 -0.000424042 0.001258361 29 1 -0.000162366 -0.000049458 0.000174521 30 1 -0.000153381 -0.000050728 0.000153577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355717 RMS 0.000961243 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 = 0.003683788 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.36504 # 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 -0.501571 0.706846 0.574169 2 6 0 0.824152 0.536198 0.717601 3 6 0 -0.844543 -0.737044 0.949785 4 1 0 -1.106298 -0.818053 2.028288 5 6 0 0.723433 -0.992651 0.817851 6 1 0 1.146709 -1.459913 1.717814 7 6 0 -1.399755 1.690833 -0.047759 8 1 0 -1.539371 2.585503 0.589906 9 1 0 -0.931052 2.059437 -0.987002 10 6 0 -2.756758 1.033453 -0.361113 11 1 0 -3.291139 1.634860 -1.119689 12 1 0 -3.387039 1.046544 0.548507 13 6 0 -2.612949 -0.413681 -0.864330 14 1 0 -3.611591 -0.800800 -1.141942 15 1 0 -2.010401 -0.411591 -1.793709 16 6 0 -1.963509 -1.380349 0.146858 17 1 0 -2.743196 -1.738531 0.849312 18 1 0 -1.599963 -2.280499 -0.382204 19 6 0 2.067439 1.292840 0.523289 20 1 0 2.569603 1.488564 1.491627 21 1 0 1.861177 2.286435 0.079429 22 6 0 2.979266 0.454383 -0.399763 23 1 0 3.559728 1.124576 -1.058816 24 1 0 3.715679 -0.098651 0.211765 25 6 0 2.173761 -0.540696 -1.258059 26 1 0 1.482705 0.032029 -1.908205 27 1 0 2.863440 -1.077471 -1.934741 28 6 0 1.349449 -1.578939 -0.454149 29 1 0 0.561549 -1.992471 -1.110881 30 1 0 2.002059 -2.427640 -0.179953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344335 0.000000 3 C 1.530861 2.111776 0.000000 4 H 2.192139 2.697875 1.112765 0.000000 5 C 2.109101 1.535439 1.594142 2.200808 0.000000 6 H 2.952896 2.255865 2.253329 2.363137 1.098831 7 C 1.470292 2.620061 2.682898 3.269647 3.529631 8 H 2.146306 3.130847 3.413447 3.720308 4.239744 9 H 2.109790 2.882130 3.402784 4.171646 3.912807 10 C 2.463187 3.772771 2.917135 3.444028 4.196044 11 H 3.392942 4.638784 3.986788 4.549733 5.174424 12 H 2.905508 4.245371 3.131532 3.296703 4.596394 13 C 2.789763 3.901082 2.553985 3.286450 3.781056 14 H 3.858790 4.992122 3.469286 4.040687 4.761306 15 H 3.022303 3.903803 2.998650 3.948452 3.825144 16 C 2.583841 3.430736 1.520071 2.142606 2.796461 17 H 3.328732 4.232932 2.148943 2.217364 3.546103 18 H 3.323454 3.875524 2.174191 2.862328 2.914936 19 C 2.635487 1.468342 3.575188 4.097987 2.667694 20 H 3.299231 2.133710 4.111365 4.372726 3.165241 21 H 2.884866 2.132139 4.149683 4.716122 3.548540 22 C 3.623329 2.428933 4.226381 4.919996 2.943685 23 H 4.397191 3.314396 5.186300 5.922483 4.006132 24 H 4.308754 3.003304 4.663458 5.202764 3.181213 25 C 3.474309 2.623810 3.744768 4.651429 2.572376 26 H 3.248832 2.753677 3.765058 4.787646 3.009626 27 H 4.560890 3.714504 4.710150 5.615310 3.487634 28 C 3.115851 2.474417 2.737411 3.573812 1.534149 29 H 3.354985 3.131528 2.792764 3.743707 2.178498 30 H 4.081895 3.313217 3.498223 4.138717 2.165570 6 7 8 9 10 6 H 0.000000 7 C 4.419155 0.000000 8 H 4.985238 1.107494 0.000000 9 H 4.900913 1.112533 1.770151 0.000000 10 C 5.076994 1.540064 2.189823 2.185768 0.000000 11 H 6.109299 2.174741 2.625857 2.401641 1.105754 12 H 5.310789 2.172541 2.404991 3.068486 1.106721 13 C 4.679434 2.562734 3.501781 2.993349 1.538865 14 H 5.590533 3.506806 4.331332 3.923041 2.169082 15 H 4.837056 2.800253 3.858246 2.814561 2.167380 16 C 3.485353 3.128554 4.012999 3.766130 2.591084 17 H 3.995409 3.790793 4.495972 4.591348 3.024766 18 H 3.553540 3.990415 4.962524 4.432637 3.510114 19 C 3.138835 3.536372 3.832036 3.443777 4.911448 20 H 3.281662 4.262209 4.347419 4.327133 5.657729 21 H 4.150891 3.317318 3.451631 2.997557 4.805140 22 C 3.392187 4.563830 5.093055 4.267510 5.765309 23 H 4.495766 5.093069 5.554584 4.587617 6.355555 24 H 3.274267 5.425613 5.912972 5.261796 6.595627 25 C 3.279576 4.383442 5.193790 4.058822 5.252854 26 H 3.935327 3.810704 4.679074 3.284087 4.622704 27 H 4.053959 5.422088 6.259071 5.013638 6.206362 28 C 2.184649 4.291233 5.174738 4.326939 4.867667 29 H 2.937268 4.306236 5.316426 4.319857 4.552969 30 H 2.295569 5.343373 6.185954 5.421101 5.887133 11 12 13 14 15 11 H 0.000000 12 H 1.771494 0.000000 13 C 2.172940 2.174299 0.000000 14 H 2.456750 2.514104 1.106443 0.000000 15 H 2.506502 3.083385 1.107616 1.772030 0.000000 16 C 3.529621 2.842106 1.542311 2.170958 2.169445 17 H 3.944233 2.874310 2.169968 2.366124 3.046853 18 H 4.328279 3.889611 2.177980 2.610242 2.377735 19 C 5.615221 5.460094 5.171434 6.277556 4.990225 20 H 6.417840 6.047019 6.002326 7.098171 5.948148 21 H 5.329990 5.413052 5.310284 6.401091 5.077117 22 C 6.421043 6.463723 5.678225 6.750238 5.252597 23 H 6.870114 7.130718 6.364432 7.425752 5.824621 24 H 7.339845 7.202324 6.427189 7.484279 6.075183 25 C 5.883648 6.058507 4.804555 5.792360 4.220284 26 H 5.097098 5.547889 4.250025 5.218488 3.523024 27 H 6.774945 7.053115 5.619363 6.529250 4.921139 28 C 5.683881 5.507521 4.150503 5.068577 3.800751 29 H 5.291579 5.251716 3.553984 4.340062 3.095216 30 H 6.738320 6.453138 5.081605 5.923268 4.771635 16 17 18 19 20 16 C 0.000000 17 H 1.108895 0.000000 18 H 1.105597 1.765600 0.000000 19 C 4.851410 5.695412 5.199857 0.000000 20 H 5.530657 6.249204 5.924725 1.108222 0.000000 21 H 5.298875 6.163873 5.748868 1.107604 1.769963 22 C 5.300572 6.254250 5.333782 1.544819 2.194245 23 H 6.183400 7.180890 6.218902 2.181351 2.759999 24 H 5.822382 6.694232 5.776618 2.179447 2.338972 25 C 4.449248 5.481997 4.246767 2.558586 3.440256 26 H 4.253761 5.347618 4.144793 2.800665 3.855088 27 H 5.265380 6.294626 4.876434 3.506266 4.290789 28 C 3.372882 4.298165 3.032555 3.117373 3.832023 29 H 2.886610 3.850738 2.299144 3.966293 4.787790 30 H 4.114530 4.904254 3.610695 3.786925 4.295689 21 22 23 24 25 21 H 0.000000 22 C 2.199128 0.000000 23 H 2.351721 1.104737 0.000000 24 H 3.024124 1.105495 1.770588 0.000000 25 C 3.143129 1.541329 2.175714 2.175615 0.000000 26 H 3.029238 2.166444 2.495826 3.081806 1.108270 27 H 4.046885 2.171670 2.470034 2.508364 1.105297 28 C 3.935440 2.606466 3.544001 2.869449 1.550390 29 H 4.627624 3.512569 4.325247 3.909537 2.174520 30 H 4.723308 3.051116 3.977055 2.917897 2.179989 26 27 28 29 30 26 H 0.000000 27 H 1.771475 0.000000 28 C 2.174225 2.176188 0.000000 29 H 2.362806 2.610493 1.105934 0.000000 30 H 3.050665 2.375756 1.105160 1.769483 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): 1.7060307 0.7161164 0.6191342 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 420.0346511106 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000009 -0.000304 0.000047 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) = 0.200446316263E-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=9.71D-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 -0.000327171 0.001608545 0.000154558 2 6 -0.000193630 0.001610971 -0.000899596 3 6 0.000099608 0.001267259 0.000004166 4 1 -0.000141934 0.000097158 -0.000053523 5 6 -0.000120096 0.001654086 0.000751274 6 1 0.000016004 0.000248116 0.000103148 7 6 -0.002502154 0.001245481 0.002667785 8 1 -0.000374496 -0.000081657 0.000413949 9 1 -0.000326513 0.000393726 0.000311238 10 6 -0.001161740 -0.001317254 0.001608319 11 1 -0.000232244 -0.000083531 0.000267143 12 1 -0.000062643 -0.000405676 0.000139973 13 6 0.002093972 0.000096625 -0.001532865 14 1 0.000274235 -0.000108117 -0.000273111 15 1 0.000237995 0.000280217 -0.000066933 16 6 0.003191953 -0.000498622 -0.002822710 17 1 0.000304137 -0.000391270 -0.000438035 18 1 0.000576731 0.000193547 -0.000363282 19 6 0.000851652 -0.000131798 -0.001477853 20 1 0.000058440 0.000030060 -0.000125918 21 1 0.000208571 -0.000043770 -0.000236850 22 6 0.000258823 -0.002597172 0.000037148 23 1 0.000185967 -0.000362259 0.000022088 24 1 -0.000132695 -0.000304458 0.000096033 25 6 -0.001028452 -0.001598693 0.000123004 26 1 -0.000077500 -0.000079947 0.000051276 27 1 -0.000173449 -0.000189226 -0.000027118 28 6 -0.001208158 -0.000431450 0.001243529 29 1 -0.000151661 -0.000050790 0.000170613 30 1 -0.000143550 -0.000050100 0.000152550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191953 RMS 0.000920956 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 = 0.003803207 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.54044 # 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 -0.502409 0.710903 0.574633 2 6 0 0.823630 0.540314 0.715286 3 6 0 -0.844248 -0.733816 0.949790 4 1 0 -1.110648 -0.815216 2.026809 5 6 0 0.723139 -0.988410 0.819790 6 1 0 1.147233 -1.452337 1.721091 7 6 0 -1.406205 1.693966 -0.040800 8 1 0 -1.550932 2.583403 0.603044 9 1 0 -0.940768 2.071705 -0.977877 10 6 0 -2.759735 1.030094 -0.356956 11 1 0 -3.298339 1.632561 -1.111628 12 1 0 -3.389306 1.034122 0.553243 13 6 0 -2.607544 -0.413348 -0.868302 14 1 0 -3.603419 -0.804160 -1.150467 15 1 0 -2.002780 -0.402909 -1.796187 16 6 0 -1.955310 -1.381501 0.139536 17 1 0 -2.734658 -1.750685 0.836447 18 1 0 -1.582111 -2.275271 -0.393840 19 6 0 2.069533 1.292561 0.519364 20 1 0 2.571309 1.489771 1.487627 21 1 0 1.867312 2.285250 0.071814 22 6 0 2.979892 0.447731 -0.399684 23 1 0 3.565547 1.113666 -1.058363 24 1 0 3.711752 -0.107984 0.214894 25 6 0 2.171184 -0.544884 -1.257714 26 1 0 1.480400 0.029435 -1.906733 27 1 0 2.858324 -1.083411 -1.935492 28 6 0 1.346400 -1.580090 -0.450903 29 1 0 0.556990 -1.994097 -1.105617 30 1 0 1.997744 -2.429236 -0.175185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344346 0.000000 3 C 1.531277 2.111922 0.000000 4 H 2.192672 2.701664 1.112459 0.000000 5 C 2.109440 1.535584 1.593242 2.202197 0.000000 6 H 2.952168 2.255443 2.253258 2.365886 1.098830 7 C 1.470380 2.621974 2.681640 3.264714 3.531270 8 H 2.146268 3.134543 3.409337 3.711006 4.239839 9 H 2.110504 2.885319 3.405315 4.170289 3.919758 10 C 2.462775 3.772280 2.913427 3.436131 4.193984 11 H 3.392661 4.639100 3.983936 4.541738 5.174181 12 H 2.905013 4.244872 3.124129 3.283859 4.590631 13 C 2.788834 3.897458 2.552915 3.283879 3.778069 14 H 3.858452 4.988729 3.468293 4.038454 4.757622 15 H 3.018688 3.896892 2.998681 3.947303 3.823190 16 C 2.584257 3.427444 1.520022 2.143812 2.791300 17 H 3.333301 4.233765 2.149539 2.220241 3.540861 18 H 3.319779 3.865911 2.173906 2.865935 2.905699 19 C 2.637474 1.468514 3.575135 4.102276 2.665682 20 H 3.299687 2.133626 4.110916 4.377270 3.162770 21 H 2.889113 2.132634 4.151886 4.722620 3.547597 22 C 3.625600 2.429237 4.223881 4.920917 2.939821 23 H 4.401950 3.315520 5.185765 5.925004 4.003182 24 H 4.308032 3.001987 4.657131 5.199880 3.173776 25 C 3.476003 2.624173 3.741871 4.650978 2.570908 26 H 3.248554 2.750877 3.761152 4.785365 3.007221 27 H 4.562326 3.715251 4.707028 5.614669 3.487064 28 C 3.117445 2.475762 2.734421 3.572279 1.534014 29 H 3.355978 3.132096 2.788633 3.739368 2.178578 30 H 4.083315 3.315073 3.495273 4.137142 2.165772 6 7 8 9 10 6 H 0.000000 7 C 4.418544 0.000000 8 H 4.981699 1.107510 0.000000 9 H 4.905411 1.112399 1.770154 0.000000 10 C 5.073968 1.540365 2.189880 2.186124 0.000000 11 H 6.107700 2.174997 2.626334 2.401848 1.105707 12 H 5.303446 2.172780 2.404656 3.068590 1.106724 13 C 4.677906 2.562957 3.501686 2.994268 1.538883 14 H 5.588799 3.507100 4.331638 3.923022 2.169320 15 H 4.836851 2.798960 3.857271 2.814466 2.167456 16 C 3.483117 3.129303 4.012334 3.768626 2.590250 17 H 3.992578 3.794729 4.498889 4.595702 3.026148 18 H 3.549573 3.988787 4.959986 4.432677 3.509074 19 C 3.135164 3.543397 3.844612 3.451190 4.915146 20 H 3.276965 4.265958 4.355616 4.330363 5.659843 21 H 4.148275 3.328395 3.472102 3.005457 4.813401 22 C 3.386235 4.573810 5.108319 4.282893 5.769254 23 H 4.489764 5.107886 5.576626 4.607732 6.364601 24 H 3.263843 5.431932 5.923687 5.274438 6.595633 25 C 3.277991 4.392157 5.206030 4.075426 5.254130 26 H 3.932907 3.819013 4.691557 3.300863 4.624054 27 H 4.053954 5.430460 6.271462 5.030397 6.206550 28 C 2.184845 4.297029 5.180735 4.341019 4.866439 29 H 2.938055 4.311587 5.321312 4.334783 4.550482 30 H 2.296424 5.348432 6.190742 5.434854 5.885033 11 12 13 14 15 11 H 0.000000 12 H 1.771496 0.000000 13 C 2.173050 2.174192 0.000000 14 H 2.456052 2.515503 1.106399 0.000000 15 H 2.508034 3.083397 1.107619 1.772006 0.000000 16 C 3.528981 2.839496 1.542228 2.171105 2.169544 17 H 3.944500 2.874703 2.170437 2.366111 3.046786 18 H 4.328025 3.887802 2.177931 2.611961 2.376821 19 C 5.620478 5.465059 5.168248 6.274310 4.981980 20 H 6.421002 6.050589 5.999398 7.095698 5.940367 21 H 5.339521 5.424862 5.309481 6.400573 5.068850 22 C 6.428597 6.466731 5.672786 6.743211 5.244123 23 H 6.883677 7.139579 6.361992 7.421632 5.818131 24 H 7.343740 7.200272 6.418727 7.473995 6.065253 25 C 5.888827 6.057382 4.796372 5.781416 4.210948 26 H 5.102798 5.547515 4.240953 5.206923 3.511650 27 H 6.779362 7.050577 5.609242 6.515242 4.910481 28 C 5.686059 5.501757 4.143571 5.058870 3.796386 29 H 5.293037 5.243585 3.545329 4.327466 3.092117 30 H 6.739703 6.445601 5.074731 5.913127 4.768421 16 17 18 19 20 16 C 0.000000 17 H 1.108767 0.000000 18 H 1.105709 1.765548 0.000000 19 C 4.847086 5.695800 5.186316 0.000000 20 H 5.527371 6.251229 5.913235 1.108243 0.000000 21 H 5.297366 6.168594 5.737046 1.107531 1.770006 22 C 5.290847 6.246369 5.312875 1.545037 2.194249 23 H 6.175814 7.175471 6.198779 2.181578 2.758990 24 H 5.808882 6.681391 5.752623 2.179704 2.339504 25 C 4.436236 5.468706 4.222291 2.558230 3.440467 26 H 4.240526 5.334845 4.120618 2.797947 3.852835 27 H 5.250302 6.277766 4.849194 3.506245 4.292014 28 C 3.359962 4.282686 3.010433 3.117124 3.831755 29 H 2.870075 3.829596 2.271880 3.966166 4.787455 30 H 4.101638 4.886661 3.589829 3.786730 4.295641 21 22 23 24 25 21 H 0.000000 22 C 2.199231 0.000000 23 H 2.352426 1.104681 0.000000 24 H 3.024896 1.105506 1.770590 0.000000 25 C 3.141598 1.541268 2.175954 2.175501 0.000000 26 H 3.025400 2.166712 2.498624 3.082063 1.108264 27 H 4.044658 2.172068 2.469143 2.510768 1.105241 28 C 3.935153 2.604415 3.542590 2.864484 1.550117 29 H 4.627753 3.511598 4.325719 3.905598 2.174621 30 H 4.722753 3.048270 3.973684 2.911734 2.180076 26 27 28 29 30 26 H 0.000000 27 H 1.771420 0.000000 28 C 2.174389 2.176375 0.000000 29 H 2.364140 2.610399 1.105993 0.000000 30 H 3.051387 2.377083 1.105133 1.769412 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): 1.7064233 0.7167876 0.6193787 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 420.0979766250 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000009 -0.000297 0.000044 Rot= 1.000000 -0.000099 0.000019 -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) = 0.195289839871E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.000327005 0.001499643 0.000185670 2 6 -0.000194076 0.001520356 -0.000862521 3 6 0.000092358 0.001164510 -0.000006305 4 1 -0.000135632 0.000082865 -0.000053468 5 6 -0.000096868 0.001566021 0.000722112 6 1 0.000015659 0.000237790 0.000099712 7 6 -0.002394101 0.001155365 0.002618028 8 1 -0.000355460 -0.000085938 0.000402266 9 1 -0.000313711 0.000373659 0.000307341 10 6 -0.001106638 -0.001244762 0.001553120 11 1 -0.000220388 -0.000077690 0.000258771 12 1 -0.000058054 -0.000389091 0.000131792 13 6 0.002013612 0.000164837 -0.001493819 14 1 0.000265652 -0.000094871 -0.000267748 15 1 0.000229067 0.000276649 -0.000061856 16 6 0.003032574 -0.000418161 -0.002724872 17 1 0.000291653 -0.000362832 -0.000422968 18 1 0.000544550 0.000191961 -0.000346758 19 6 0.000744975 -0.000080650 -0.001512563 20 1 0.000050213 0.000046245 -0.000132115 21 1 0.000185620 -0.000045191 -0.000244237 22 6 0.000225227 -0.002452865 0.000024831 23 1 0.000174390 -0.000346447 0.000019189 24 1 -0.000129251 -0.000281239 0.000095664 25 6 -0.000928334 -0.001583095 0.000139152 26 1 -0.000067848 -0.000086535 0.000044157 27 1 -0.000156740 -0.000187526 -0.000017733 28 6 -0.001107285 -0.000440940 0.001226948 29 1 -0.000140704 -0.000052768 0.000166478 30 1 -0.000133457 -0.000049299 0.000151733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032574 RMS 0.000881728 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 = 0.003936279 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.71584 # 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 -0.503285 0.714849 0.575198 2 6 0 0.823083 0.544366 0.712965 3 6 0 -0.843961 -0.730719 0.949770 4 1 0 -1.114991 -0.812702 2.025270 5 6 0 0.722891 -0.984221 0.821731 6 1 0 1.147765 -1.444762 1.724403 7 6 0 -1.412646 1.697003 -0.033670 8 1 0 -1.562399 2.581086 0.616395 9 1 0 -0.950496 2.083890 -0.968482 10 6 0 -2.762692 1.026786 -0.352767 11 1 0 -3.305473 1.630352 -1.103487 12 1 0 -3.391535 1.021691 0.557933 13 6 0 -2.602117 -0.412820 -0.872338 14 1 0 -3.595173 -0.807251 -1.159188 15 1 0 -1.995103 -0.393962 -1.798622 16 6 0 -1.947178 -1.382496 0.132157 17 1 0 -2.726127 -1.762488 0.823478 18 1 0 -1.564494 -2.269840 -0.405458 19 6 0 2.071430 1.292405 0.515175 20 1 0 2.572824 1.491543 1.483263 21 1 0 1.872982 2.283971 0.063634 22 6 0 2.980454 0.441176 -0.399635 23 1 0 3.571250 1.102789 -1.057986 24 1 0 3.707764 -0.116982 0.218147 25 6 0 2.168764 -0.549214 -1.257310 26 1 0 1.478307 0.026512 -1.905418 27 1 0 2.853517 -1.089554 -1.935971 28 6 0 1.343490 -1.581320 -0.447560 29 1 0 0.552595 -1.995867 -1.100255 30 1 0 1.993569 -2.430876 -0.170230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344358 0.000000 3 C 1.531675 2.112097 0.000000 4 H 2.193240 2.705533 1.112151 0.000000 5 C 2.109769 1.535723 1.592383 2.203573 0.000000 6 H 2.951365 2.255006 2.253195 2.368561 1.098832 7 C 1.470471 2.623837 2.680371 3.259824 3.532873 8 H 2.146220 3.138165 3.405193 3.701742 4.239826 9 H 2.111213 2.888422 3.407794 4.168915 3.926626 10 C 2.462386 3.771777 2.909803 3.428367 4.192003 11 H 3.392401 4.639379 3.981150 4.533855 5.173990 12 H 2.904554 4.244394 3.116827 3.271197 4.584951 13 C 2.787847 3.893763 2.551910 3.281399 3.775189 14 H 3.858063 4.985259 3.467380 4.036348 4.754055 15 H 3.014963 3.889820 2.998698 3.946149 3.821276 16 C 2.584563 3.424103 1.519997 2.145012 2.786289 17 H 3.337643 4.234463 2.150126 2.223096 3.535735 18 H 3.316054 3.856313 2.173638 2.869450 2.896712 19 C 2.639381 1.468691 3.575110 4.106719 2.663750 20 H 3.300043 2.133565 4.110655 4.382157 3.160583 21 H 2.893180 2.133107 4.153959 4.729205 3.546619 22 C 3.627897 2.429563 4.221419 4.921894 2.935997 23 H 4.406771 3.316704 5.185261 5.927599 4.000262 24 H 4.307246 3.000602 4.650823 5.196989 3.166368 25 C 3.477900 2.624644 3.739072 4.650570 2.569473 26 H 3.248688 2.748349 3.757450 4.783282 3.004926 27 H 4.563986 3.716076 4.703999 5.614013 3.486486 28 C 3.119135 2.477132 2.731482 3.570685 1.533874 29 H 3.357083 3.132684 2.784523 3.734920 2.178637 30 H 4.084792 3.316946 3.492350 4.135438 2.165968 6 7 8 9 10 6 H 0.000000 7 C 4.417828 0.000000 8 H 4.977963 1.107526 0.000000 9 H 4.909756 1.112267 1.770160 0.000000 10 C 5.070982 1.540661 2.189937 2.186465 0.000000 11 H 6.106112 2.175257 2.626823 2.402049 1.105659 12 H 5.296157 2.173026 2.404344 3.068694 1.106727 13 C 4.676492 2.563115 3.501544 2.995106 1.538898 14 H 5.587215 3.507349 4.331938 3.922930 2.169570 15 H 4.836683 2.797578 3.856222 2.814265 2.167537 16 C 3.481062 3.129942 4.011549 3.771023 2.589374 17 H 3.989943 3.798422 4.501530 4.599848 3.027365 18 H 3.545900 3.987120 4.957385 4.432714 3.508019 19 C 3.131689 3.550171 3.856897 3.458283 4.918599 20 H 3.272740 4.269341 4.363328 4.333095 5.661691 21 H 4.145787 3.339064 3.492228 3.012859 4.821138 22 C 3.380392 4.583706 5.123382 4.298193 5.773115 23 H 4.483859 5.122649 5.598506 4.627824 6.373534 24 H 3.253523 5.438065 5.934036 5.286900 6.595525 25 C 3.276440 4.401054 5.218345 4.092241 5.255591 26 H 3.930586 3.827740 4.704390 3.318092 4.625727 27 H 4.053900 5.439099 6.283986 5.047504 6.207031 28 C 2.185036 4.302905 5.186695 4.355168 4.865381 29 H 2.938815 4.317066 5.326216 4.349834 4.548219 30 H 2.297268 5.353534 6.195437 5.448654 5.883092 11 12 13 14 15 11 H 0.000000 12 H 1.771495 0.000000 13 C 2.173175 2.174092 0.000000 14 H 2.455389 2.516943 1.106354 0.000000 15 H 2.509607 3.083415 1.107621 1.771979 0.000000 16 C 3.528319 2.836823 1.542150 2.171259 2.169656 17 H 3.944642 2.874879 2.170892 2.366154 3.046748 18 H 4.327788 3.885920 2.177880 2.613605 2.375973 19 C 5.625420 5.469835 5.164787 6.270760 4.973347 20 H 6.423778 6.053972 5.996288 7.093038 5.932272 21 H 5.348437 5.436250 5.308035 6.399349 5.059783 22 C 6.436025 6.469635 5.667262 6.736049 5.235531 23 H 6.897080 7.148297 6.359403 7.417285 5.811462 24 H 7.347475 7.198061 6.410248 7.463673 6.055309 25 C 5.894186 6.056383 4.788331 5.770544 4.201774 26 H 5.108810 5.547418 4.232036 5.195404 3.500397 27 H 6.784104 7.048233 5.599396 6.501438 4.900186 28 C 5.688403 5.496102 4.136864 5.049355 3.792280 29 H 5.294729 5.235590 3.536975 4.315120 3.089430 30 H 6.741245 6.438150 5.068119 5.903239 4.765520 16 17 18 19 20 16 C 0.000000 17 H 1.108639 0.000000 18 H 1.105828 1.765526 0.000000 19 C 4.842624 5.695961 5.172726 0.000000 20 H 5.524130 6.253232 5.901921 1.108263 0.000000 21 H 5.295404 6.172762 5.724813 1.107463 1.770048 22 C 5.281111 6.238365 5.292088 1.545248 2.194251 23 H 6.168155 7.169845 6.178696 2.181800 2.757886 24 H 5.795455 6.668513 5.728908 2.179951 2.340077 25 C 4.423342 5.455425 4.198026 2.557878 3.440740 26 H 4.227407 5.322092 4.096554 2.795273 3.850642 27 H 5.235422 6.260977 4.822279 3.506210 4.293252 28 C 3.347252 4.267334 2.988679 3.116898 3.831687 29 H 2.853757 3.808573 2.244965 3.966006 4.787266 30 H 4.089013 4.869263 3.569464 3.786643 4.295922 21 22 23 24 25 21 H 0.000000 22 C 2.199320 0.000000 23 H 2.353156 1.104626 0.000000 24 H 3.025703 1.105520 1.770590 0.000000 25 C 3.139955 1.541207 2.176192 2.175389 0.000000 26 H 3.021433 2.166974 2.501384 3.082304 1.108258 27 H 4.042344 2.172459 2.468271 2.513137 1.105186 28 C 3.934737 2.602391 3.541183 2.859589 1.549843 29 H 4.627642 3.510633 4.326168 3.901729 2.174735 30 H 4.722184 3.045529 3.970387 2.905755 2.180158 26 27 28 29 30 26 H 0.000000 27 H 1.771366 0.000000 28 C 2.174546 2.176554 0.000000 29 H 2.365428 2.610377 1.106062 0.000000 30 H 3.052070 2.378340 1.105107 1.769346 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): 1.7068089 0.7174575 0.6196140 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 420.1608999683 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.190353611823E-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 -0.000327378 0.001395650 0.000214079 2 6 -0.000196059 0.001430266 -0.000828704 3 6 0.000084132 0.001066842 -0.000015569 4 1 -0.000129448 0.000069606 -0.000053223 5 6 -0.000077526 0.001478460 0.000690934 6 1 0.000014999 0.000227523 0.000096153 7 6 -0.002286530 0.001072685 0.002566700 8 1 -0.000336900 -0.000089549 0.000390590 9 1 -0.000300790 0.000354583 0.000303310 10 6 -0.001050738 -0.001171964 0.001497385 11 1 -0.000208510 -0.000072037 0.000250026 12 1 -0.000053689 -0.000372260 0.000123631 13 6 0.001934061 0.000228692 -0.001450401 14 1 0.000256926 -0.000082024 -0.000261614 15 1 0.000220037 0.000272564 -0.000056723 16 6 0.002877635 -0.000345092 -0.002627402 17 1 0.000279354 -0.000336393 -0.000408209 18 1 0.000513918 0.000190093 -0.000330957 19 6 0.000641012 -0.000032855 -0.001542250 20 1 0.000042110 0.000061166 -0.000137803 21 1 0.000163405 -0.000046499 -0.000250477 22 6 0.000192840 -0.002309878 0.000013310 23 1 0.000162914 -0.000330446 0.000016398 24 1 -0.000125513 -0.000258423 0.000095064 25 6 -0.000830758 -0.001566850 0.000154726 26 1 -0.000058651 -0.000092885 0.000037358 27 1 -0.000140399 -0.000185627 -0.000008753 28 6 -0.001007565 -0.000451793 0.001209167 29 1 -0.000129653 -0.000055192 0.000162208 30 1 -0.000123235 -0.000048361 0.000151046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877635 RMS 0.000843637 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 = 0.004082072 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.89124 # 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 -0.504203 0.718680 0.575867 2 6 0 0.822505 0.548343 0.710632 3 6 0 -0.843688 -0.727756 0.949723 4 1 0 -1.119323 -0.810513 2.023673 5 6 0 0.722683 -0.980093 0.823670 6 1 0 1.148295 -1.437195 1.727745 7 6 0 -1.419071 1.699948 -0.026368 8 1 0 -1.573762 2.578555 0.629961 9 1 0 -0.960218 2.095997 -0.958810 10 6 0 -2.765622 1.023540 -0.348549 11 1 0 -3.312524 1.628237 -1.095284 12 1 0 -3.393725 1.009273 0.562566 13 6 0 -2.596673 -0.412093 -0.876426 14 1 0 -3.586862 -0.810057 -1.168084 15 1 0 -1.987381 -0.384755 -1.801004 16 6 0 -1.939118 -1.383338 0.124723 17 1 0 -2.717611 -1.773956 0.810407 18 1 0 -1.547108 -2.264207 -0.417065 19 6 0 2.073118 1.292374 0.510719 20 1 0 2.574136 1.493887 1.478530 21 1 0 1.878161 2.282600 0.054886 22 6 0 2.980951 0.434732 -0.399616 23 1 0 3.576823 1.091967 -1.057689 24 1 0 3.703727 -0.125615 0.221521 25 6 0 2.166511 -0.553692 -1.256844 26 1 0 1.476432 0.023242 -1.904268 27 1 0 2.849041 -1.095901 -1.936168 28 6 0 1.340732 -1.582639 -0.444119 29 1 0 0.548387 -1.997802 -1.094797 30 1 0 1.989556 -2.432559 -0.165072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344369 0.000000 3 C 1.532056 2.112295 0.000000 4 H 2.193842 2.709476 1.111841 0.000000 5 C 2.110091 1.535858 1.591565 2.204938 0.000000 6 H 2.950485 2.254555 2.253135 2.371159 1.098835 7 C 1.470564 2.625647 2.679098 3.254985 3.534444 8 H 2.146164 3.141713 3.401022 3.692523 4.239712 9 H 2.111916 2.891431 3.410229 4.167531 3.933411 10 C 2.462012 3.771251 2.906266 3.420744 4.190097 11 H 3.392154 4.639609 3.978431 4.526094 5.173845 12 H 2.904128 4.243934 3.109638 3.258736 4.579363 13 C 2.786796 3.889983 2.550965 3.279005 3.772409 14 H 3.857615 4.981701 3.466538 4.034360 4.750598 15 H 3.011130 3.882583 2.998697 3.944990 3.819396 16 C 2.584761 3.420708 1.519993 2.146206 2.781424 17 H 3.341769 4.235027 2.150706 2.225930 3.530725 18 H 3.312277 3.846714 2.173382 2.872878 2.887962 19 C 2.641202 1.468870 3.575109 4.111306 2.661902 20 H 3.300290 2.133526 4.110578 4.387377 3.158686 21 H 2.897054 2.133556 4.155892 4.735861 3.545607 22 C 3.630219 2.429907 4.218999 4.922926 2.932223 23 H 4.411646 3.317944 5.184786 5.930261 3.997381 24 H 4.306399 2.999148 4.644549 5.194097 3.159010 25 C 3.480010 2.625223 3.736380 4.650210 2.568072 26 H 3.249249 2.746098 3.753960 4.781402 3.002743 27 H 4.565881 3.716980 4.701079 5.613350 3.485902 28 C 3.120933 2.478526 2.728609 3.569039 1.533731 29 H 3.358324 3.133301 2.780459 3.730384 2.178675 30 H 4.086334 3.318831 3.489468 4.133614 2.166156 6 7 8 9 10 6 H 0.000000 7 C 4.417006 0.000000 8 H 4.974029 1.107541 0.000000 9 H 4.913944 1.112137 1.770167 0.000000 10 C 5.068033 1.540950 2.189996 2.186794 0.000000 11 H 6.104529 2.175520 2.627331 2.402243 1.105610 12 H 5.288931 2.173277 2.404049 3.068797 1.106729 13 C 4.675182 2.563213 3.501360 2.995879 1.538909 14 H 5.585771 3.507558 4.332231 3.922781 2.169828 15 H 4.836545 2.796122 3.855111 2.813981 2.167621 16 C 3.479181 3.130484 4.010654 3.773336 2.588466 17 H 3.987499 3.801896 4.503921 4.603814 3.028444 18 H 3.542507 3.985419 4.954727 4.432754 3.506958 19 C 3.128418 3.556678 3.868877 3.465032 4.921790 20 H 3.269001 4.272339 4.370542 4.335300 5.663255 21 H 4.143433 3.349301 3.511990 3.019734 4.828324 22 C 3.374670 4.593503 5.138230 4.313387 5.776885 23 H 4.478063 5.137335 5.620199 4.647859 6.382332 24 H 3.243330 5.444005 5.944010 5.299163 6.595303 25 C 3.274922 4.410143 5.230740 4.109271 5.257242 26 H 3.928367 3.836898 4.717586 3.335786 4.627729 27 H 4.053798 5.448016 6.296652 5.064967 6.207818 28 C 2.185218 4.308874 5.192634 4.369398 4.864508 29 H 2.939543 4.322706 5.331168 4.365040 4.546213 30 H 2.298091 5.358693 6.200046 5.462509 5.881327 11 12 13 14 15 11 H 0.000000 12 H 1.771490 0.000000 13 C 2.173313 2.173999 0.000000 14 H 2.454759 2.518415 1.106307 0.000000 15 H 2.511212 3.083437 1.107623 1.771951 0.000000 16 C 3.527640 2.834109 1.542075 2.171420 2.169775 17 H 3.944680 2.874877 2.171336 2.366247 3.046734 18 H 4.327563 3.883985 2.177826 2.615182 2.375178 19 C 5.630025 5.474413 5.161039 6.266895 4.964320 20 H 6.426145 6.057162 5.992983 7.090178 5.923857 21 H 5.356705 5.447190 5.305926 6.397395 5.049903 22 C 6.443309 6.472432 5.661655 6.728760 5.226831 23 H 6.910289 7.156857 6.356658 7.412710 5.804618 24 H 7.351038 7.195701 6.401765 7.453332 6.045368 25 C 5.899724 6.055521 4.780449 5.759766 4.192788 26 H 5.115131 5.547608 4.223288 5.183947 3.489287 27 H 6.789175 7.046102 5.589852 6.487874 4.890293 28 C 5.690916 5.490583 4.130402 5.040059 3.788456 29 H 5.296678 5.227772 3.528961 4.303069 3.087195 30 H 6.742953 6.430815 5.061799 5.893640 4.762962 16 17 18 19 20 16 C 0.000000 17 H 1.108511 0.000000 18 H 1.105955 1.765534 0.000000 19 C 4.838023 5.695901 5.159079 0.000000 20 H 5.520931 6.255220 5.890773 1.108281 0.000000 21 H 5.292976 6.176373 5.712150 1.107402 1.770089 22 C 5.271374 6.230254 5.271422 1.545452 2.194252 23 H 6.160425 7.164021 6.158650 2.182017 2.756688 24 H 5.782123 6.655630 5.705492 2.180187 2.340691 25 C 4.410582 5.442171 4.173974 2.557530 3.441077 26 H 4.214410 5.309367 4.072590 2.792650 3.848516 27 H 5.220762 6.244281 4.795700 3.506162 4.294501 28 C 3.334774 4.252127 2.967303 3.116698 3.831824 29 H 2.837689 3.787698 2.218422 3.965822 4.787229 30 H 4.076681 4.852087 3.549625 3.786661 4.296526 21 22 23 24 25 21 H 0.000000 22 C 2.199394 0.000000 23 H 2.353908 1.104573 0.000000 24 H 3.026542 1.105534 1.770589 0.000000 25 C 3.138205 1.541147 2.176426 2.175281 0.000000 26 H 3.017345 2.167228 2.504099 3.082529 1.108251 27 H 4.039947 2.172839 2.467419 2.515466 1.105133 28 C 3.934197 2.600400 3.539786 2.854775 1.549570 29 H 4.627301 3.509681 4.326600 3.897942 2.174866 30 H 4.721600 3.042898 3.967173 2.899970 2.180234 26 27 28 29 30 26 H 0.000000 27 H 1.771314 0.000000 28 C 2.174696 2.176723 0.000000 29 H 2.366671 2.610428 1.106143 0.000000 30 H 3.052713 2.379527 1.105081 1.769285 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): 1.7071821 0.7181262 0.6198395 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 420.2232616145 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000011 -0.000282 0.000040 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) = 0.185630614392E-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=2.96D-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 -0.000328000 0.001296149 0.000239743 2 6 -0.000199134 0.001341367 -0.000797588 3 6 0.000075381 0.000973859 -0.000023909 4 1 -0.000123395 0.000057289 -0.000052828 5 6 -0.000061193 0.001392020 0.000658688 6 1 0.000014120 0.000217397 0.000092544 7 6 -0.002180009 0.000996448 0.002513966 8 1 -0.000318840 -0.000092584 0.000378950 9 1 -0.000287832 0.000336417 0.000299148 10 6 -0.000994831 -0.001099107 0.001441228 11 1 -0.000196678 -0.000066524 0.000240961 12 1 -0.000049605 -0.000355261 0.000115523 13 6 0.001854894 0.000288249 -0.001403498 14 1 0.000248026 -0.000069628 -0.000254784 15 1 0.000210869 0.000268008 -0.000051624 16 6 0.002727224 -0.000278731 -0.002530938 17 1 0.000267271 -0.000311776 -0.000393772 18 1 0.000484706 0.000187960 -0.000315861 19 6 0.000540530 0.000011573 -0.001566948 20 1 0.000034209 0.000074803 -0.000143002 21 1 0.000142043 -0.000047703 -0.000255573 22 6 0.000161923 -0.002168795 0.000002334 23 1 0.000151601 -0.000314338 0.000013688 24 1 -0.000121497 -0.000236103 0.000094205 25 6 -0.000736151 -0.001549851 0.000169719 26 1 -0.000049926 -0.000098965 0.000030907 27 1 -0.000124515 -0.000183542 -0.000000194 28 6 -0.000909563 -0.000463417 0.001190616 29 1 -0.000118632 -0.000057898 0.000157874 30 1 -0.000112998 -0.000047316 0.000150428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727224 RMS 0.000806759 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 = 0.004239919 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.06664 # 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 -0.505164 0.722393 0.576640 2 6 0 0.821891 0.552238 0.708283 3 6 0 -0.843429 -0.724931 0.949651 4 1 0 -1.123640 -0.808649 2.022019 5 6 0 0.722511 -0.976035 0.825599 6 1 0 1.148817 -1.429642 1.731113 7 6 0 -1.425470 1.702807 -0.018894 8 1 0 -1.585012 2.575814 0.643740 9 1 0 -0.969919 2.108033 -0.948856 10 6 0 -2.768518 1.020365 -0.344308 11 1 0 -3.319476 1.626225 -1.087034 12 1 0 -3.395879 0.996895 0.567130 13 6 0 -2.591218 -0.411161 -0.880555 14 1 0 -3.578500 -0.812565 -1.177134 15 1 0 -1.979629 -0.375295 -1.803326 16 6 0 -1.931136 -1.384029 0.117239 17 1 0 -2.709121 -1.785104 0.797234 18 1 0 -1.529954 -2.258374 -0.428667 19 6 0 2.074586 1.292470 0.505993 20 1 0 2.575234 1.496806 1.473421 21 1 0 1.882828 2.281135 0.045571 22 6 0 2.981380 0.428414 -0.399630 23 1 0 3.582249 1.081224 -1.057477 24 1 0 3.699652 -0.133855 0.225013 25 6 0 2.164436 -0.558320 -1.256314 26 1 0 1.474779 0.019609 -1.903287 27 1 0 2.844915 -1.102456 -1.936072 28 6 0 1.338139 -1.584053 -0.440577 29 1 0 0.544388 -1.999924 -1.089244 30 1 0 1.985727 -2.434282 -0.159699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344380 0.000000 3 C 1.532419 2.112513 0.000000 4 H 2.194475 2.713486 1.111530 0.000000 5 C 2.110408 1.535987 1.590789 2.206290 0.000000 6 H 2.949528 2.254087 2.253075 2.373673 1.098842 7 C 1.470659 2.627400 2.677828 3.250206 3.535984 8 H 2.146101 3.145189 3.396829 3.683355 4.239501 9 H 2.112613 2.894338 3.412626 4.166145 3.940112 10 C 2.461647 3.770694 2.902819 3.413271 4.188267 11 H 3.391914 4.639778 3.975781 4.518464 5.173739 12 H 2.903735 4.243493 3.102581 3.246499 4.573881 13 C 2.785675 3.886111 2.550073 3.276693 3.769727 14 H 3.857099 4.978045 3.465762 4.032484 4.747247 15 H 3.007192 3.875179 2.998679 3.943828 3.817551 16 C 2.584852 3.417254 1.520009 2.147393 2.776702 17 H 3.345688 4.235460 2.151279 2.228746 3.525832 18 H 3.308445 3.837105 2.173137 2.876222 2.879440 19 C 2.642931 1.469050 3.575129 4.116028 2.660144 20 H 3.300422 2.133508 4.110683 4.392921 3.157087 21 H 2.900726 2.133977 4.157676 4.742569 3.544563 22 C 3.632563 2.430266 4.216625 4.924012 2.928506 23 H 4.416564 3.319233 5.184340 5.932984 3.994544 24 H 4.305494 2.997629 4.638325 5.191216 3.151720 25 C 3.482342 2.625910 3.733803 4.649900 2.566708 26 H 3.250249 2.744131 3.750691 4.779730 3.000672 27 H 4.568021 3.717963 4.698276 5.612685 3.485312 28 C 3.122849 2.479945 2.725814 3.567350 1.533585 29 H 3.359723 3.133950 2.776461 3.725777 2.178693 30 H 4.087948 3.320723 3.486640 4.131675 2.166336 6 7 8 9 10 6 H 0.000000 7 C 4.416075 0.000000 8 H 4.969898 1.107556 0.000000 9 H 4.917969 1.112009 1.770176 0.000000 10 C 5.065119 1.541232 2.190056 2.187112 0.000000 11 H 6.102944 2.175786 2.627863 2.402426 1.105560 12 H 5.281780 2.173533 2.403767 3.068896 1.106730 13 C 4.673968 2.563257 3.501135 2.996600 1.538917 14 H 5.584462 3.507727 4.332515 3.922588 2.170093 15 H 4.836433 2.794601 3.853947 2.813636 2.167706 16 C 3.477468 3.130940 4.009659 3.775579 2.587537 17 H 3.985244 3.805173 4.506083 4.607620 3.029406 18 H 3.539387 3.983690 4.952017 4.432804 3.505894 19 C 3.125358 3.562903 3.880541 3.471417 4.924704 20 H 3.265758 4.274936 4.377246 4.336950 5.664523 21 H 4.141218 3.359086 3.531368 3.026056 4.834932 22 C 3.369084 4.603191 5.152852 4.328455 5.780553 23 H 4.472390 5.151919 5.641678 4.667801 6.390975 24 H 3.233290 5.449743 5.953597 5.311207 6.594966 25 C 3.273439 4.419426 5.243221 4.126517 5.259091 26 H 3.926251 3.846497 4.731158 3.353953 4.630065 27 H 4.053646 5.457221 6.309466 5.082793 6.208922 28 C 2.185389 4.314951 5.198563 4.383717 4.863835 29 H 2.940234 4.328534 5.336194 4.380427 4.544494 30 H 2.298889 5.363916 6.204575 5.476425 5.879754 11 12 13 14 15 11 H 0.000000 12 H 1.771483 0.000000 13 C 2.173462 2.173912 0.000000 14 H 2.454161 2.519911 1.106259 0.000000 15 H 2.512836 3.083461 1.107625 1.771922 0.000000 16 C 3.526952 2.831373 1.542003 2.171585 2.169900 17 H 3.944637 2.874735 2.171772 2.366386 3.046741 18 H 4.327349 3.882018 2.177769 2.616698 2.374423 19 C 5.634272 5.478785 5.156995 6.262704 4.954902 20 H 6.428086 6.060154 5.989472 7.087107 5.915117 21 H 5.364295 5.457659 5.303136 6.394692 5.039207 22 C 6.450431 6.475123 5.655972 6.721351 5.218037 23 H 6.923273 7.165244 6.353755 7.407906 5.797605 24 H 7.354421 7.193205 6.393295 7.442994 6.035452 25 C 5.905436 6.054811 4.772744 5.749106 4.184016 26 H 5.121754 5.548095 4.214722 5.172566 3.478344 27 H 6.794577 7.044203 5.580640 6.474587 4.880840 28 C 5.693607 5.485224 4.124209 5.031008 3.784939 29 H 5.298906 5.220172 3.521327 4.291358 3.085449 30 H 6.744838 6.423623 5.055796 5.884365 4.760775 16 17 18 19 20 16 C 0.000000 17 H 1.108383 0.000000 18 H 1.106092 1.765574 0.000000 19 C 4.833279 5.695624 5.145366 0.000000 20 H 5.517773 6.257201 5.879787 1.108296 0.000000 21 H 5.290074 6.179424 5.699046 1.107346 1.770128 22 C 5.261646 6.222052 5.250886 1.545646 2.194251 23 H 6.152629 7.158011 6.138643 2.182226 2.755400 24 H 5.768910 6.642772 5.682399 2.180411 2.341344 25 C 4.397971 5.428960 4.150144 2.557190 3.441475 26 H 4.201546 5.296680 4.048720 2.790084 3.846462 27 H 5.206345 6.227702 4.769475 3.506103 4.295758 28 C 3.322548 4.237087 2.946321 3.116526 3.832165 29 H 2.821905 3.766997 2.192271 3.965621 4.787350 30 H 4.064670 4.835157 3.530340 3.786783 4.297447 21 22 23 24 25 21 H 0.000000 22 C 2.199453 0.000000 23 H 2.354683 1.104521 0.000000 24 H 3.027412 1.105550 1.770587 0.000000 25 C 3.136353 1.541087 2.176657 2.175175 0.000000 26 H 3.013146 2.167475 2.506761 3.082737 1.108243 27 H 4.037475 2.173210 2.466587 2.517747 1.105082 28 C 3.933536 2.598450 3.538403 2.850058 1.549297 29 H 4.626737 3.508750 4.327018 3.894250 2.175015 30 H 4.721003 3.040381 3.964047 2.894392 2.180305 26 27 28 29 30 26 H 0.000000 27 H 1.771264 0.000000 28 C 2.174839 2.176882 0.000000 29 H 2.367870 2.610553 1.106236 0.000000 30 H 3.053317 2.380643 1.105057 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): 1.7075379 0.7187932 0.6200544 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 420.2848772132 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000013 -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) = 0.181113530376E-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=9.67D-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=2.90D-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 -0.000328618 0.001200891 0.000262661 2 6 -0.000202903 0.001254227 -0.000768678 3 6 0.000066455 0.000885312 -0.000031570 4 1 -0.000117485 0.000045853 -0.000052324 5 6 -0.000047212 0.001307216 0.000626082 6 1 0.000013086 0.000207473 0.000088945 7 6 -0.002075022 0.000925841 0.002459960 8 1 -0.000301307 -0.000095114 0.000367358 9 1 -0.000274913 0.000319090 0.000294849 10 6 -0.000939572 -0.001026503 0.001384814 11 1 -0.000184960 -0.000061119 0.000231635 12 1 -0.000045845 -0.000338172 0.000107506 13 6 0.001775841 0.000343514 -0.001353900 14 1 0.000238939 -0.000057735 -0.000247332 15 1 0.000201546 0.000263021 -0.000046639 16 6 0.002581429 -0.000218475 -0.002435985 17 1 0.000255432 -0.000288829 -0.000379666 18 1 0.000456811 0.000185576 -0.000301448 19 6 0.000444183 0.000052601 -0.001586680 20 1 0.000026573 0.000087146 -0.000147726 21 1 0.000121633 -0.000048818 -0.000259539 22 6 0.000132692 -0.002030172 -0.000008286 23 1 0.000140510 -0.000298204 0.000011034 24 1 -0.000117220 -0.000214374 0.000093065 25 6 -0.000644894 -0.001531992 0.000184122 26 1 -0.000041685 -0.000104737 0.000024832 27 1 -0.000109172 -0.000181276 0.000007928 28 6 -0.000813763 -0.000475307 0.001171629 29 1 -0.000107723 -0.000060759 0.000153521 30 1 -0.000102839 -0.000046175 0.000149831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581429 RMS 0.000771165 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 = 0.004408638 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.24204 # 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 -0.506171 0.725983 0.577515 2 6 0 0.821239 0.556041 0.705915 3 6 0 -0.843187 -0.722248 0.949553 4 1 0 -1.127940 -0.807112 2.020310 5 6 0 0.722372 -0.972053 0.827514 6 1 0 1.149324 -1.422111 1.734506 7 6 0 -1.431838 1.705583 -0.011249 8 1 0 -1.596139 2.572867 0.657732 9 1 0 -0.979583 2.119998 -0.938617 10 6 0 -2.771376 1.017274 -0.340049 11 1 0 -3.326312 1.624322 -1.078756 12 1 0 -3.398000 0.984583 0.571612 13 6 0 -2.585760 -0.410021 -0.884715 14 1 0 -3.570101 -0.814760 -1.186315 15 1 0 -1.971864 -0.365590 -1.805582 16 6 0 -1.923239 -1.384574 0.109708 17 1 0 -2.700662 -1.795940 0.783961 18 1 0 -1.513035 -2.252343 -0.440268 19 6 0 2.075824 1.292694 0.500995 20 1 0 2.576109 1.500303 1.467930 21 1 0 1.886963 2.279574 0.035694 22 6 0 2.981740 0.422236 -0.399679 23 1 0 3.587514 1.070585 -1.057354 24 1 0 3.695551 -0.141674 0.228617 25 6 0 2.162546 -0.563104 -1.255715 26 1 0 1.473355 0.015599 -1.902478 27 1 0 2.841158 -1.109221 -1.935672 28 6 0 1.335723 -1.585570 -0.436933 29 1 0 0.540616 -2.002250 -1.083598 30 1 0 1.982100 -2.436043 -0.154102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344390 0.000000 3 C 1.532764 2.112746 0.000000 4 H 2.195139 2.717558 1.111219 0.000000 5 C 2.110721 1.536109 1.590054 2.207629 0.000000 6 H 2.948491 2.253603 2.253012 2.376098 1.098852 7 C 1.470754 2.629092 2.676568 3.245492 3.537496 8 H 2.146030 3.148591 3.392622 3.674247 4.239196 9 H 2.113304 2.897138 3.414990 4.164761 3.946726 10 C 2.461286 3.770100 2.899469 3.405959 4.186514 11 H 3.391672 4.639876 3.973202 4.510977 5.173671 12 H 2.903375 4.243072 3.095671 3.234512 4.568520 13 C 2.784477 3.882141 2.549232 3.274460 3.767140 14 H 3.856508 4.974283 3.465047 4.030713 4.744004 15 H 3.003155 3.867615 2.998647 3.942664 3.815744 16 C 2.584836 3.413738 1.520042 2.148572 2.772125 17 H 3.349404 4.235763 2.151848 2.231545 3.521059 18 H 3.304555 3.827478 2.172899 2.879486 2.871143 19 C 2.644564 1.469230 3.575168 4.120875 2.658482 20 H 3.300433 2.133511 4.110965 4.398780 3.155790 21 H 2.904188 2.134370 4.159303 4.749314 3.543491 22 C 3.634927 2.430639 4.214302 4.925151 2.924856 23 H 4.421516 3.320565 5.183921 5.935762 3.991758 24 H 4.304536 2.996046 4.632166 5.188356 3.144519 25 C 3.484900 2.626705 3.731349 4.649643 2.565381 26 H 3.251698 2.742453 3.747648 4.778270 2.998714 27 H 4.570415 3.719025 4.695601 5.612023 3.484719 28 C 3.124893 2.481389 2.723108 3.565624 1.533437 29 H 3.361297 3.134638 2.772548 3.721113 2.178690 30 H 4.089641 3.322618 3.483876 4.129628 2.166506 6 7 8 9 10 6 H 0.000000 7 C 4.415034 0.000000 8 H 4.965568 1.107571 0.000000 9 H 4.921826 1.111884 1.770187 0.000000 10 C 5.062239 1.541506 2.190119 2.187421 0.000000 11 H 6.101354 2.176053 2.628426 2.402597 1.105509 12 H 5.274719 2.173790 2.403491 3.068990 1.106730 13 C 4.672847 2.563252 3.500874 2.997284 1.538923 14 H 5.583283 3.507859 4.332788 3.922364 2.170363 15 H 4.836350 2.793030 3.852741 2.813255 2.167791 16 C 3.475921 3.131322 4.008574 3.777764 2.586598 17 H 3.983175 3.808272 4.508035 4.611287 3.030275 18 H 3.536536 3.981938 4.949259 4.432865 3.504834 19 C 3.122518 3.568832 3.891880 3.477417 4.927328 20 H 3.263017 4.277119 4.383431 4.338022 5.665483 21 H 4.139149 3.368399 3.550346 3.031804 4.840941 22 C 3.363645 4.612756 5.167234 4.343377 5.784113 23 H 4.466854 5.166377 5.662917 4.687616 6.399442 24 H 3.223428 5.455274 5.962790 5.323014 6.594519 25 C 3.271992 4.428908 5.255788 4.143979 5.261143 26 H 3.924240 3.856545 4.745112 3.372600 4.632740 27 H 4.053444 5.466719 6.322430 5.100984 6.210357 28 C 2.185546 4.321144 5.204489 4.398132 4.863377 29 H 2.940884 4.334575 5.341316 4.396017 4.543092 30 H 2.299655 5.369212 6.209029 5.490404 5.878392 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 C 2.173619 2.173831 0.000000 14 H 2.453593 2.521420 1.106211 0.000000 15 H 2.514469 3.083485 1.107628 1.771893 0.000000 16 C 3.526261 2.828636 1.541935 2.171755 2.170029 17 H 3.944533 2.874488 2.172200 2.366565 3.046766 18 H 4.327144 3.880037 2.177710 2.618158 2.373698 19 C 5.638144 5.482944 5.152650 6.258182 4.945097 20 H 6.429585 6.062947 5.985747 7.083814 5.906056 21 H 5.371182 5.467637 5.299654 6.391225 5.027698 22 C 6.457373 6.477709 5.650218 6.713834 5.209167 23 H 6.935998 7.173447 6.350694 7.402878 5.790435 24 H 7.357617 7.190589 6.384856 7.432683 6.025587 25 C 5.911320 6.054266 4.765238 5.738588 4.175490 26 H 5.128675 5.548888 4.206354 5.161282 3.467597 27 H 6.800312 7.042555 5.571789 6.461616 4.871868 28 C 5.696482 5.480053 4.118307 5.022233 3.781757 29 H 5.301432 5.212830 3.514112 4.280033 3.084231 30 H 6.746909 6.416604 5.050139 5.875453 4.758990 16 17 18 19 20 16 C 0.000000 17 H 1.108254 0.000000 18 H 1.106239 1.765645 0.000000 19 C 4.828393 5.695134 5.131586 0.000000 20 H 5.514654 6.259181 5.868958 1.108309 0.000000 21 H 5.286691 6.181912 5.685491 1.107297 1.770165 22 C 5.251938 6.213775 5.230489 1.545831 2.194249 23 H 6.144773 7.151823 6.118680 2.182427 2.754025 24 H 5.755844 6.629974 5.659655 2.180623 2.342036 25 C 4.385525 5.415807 4.126545 2.556860 3.441935 26 H 4.188822 5.284038 4.024940 2.787584 3.844485 27 H 5.192193 6.211261 4.743622 3.506034 4.297019 28 C 3.310596 4.222232 2.925750 3.116386 3.832711 29 H 2.806436 3.746496 2.166541 3.965407 4.787630 30 H 4.053005 4.818501 3.511638 3.787006 4.298680 21 22 23 24 25 21 H 0.000000 22 C 2.199498 0.000000 23 H 2.355479 1.104470 0.000000 24 H 3.028309 1.105567 1.770583 0.000000 25 C 3.134406 1.541029 2.176883 2.175074 0.000000 26 H 3.008848 2.167714 2.509363 3.082930 1.108235 27 H 4.034935 2.173568 2.465775 2.519977 1.105034 28 C 3.932758 2.596545 3.537039 2.845449 1.549025 29 H 4.625958 3.507843 4.327423 3.890664 2.175184 30 H 4.720394 3.037984 3.961017 2.889034 2.180370 26 27 28 29 30 26 H 0.000000 27 H 1.771216 0.000000 28 C 2.174973 2.177031 0.000000 29 H 2.369025 2.610751 1.106342 0.000000 30 H 3.053881 2.381686 1.105034 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): 1.7078722 0.7194578 0.6202579 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 420.3455396327 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.176794796465E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=2.82D-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 -0.000329008 0.001109744 0.000282867 2 6 -0.000207029 0.001169325 -0.000741563 3 6 0.000057608 0.000801069 -0.000038765 4 1 -0.000111732 0.000035249 -0.000051742 5 6 -0.000035099 0.001224489 0.000593649 6 1 0.000011947 0.000197795 0.000085392 7 6 -0.001972000 0.000860195 0.002404780 8 1 -0.000284324 -0.000097197 0.000355825 9 1 -0.000262101 0.000302541 0.000290408 10 6 -0.000885487 -0.000954493 0.001328351 11 1 -0.000173422 -0.000055802 0.000222116 12 1 -0.000042431 -0.000321083 0.000099625 13 6 0.001696764 0.000394458 -0.001302299 14 1 0.000229662 -0.000046392 -0.000239338 15 1 0.000192072 0.000257640 -0.000041832 16 6 0.002440335 -0.000163804 -0.002342935 17 1 0.000243858 -0.000267418 -0.000365895 18 1 0.000430139 0.000182947 -0.000287687 19 6 0.000352520 0.000090183 -0.001601477 20 1 0.000019251 0.000098189 -0.000151986 21 1 0.000102260 -0.000049860 -0.000262389 22 6 0.000105322 -0.001894540 -0.000018687 23 1 0.000129693 -0.000282121 0.000008422 24 1 -0.000112708 -0.000193319 0.000091634 25 6 -0.000557314 -0.001513141 0.000197920 26 1 -0.000033938 -0.000110166 0.000019164 27 1 -0.000094444 -0.000178826 0.000015595 28 6 -0.000720571 -0.000487043 0.001152441 29 1 -0.000096992 -0.000063670 0.000149184 30 1 -0.000092832 -0.000044949 0.000149220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440335 RMS 0.000736907 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 = 0.004587214 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.41743 # 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 -0.507226 0.729446 0.578493 2 6 0 0.820543 0.559744 0.703523 3 6 0 -0.842964 -0.719711 0.949428 4 1 0 -1.132220 -0.805904 2.018547 5 6 0 0.722265 -0.968155 0.829412 6 1 0 1.149811 -1.414607 1.737922 7 6 0 -1.438164 1.708279 -0.003434 8 1 0 -1.607132 2.569716 0.671932 9 1 0 -0.989194 2.131895 -0.928089 10 6 0 -2.774191 1.014275 -0.335778 11 1 0 -3.333015 1.622538 -1.070467 12 1 0 -3.400095 0.972366 0.576000 13 6 0 -2.580311 -0.408670 -0.888895 14 1 0 -3.561683 -0.816630 -1.195602 15 1 0 -1.964108 -0.355649 -1.807767 16 6 0 -1.915433 -1.384975 0.102131 17 1 0 -2.692246 -1.806472 0.770594 18 1 0 -1.496357 -2.246117 -0.451874 19 6 0 2.076827 1.293044 0.495725 20 1 0 2.576752 1.504373 1.462053 21 1 0 1.890551 2.277919 0.025261 22 6 0 2.982030 0.416212 -0.399765 23 1 0 3.592604 1.060076 -1.057327 24 1 0 3.691439 -0.149046 0.232326 25 6 0 2.160852 -0.568043 -1.255044 26 1 0 1.472162 0.011198 -1.901845 27 1 0 2.837788 -1.116195 -1.934960 28 6 0 1.333496 -1.587195 -0.433184 29 1 0 0.537093 -2.004796 -1.077858 30 1 0 1.978694 -2.437839 -0.148269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344397 0.000000 3 C 1.533092 2.112991 0.000000 4 H 2.195831 2.721685 1.110907 0.000000 5 C 2.111032 1.536224 1.589361 2.208955 0.000000 6 H 2.947374 2.253101 2.252944 2.378431 1.098866 7 C 1.470850 2.630719 2.675322 3.240853 3.538981 8 H 2.145954 3.151919 3.388405 3.665205 4.238799 9 H 2.113988 2.899822 3.417325 4.163386 3.953253 10 C 2.460924 3.769464 2.896221 3.398818 4.184841 11 H 3.391425 4.639894 3.970700 4.503647 5.173637 12 H 2.903051 4.242677 3.088930 3.222800 4.563297 13 C 2.783202 3.878070 2.548440 3.272305 3.764652 14 H 3.855836 4.970412 3.464387 4.029039 4.740870 15 H 2.999029 3.859898 2.998604 3.941503 3.813984 16 C 2.584714 3.410157 1.520091 2.149743 2.767693 17 H 3.352924 4.235938 2.152411 2.234324 3.516407 18 H 3.300608 3.817830 2.172667 2.882670 2.863069 19 C 2.646096 1.469407 3.575222 4.125840 2.656917 20 H 3.300320 2.133532 4.111423 4.404946 3.154799 21 H 2.907433 2.134732 4.160766 4.756080 3.542393 22 C 3.637308 2.431023 4.212033 4.926343 2.921282 23 H 4.426492 3.321934 5.183529 5.938589 3.989029 24 H 4.303530 2.994403 4.626089 5.185531 3.137427 25 C 3.487689 2.627607 3.729022 4.649441 2.564094 26 H 3.253603 2.741068 3.744835 4.777021 2.996872 27 H 4.573069 3.720167 4.693061 5.611369 3.484122 28 C 3.127072 2.482856 2.720500 3.563868 1.533285 29 H 3.363062 3.135368 2.768734 3.716406 2.178668 30 H 4.091415 3.324510 3.481186 4.127479 2.166667 6 7 8 9 10 6 H 0.000000 7 C 4.413882 0.000000 8 H 4.961038 1.107585 0.000000 9 H 4.925509 1.111760 1.770198 0.000000 10 C 5.059396 1.541772 2.190183 2.187720 0.000000 11 H 6.099756 2.176320 2.629025 2.402751 1.105457 12 H 5.267764 2.174048 2.403216 3.069077 1.106730 13 C 4.671818 2.563203 3.500577 2.997942 1.538928 14 H 5.582232 3.507957 4.333047 3.922125 2.170635 15 H 4.836300 2.791421 3.851507 2.812858 2.167875 16 C 3.474537 3.131637 4.007406 3.779900 2.585659 17 H 3.981292 3.811209 4.509793 4.614829 3.031071 18 H 3.533952 3.980167 4.946459 4.432943 3.503783 19 C 3.119902 3.574457 3.902882 3.483016 4.929653 20 H 3.260784 4.278877 4.389093 4.338494 5.666126 21 H 4.137227 3.377226 3.568909 3.036961 4.846335 22 C 3.358368 4.622189 5.181363 4.358132 5.787560 23 H 4.461470 5.180684 5.683890 4.707268 6.407714 24 H 3.213773 5.460592 5.971580 5.334564 6.593969 25 C 3.270584 4.438590 5.268441 4.161653 5.263404 26 H 3.922338 3.867046 4.759453 3.391730 4.635757 27 H 4.053194 5.476514 6.335546 5.119538 6.212133 28 C 2.185687 4.327463 5.210421 4.412647 4.863150 29 H 2.941491 4.340847 5.346553 4.411825 4.542034 30 H 2.300384 5.374587 6.213412 5.504448 5.877258 11 12 13 14 15 11 H 0.000000 12 H 1.771462 0.000000 13 C 2.173784 2.173757 0.000000 14 H 2.453057 2.522933 1.106161 0.000000 15 H 2.516097 3.083509 1.107630 1.771862 0.000000 16 C 3.525572 2.825920 1.541871 2.171927 2.170160 17 H 3.944388 2.874170 2.172621 2.366777 3.046805 18 H 4.326946 3.878063 2.177649 2.619568 2.372995 19 C 5.641623 5.486889 5.148003 6.253328 4.934919 20 H 6.430627 6.065544 5.981805 7.080295 5.896679 21 H 5.377340 5.477108 5.295474 6.386986 5.015383 22 C 6.464121 6.480196 5.644406 6.706224 5.200242 23 H 6.948434 7.181454 6.347476 7.397632 5.783120 24 H 7.360620 7.187873 6.376471 7.422427 6.015802 25 C 5.917372 6.053900 4.757950 5.728240 4.167242 26 H 5.135887 5.549995 4.198201 5.150114 3.457076 27 H 6.806381 7.041178 5.563330 6.449001 4.863415 28 C 5.699548 5.475097 4.112722 5.013764 3.778939 29 H 5.304276 5.205784 3.507354 4.269141 3.083579 30 H 6.749175 6.409791 5.044857 5.866941 4.757639 16 17 18 19 20 16 C 0.000000 17 H 1.108125 0.000000 18 H 1.106396 1.765748 0.000000 19 C 4.823364 5.694437 5.117739 0.000000 20 H 5.511574 6.261163 5.858286 1.108320 0.000000 21 H 5.282823 6.183834 5.671481 1.107254 1.770202 22 C 5.242263 6.205439 5.210246 1.546005 2.194245 23 H 6.136863 7.145469 6.098770 2.182619 2.752568 24 H 5.742951 6.617267 5.637292 2.180820 2.342765 25 C 4.373260 5.402728 4.103192 2.556541 3.442455 26 H 4.176245 5.271446 4.001248 2.785156 3.842590 27 H 5.178329 6.194980 4.718164 3.505956 4.298280 28 C 3.298939 4.207584 2.905614 3.116279 3.833459 29 H 2.791315 3.726223 2.141263 3.965186 4.788072 30 H 4.041713 4.802147 3.493553 3.787328 4.300215 21 22 23 24 25 21 H 0.000000 22 C 2.199528 0.000000 23 H 2.356294 1.104422 0.000000 24 H 3.029229 1.105585 1.770579 0.000000 25 C 3.132370 1.540972 2.177103 2.174977 0.000000 26 H 3.004465 2.167944 2.511897 3.083108 1.108226 27 H 4.032336 2.173914 2.464983 2.522147 1.104988 28 C 3.931868 2.594691 3.535699 2.840963 1.548755 29 H 4.624972 3.506966 4.327818 3.887196 2.175373 30 H 4.719773 3.035712 3.958093 2.883908 2.180429 26 27 28 29 30 26 H 0.000000 27 H 1.771171 0.000000 28 C 2.175098 2.177169 0.000000 29 H 2.370135 2.611021 1.106460 0.000000 30 H 3.054404 2.382656 1.105012 1.769146 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): 1.7081813 0.7201186 0.6204490 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 420.4050220652 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000016 -0.000256 0.000033 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) = 0.172666677952E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=9.65D-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=2.75D-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 -0.000328990 0.001022660 0.000300394 2 6 -0.000211224 0.001087064 -0.000715899 3 6 0.000049024 0.000721072 -0.000045672 4 1 -0.000106145 0.000025440 -0.000051112 5 6 -0.000024514 0.001144197 0.000561771 6 1 0.000010736 0.000188398 0.000081915 7 6 -0.001871304 0.000798963 0.002348503 8 1 -0.000267914 -0.000098878 0.000344353 9 1 -0.000249459 0.000286717 0.000285812 10 6 -0.000832997 -0.000883443 0.001272072 11 1 -0.000162128 -0.000050566 0.000212473 12 1 -0.000039370 -0.000304082 0.000091924 13 6 0.001617644 0.000441035 -0.001249316 14 1 0.000220207 -0.000035644 -0.000230885 15 1 0.000182468 0.000251897 -0.000037253 16 6 0.002303996 -0.000114249 -0.002252057 17 1 0.000232564 -0.000247421 -0.000352454 18 1 0.000404609 0.000180076 -0.000274542 19 6 0.000265988 0.000124264 -0.001611378 20 1 0.000012284 0.000107931 -0.000155784 21 1 0.000083991 -0.000050840 -0.000264143 22 6 0.000079951 -0.001762398 -0.000028946 23 1 0.000119201 -0.000266165 0.000005847 24 1 -0.000107988 -0.000173015 0.000089906 25 6 -0.000473695 -0.001493159 0.000211082 26 1 -0.000026691 -0.000115216 0.000013928 27 1 -0.000080395 -0.000176183 0.000022793 28 6 -0.000630331 -0.000498262 0.001133210 29 1 -0.000086484 -0.000066553 0.000144885 30 1 -0.000083034 -0.000043639 0.000148572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348503 RMS 0.000704025 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 = 0.004774515 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.59283 # 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 -0.508330 0.732777 0.579572 2 6 0 0.819803 0.563342 0.701108 3 6 0 -0.842761 -0.717325 0.949273 4 1 0 -1.136476 -0.805028 2.016729 5 6 0 0.722186 -0.964348 0.831290 6 1 0 1.150271 -1.407136 1.741360 7 6 0 -1.444442 1.710896 0.004547 8 1 0 -1.617980 2.566363 0.686335 9 1 0 -0.998737 2.143721 -0.917272 10 6 0 -2.776959 1.011382 -0.331502 11 1 0 -3.339571 1.620883 -1.062184 12 1 0 -3.402168 0.960270 0.580283 13 6 0 -2.574881 -0.407103 -0.893085 14 1 0 -3.553266 -0.818166 -1.204969 15 1 0 -1.956381 -0.345484 -1.809880 16 6 0 -1.907727 -1.385234 0.094513 17 1 0 -2.683881 -1.816707 0.757136 18 1 0 -1.479931 -2.239700 -0.463487 19 6 0 2.077586 1.293522 0.490186 20 1 0 2.577158 1.509013 1.455787 21 1 0 1.893578 2.276166 0.014284 22 6 0 2.982251 0.410357 -0.399892 23 1 0 3.597504 1.049721 -1.057403 24 1 0 3.687330 -0.155945 0.236131 25 6 0 2.159360 -0.573140 -1.254299 26 1 0 1.471203 0.006395 -1.901387 27 1 0 2.834819 -1.123378 -1.933928 28 6 0 1.331471 -1.588933 -0.429328 29 1 0 0.533835 -2.007576 -1.072027 30 1 0 1.975528 -2.439668 -0.142192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344402 0.000000 3 C 1.533402 2.113247 0.000000 4 H 2.196550 2.725861 1.110595 0.000000 5 C 2.111342 1.536331 1.588710 2.210265 0.000000 6 H 2.946174 2.252580 2.252869 2.380667 1.098884 7 C 1.470944 2.632278 2.674095 3.236293 3.540440 8 H 2.145870 3.155170 3.384185 3.656237 4.238314 9 H 2.114664 2.902385 3.419635 4.162025 3.959689 10 C 2.460560 3.768782 2.893084 3.391860 4.183254 11 H 3.391168 4.639826 3.968279 4.496485 5.173639 12 H 2.902767 4.242310 3.082376 3.211388 4.558230 13 C 2.781848 3.873899 2.547697 3.270225 3.762266 14 H 3.855081 4.966430 3.463780 4.027455 4.737849 15 H 2.994825 3.852041 2.998557 3.940350 3.812282 16 C 2.584486 3.406512 1.520155 2.150903 2.763409 17 H 3.356251 4.235985 2.152970 2.237082 3.511881 18 H 3.296604 3.808162 2.172441 2.885778 2.855221 19 C 2.647524 1.469581 3.575289 4.130912 2.655454 20 H 3.300080 2.133573 4.112053 4.411408 3.154114 21 H 2.910457 2.135061 4.162060 4.762853 3.541270 22 C 3.639705 2.431416 4.209825 4.927588 2.917793 23 H 4.431479 3.323334 5.183161 5.941460 3.986363 24 H 4.302481 2.992706 4.620113 5.182754 3.130465 25 C 3.490712 2.628615 3.726828 4.649293 2.562848 26 H 3.255969 2.739980 3.742254 4.775985 2.995144 27 H 4.575985 3.721387 4.690663 5.610724 3.483524 28 C 3.129390 2.484346 2.718000 3.562087 1.533131 29 H 3.365029 3.136144 2.765035 3.711667 2.178626 30 H 4.093275 3.326397 3.478579 4.125234 2.166818 6 7 8 9 10 6 H 0.000000 7 C 4.412616 0.000000 8 H 4.956308 1.107599 0.000000 9 H 4.929011 1.111639 1.770210 0.000000 10 C 5.056592 1.542028 2.190249 2.188012 0.000000 11 H 6.098151 2.176587 2.629663 2.402886 1.105405 12 H 5.260933 2.174305 2.402937 3.069154 1.106729 13 C 4.670881 2.563114 3.500247 2.998586 1.538932 14 H 5.581309 3.508023 4.333290 3.921883 2.170908 15 H 4.836290 2.789789 3.850254 2.812467 2.167956 16 C 3.473318 3.131892 4.006161 3.781996 2.584728 17 H 3.979594 3.813998 4.511370 4.618261 3.031811 18 H 3.531639 3.978382 4.943621 4.433040 3.502747 19 C 3.117516 3.579767 3.913541 3.488200 4.931671 20 H 3.259062 4.280202 4.394227 4.338351 5.666446 21 H 4.135458 3.385558 3.587047 3.041516 4.851099 22 C 3.353265 4.631477 5.195226 4.372699 5.790890 23 H 4.456251 5.194816 5.704568 4.726722 6.415776 24 H 3.204351 5.465694 5.979963 5.345842 6.593322 25 C 3.269217 4.448472 5.281177 4.179533 5.265882 26 H 3.920545 3.878001 4.774180 3.411341 4.639118 27 H 4.052895 5.486608 6.348810 5.138451 6.214260 28 C 2.185811 4.333914 5.216364 4.427264 4.863168 29 H 2.942051 4.347370 5.351921 4.427865 4.541348 30 H 2.301073 5.380047 6.217724 5.518555 5.876369 11 12 13 14 15 11 H 0.000000 12 H 1.771447 0.000000 13 C 2.173954 2.173689 0.000000 14 H 2.452553 2.524438 1.106111 0.000000 15 H 2.517709 3.083532 1.107633 1.771832 0.000000 16 C 3.524892 2.823245 1.541812 2.172100 2.170290 17 H 3.944221 2.873815 2.173037 2.367017 3.046854 18 H 4.326754 3.876114 2.177586 2.620930 2.372306 19 C 5.644697 5.490617 5.143055 6.248142 4.924381 20 H 6.431204 6.067946 5.977643 7.076545 5.886995 21 H 5.382752 5.486060 5.290593 6.381973 5.002280 22 C 6.470659 6.482588 5.638545 6.698537 5.191285 23 H 6.960550 7.189258 6.344106 7.392178 5.775678 24 H 7.363428 7.185079 6.368163 7.412256 6.006127 25 C 5.923587 6.053728 4.750903 5.718091 4.159305 26 H 5.143382 5.551424 4.190281 5.139085 3.446814 27 H 6.812782 7.040089 5.555291 6.436783 4.855524 28 C 5.702811 5.470382 4.107478 5.005632 3.776514 29 H 5.307456 5.199073 3.501093 4.258729 3.083530 30 H 6.751647 6.403215 5.039978 5.858867 4.756753 16 17 18 19 20 16 C 0.000000 17 H 1.107995 0.000000 18 H 1.106565 1.765882 0.000000 19 C 4.818196 5.693536 5.103829 0.000000 20 H 5.508532 6.263151 5.847771 1.108330 0.000000 21 H 5.278466 6.185189 5.657020 1.107218 1.770237 22 C 5.232634 6.197062 5.190174 1.546168 2.194240 23 H 6.128906 7.138961 6.078928 2.182801 2.751032 24 H 5.730259 6.604689 5.615343 2.181003 2.343528 25 C 4.361191 5.389741 4.080103 2.556236 3.443034 26 H 4.163822 5.258913 3.977649 2.782807 3.840782 27 H 5.164774 6.178882 4.693127 3.505871 4.299539 28 C 3.287599 4.193164 2.885938 3.116206 3.834405 29 H 2.776572 3.706206 2.116473 3.964961 4.788675 30 H 4.030822 4.786122 3.476120 3.787746 4.302043 21 22 23 24 25 21 H 0.000000 22 C 2.199545 0.000000 23 H 2.357127 1.104375 0.000000 24 H 3.030170 1.105604 1.770573 0.000000 25 C 3.130254 1.540918 2.177316 2.174885 0.000000 26 H 3.000009 2.168164 2.514357 3.083270 1.108216 27 H 4.029686 2.174245 2.464212 2.524253 1.104945 28 C 3.930872 2.592894 3.534386 2.836612 1.548487 29 H 4.623788 3.506123 4.328203 3.883856 2.175582 30 H 4.719141 3.033569 3.955281 2.879025 2.180482 26 27 28 29 30 26 H 0.000000 27 H 1.771128 0.000000 28 C 2.175214 2.177296 0.000000 29 H 2.371197 2.611361 1.106592 0.000000 30 H 3.054887 2.383551 1.104991 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): 1.7084624 0.7207738 0.6206265 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 420.4630819061 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000018 -0.000247 0.000030 Rot= 1.000000 -0.000080 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) = 0.168721360324E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=2.75D-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 -0.000328419 0.000939638 0.000315289 2 6 -0.000215249 0.001007767 -0.000691418 3 6 0.000040829 0.000645313 -0.000052443 4 1 -0.000100733 0.000016403 -0.000050455 5 6 -0.000015209 0.001066638 0.000530696 6 1 0.000009474 0.000179304 0.000078529 7 6 -0.001773250 0.000741707 0.002291183 8 1 -0.000252098 -0.000100189 0.000332942 9 1 -0.000237043 0.000271569 0.000281051 10 6 -0.000782426 -0.000813728 0.001216228 11 1 -0.000151139 -0.000045415 0.000202778 12 1 -0.000036656 -0.000287258 0.000084451 13 6 0.001538564 0.000483203 -0.001195497 14 1 0.000210598 -0.000025529 -0.000222059 15 1 0.000172771 0.000245830 -0.000032940 16 6 0.002172430 -0.000069405 -0.002163513 17 1 0.000221556 -0.000228725 -0.000339334 18 1 0.000380148 0.000176961 -0.000261972 19 6 0.000184933 0.000154800 -0.001616419 20 1 0.000005701 0.000116378 -0.000159120 21 1 0.000066882 -0.000051771 -0.000264826 22 6 0.000056677 -0.001634210 -0.000039101 23 1 0.000109077 -0.000250409 0.000003307 24 1 -0.000103094 -0.000153534 0.000087885 25 6 -0.000394262 -0.001471904 0.000223573 26 1 -0.000019944 -0.000119853 0.000009148 27 1 -0.000067078 -0.000173334 0.000029505 28 6 -0.000543322 -0.000508660 0.001114030 29 1 -0.000076228 -0.000069344 0.000140637 30 1 -0.000073490 -0.000042242 0.000147864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291183 RMS 0.000672535 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 = 0.004969573 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.76823 # 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 -0.509482 0.735972 0.580749 2 6 0 0.819016 0.566826 0.698666 3 6 0 -0.842578 -0.715093 0.949088 4 1 0 -1.140704 -0.804482 2.014857 5 6 0 0.722136 -0.960638 0.833145 6 1 0 1.150701 -1.399703 1.744819 7 6 0 -1.450664 1.713435 0.012689 8 1 0 -1.628673 2.562810 0.700933 9 1 0 -1.008196 2.155473 -0.906169 10 6 0 -2.779679 1.008603 -0.327226 11 1 0 -3.345965 1.619367 -1.053927 12 1 0 -3.404227 0.948323 0.584449 13 6 0 -2.569484 -0.405322 -0.897276 14 1 0 -3.544872 -0.819359 -1.214390 15 1 0 -1.948709 -0.335106 -1.811917 16 6 0 -1.900129 -1.385353 0.086857 17 1 0 -2.675578 -1.826646 0.743593 18 1 0 -1.463768 -2.233099 -0.475106 19 6 0 2.078098 1.294124 0.484378 20 1 0 2.577323 1.514211 1.449131 21 1 0 1.896034 2.274317 0.002777 22 6 0 2.982402 0.404682 -0.400062 23 1 0 3.602202 1.039546 -1.057589 24 1 0 3.683241 -0.162349 0.240019 25 6 0 2.158077 -0.578394 -1.253476 26 1 0 1.470479 0.001182 -1.901104 27 1 0 2.832265 -1.130766 -1.932570 28 6 0 1.329657 -1.590788 -0.425362 29 1 0 0.530864 -2.010601 -1.066103 30 1 0 1.972620 -2.441524 -0.135863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344404 0.000000 3 C 1.533694 2.113509 0.000000 4 H 2.197295 2.730082 1.110285 0.000000 5 C 2.111651 1.536430 1.588101 2.211560 0.000000 6 H 2.944889 2.252041 2.252784 2.382801 1.098907 7 C 1.471037 2.633766 2.672894 3.231820 3.541874 8 H 2.145780 3.158344 3.379967 3.647350 4.237743 9 H 2.115330 2.904823 3.421923 4.160683 3.966032 10 C 2.460191 3.768053 2.890064 3.385095 4.181755 11 H 3.390898 4.639665 3.965945 4.489505 5.173675 12 H 2.902525 4.241976 3.076030 3.200301 4.553334 13 C 2.780416 3.869629 2.547003 3.268219 3.759985 14 H 3.854241 4.962339 3.463222 4.025951 4.734946 15 H 2.990557 3.844061 2.998510 3.939211 3.810650 16 C 2.584153 3.402802 1.520232 2.152051 2.759276 17 H 3.359390 4.235907 2.153524 2.239814 3.507484 18 H 3.292547 3.798476 2.172222 2.888811 2.847604 19 C 2.648847 1.469752 3.575368 4.136085 2.654096 20 H 3.299713 2.133631 4.112853 4.418156 3.153734 21 H 2.913256 2.135358 4.163180 4.769617 3.540124 22 C 3.642114 2.431817 4.207681 4.928886 2.914396 23 H 4.436469 3.324759 5.182816 5.944369 3.983766 24 H 4.301395 2.990959 4.614254 5.180041 3.123653 25 C 3.493967 2.629729 3.724769 4.649201 2.561645 26 H 3.258797 2.739190 3.739904 4.775157 2.993532 27 H 4.579165 3.722686 4.688412 5.610091 3.482925 28 C 3.131853 2.485858 2.715614 3.560285 1.532974 29 H 3.367210 3.136969 2.761463 3.706909 2.178566 30 H 4.095221 3.328274 3.476064 4.122897 2.166958 6 7 8 9 10 6 H 0.000000 7 C 4.411236 0.000000 8 H 4.951376 1.107612 0.000000 9 H 4.932327 1.111519 1.770223 0.000000 10 C 5.053830 1.542275 2.190317 2.188295 0.000000 11 H 6.096537 2.176852 2.630344 2.402999 1.105354 12 H 5.254241 2.174560 2.402650 3.069220 1.106727 13 C 4.670035 2.562991 3.499886 2.999227 1.538935 14 H 5.580513 3.508059 4.333515 3.921651 2.171180 15 H 4.836329 2.788145 3.848994 2.812103 2.168034 16 C 3.472263 3.132093 4.004843 3.784057 2.583814 17 H 3.978082 3.816649 4.512777 4.621595 3.032512 18 H 3.529598 3.976587 4.940749 4.433161 3.501730 19 C 3.115362 3.584756 3.923851 3.492958 4.933379 20 H 3.257848 4.281090 4.398836 4.337580 5.666441 21 H 4.133843 3.393387 3.604748 3.045465 4.855226 22 C 3.348351 4.640611 5.208812 4.387059 5.794101 23 H 4.451212 5.208750 5.724926 4.745945 6.423612 24 H 3.195188 5.470578 5.987934 5.356830 6.592589 25 C 3.267894 4.458550 5.293992 4.197611 5.268580 26 H 3.918864 3.889408 4.789288 3.431428 4.642826 27 H 4.052552 5.496999 6.362217 5.157713 6.216747 28 C 2.185915 4.340503 5.222320 4.441982 4.863446 29 H 2.942564 4.354158 5.357435 4.444149 4.541060 30 H 2.301718 5.385594 6.221968 5.532722 5.875741 11 12 13 14 15 11 H 0.000000 12 H 1.771432 0.000000 13 C 2.174127 2.173628 0.000000 14 H 2.452080 2.525926 1.106061 0.000000 15 H 2.519293 3.083551 1.107637 1.771801 0.000000 16 C 3.524227 2.820629 1.541757 2.172274 2.170419 17 H 3.944047 2.873449 2.173447 2.367277 3.046910 18 H 4.326568 3.874206 2.177522 2.622250 2.371626 19 C 5.647356 5.494131 5.137811 6.242629 4.913505 20 H 6.431306 6.070160 5.973261 7.072564 5.877020 21 H 5.387405 5.494485 5.285017 6.376189 4.988411 22 C 6.476977 6.484893 5.632651 6.690794 5.182323 23 H 6.972319 7.196850 6.340587 7.386528 5.768127 24 H 7.366040 7.182229 6.359956 7.402202 5.996594 25 C 5.929962 6.053764 4.744119 5.708172 4.151715 26 H 5.151152 5.553180 4.182609 5.128218 3.436843 27 H 6.819514 7.039305 5.547702 6.425001 4.848231 28 C 5.706280 5.465936 4.102601 4.997870 3.774514 29 H 5.310990 5.192734 3.495365 4.248844 3.084121 30 H 6.754334 6.396904 5.035531 5.851270 4.756361 16 17 18 19 20 16 C 0.000000 17 H 1.107864 0.000000 18 H 1.106745 1.766044 0.000000 19 C 4.812890 5.692436 5.089865 0.000000 20 H 5.505528 6.265147 5.837417 1.108337 0.000000 21 H 5.273623 6.185979 5.642113 1.107188 1.770270 22 C 5.223067 6.188660 5.170295 1.546321 2.194233 23 H 6.120910 7.132309 6.059171 2.182972 2.749423 24 H 5.717798 6.592272 5.593846 2.181171 2.344324 25 C 4.349334 5.376861 4.057298 2.555946 3.443667 26 H 4.151562 5.246444 3.954149 2.780544 3.839066 27 H 5.151548 6.162989 4.668537 3.505780 4.300790 28 C 3.276598 4.178994 2.866752 3.116168 3.835545 29 H 2.762241 3.686476 2.092209 3.964737 4.789436 30 H 4.020359 4.770457 3.459377 3.788257 4.304150 21 22 23 24 25 21 H 0.000000 22 C 2.199548 0.000000 23 H 2.357975 1.104331 0.000000 24 H 3.031127 1.105624 1.770567 0.000000 25 C 3.128066 1.540865 2.177522 2.174798 0.000000 26 H 2.995496 2.168374 2.516736 3.083418 1.108207 27 H 4.026995 2.174562 2.463463 2.526289 1.104904 28 C 3.929773 2.591159 3.533105 2.832406 1.548222 29 H 4.622415 3.505317 4.328579 3.880654 2.175810 30 H 4.718500 3.031559 3.952590 2.874396 2.180529 26 27 28 29 30 26 H 0.000000 27 H 1.771089 0.000000 28 C 2.175319 2.177412 0.000000 29 H 2.372210 2.611766 1.106736 0.000000 30 H 3.055329 2.384373 1.104972 1.769097 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): 1.7087132 0.7214213 0.6207894 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 420.5194656321 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.164951050339E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000327181 0.000860708 0.000327588 2 6 -0.000218918 0.000931697 -0.000667914 3 6 0.000033108 0.000573804 -0.000059190 4 1 -0.000095500 0.000008117 -0.000049787 5 6 -0.000007017 0.000992042 0.000500581 6 1 0.000008179 0.000170529 0.000075241 7 6 -0.001678097 0.000688052 0.002232852 8 1 -0.000236890 -0.000101157 0.000321594 9 1 -0.000224906 0.000257059 0.000276111 10 6 -0.000734016 -0.000745719 0.001161105 11 1 -0.000140510 -0.000040362 0.000193103 12 1 -0.000034272 -0.000270687 0.000077240 13 6 0.001459691 0.000520927 -0.001141339 14 1 0.000200869 -0.000016076 -0.000212947 15 1 0.000163032 0.000239469 -0.000028916 16 6 0.002045616 -0.000028907 -0.002077368 17 1 0.000210832 -0.000211224 -0.000326510 18 1 0.000356685 0.000173597 -0.000249930 19 6 0.000109614 0.000181759 -0.001616664 20 1 -0.000000480 0.000123544 -0.000161987 21 1 0.000050973 -0.000052661 -0.000264469 22 6 0.000035569 -0.001510393 -0.000049140 23 1 0.000099362 -0.000234921 0.000000810 24 1 -0.000098065 -0.000134939 0.000085580 25 6 -0.000319190 -0.001449232 0.000235344 26 1 -0.000013693 -0.000124045 0.000004837 27 1 -0.000054537 -0.000170266 0.000035721 28 6 -0.000459777 -0.000517969 0.001094926 29 1 -0.000066244 -0.000071993 0.000136446 30 1 -0.000064237 -0.000040753 0.000147080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232852 RMS 0.000642436 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 = 0.005171295 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.94362 # 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 -0.510683 0.739025 0.582022 2 6 0 0.818180 0.570191 0.696198 3 6 0 -0.842416 -0.713020 0.948869 4 1 0 -1.144901 -0.804269 2.012929 5 6 0 0.722112 -0.957031 0.834974 6 1 0 1.151094 -1.392313 1.748299 7 6 0 -1.456823 1.715896 0.020988 8 1 0 -1.639199 2.559060 0.715716 9 1 0 -1.017558 2.167146 -0.894782 10 6 0 -2.782348 1.005948 -0.322958 11 1 0 -3.352184 1.618001 -1.045710 12 1 0 -3.406277 0.936551 0.588489 13 6 0 -2.564132 -0.403325 -0.901458 14 1 0 -3.536523 -0.820202 -1.223839 15 1 0 -1.941114 -0.324530 -1.813878 16 6 0 -1.892647 -1.385335 0.079165 17 1 0 -2.667346 -1.836292 0.729975 18 1 0 -1.447886 -2.226321 -0.486730 19 6 0 2.078361 1.294847 0.478309 20 1 0 2.577243 1.519953 1.442086 21 1 0 1.897914 2.272368 -0.009242 22 6 0 2.982486 0.399200 -0.400279 23 1 0 3.606687 1.029576 -1.057891 24 1 0 3.679188 -0.168238 0.243981 25 6 0 2.157010 -0.583804 -1.252572 26 1 0 1.469992 -0.004447 -1.900993 27 1 0 2.830136 -1.138355 -1.930881 28 6 0 1.328067 -1.592761 -0.421284 29 1 0 0.528196 -2.013883 -1.060091 30 1 0 1.969987 -2.443404 -0.129274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344402 0.000000 3 C 1.533968 2.113777 0.000000 4 H 2.198063 2.734338 1.109975 0.000000 5 C 2.111960 1.536521 1.587533 2.212838 0.000000 6 H 2.943519 2.251482 2.252689 2.384831 1.098935 7 C 1.471128 2.635183 2.671721 3.227437 3.543285 8 H 2.145682 3.161439 3.375756 3.638553 4.237088 9 H 2.115987 2.907132 3.424190 4.159363 3.972278 10 C 2.459817 3.767276 2.887167 3.378533 4.180351 11 H 3.390611 4.639406 3.963703 4.482718 5.173747 12 H 2.902331 4.241681 3.069909 3.189561 4.548627 13 C 2.778908 3.865265 2.546356 3.266286 3.757817 14 H 3.853314 4.958143 3.462711 4.024522 4.732168 15 H 2.986238 3.835976 2.998472 3.938090 3.809101 16 C 2.583717 3.399029 1.520322 2.153184 2.755297 17 H 3.362342 4.235705 2.154071 2.242516 3.503220 18 H 3.288443 3.788780 2.172009 2.891769 2.840227 19 C 2.650064 1.469917 3.575457 4.141348 2.652843 20 H 3.299219 2.133705 4.113818 4.425181 3.153656 21 H 2.915831 2.135621 4.164124 4.776357 3.538959 22 C 3.644533 2.432225 4.205605 4.930237 2.911101 23 H 4.441449 3.326204 5.182494 5.947311 3.981246 24 H 4.300280 2.989171 4.608531 5.177407 3.117012 25 C 3.497455 2.630945 3.722848 4.649163 2.560484 26 H 3.262083 2.738699 3.737783 4.774533 2.992033 27 H 4.582609 3.724062 4.686311 5.609471 3.482327 28 C 3.134462 2.487391 2.713349 3.558467 1.532814 29 H 3.369615 3.137847 2.758032 3.702144 2.178488 30 H 4.097256 3.330138 3.473648 4.120476 2.167087 6 7 8 9 10 6 H 0.000000 7 C 4.409739 0.000000 8 H 4.946242 1.107625 0.000000 9 H 4.935451 1.111402 1.770237 0.000000 10 C 5.051111 1.542512 2.190386 2.188572 0.000000 11 H 6.094915 2.177114 2.631071 2.403085 1.105302 12 H 5.247704 2.174812 2.402350 3.069272 1.106725 13 C 4.669284 2.562837 3.499496 2.999875 1.538938 14 H 5.579845 3.508068 4.333719 3.921442 2.171449 15 H 4.836426 2.786504 3.847738 2.811786 2.168107 16 C 3.471371 3.132245 4.003459 3.786090 2.582926 17 H 3.976755 3.819171 4.514023 4.624840 3.033187 18 H 3.527835 3.974787 4.937849 4.433310 3.500739 19 C 3.113443 3.589421 3.933808 3.497284 4.934773 20 H 3.257140 4.281542 4.402924 4.336174 5.666109 21 H 4.132382 3.400711 3.622006 3.048808 4.858713 22 C 3.343637 4.649583 5.222108 4.401195 5.797192 23 H 4.446368 5.222466 5.744939 4.764905 6.431209 24 H 3.186313 5.475243 5.995492 5.367515 6.591781 25 C 3.266616 4.468821 5.306878 4.215877 5.271503 26 H 3.917295 3.901261 4.804769 3.451982 4.646879 27 H 4.052165 5.507681 6.375760 5.177315 6.219600 28 C 2.185999 4.347233 5.228294 4.456800 4.863998 29 H 2.943027 4.361225 5.363105 4.460682 4.541194 30 H 2.302316 5.391231 6.226144 5.546944 5.875391 11 12 13 14 15 11 H 0.000000 12 H 1.771414 0.000000 13 C 2.174303 2.173572 0.000000 14 H 2.451641 2.527385 1.106011 0.000000 15 H 2.520839 3.083568 1.107641 1.771770 0.000000 16 C 3.523581 2.818091 1.541707 2.172446 2.170546 17 H 3.943882 2.873098 2.173850 2.367551 3.046970 18 H 4.326387 3.872357 2.177457 2.623529 2.370950 19 C 5.649591 5.497433 5.132278 6.236799 4.902313 20 H 6.430929 6.072190 5.968662 7.068353 5.866768 21 H 5.391289 5.502375 5.278753 6.369642 4.973804 22 C 6.483063 6.487118 5.626740 6.683014 5.173382 23 H 6.983715 7.204227 6.336930 7.380696 5.760487 24 H 7.368456 7.179349 6.351876 7.392296 5.987236 25 C 5.936494 6.054019 4.737619 5.698511 4.144503 26 H 5.159189 5.555267 4.175204 5.117537 3.427197 27 H 6.826574 7.038842 5.540587 6.413695 4.841572 28 C 5.709961 5.461783 4.098115 4.990510 3.772966 29 H 5.314898 5.186805 3.490208 4.239532 3.085385 30 H 6.757245 6.390891 5.031543 5.844186 4.756493 16 17 18 19 20 16 C 0.000000 17 H 1.107733 0.000000 18 H 1.106936 1.766233 0.000000 19 C 4.807452 5.691142 5.075858 0.000000 20 H 5.502561 6.267152 5.827226 1.108342 0.000000 21 H 5.268298 6.186204 5.626773 1.107165 1.770302 22 C 5.213575 6.180251 5.150634 1.546461 2.194224 23 H 6.112886 7.125528 6.039519 2.183131 2.747747 24 H 5.705597 6.580052 5.572838 2.181324 2.345150 25 C 4.337707 5.364105 4.034805 2.555672 3.444353 26 H 4.139471 5.234044 3.930760 2.778373 3.837444 27 H 5.138674 6.147323 4.644428 3.505686 4.302030 28 C 3.265958 4.165097 2.848086 3.116166 3.836871 29 H 2.748356 3.667064 2.068519 3.964515 4.790353 30 H 4.010349 4.755181 3.443363 3.788854 4.306522 21 22 23 24 25 21 H 0.000000 22 C 2.199537 0.000000 23 H 2.358835 1.104289 0.000000 24 H 3.032097 1.105644 1.770560 0.000000 25 C 3.125815 1.540815 2.177718 2.174716 0.000000 26 H 2.990941 2.168574 2.519026 3.083551 1.108196 27 H 4.024272 2.174863 2.462736 2.528248 1.104866 28 C 3.928579 2.589489 3.531859 2.828358 1.547960 29 H 4.620862 3.504549 4.328944 3.877597 2.176054 30 H 4.717850 3.029686 3.950026 2.870029 2.180570 26 27 28 29 30 26 H 0.000000 27 H 1.771054 0.000000 28 C 2.175414 2.177516 0.000000 29 H 2.373169 2.612232 1.106893 0.000000 30 H 3.055731 2.385120 1.104953 1.769087 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): 1.7089324 0.7220588 0.6209363 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 420.5739127093 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000022 -0.000227 0.000026 Rot= 1.000000 -0.000073 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) = 0.161348080888E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=7.78D-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 -0.000325202 0.000785895 0.000337333 2 6 -0.000222077 0.000859045 -0.000645242 3 6 0.000025908 0.000506572 -0.000066000 4 1 -0.000090448 0.000000563 -0.000049124 5 6 0.000000180 0.000920590 0.000471495 6 1 0.000006859 0.000162082 0.000072054 7 6 -0.001586054 0.000637706 0.002173545 8 1 -0.000222302 -0.000101805 0.000310303 9 1 -0.000213086 0.000243147 0.000270980 10 6 -0.000687940 -0.000679757 0.001106906 11 1 -0.000130290 -0.000035422 0.000183522 12 1 -0.000032192 -0.000254471 0.000070346 13 6 0.001381256 0.000554211 -0.001087237 14 1 0.000191062 -0.000007312 -0.000203642 15 1 0.000153308 0.000232853 -0.000025192 16 6 0.001923479 0.000007578 -0.001993585 17 1 0.000200382 -0.000194817 -0.000313960 18 1 0.000334159 0.000169967 -0.000238364 19 6 0.000040200 0.000205132 -0.001612178 20 1 -0.000006244 0.000129451 -0.000164379 21 1 0.000036291 -0.000053515 -0.000263106 22 6 0.000016662 -0.001391313 -0.000059016 23 1 0.000090090 -0.000219768 -0.000001634 24 1 -0.000092937 -0.000117285 0.000083009 25 6 -0.000248593 -0.001425005 0.000246341 26 1 -0.000007929 -0.000127759 0.000001010 27 1 -0.000042802 -0.000166964 0.000041426 28 6 -0.000379889 -0.000525979 0.001075874 29 1 -0.000056546 -0.000074459 0.000132314 30 1 -0.000055305 -0.000039164 0.000146203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173545 RMS 0.000613702 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 = 0.005378740 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.11902 # 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 -0.511931 0.741933 0.583387 2 6 0 0.817296 0.573433 0.693704 3 6 0 -0.842275 -0.711107 0.948614 4 1 0 -1.149064 -0.804384 2.010943 5 6 0 0.722114 -0.953532 0.836777 6 1 0 1.151446 -1.384971 1.751799 7 6 0 -1.462911 1.718279 0.029436 8 1 0 -1.649550 2.555116 0.730673 9 1 0 -1.026810 2.178735 -0.883117 10 6 0 -2.784965 1.003426 -0.318703 11 1 0 -3.358219 1.616794 -1.037549 12 1 0 -3.408326 0.924977 0.592396 13 6 0 -2.558840 -0.401113 -0.905623 14 1 0 -3.528241 -0.820691 -1.233290 15 1 0 -1.933620 -0.313770 -1.815762 16 6 0 -1.885292 -1.385182 0.071444 17 1 0 -2.659197 -1.845643 0.716292 18 1 0 -1.432300 -2.219377 -0.498357 19 6 0 2.078373 1.295688 0.471983 20 1 0 2.576916 1.526223 1.434656 21 1 0 1.899217 2.270320 -0.021750 22 6 0 2.982505 0.393923 -0.400546 23 1 0 3.610949 1.019833 -1.058315 24 1 0 3.675187 -0.173594 0.248001 25 6 0 2.156163 -0.589365 -1.251584 26 1 0 1.469739 -0.010495 -1.901051 27 1 0 2.828439 -1.146137 -1.928860 28 6 0 1.326711 -1.594855 -0.417092 29 1 0 0.525850 -2.017430 -1.053991 30 1 0 1.967646 -2.445300 -0.122420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344398 0.000000 3 C 1.534224 2.114048 0.000000 4 H 2.198852 2.738626 1.109668 0.000000 5 C 2.112268 1.536604 1.587007 2.214096 0.000000 6 H 2.942062 2.250903 2.252581 2.386751 1.098968 7 C 1.471216 2.636526 2.670579 3.223150 3.544673 8 H 2.145578 3.164453 3.371558 3.629851 4.236350 9 H 2.116633 2.909310 3.426438 4.158068 3.978425 10 C 2.459437 3.766450 2.884399 3.372180 4.179046 11 H 3.390306 4.639048 3.961558 4.476134 5.173857 12 H 2.902187 4.241430 3.064030 3.179187 4.544123 13 C 2.777326 3.860813 2.545758 3.264423 3.755767 14 H 3.852303 4.953845 3.462243 4.023158 4.729519 15 H 2.981883 3.827805 2.998447 3.936992 3.807648 16 C 2.583181 3.395197 1.520423 2.154302 2.751476 17 H 3.365110 4.235380 2.154612 2.245183 3.499092 18 H 3.284297 3.779085 2.171804 2.894653 2.833099 19 C 2.651175 1.470077 3.575554 4.146691 2.651698 20 H 3.298598 2.133795 4.114943 4.432467 3.153876 21 H 2.918183 2.135849 4.164888 4.783059 3.537776 22 C 3.646960 2.432640 4.203602 4.931641 2.907915 23 H 4.446409 3.327663 5.182193 5.950280 3.978807 24 H 4.299142 2.987346 4.602960 5.174867 3.110562 25 C 3.501171 2.632263 3.721065 4.649177 2.559368 26 H 3.265822 2.738504 3.735887 4.774105 2.990645 27 H 4.586312 3.725514 4.684362 5.608866 3.481730 28 C 3.137219 2.488945 2.711211 3.556636 1.532651 29 H 3.372252 3.138782 2.754755 3.697383 2.178394 30 H 4.099380 3.331983 3.471339 4.117975 2.167205 6 7 8 9 10 6 H 0.000000 7 C 4.408123 0.000000 8 H 4.940907 1.107639 0.000000 9 H 4.938378 1.111287 1.770250 0.000000 10 C 5.048440 1.542738 2.190456 2.188841 0.000000 11 H 6.093286 2.177372 2.631845 2.403142 1.105251 12 H 5.241335 2.175060 2.402034 3.069310 1.106722 13 C 4.668628 2.562658 3.499080 3.000539 1.538940 14 H 5.579304 3.508053 4.333902 3.921267 2.171712 15 H 4.836589 2.784878 3.846497 2.811532 2.168175 16 C 3.470644 3.132353 4.002013 3.788097 2.582068 17 H 3.975612 3.821571 4.515116 4.628003 3.033847 18 H 3.526355 3.972988 4.934926 4.433492 3.499777 19 C 3.111760 3.593762 3.943411 3.501176 4.935854 20 H 3.256930 4.281558 4.406499 4.334131 5.665453 21 H 4.131075 3.407532 3.638818 3.051553 4.861560 22 C 3.339136 4.658383 5.235107 4.415092 5.800164 23 H 4.441731 5.235942 5.764584 4.783572 6.438557 24 H 3.177752 5.479690 6.002637 5.377886 6.590910 25 C 3.265387 4.479278 5.319827 4.234320 5.274656 26 H 3.915840 3.913550 4.820611 3.472992 4.651276 27 H 4.051740 5.518649 6.389427 5.197239 6.222823 28 C 2.186060 4.354106 5.234287 4.471714 4.864835 29 H 2.943439 4.368582 5.368945 4.477472 4.541775 30 H 2.302862 5.396959 6.230251 5.561216 5.875334 11 12 13 14 15 11 H 0.000000 12 H 1.771395 0.000000 13 C 2.174479 2.173523 0.000000 14 H 2.451236 2.528807 1.105962 0.000000 15 H 2.522335 3.083582 1.107646 1.771739 0.000000 16 C 3.522959 2.815646 1.541662 2.172617 2.170670 17 H 3.943737 2.872783 2.174247 2.367833 3.047031 18 H 4.326211 3.870579 2.177394 2.624770 2.370277 19 C 5.651400 5.500526 5.126468 6.230661 4.890830 20 H 6.430072 6.074045 5.963851 7.063915 5.856256 21 H 5.394402 5.509730 5.271817 6.362349 4.958492 22 C 6.488911 6.489273 5.620826 6.675221 5.164490 23 H 6.994719 7.211384 6.333142 7.374699 5.752779 24 H 7.370680 7.176462 6.343950 7.382569 5.978083 25 C 5.943177 6.054505 4.731425 5.689139 4.137702 26 H 5.167483 5.557688 4.168081 5.107066 3.417909 27 H 6.833956 7.038713 5.533972 6.402899 4.835580 28 C 5.713862 5.457948 4.094043 4.983580 3.771898 29 H 5.319196 5.181321 3.485657 4.230838 3.087353 30 H 6.760392 6.385201 5.028039 5.837650 4.757174 16 17 18 19 20 16 C 0.000000 17 H 1.107602 0.000000 18 H 1.107138 1.766444 0.000000 19 C 4.801888 5.689659 5.061824 0.000000 20 H 5.499630 6.269164 5.817205 1.108346 0.000000 21 H 5.262498 6.185870 5.611019 1.107148 1.770332 22 C 5.204175 6.171854 5.131219 1.546590 2.194213 23 H 6.104843 7.118632 6.020000 2.183277 2.746008 24 H 5.693684 6.568064 5.552360 2.181461 2.346002 25 C 4.326325 5.351492 4.012650 2.555418 3.445088 26 H 4.127557 5.221720 3.907498 2.776299 3.835920 27 H 5.126169 6.131907 4.620831 3.505589 4.303256 28 C 3.255701 4.151495 2.829977 3.116198 3.838374 29 H 2.734949 3.648005 2.045450 3.964300 4.791421 30 H 4.000820 4.740327 3.428119 3.789533 4.309141 21 22 23 24 25 21 H 0.000000 22 C 2.199514 0.000000 23 H 2.359706 1.104249 0.000000 24 H 3.033076 1.105666 1.770553 0.000000 25 C 3.123509 1.540767 2.177906 2.174639 0.000000 26 H 2.986358 2.168762 2.521222 3.083670 1.108186 27 H 4.021529 2.175147 2.462031 2.530128 1.104831 28 C 3.927294 2.587889 3.530653 2.824477 1.547701 29 H 4.619140 3.503822 4.329298 3.874691 2.176312 30 H 4.717190 3.027950 3.947593 2.865930 2.180606 26 27 28 29 30 26 H 0.000000 27 H 1.771023 0.000000 28 C 2.175497 2.177608 0.000000 29 H 2.374073 2.612750 1.107062 0.000000 30 H 3.056094 2.385795 1.104937 1.769088 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): 1.7091193 0.7226836 0.6210662 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 420.6261622488 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000025 -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) = 0.157905014363E-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 -0.000322431 0.000715223 0.000344556 2 6 -0.000224618 0.000789946 -0.000623299 3 6 0.000019258 0.000443629 -0.000072918 4 1 -0.000085574 -0.000006273 -0.000048471 5 6 0.000006463 0.000852399 0.000443448 6 1 0.000005524 0.000153964 0.000068960 7 6 -0.001497280 0.000590410 0.002113278 8 1 -0.000208337 -0.000102150 0.000299069 9 1 -0.000201626 0.000229802 0.000265646 10 6 -0.000644309 -0.000616171 0.001053882 11 1 -0.000120520 -0.000030621 0.000174099 12 1 -0.000030383 -0.000238674 0.000063792 13 6 0.001303543 0.000583077 -0.001033566 14 1 0.000181228 0.000000752 -0.000194230 15 1 0.000143665 0.000226014 -0.000021767 16 6 0.001805907 0.000040337 -0.001912065 17 1 0.000190188 -0.000179407 -0.000301648 18 1 0.000312508 0.000166065 -0.000227225 19 6 -0.000023219 0.000224944 -0.001603054 20 1 -0.000011585 0.000134129 -0.000166282 21 1 0.000022849 -0.000054332 -0.000260776 22 6 -0.000000032 -0.001277280 -0.000068658 23 1 0.000081292 -0.000205008 -0.000004004 24 1 -0.000087753 -0.000100613 0.000080195 25 6 -0.000182538 -0.001399096 0.000256506 26 1 -0.000002640 -0.000130970 -0.000002333 27 1 -0.000031892 -0.000163416 0.000046614 28 6 -0.000303822 -0.000532497 0.001056797 29 1 -0.000047144 -0.000076710 0.000128238 30 1 -0.000046719 -0.000037472 0.000145213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113278 RMS 0.000586290 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 = 0.005591544 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.29441 # 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 -0.513225 0.744694 0.584840 2 6 0 0.816363 0.576547 0.691183 3 6 0 -0.842156 -0.709357 0.948318 4 1 0 -1.153188 -0.804825 2.008899 5 6 0 0.722141 -0.950145 0.838549 6 1 0 1.151752 -1.377680 1.755317 7 6 0 -1.468924 1.720583 0.038026 8 1 0 -1.659716 2.550982 0.745788 9 1 0 -1.035940 2.190233 -0.871184 10 6 0 -2.787530 1.001044 -0.314465 11 1 0 -3.364060 1.615755 -1.029458 12 1 0 -3.410379 0.913625 0.596162 13 6 0 -2.553620 -0.398688 -0.909763 14 1 0 -3.520049 -0.820825 -1.242719 15 1 0 -1.926251 -0.302844 -1.817571 16 6 0 -1.878071 -1.384896 0.063697 17 1 0 -2.651144 -1.854697 0.702555 18 1 0 -1.417032 -2.212279 -0.509980 19 6 0 2.078136 1.296640 0.465410 20 1 0 2.576343 1.532998 1.426846 21 1 0 1.899945 2.268169 -0.034723 22 6 0 2.982462 0.388860 -0.400865 23 1 0 3.614980 1.010339 -1.058868 24 1 0 3.671254 -0.178406 0.252067 25 6 0 2.155541 -0.595074 -1.250511 26 1 0 1.469718 -0.016963 -1.901270 27 1 0 2.827179 -1.154103 -1.926507 28 6 0 1.325596 -1.597070 -0.412785 29 1 0 0.523845 -2.021250 -1.047807 30 1 0 1.965612 -2.447206 -0.115296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344390 0.000000 3 C 1.534462 2.114321 0.000000 4 H 2.199660 2.742936 1.109364 0.000000 5 C 2.112575 1.536679 1.586522 2.215332 0.000000 6 H 2.940516 2.250305 2.252459 2.388559 1.099006 7 C 1.471301 2.637796 2.669471 3.218962 3.546038 8 H 2.145466 3.167387 3.367378 3.621251 4.235533 9 H 2.117267 2.911357 3.428667 4.156801 3.984471 10 C 2.459051 3.765577 2.881766 3.366045 4.177843 11 H 3.389980 4.638587 3.959513 4.469762 5.174005 12 H 2.902097 4.241226 3.058407 3.169196 4.539836 13 C 2.775676 3.856280 2.545210 3.262629 3.753840 14 H 3.851209 4.949454 3.461818 4.021854 4.727005 15 H 2.977508 3.819568 2.998442 3.935922 3.806304 16 C 2.582547 3.391308 1.520535 2.155400 2.747818 17 H 3.367697 4.234935 2.155143 2.247807 3.495105 18 H 3.280120 3.769403 2.171610 2.897463 2.826230 19 C 2.652180 1.470231 3.575657 4.152104 2.650660 20 H 3.297852 2.133900 4.116222 4.440001 3.154387 21 H 2.920313 2.136042 4.165471 4.789709 3.536576 22 C 3.649391 2.433060 4.201675 4.933097 2.904846 23 H 4.451339 3.329131 5.181912 5.953272 3.976457 24 H 4.297989 2.985495 4.597558 5.172437 3.104321 25 C 3.505110 2.633680 3.719421 4.649241 2.558297 26 H 3.270004 2.738601 3.734209 4.773865 2.989366 27 H 4.590271 3.727040 4.682567 5.608274 3.481137 28 C 3.140124 2.490517 2.709203 3.554797 1.532484 29 H 3.375129 3.139778 2.751642 3.692639 2.178286 30 H 4.101591 3.333806 3.469143 4.115402 2.167310 6 7 8 9 10 6 H 0.000000 7 C 4.406389 0.000000 8 H 4.935371 1.107652 0.000000 9 H 4.941104 1.111174 1.770264 0.000000 10 C 5.045817 1.542955 2.190527 2.189103 0.000000 11 H 6.091648 2.177625 2.632667 2.403168 1.105201 12 H 5.235146 2.175303 2.401697 3.069331 1.106718 13 C 4.668068 2.562456 3.498639 3.001225 1.538943 14 H 5.578891 3.508016 4.334061 3.921136 2.171969 15 H 4.836827 2.783279 3.845279 2.811357 2.168237 16 C 3.470080 3.132421 4.000508 3.790084 2.581247 17 H 3.974653 3.823855 4.516061 4.631090 3.034500 18 H 3.525163 3.971197 4.931989 4.433713 3.498849 19 C 3.110312 3.597779 3.952660 3.504634 4.936627 20 H 3.257208 4.281144 4.409573 4.331454 5.664475 21 H 4.129922 3.413858 3.655184 3.053713 4.863773 22 C 3.334859 4.667006 5.247800 4.428736 5.803020 23 H 4.437316 5.249162 5.783839 4.801920 6.445647 24 H 3.169529 5.483922 6.009373 5.387933 6.589989 25 C 3.264210 4.489915 5.332829 4.252926 5.278042 26 H 3.914496 3.926264 4.836798 3.494441 4.656013 27 H 4.051280 5.529892 6.403206 5.217469 6.226419 28 C 2.186097 4.361123 5.240298 4.486719 4.865971 29 H 2.943799 4.376240 5.374963 4.494520 4.542825 30 H 2.303356 5.402778 6.234289 5.575529 5.875582 11 12 13 14 15 11 H 0.000000 12 H 1.771376 0.000000 13 C 2.174655 2.173479 0.000000 14 H 2.450865 2.530184 1.105913 0.000000 15 H 2.523775 3.083591 1.107652 1.771709 0.000000 16 C 3.522366 2.813305 1.541622 2.172784 2.170790 17 H 3.943622 2.872518 2.174636 2.368117 3.047089 18 H 4.326040 3.868883 2.177332 2.625973 2.369608 19 C 5.652783 5.503416 5.120391 6.224230 4.879083 20 H 6.428738 6.075731 5.958833 7.059254 5.845503 21 H 5.396748 5.516553 5.264226 6.354328 4.942512 22 C 6.494516 6.491368 5.614928 6.667436 5.155673 23 H 7.005312 7.218321 6.329236 7.368555 5.745026 24 H 7.372717 7.173594 6.336200 7.373054 5.969166 25 C 5.950010 6.055232 4.725555 5.680083 4.131341 26 H 5.176025 5.560441 4.161256 5.096829 3.409008 27 H 6.841655 7.038926 5.527877 6.392647 4.830280 28 C 5.717990 5.454450 4.090407 4.977110 3.771333 29 H 5.323903 5.176315 3.481746 4.222806 3.090052 30 H 6.763782 6.379862 5.025044 5.831696 4.758427 16 17 18 19 20 16 C 0.000000 17 H 1.107472 0.000000 18 H 1.107350 1.766675 0.000000 19 C 4.796205 5.687992 5.047781 0.000000 20 H 5.496734 6.271180 5.807361 1.108348 0.000000 21 H 5.256233 6.184983 5.594875 1.107137 1.770360 22 C 5.194883 6.163489 5.112081 1.546707 2.194200 23 H 6.096796 7.111635 6.000641 2.183411 2.744214 24 H 5.682086 6.556341 5.532450 2.181582 2.346878 25 C 4.315204 5.339039 3.990866 2.555182 3.445868 26 H 4.115827 5.209480 3.884383 2.774328 3.834495 27 H 5.114054 6.116766 4.597783 3.505492 4.304463 28 C 3.245849 4.138214 2.812461 3.116264 3.840044 29 H 2.722055 3.629334 2.023055 3.964094 4.792634 30 H 3.991796 4.725927 3.413685 3.790286 4.311986 21 22 23 24 25 21 H 0.000000 22 C 2.199478 0.000000 23 H 2.360583 1.104212 0.000000 24 H 3.034059 1.105688 1.770546 0.000000 25 C 3.121159 1.540721 2.178082 2.174566 0.000000 26 H 2.981765 2.168939 2.523319 3.083777 1.108175 27 H 4.018775 2.175415 2.461349 2.531922 1.104799 28 C 3.925925 2.586361 3.529488 2.820770 1.547446 29 H 4.617262 3.503136 4.329639 3.871941 2.176580 30 H 4.716521 3.026351 3.945296 2.862101 2.180637 26 27 28 29 30 26 H 0.000000 27 H 1.770995 0.000000 28 C 2.175568 2.177688 0.000000 29 H 2.374919 2.613313 1.107243 0.000000 30 H 3.056419 2.386399 1.104921 1.769098 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): 1.7092743 0.7232929 0.6211778 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 420.6759572291 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000027 -0.000205 0.000022 Rot= 1.000000 -0.000066 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) = 0.154614736089E-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=8.06D-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 -0.000318846 0.000648697 0.000349304 2 6 -0.000226457 0.000724483 -0.000602021 3 6 0.000013171 0.000384970 -0.000079959 4 1 -0.000080876 -0.000012405 -0.000047829 5 6 0.000011889 0.000787546 0.000416403 6 1 0.000004180 0.000146175 0.000065953 7 6 -0.001411896 0.000545946 0.002052067 8 1 -0.000194997 -0.000102206 0.000287889 9 1 -0.000190554 0.000216991 0.000260100 10 6 -0.000603173 -0.000555247 0.001002237 11 1 -0.000111233 -0.000025984 0.000164893 12 1 -0.000028812 -0.000223362 0.000057606 13 6 0.001226859 0.000607573 -0.000980632 14 1 0.000171424 0.000008113 -0.000184799 15 1 0.000134170 0.000218987 -0.000018632 16 6 0.001692756 0.000069632 -0.001832641 17 1 0.000180226 -0.000164907 -0.000289537 18 1 0.000291682 0.000161876 -0.000216460 19 6 -0.000080628 0.000241250 -0.001589401 20 1 -0.000016506 0.000137616 -0.000167684 21 1 0.000010649 -0.000055111 -0.000257526 22 6 -0.000014531 -0.001168544 -0.000077957 23 1 0.000072989 -0.000190695 -0.000006284 24 1 -0.000082555 -0.000084960 0.000077163 25 6 -0.000121034 -0.001371403 0.000265778 26 1 0.000002194 -0.000133651 -0.000005192 27 1 -0.000021817 -0.000159611 0.000051281 28 6 -0.000231719 -0.000537377 0.001037571 29 1 -0.000038054 -0.000078717 0.000124217 30 1 -0.000038502 -0.000035672 0.000144095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052067 RMS 0.000560136 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 = 0.005809360 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.46981 # 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 -0.514563 0.747305 0.586375 2 6 0 0.815381 0.579531 0.688635 3 6 0 -0.842057 -0.707771 0.947977 4 1 0 -1.157271 -0.805586 2.006795 5 6 0 0.722191 -0.946872 0.840289 6 1 0 1.152006 -1.370446 1.758853 7 6 0 -1.474855 1.722808 0.046748 8 1 0 -1.669690 2.546662 0.761049 9 1 0 -1.044939 2.201634 -0.858990 10 6 0 -2.790044 0.998809 -0.310250 11 1 0 -3.369702 1.614893 -1.021446 12 1 0 -3.412442 0.902512 0.599783 13 6 0 -2.548487 -0.396055 -0.913871 14 1 0 -3.511966 -0.820605 -1.252106 15 1 0 -1.919025 -0.291766 -1.819303 16 6 0 -1.870994 -1.384481 0.055930 17 1 0 -2.643200 -1.863448 0.688779 18 1 0 -1.402102 -2.205043 -0.521591 19 6 0 2.077652 1.297699 0.458598 20 1 0 2.575525 1.540253 1.418664 21 1 0 1.900107 2.265916 -0.048133 22 6 0 2.982360 0.384019 -0.401240 23 1 0 3.618776 1.001115 -1.059553 24 1 0 3.667405 -0.182663 0.256164 25 6 0 2.155146 -0.600924 -1.249350 26 1 0 1.469928 -0.023847 -1.901643 27 1 0 2.826360 -1.162241 -1.923822 28 6 0 1.324733 -1.599405 -0.408361 29 1 0 0.522197 -2.025348 -1.041543 30 1 0 1.963901 -2.449114 -0.107898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344379 0.000000 3 C 1.534683 2.114593 0.000000 4 H 2.200485 2.747262 1.109064 0.000000 5 C 2.112881 1.536746 1.586076 2.216545 0.000000 6 H 2.938881 2.249686 2.252320 2.390251 1.099051 7 C 1.471382 2.638992 2.668400 3.214875 3.547381 8 H 2.145347 3.170241 3.363220 3.612758 4.234637 9 H 2.117888 2.913272 3.430878 4.155564 3.990412 10 C 2.458659 3.764658 2.879271 3.360132 4.176746 11 H 3.389633 4.638024 3.957572 4.463609 5.174194 12 H 2.902064 4.241073 3.053052 3.159601 4.535775 13 C 2.773960 3.851675 2.544709 3.260902 3.752041 14 H 3.850036 4.944976 3.461432 4.020603 4.724632 15 H 2.973124 3.811284 2.998459 3.934883 3.805078 16 C 2.581818 3.387369 1.520656 2.156477 2.744327 17 H 3.370105 4.234374 2.155664 2.250382 3.491263 18 H 3.275922 3.759750 2.171429 2.900199 2.819633 19 C 2.653081 1.470378 3.575766 4.157577 2.649728 20 H 3.296986 2.134019 4.117648 4.447766 3.155179 21 H 2.922227 2.136201 4.165875 4.796291 3.535363 22 C 3.651825 2.433486 4.199828 4.934606 2.901901 23 H 4.456230 3.330604 5.181650 5.956281 3.974199 24 H 4.296828 2.983624 4.592340 5.170129 3.098306 25 C 3.509267 2.635191 3.717915 4.649352 2.557271 26 H 3.274616 2.738985 3.732742 4.773801 2.988190 27 H 4.594477 3.728638 4.680925 5.607697 3.480549 28 C 3.143176 2.492108 2.707332 3.552952 1.532314 29 H 3.378253 3.140838 2.748707 3.687926 2.178164 30 H 4.103887 3.335604 3.467067 4.112764 2.167403 6 7 8 9 10 6 H 0.000000 7 C 4.404534 0.000000 8 H 4.929636 1.107665 0.000000 9 H 4.943624 1.111064 1.770278 0.000000 10 C 5.043244 1.543160 2.190599 2.189359 0.000000 11 H 6.090004 2.177872 2.633538 2.403160 1.105152 12 H 5.229146 2.175541 2.401337 3.069333 1.106713 13 C 4.667605 2.562236 3.498174 3.001942 1.538946 14 H 5.578605 3.507961 4.334196 3.921057 2.172218 15 H 4.837146 2.781715 3.844094 2.811275 2.168294 16 C 3.469679 3.132451 3.998949 3.792052 2.580467 17 H 3.973876 3.826024 4.516858 4.634103 3.035150 18 H 3.524264 3.969422 4.929043 4.433982 3.497958 19 C 3.109096 3.601478 3.961560 3.507665 4.937097 20 H 3.257960 4.280311 4.412161 4.328151 5.663182 21 H 4.128920 3.419698 3.671109 3.055310 4.865365 22 C 3.330817 4.675448 5.260181 4.442116 5.805764 23 H 4.433132 5.262111 5.802687 4.819928 6.452475 24 H 3.161666 5.487942 6.015705 5.397650 6.589032 25 C 3.263087 4.500723 5.345874 4.271681 5.281662 26 H 3.913263 3.939388 4.853313 3.516311 4.661085 27 H 4.050791 5.541399 6.417083 5.237984 6.230389 28 C 2.186109 4.368285 5.246328 4.501812 4.867415 29 H 2.944108 4.384206 5.381169 4.511831 4.544365 30 H 2.303792 5.408687 6.238255 5.589876 5.876148 11 12 13 14 15 11 H 0.000000 12 H 1.771355 0.000000 13 C 2.174828 2.173441 0.000000 14 H 2.450528 2.531507 1.105865 0.000000 15 H 2.525151 3.083598 1.107658 1.771679 0.000000 16 C 3.521804 2.811080 1.541588 2.172948 2.170906 17 H 3.943542 2.872314 2.175017 2.368399 3.047144 18 H 4.325877 3.867279 2.177273 2.627137 2.368944 19 C 5.653742 5.506109 5.114062 6.217519 4.867099 20 H 6.426930 6.077255 5.953613 7.054375 5.834527 21 H 5.398338 5.522847 5.256004 6.345604 4.925906 22 C 6.499876 6.493410 5.609062 6.659682 5.146956 23 H 7.015482 7.225036 6.325222 7.362284 5.737246 24 H 7.374575 7.170768 6.328651 7.363777 5.960509 25 C 5.956990 6.056208 4.720030 5.671369 4.125445 26 H 5.184808 5.563526 4.154744 5.086845 3.400524 27 H 6.849667 7.039492 5.522320 6.382969 4.825694 28 C 5.722351 5.451309 4.087227 4.971126 3.771292 29 H 5.329037 5.171818 3.478505 4.215474 3.093507 30 H 6.767425 6.374895 5.022578 5.826352 4.760270 16 17 18 19 20 16 C 0.000000 17 H 1.107343 0.000000 18 H 1.107571 1.766920 0.000000 19 C 4.790411 5.686147 5.033751 0.000000 20 H 5.493873 6.273197 5.797702 1.108349 0.000000 21 H 5.249517 6.183552 5.578370 1.107133 1.770387 22 C 5.185715 6.155174 5.093253 1.546812 2.194184 23 H 6.088756 7.104556 5.981476 2.183531 2.742372 24 H 5.670831 6.544916 5.513150 2.181688 2.347775 25 C 4.304361 5.326765 3.969489 2.554967 3.446688 26 H 4.104288 5.197330 3.861440 2.772462 3.833170 27 H 5.102347 6.101922 4.575323 3.505395 4.305649 28 C 3.236422 4.125278 2.795576 3.116363 3.841869 29 H 2.709709 3.611089 2.001391 3.963900 4.793984 30 H 3.983304 4.712014 3.400102 3.791103 4.315035 21 22 23 24 25 21 H 0.000000 22 C 2.199431 0.000000 23 H 2.361465 1.104178 0.000000 24 H 3.035042 1.105710 1.770538 0.000000 25 C 3.118772 1.540677 2.178248 2.174498 0.000000 26 H 2.977174 2.169104 2.525313 3.083870 1.108164 27 H 4.016021 2.175664 2.460690 2.533628 1.104771 28 C 3.924478 2.584908 3.528369 2.817244 1.547195 29 H 4.615241 3.502490 4.329965 3.869349 2.176853 30 H 4.715840 3.024888 3.943137 2.858542 2.180663 26 27 28 29 30 26 H 0.000000 27 H 1.770972 0.000000 28 C 2.175628 2.177755 0.000000 29 H 2.375705 2.613912 1.107434 0.000000 30 H 3.056706 2.386935 1.104907 1.769119 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): 1.7093984 0.7238835 0.6212699 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 420.7230499030 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.151470534695E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=7.61D-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 -0.000314444 0.000586293 0.000351633 2 6 -0.000227541 0.000662688 -0.000581373 3 6 0.000007641 0.000330574 -0.000087103 4 1 -0.000076342 -0.000017851 -0.000047196 5 6 0.000016504 0.000726058 0.000390291 6 1 0.000002838 0.000138706 0.000063019 7 6 -0.001329981 0.000504131 0.001989929 8 1 -0.000182271 -0.000101992 0.000276760 9 1 -0.000179895 0.000204687 0.000254332 10 6 -0.000564540 -0.000497231 0.000952132 11 1 -0.000102452 -0.000021540 0.000155953 12 1 -0.000027441 -0.000208590 0.000051802 13 6 0.001151527 0.000627782 -0.000928687 14 1 0.000161709 0.000014774 -0.000175424 15 1 0.000124889 0.000211803 -0.000015767 16 6 0.001583859 0.000095688 -0.001755109 17 1 0.000170471 -0.000151235 -0.000277591 18 1 0.000271639 0.000157391 -0.000206023 19 6 -0.000132073 0.000254144 -0.001571350 20 1 -0.000021007 0.000139960 -0.000168574 21 1 -0.000000320 -0.000055844 -0.000253407 22 6 -0.000026876 -0.001065295 -0.000086799 23 1 0.000065200 -0.000176877 -0.000008448 24 1 -0.000077383 -0.000070345 0.000073945 25 6 -0.000064051 -0.001341840 0.000274100 26 1 0.000006595 -0.000135785 -0.000007583 27 1 -0.000012572 -0.000155545 0.000055425 28 6 -0.000163709 -0.000540491 0.001018047 29 1 -0.000029289 -0.000080455 0.000120243 30 1 -0.000030684 -0.000033764 0.000142823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989929 RMS 0.000535166 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 = 0.006032536 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.64520 # 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 -0.515943 0.749765 0.587986 2 6 0 0.814350 0.582381 0.686061 3 6 0 -0.841980 -0.706347 0.947588 4 1 0 -1.161308 -0.806659 2.004628 5 6 0 0.722262 -0.943717 0.841995 6 1 0 1.152203 -1.363270 1.762404 7 6 0 -1.480700 1.724953 0.055592 8 1 0 -1.679465 2.542159 0.776438 9 1 0 -1.053799 2.212930 -0.846548 10 6 0 -2.792507 0.996725 -0.306061 11 1 0 -3.375141 1.614213 -1.013523 12 1 0 -3.414521 0.891655 0.603258 13 6 0 -2.543452 -0.393218 -0.917939 14 1 0 -3.504014 -0.820031 -1.261430 15 1 0 -1.911961 -0.280554 -1.820960 16 6 0 -1.864073 -1.383937 0.048150 17 1 0 -2.635378 -1.871890 0.674979 18 1 0 -1.387534 -2.197683 -0.533179 19 6 0 2.076926 1.298855 0.451559 20 1 0 2.574463 1.547959 1.410120 21 1 0 1.899711 2.263558 -0.061949 22 6 0 2.982204 0.379406 -0.401672 23 1 0 3.622332 0.992176 -1.060374 24 1 0 3.663654 -0.186360 0.260280 25 6 0 2.154981 -0.606908 -1.248100 26 1 0 1.470365 -0.031141 -1.902161 27 1 0 2.825981 -1.170540 -1.920810 28 6 0 1.324127 -1.601859 -0.403821 29 1 0 0.520923 -2.029729 -1.035202 30 1 0 1.962526 -2.451015 -0.100224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344365 0.000000 3 C 1.534887 2.114863 0.000000 4 H 2.201324 2.751596 1.108768 0.000000 5 C 2.113186 1.536806 1.585670 2.217733 0.000000 6 H 2.937156 2.249048 2.252163 2.391824 1.099102 7 C 1.471459 2.640117 2.667366 3.210890 3.548701 8 H 2.145221 3.173013 3.359088 3.604376 4.233666 9 H 2.118496 2.915058 3.433070 4.154357 3.996247 10 C 2.458262 3.763696 2.876917 3.354444 4.175758 11 H 3.389265 4.637360 3.955738 4.457681 5.174425 12 H 2.902089 4.240974 3.047973 3.150409 4.531949 13 C 2.772185 3.847004 2.544258 3.259241 3.750374 14 H 3.848787 4.940419 3.461085 4.019400 4.722404 15 H 2.968744 3.802970 2.998503 3.933878 3.803978 16 C 2.581000 3.383384 1.520786 2.157530 2.741006 17 H 3.372336 4.233697 2.156173 2.252901 3.487570 18 H 3.271717 3.750146 2.171263 2.902859 2.813321 19 C 2.653881 1.470519 3.575877 4.163097 2.648903 20 H 3.296002 2.134151 4.119213 4.455744 3.156242 21 H 2.923931 2.136325 4.166098 4.802793 3.534136 22 C 3.654261 2.433917 4.198064 4.936165 2.899086 23 H 4.461073 3.332076 5.181407 5.959300 3.972039 24 H 4.295667 2.981742 4.587322 5.167958 3.092534 25 C 3.513632 2.636793 3.716545 4.649506 2.556290 26 H 3.279644 2.739646 3.731476 4.773901 2.987113 27 H 4.598922 3.730304 4.679436 5.607134 3.479968 28 C 3.146375 2.493716 2.705599 3.551106 1.532139 29 H 3.381629 3.141968 2.745961 3.683255 2.178033 30 H 4.106268 3.337371 3.465116 4.110067 2.167482 6 7 8 9 10 6 H 0.000000 7 C 4.402557 0.000000 8 H 4.923703 1.107678 0.000000 9 H 4.945936 1.110956 1.770292 0.000000 10 C 5.040720 1.543356 2.190670 2.189608 0.000000 11 H 6.088351 2.178114 2.634457 2.403117 1.105105 12 H 5.223339 2.175773 2.400953 3.069318 1.106708 13 C 4.667237 2.562002 3.497689 3.002693 1.538950 14 H 5.578443 3.507889 4.334306 3.921037 2.172458 15 H 4.837548 2.780196 3.842947 2.811295 2.168345 16 C 3.469440 3.132448 3.997339 3.794006 2.579731 17 H 3.973280 3.828081 4.517510 4.637045 3.035800 18 H 3.523664 3.967671 4.926097 4.434308 3.497110 19 C 3.108108 3.604865 3.970117 3.510278 4.937271 20 H 3.259169 4.279068 4.414282 4.324237 5.661581 21 H 4.128064 3.425068 3.686599 3.056368 4.866351 22 C 3.327017 4.683706 5.272248 4.455227 5.808400 23 H 4.429191 5.274778 5.821115 4.837578 6.459038 24 H 3.154184 5.491757 6.021641 5.407035 6.588053 25 C 3.262020 4.511692 5.358951 4.290571 5.285519 26 H 3.912139 3.952904 4.870133 3.538584 4.666489 27 H 4.050277 5.553157 6.431044 5.258764 6.234730 28 C 2.186095 4.375591 5.252377 4.516984 4.869175 29 H 2.944364 4.392490 5.387570 4.529403 4.546415 30 H 2.304169 5.414684 6.242149 5.604248 5.877042 11 12 13 14 15 11 H 0.000000 12 H 1.771334 0.000000 13 C 2.175000 2.173408 0.000000 14 H 2.450226 2.532773 1.105818 0.000000 15 H 2.526458 3.083600 1.107665 1.771649 0.000000 16 C 3.521276 2.808978 1.541560 2.173107 2.171018 17 H 3.943501 2.872174 2.175387 2.368674 3.047195 18 H 4.325722 3.865770 2.177219 2.628262 2.368289 19 C 5.654287 5.508613 5.107497 6.210547 4.854904 20 H 6.424658 6.078625 5.948200 7.049286 5.823344 21 H 5.399186 5.528624 5.247178 6.336207 4.908714 22 C 6.504994 6.495411 5.603244 6.651981 5.138363 23 H 7.025223 7.231533 6.321115 7.355903 5.729461 24 H 7.376264 7.168006 6.321325 7.354767 5.952135 25 C 5.964114 6.057439 4.714863 5.663022 4.120035 26 H 5.193823 5.566937 4.148556 5.077137 3.392481 27 H 6.857983 7.040414 5.517317 6.373889 4.821840 28 C 5.726951 5.448541 4.084519 4.965651 3.771789 29 H 5.334613 5.167858 3.475962 4.208879 3.097734 30 H 6.771328 6.370319 5.020660 5.821646 4.762719 16 17 18 19 20 16 C 0.000000 17 H 1.107215 0.000000 18 H 1.107798 1.767174 0.000000 19 C 4.784515 5.684132 5.019758 0.000000 20 H 5.491045 6.275209 5.788235 1.108348 0.000000 21 H 5.242367 6.181588 5.561539 1.107135 1.770412 22 C 5.176689 6.146929 5.074770 1.546906 2.194165 23 H 6.080738 7.097412 5.962540 2.183638 2.740487 24 H 5.659943 6.533819 5.494497 2.181779 2.348688 25 C 4.293812 5.314692 3.948554 2.554773 3.447543 26 H 4.092950 5.185281 3.838698 2.770705 3.831944 27 H 5.091065 6.087401 4.553487 3.505301 4.306809 28 C 3.227442 4.112713 2.779360 3.116492 3.843836 29 H 2.697944 3.593309 1.980516 3.963720 4.795464 30 H 3.975365 4.698622 3.387407 3.791976 4.318264 21 22 23 24 25 21 H 0.000000 22 C 2.199371 0.000000 23 H 2.362348 1.104147 0.000000 24 H 3.036021 1.105733 1.770531 0.000000 25 C 3.116360 1.540635 2.178401 2.174434 0.000000 26 H 2.972603 2.169257 2.527201 3.083952 1.108153 27 H 4.013275 2.175895 2.460054 2.535244 1.104745 28 C 3.922961 2.583531 3.527297 2.813904 1.546949 29 H 4.613089 3.501884 4.330274 3.866916 2.177128 30 H 4.715147 3.023557 3.941117 2.855251 2.180685 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 2.376428 2.614536 1.107633 0.000000 30 H 3.056958 2.387406 1.104894 1.769149 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): 1.7094934 0.7244526 0.6213414 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 420.7672068185 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.148466163035E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000309250 0.000527974 0.000351612 2 6 -0.000227850 0.000604553 -0.000561330 3 6 0.000002663 0.000280389 -0.000094296 4 1 -0.000071967 -0.000022628 -0.000046565 5 6 0.000020349 0.000667929 0.000365030 6 1 0.000001505 0.000131550 0.000060142 7 6 -0.001251535 0.000464779 0.001926888 8 1 -0.000170159 -0.000101511 0.000265686 9 1 -0.000169667 0.000192863 0.000248339 10 6 -0.000528377 -0.000442324 0.000903679 11 1 -0.000094194 -0.000017314 0.000147319 12 1 -0.000026233 -0.000194398 0.000046390 13 6 0.001077864 0.000643809 -0.000877925 14 1 0.000152139 0.000020747 -0.000166178 15 1 0.000115886 0.000204492 -0.000013148 16 6 0.001479054 0.000118707 -0.001679244 17 1 0.000160899 -0.000138322 -0.000265775 18 1 0.000252341 0.000152609 -0.000195869 19 6 -0.000177663 0.000263754 -0.001549060 20 1 -0.000025095 0.000141219 -0.000168940 21 1 -0.000010079 -0.000056520 -0.000248475 22 6 -0.000037131 -0.000967658 -0.000095051 23 1 0.000057936 -0.000163593 -0.000010474 24 1 -0.000072274 -0.000056783 0.000070575 25 6 -0.000011513 -0.001310358 0.000281411 26 1 0.000010588 -0.000137357 -0.000009518 27 1 -0.000004146 -0.000151216 0.000059051 28 6 -0.000099937 -0.000541744 0.000998043 29 1 -0.000020876 -0.000081898 0.000116311 30 1 -0.000023277 -0.000031751 0.000141373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926888 RMS 0.000511288 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 = 0.006261417 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.82060 # 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 -0.517363 0.752075 0.589666 2 6 0 0.813273 0.585097 0.683460 3 6 0 -0.841924 -0.705087 0.947147 4 1 0 -1.165296 -0.808036 2.002398 5 6 0 0.722353 -0.940682 0.843663 6 1 0 1.152339 -1.356156 1.765967 7 6 0 -1.486456 1.727019 0.064549 8 1 0 -1.689035 2.537480 0.791939 9 1 0 -1.062514 2.224114 -0.833870 10 6 0 -2.794921 0.994796 -0.301901 11 1 0 -3.380378 1.613721 -1.005696 12 1 0 -3.416619 0.881066 0.606585 13 6 0 -2.538525 -0.390182 -0.921962 14 1 0 -3.496207 -0.819109 -1.270675 15 1 0 -1.905073 -0.269223 -1.822542 16 6 0 -1.857315 -1.383270 0.040363 17 1 0 -2.627695 -1.880015 0.661174 18 1 0 -1.373350 -2.190220 -0.544733 19 6 0 2.075964 1.300102 0.444305 20 1 0 2.573160 1.556086 1.401227 21 1 0 1.898774 2.261094 -0.076139 22 6 0 2.981999 0.375026 -0.402162 23 1 0 3.625648 0.983537 -1.061333 24 1 0 3.660015 -0.189496 0.264400 25 6 0 2.155046 -0.613019 -1.246759 26 1 0 1.471025 -0.038837 -1.902815 27 1 0 2.826040 -1.178985 -1.917476 28 6 0 1.323784 -1.604428 -0.399165 29 1 0 0.520038 -2.034394 -1.028791 30 1 0 1.961498 -2.452900 -0.092273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344348 0.000000 3 C 1.535074 2.115131 0.000000 4 H 2.202175 2.755930 1.108477 0.000000 5 C 2.113489 1.536858 1.585300 2.218892 0.000000 6 H 2.935341 2.248389 2.251986 2.393275 1.099160 7 C 1.471531 2.641172 2.666372 3.207009 3.549998 8 H 2.145088 3.175707 3.354985 3.596108 4.232621 9 H 2.119090 2.916718 3.435244 4.153181 4.001975 10 C 2.457860 3.762693 2.874704 3.348982 4.174879 11 H 3.388874 4.636596 3.954012 4.451979 5.174698 12 H 2.902173 4.240930 3.043176 3.141626 4.528362 13 C 2.770355 3.842278 2.543854 3.257643 3.748841 14 H 3.847467 4.935793 3.460774 4.018242 4.720324 15 H 2.964377 3.794642 2.998573 3.932906 3.803009 16 C 2.580097 3.379361 1.520924 2.158556 2.737858 17 H 3.374391 4.232911 2.156668 2.255356 3.484031 18 H 3.267518 3.740610 2.171116 2.905442 2.807305 19 C 2.654583 1.470652 3.575989 4.168653 2.648181 20 H 3.294904 2.134294 4.120908 4.463914 3.157564 21 H 2.925432 2.136415 4.166145 4.809200 3.532898 22 C 3.656695 2.434353 4.196386 4.937772 2.896405 23 H 4.465861 3.333543 5.181181 5.962325 3.969981 24 H 4.294513 2.979857 4.582514 5.165932 3.087018 25 C 3.518197 2.638481 3.715310 4.649701 2.555354 26 H 3.285070 2.740574 3.730402 4.774153 2.986130 27 H 4.603596 3.732035 4.678099 5.606583 3.479393 28 C 3.149717 2.495339 2.704009 3.549262 1.531960 29 H 3.385264 3.143170 2.743415 3.678641 2.177894 30 H 4.108730 3.339103 3.463296 4.107318 2.167547 6 7 8 9 10 6 H 0.000000 7 C 4.400458 0.000000 8 H 4.917575 1.107692 0.000000 9 H 4.948036 1.110850 1.770305 0.000000 10 C 5.038246 1.543540 2.190741 2.189851 0.000000 11 H 6.086691 2.178348 2.635424 2.403039 1.105058 12 H 5.217730 2.175998 2.400543 3.069283 1.106702 13 C 4.666964 2.561756 3.497184 3.003484 1.538954 14 H 5.578405 3.507804 4.334390 3.921080 2.172689 15 H 4.838036 2.778728 3.841843 2.811424 2.168391 16 C 3.469361 3.132413 3.995680 3.795946 2.579040 17 H 3.972865 3.830023 4.518013 4.639916 3.036448 18 H 3.523366 3.965953 4.923160 4.434700 3.496307 19 C 3.107344 3.607951 3.978338 3.512488 4.937161 20 H 3.260816 4.277430 4.415956 4.319727 5.659681 21 H 4.127350 3.429987 3.701665 3.056919 4.866750 22 C 3.323467 4.691779 5.283999 4.468062 5.810935 23 H 4.425500 5.287153 5.839111 4.854857 6.465336 24 H 3.147100 5.495374 6.027192 5.416087 6.587067 25 C 3.261011 4.522814 5.372047 4.309582 5.289613 26 H 3.911119 3.966795 4.887237 3.561237 4.672217 27 H 4.049744 5.565151 6.445071 5.279786 6.239440 28 C 2.186054 4.383038 5.258442 4.532231 4.871259 29 H 2.944568 4.401094 5.394172 4.547236 4.548990 30 H 2.304483 5.420766 6.245968 5.618637 5.878272 11 12 13 14 15 11 H 0.000000 12 H 1.771312 0.000000 13 C 2.175168 2.173379 0.000000 14 H 2.449957 2.533976 1.105773 0.000000 15 H 2.527694 3.083600 1.107672 1.771621 0.000000 16 C 3.520782 2.807001 1.541538 2.173261 2.171127 17 H 3.943498 2.872099 2.175746 2.368939 3.047241 18 H 4.325577 3.864361 2.177171 2.629346 2.367647 19 C 5.654425 5.510934 5.100712 6.203330 4.842523 20 H 6.421931 6.079848 5.942599 7.043992 5.811970 21 H 5.399316 5.533895 5.237777 6.326167 4.890979 22 C 6.509873 6.497380 5.597492 6.644353 5.129913 23 H 7.034531 7.237815 6.316926 7.349434 5.721688 24 H 7.377796 7.165329 6.314241 7.346046 5.944063 25 C 5.971381 6.058929 4.710070 5.655060 4.115129 26 H 5.203064 5.570670 4.142705 5.067723 3.384901 27 H 6.866598 7.041696 5.512878 6.365428 4.818725 28 C 5.731797 5.446158 4.082296 4.960703 3.772836 29 H 5.340647 5.164458 3.474140 4.203052 3.102746 30 H 6.775499 6.366151 5.019303 5.817599 4.765779 16 17 18 19 20 16 C 0.000000 17 H 1.107090 0.000000 18 H 1.108029 1.767434 0.000000 19 C 4.778529 5.681953 5.005828 0.000000 20 H 5.488248 6.277209 5.778971 1.108346 0.000000 21 H 5.234803 6.179105 5.544418 1.107142 1.770435 22 C 5.167822 6.138775 5.056666 1.546988 2.194143 23 H 6.072758 7.090223 5.943870 2.183731 2.738566 24 H 5.649444 6.523081 5.476528 2.181854 2.349615 25 C 4.283574 5.302839 3.928101 2.554600 3.448429 26 H 4.081823 5.173343 3.816189 2.769057 3.830818 27 H 5.080224 6.073229 4.532317 3.505210 4.307940 28 C 3.218926 4.100543 2.763851 3.116651 3.845933 29 H 2.686793 3.576036 1.960487 3.963556 4.797066 30 H 3.968002 4.685784 3.375638 3.792894 4.321648 21 22 23 24 25 21 H 0.000000 22 C 2.199300 0.000000 23 H 2.363230 1.104118 0.000000 24 H 3.036994 1.105756 1.770524 0.000000 25 C 3.113929 1.540593 2.178542 2.174375 0.000000 26 H 2.968063 2.169397 2.528980 3.084023 1.108142 27 H 4.010547 2.176109 2.459441 2.536767 1.104722 28 C 3.921380 2.582232 3.526274 2.810752 1.546707 29 H 4.610822 3.501317 4.330563 3.864641 2.177399 30 H 4.714440 3.022353 3.939235 2.852222 2.180702 26 27 28 29 30 26 H 0.000000 27 H 1.770937 0.000000 28 C 2.175710 2.177853 0.000000 29 H 2.377086 2.615174 1.107839 0.000000 30 H 3.057176 2.387815 1.104884 1.769187 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): 1.7095618 0.7249969 0.6213911 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 420.8082129523 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000032 -0.000172 0.000018 Rot= 1.000000 -0.000055 0.000026 -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) = 0.145595878307E-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=9.58D-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=7.50D-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 -0.000303292 0.000473668 0.000349338 2 6 -0.000227371 0.000550033 -0.000541881 3 6 -0.000001779 0.000234351 -0.000101451 4 1 -0.000067738 -0.000026756 -0.000045924 5 6 0.000023464 0.000613130 0.000340531 6 1 0.000000191 0.000124693 0.000057310 7 6 -0.001176559 0.000427750 0.001862976 8 1 -0.000158642 -0.000100780 0.000254660 9 1 -0.000159877 0.000181493 0.000242119 10 6 -0.000494605 -0.000390681 0.000856949 11 1 -0.000086462 -0.000013334 0.000139017 12 1 -0.000025154 -0.000180819 0.000041370 13 6 0.001006171 0.000655783 -0.000828490 14 1 0.000142770 0.000026049 -0.000157118 15 1 0.000107214 0.000197081 -0.000010749 16 6 0.001378191 0.000138855 -0.001604823 17 1 0.000151491 -0.000126111 -0.000254056 18 1 0.000233772 0.000147533 -0.000185967 19 6 -0.000217550 0.000270243 -0.001522705 20 1 -0.000028781 0.000141456 -0.000168778 21 1 -0.000018659 -0.000057128 -0.000242791 22 6 -0.000045382 -0.000875712 -0.000102582 23 1 0.000051201 -0.000150879 -0.000012337 24 1 -0.000067268 -0.000044276 0.000067086 25 6 0.000036673 -0.001276933 0.000287663 26 1 0.000014201 -0.000138357 -0.000011026 27 1 0.000003480 -0.000146631 0.000062166 28 6 -0.000040539 -0.000541058 0.000977356 29 1 -0.000012845 -0.000083022 0.000112416 30 1 -0.000016317 -0.000029642 0.000139718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862976 RMS 0.000488409 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 = 0.006497193 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 9.99600 # 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 -0.518820 0.754234 0.591408 2 6 0 0.812149 0.587678 0.680832 3 6 0 -0.841887 -0.703986 0.946650 4 1 0 -1.169230 -0.809706 2.000102 5 6 0 0.722463 -0.937767 0.845291 6 1 0 1.152409 -1.349107 1.769541 7 6 0 -1.492121 1.729003 0.073608 8 1 0 -1.698397 2.532628 0.807536 9 1 0 -1.071080 2.235180 -0.820969 10 6 0 -2.797289 0.993023 -0.297773 11 1 0 -3.385412 1.613420 -0.997968 12 1 0 -3.418740 0.870756 0.609765 13 6 0 -2.533717 -0.386954 -0.925935 14 1 0 -3.488562 -0.817845 -1.279828 15 1 0 -1.898372 -0.257789 -1.824047 16 6 0 -1.850731 -1.382481 0.032577 17 1 0 -2.620166 -1.887815 0.647381 18 1 0 -1.359573 -2.182673 -0.556240 19 6 0 2.074773 1.301431 0.436848 20 1 0 2.571618 1.564601 1.391997 21 1 0 1.897313 2.258522 -0.090670 22 6 0 2.981750 0.370881 -0.402711 23 1 0 3.628725 0.975210 -1.062431 24 1 0 3.656500 -0.192074 0.268513 25 6 0 2.155343 -0.619247 -1.245327 26 1 0 1.471904 -0.046924 -1.903592 27 1 0 2.826535 -1.187560 -1.913826 28 6 0 1.323709 -1.607109 -0.394395 29 1 0 0.519553 -2.039343 -1.022313 30 1 0 1.960826 -2.454760 -0.084046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344328 0.000000 3 C 1.535244 2.115394 0.000000 4 H 2.203034 2.760257 1.108192 0.000000 5 C 2.113790 1.536903 1.584966 2.220020 0.000000 6 H 2.933436 2.247710 2.251788 2.394602 1.099224 7 C 1.471600 2.642159 2.665416 3.203230 3.551272 8 H 2.144947 3.178322 3.350915 3.587956 4.231504 9 H 2.119670 2.918257 3.437398 4.152036 4.007594 10 C 2.457455 3.761651 2.872634 3.343746 4.174110 11 H 3.388461 4.635735 3.952395 4.446507 5.175016 12 H 2.902318 4.240944 3.038663 3.133254 4.525017 13 C 2.768475 3.837503 2.543496 3.256107 3.747445 14 H 3.846080 4.931105 3.460500 4.017127 4.718394 15 H 2.960030 3.786312 2.998669 3.931968 3.802171 16 C 2.579115 3.375306 1.521069 2.159553 2.734886 17 H 3.376272 4.232018 2.157148 2.257740 3.480650 18 H 3.263340 3.731162 2.170989 2.907947 2.801598 19 C 2.655190 1.470778 3.576101 4.174232 2.647560 20 H 3.293698 2.134447 4.122722 4.472256 3.159131 21 H 2.926740 2.136473 4.166018 4.815499 3.531651 22 C 3.659128 2.434796 4.194796 4.939426 2.893863 23 H 4.470587 3.335003 5.180973 5.965350 3.968028 24 H 4.293374 2.977978 4.577927 5.164062 3.081770 25 C 3.522953 2.640251 3.714207 4.649932 2.554463 26 H 3.290876 2.741759 3.729510 4.774542 2.985234 27 H 4.608488 3.733827 4.676911 5.606045 3.478828 28 C 3.153199 2.496978 2.702562 3.547424 1.531776 29 H 3.389158 3.144448 2.741080 3.674097 2.177748 30 H 4.111269 3.340798 3.461611 4.104525 2.167598 6 7 8 9 10 6 H 0.000000 7 C 4.398237 0.000000 8 H 4.911254 1.107706 0.000000 9 H 4.949925 1.110747 1.770319 0.000000 10 C 5.035819 1.543715 2.190811 2.190088 0.000000 11 H 6.085022 2.178575 2.636438 2.402925 1.105013 12 H 5.212319 2.176216 2.400106 3.069228 1.106696 13 C 4.666782 2.561501 3.496661 3.004316 1.538959 14 H 5.578486 3.507707 4.334449 3.921190 2.172910 15 H 4.838606 2.777316 3.840787 2.811667 2.168432 16 C 3.469439 3.132350 3.993976 3.797877 2.578395 17 H 3.972628 3.831851 4.518365 4.642716 3.037090 18 H 3.523371 3.964277 4.920239 4.435171 3.495551 19 C 3.106795 3.610747 3.986235 3.514312 4.936778 20 H 3.262881 4.275412 4.417206 4.314643 5.657490 21 H 4.126773 3.434478 3.716321 3.056999 4.866587 22 C 3.320169 4.699669 5.295434 4.480623 5.813378 23 H 4.422065 5.299231 5.856668 4.871756 6.471374 24 H 3.140427 5.498802 6.032369 5.424809 6.586086 25 C 3.260061 4.534078 5.385153 4.328700 5.293944 26 H 3.910200 3.981041 4.904602 3.584250 4.678265 27 H 4.049196 5.577367 6.459150 5.301027 6.244515 28 C 2.185985 4.390623 5.264522 4.547546 4.873669 29 H 2.944721 4.410024 5.400979 4.565327 4.552104 30 H 2.304733 5.426931 6.249710 5.633033 5.879843 11 12 13 14 15 11 H 0.000000 12 H 1.771290 0.000000 13 C 2.175332 2.173355 0.000000 14 H 2.449721 2.535116 1.105729 0.000000 15 H 2.528857 3.083598 1.107679 1.771593 0.000000 16 C 3.520325 2.805151 1.541521 2.173410 2.171233 17 H 3.943529 2.872081 2.176093 2.369195 3.047282 18 H 4.325444 3.863051 2.177130 2.630385 2.367027 19 C 5.654172 5.513081 5.093722 6.195886 4.829978 20 H 6.418764 6.080929 5.936820 7.038500 5.800419 21 H 5.398753 5.538675 5.227833 6.315519 4.872745 22 C 6.514521 6.499327 5.591820 6.636816 5.121621 23 H 7.043408 7.243888 6.312671 7.342893 5.713943 24 H 7.379181 7.162756 6.307414 7.337633 5.936306 25 C 5.978792 6.060683 4.705662 5.647503 4.110738 26 H 5.212525 5.574720 4.137202 5.058619 3.377803 27 H 6.875505 7.043340 5.509011 6.357601 4.816355 28 C 5.736892 5.444169 4.080570 4.956297 3.774437 29 H 5.347151 5.161638 3.473059 4.198018 3.108548 30 H 6.779942 6.362402 5.018518 5.814225 4.769455 16 17 18 19 20 16 C 0.000000 17 H 1.106968 0.000000 18 H 1.108264 1.767693 0.000000 19 C 4.772462 5.679618 4.991987 0.000000 20 H 5.485480 6.279192 5.769918 1.108343 0.000000 21 H 5.226846 6.176119 5.527050 1.107155 1.770456 22 C 5.159130 6.130731 5.038977 1.547058 2.194118 23 H 6.064832 7.083009 5.925502 2.183810 2.736617 24 H 5.639355 6.512727 5.459276 2.181915 2.350551 25 C 4.273662 5.291228 3.908168 2.554449 3.449341 26 H 4.070917 5.161529 3.793949 2.767521 3.829790 27 H 5.069842 6.059430 4.511850 3.505123 4.309041 28 C 3.210893 4.088795 2.749086 3.116836 3.848145 29 H 2.676286 3.559308 1.941361 3.963411 4.798779 30 H 3.961231 4.673532 3.364826 3.793848 4.325163 21 22 23 24 25 21 H 0.000000 22 C 2.199219 0.000000 23 H 2.364107 1.104093 0.000000 24 H 3.037956 1.105780 1.770518 0.000000 25 C 3.111490 1.540553 2.178669 2.174319 0.000000 26 H 2.963569 2.169525 2.530650 3.084083 1.108131 27 H 4.007846 2.176303 2.458852 2.538196 1.104703 28 C 3.919742 2.581010 3.525300 2.807790 1.546470 29 H 4.608452 3.500785 4.330830 3.862521 2.177663 30 H 4.713715 3.021271 3.937489 2.849449 2.180715 26 27 28 29 30 26 H 0.000000 27 H 1.770926 0.000000 28 C 2.175733 2.177884 0.000000 29 H 2.377680 2.615817 1.108050 0.000000 30 H 3.057363 2.388168 1.104874 1.769233 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): 1.7096069 0.7255135 0.6214182 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 420.8458765076 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000033 -0.000160 0.000018 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) = 0.142854460647E-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=6.98D-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 -0.000296615 0.000423288 0.000344931 2 6 -0.000226110 0.000499065 -0.000523005 3 6 -0.000005702 0.000192365 -0.000108449 4 1 -0.000063647 -0.000030259 -0.000045261 5 6 0.000025888 0.000561601 0.000316718 6 1 -0.000001088 0.000118121 0.000054505 7 6 -0.001105000 0.000392906 0.001798222 8 1 -0.000147704 -0.000099811 0.000243687 9 1 -0.000150530 0.000170553 0.000235674 10 6 -0.000463119 -0.000342412 0.000811969 11 1 -0.000079252 -0.000009623 0.000131065 12 1 -0.000024172 -0.000167872 0.000036735 13 6 0.000936721 0.000663840 -0.000780485 14 1 0.000133652 0.000030702 -0.000148293 15 1 0.000098916 0.000189594 -0.000008540 16 6 0.001281161 0.000156280 -0.001531645 17 1 0.000142235 -0.000114558 -0.000242414 18 1 0.000215924 0.000142177 -0.000176288 19 6 -0.000251925 0.000273802 -0.001492490 20 1 -0.000032074 0.000140740 -0.000168082 21 1 -0.000026099 -0.000057656 -0.000236416 22 6 -0.000051735 -0.000789480 -0.000109257 23 1 0.000044996 -0.000138761 -0.000014016 24 1 -0.000062401 -0.000032818 0.000063518 25 6 0.000080621 -0.001241580 0.000292805 26 1 0.000017465 -0.000138781 -0.000012135 27 1 0.000010330 -0.000141799 0.000064785 28 6 0.000014331 -0.000538374 0.000955782 29 1 -0.000005232 -0.000083800 0.000108550 30 1 -0.000009835 -0.000027449 0.000137828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798222 RMS 0.000466431 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 = 0.006741583 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 10.17139 # 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 -0.520311 0.756246 0.593204 2 6 0 0.810982 0.590125 0.678175 3 6 0 -0.841871 -0.703042 0.946094 4 1 0 -1.173106 -0.811655 1.997740 5 6 0 0.722588 -0.934972 0.846874 6 1 0 1.152409 -1.342123 1.773120 7 6 0 -1.497692 1.730908 0.082759 8 1 0 -1.707549 2.527609 0.823211 9 1 0 -1.079496 2.246122 -0.807859 10 6 0 -2.799613 0.991407 -0.293676 11 1 0 -3.390248 1.613311 -0.990342 12 1 0 -3.420887 0.860729 0.612801 13 6 0 -2.529035 -0.383541 -0.929853 14 1 0 -3.481089 -0.816247 -1.288880 15 1 0 -1.891865 -0.246268 -1.825475 16 6 0 -1.844329 -1.381575 0.024800 17 1 0 -2.612806 -1.895282 0.633620 18 1 0 -1.346226 -2.175063 -0.567684 19 6 0 2.073361 1.302832 0.429202 20 1 0 2.569843 1.573471 1.382446 21 1 0 1.895348 2.255841 -0.105510 22 6 0 2.981463 0.366972 -0.403319 23 1 0 3.631569 0.967203 -1.063666 24 1 0 3.653119 -0.194099 0.272608 25 6 0 2.155871 -0.625583 -1.243804 26 1 0 1.473001 -0.055388 -1.904483 27 1 0 2.827460 -1.196249 -1.909867 28 6 0 1.323904 -1.609898 -0.389514 29 1 0 0.519480 -2.044575 -1.015776 30 1 0 1.960517 -2.456586 -0.075546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344305 0.000000 3 C 1.535400 2.115652 0.000000 4 H 2.203900 2.764569 1.107914 0.000000 5 C 2.114087 1.536943 1.584666 2.221116 0.000000 6 H 2.931441 2.247011 2.251566 2.395803 1.099295 7 C 1.471663 2.643081 2.664500 3.199552 3.552524 8 H 2.144799 3.180861 3.346879 3.579920 4.230318 9 H 2.120236 2.919680 3.439533 4.150922 4.013105 10 C 2.457047 3.760574 2.870704 3.338735 4.173451 11 H 3.388026 4.634781 3.950887 4.441263 5.175378 12 H 2.902523 4.241015 3.034434 3.125291 4.521915 13 C 2.766548 3.832687 2.543183 3.254631 3.746183 14 H 3.844630 4.926364 3.460260 4.016052 4.716613 15 H 2.955707 3.777988 2.998787 3.931062 3.801464 16 C 2.578058 3.371227 1.521221 2.160519 2.732091 17 H 3.377983 4.231023 2.157612 2.260045 3.477431 18 H 3.259198 3.721824 2.170886 2.910370 2.796210 19 C 2.655708 1.470898 3.576210 4.179822 2.647036 20 H 3.292387 2.134610 4.124646 4.480746 3.160929 21 H 2.927866 2.136498 4.165720 4.821681 3.530395 22 C 3.661558 2.435244 4.193295 4.941122 2.891463 23 H 4.475246 3.336452 5.180783 5.968370 3.966182 24 H 4.292255 2.976111 4.573569 5.162354 3.076797 25 C 3.527889 2.642097 3.713234 4.650195 2.553616 26 H 3.297042 2.743188 3.728790 4.775057 2.984418 27 H 4.613586 3.735677 4.675870 5.605518 3.478272 28 C 3.156818 2.498630 2.701262 3.545593 1.531588 29 H 3.393314 3.145805 2.738964 3.669634 2.177599 30 H 4.113882 3.342451 3.460064 4.101695 2.167634 6 7 8 9 10 6 H 0.000000 7 C 4.395892 0.000000 8 H 4.904744 1.107719 0.000000 9 H 4.951602 1.110646 1.770332 0.000000 10 C 5.033437 1.543880 2.190881 2.190319 0.000000 11 H 6.083342 2.178795 2.637497 2.402775 1.104970 12 H 5.207104 2.176427 2.399643 3.069153 1.106688 13 C 4.666687 2.561239 3.496121 3.005191 1.538966 14 H 5.578682 3.507600 4.334483 3.921369 2.173120 15 H 4.839255 2.775960 3.839779 2.812027 2.168469 16 C 3.469671 3.132262 3.992228 3.799799 2.577797 17 H 3.972567 3.833559 4.518561 4.645442 3.037721 18 H 3.523681 3.962654 4.917344 4.435731 3.494846 19 C 3.106453 3.613266 3.993821 3.515768 4.936134 20 H 3.265338 4.273033 4.418055 4.309011 5.655020 21 H 4.126324 3.438564 3.730583 3.056647 4.865888 22 C 3.317127 4.707379 5.306558 4.492910 5.815736 23 H 4.418888 5.311012 5.873785 4.888272 6.477158 24 H 3.134174 5.502049 6.037186 5.433206 6.585124 25 C 3.259171 4.545475 5.398258 4.347912 5.298512 26 H 3.909377 3.995622 4.922204 3.607600 4.684625 27 H 4.048638 5.589789 6.473264 5.322467 6.249950 28 C 2.185886 4.398344 5.270614 4.562920 4.876410 29 H 2.944822 4.419279 5.407994 4.583671 4.555765 30 H 2.304915 5.433173 6.253373 5.647427 5.881758 11 12 13 14 15 11 H 0.000000 12 H 1.771267 0.000000 13 C 2.175492 2.173336 0.000000 14 H 2.449516 2.536191 1.105686 0.000000 15 H 2.529948 3.083593 1.107686 1.771565 0.000000 16 C 3.519904 2.803428 1.541511 2.173553 2.171336 17 H 3.943589 2.872111 2.176425 2.369438 3.047319 18 H 4.325327 3.861839 2.177098 2.631377 2.366434 19 C 5.653541 5.515063 5.086544 6.188232 4.817291 20 H 6.415170 6.081875 5.930866 7.032817 5.788700 21 H 5.397528 5.542983 5.217379 6.304298 4.854051 22 C 6.518946 6.501259 5.586241 6.629389 5.113503 23 H 7.051861 7.249759 6.308363 7.336301 5.706240 24 H 7.380433 7.160304 6.300859 7.329545 5.928871 25 C 5.986346 6.062700 4.701648 5.640364 4.106871 26 H 5.222203 5.579080 4.132055 5.049840 3.371201 27 H 6.884698 7.045343 5.505721 6.350419 4.814729 28 C 5.742239 5.442580 4.079345 4.952444 3.776591 29 H 5.354135 5.159414 3.472731 4.193797 3.115141 30 H 6.784660 6.359081 5.018310 5.811537 4.773741 16 17 18 19 20 16 C 0.000000 17 H 1.106849 0.000000 18 H 1.108498 1.767947 0.000000 19 C 4.766327 5.677136 4.978263 0.000000 20 H 5.482738 6.281150 5.761086 1.108338 0.000000 21 H 5.218521 6.172649 5.509475 1.107173 1.770475 22 C 5.150628 6.122817 5.021737 1.547118 2.194089 23 H 6.056977 7.075791 5.907475 2.183876 2.734645 24 H 5.629692 6.502782 5.442771 2.181962 2.351495 25 C 4.264092 5.279881 3.888792 2.554318 3.450275 26 H 4.060244 5.149854 3.772014 2.766095 3.828857 27 H 5.059931 6.046030 4.492125 3.505042 4.310109 28 C 3.203356 4.077491 2.735096 3.117046 3.850460 29 H 2.666451 3.543164 1.923193 3.963286 4.800595 30 H 3.955069 4.661895 3.354996 3.794829 4.328785 21 22 23 24 25 21 H 0.000000 22 C 2.199127 0.000000 23 H 2.364976 1.104071 0.000000 24 H 3.038904 1.105803 1.770513 0.000000 25 C 3.109050 1.540513 2.178784 2.174266 0.000000 26 H 2.959132 2.169640 2.532209 3.084134 1.108121 27 H 4.005180 2.176480 2.458286 2.539531 1.104687 28 C 3.918054 2.579866 3.524379 2.805019 1.546239 29 H 4.605994 3.500289 4.331073 3.860555 2.177914 30 H 4.712973 3.020306 3.935877 2.846921 2.180725 26 27 28 29 30 26 H 0.000000 27 H 1.770919 0.000000 28 C 2.175744 2.177903 0.000000 29 H 2.378207 2.616454 1.108263 0.000000 30 H 3.057521 2.388467 1.104867 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): 1.7096324 0.7259995 0.6214217 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 420.8800329687 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000035 -0.000149 0.000018 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) = 0.140237211779E-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=7.39D-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 -0.000289266 0.000376728 0.000338543 2 6 -0.000224084 0.000451563 -0.000504677 3 6 -0.000009131 0.000154325 -0.000115153 4 1 -0.000059686 -0.000033162 -0.000044562 5 6 0.000027671 0.000513271 0.000293531 6 1 -0.000002323 0.000111819 0.000051716 7 6 -0.001036779 0.000360125 0.001732675 8 1 -0.000137325 -0.000098612 0.000232764 9 1 -0.000141620 0.000160018 0.000229008 10 6 -0.000433782 -0.000297582 0.000768725 11 1 -0.000072551 -0.000006200 0.000123466 12 1 -0.000023262 -0.000155567 0.000032471 13 6 0.000869751 0.000668122 -0.000733966 14 1 0.000124829 0.000034730 -0.000139734 15 1 0.000091026 0.000182052 -0.000006498 16 6 0.001187903 0.000171103 -0.001459542 17 1 0.000133129 -0.000103633 -0.000230839 18 1 0.000198804 0.000136566 -0.000166817 19 6 -0.000281012 0.000274649 -0.001458634 20 1 -0.000034983 0.000139148 -0.000166858 21 1 -0.000032445 -0.000058092 -0.000229421 22 6 -0.000056325 -0.000708951 -0.000114949 23 1 0.000039317 -0.000127260 -0.000015487 24 1 -0.000057704 -0.000022398 0.000059904 25 6 0.000120450 -0.001204344 0.000296796 26 1 0.000020408 -0.000138632 -0.000012881 27 1 0.000016434 -0.000136738 0.000066924 28 6 0.000064506 -0.000533650 0.000933114 29 1 0.000001915 -0.000084207 0.000104707 30 1 -0.000003865 -0.000025191 0.000135672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732675 RMS 0.000445256 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 = 0.006996683 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 10.34679 # 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 -0.521833 0.758112 0.595047 2 6 0 0.809771 0.592439 0.675489 3 6 0 -0.841873 -0.702250 0.945475 4 1 0 -1.176920 -0.813871 1.995311 5 6 0 0.722728 -0.932296 0.848410 6 1 0 1.152335 -1.335206 1.776700 7 6 0 -1.503169 1.732731 0.091991 8 1 0 -1.716489 2.522427 0.838949 9 1 0 -1.087761 2.256934 -0.794555 10 6 0 -2.801897 0.989947 -0.289614 11 1 0 -3.394892 1.613396 -0.982818 12 1 0 -3.423062 0.850990 0.615697 13 6 0 -2.524485 -0.379950 -0.933713 14 1 0 -3.473798 -0.814322 -1.297823 15 1 0 -1.885555 -0.234674 -1.826825 16 6 0 -1.838118 -1.380555 0.017040 17 1 0 -2.605633 -1.902406 0.619912 18 1 0 -1.333326 -2.167411 -0.579052 19 6 0 2.071737 1.304296 0.421381 20 1 0 2.567838 1.582661 1.372589 21 1 0 1.892904 2.253049 -0.120625 22 6 0 2.981144 0.363299 -0.403985 23 1 0 3.634183 0.959521 -1.065036 24 1 0 3.649879 -0.195581 0.276676 25 6 0 2.156631 -0.632017 -1.242188 26 1 0 1.474312 -0.064215 -1.905476 27 1 0 2.828810 -1.205037 -1.905608 28 6 0 1.324369 -1.612789 -0.384524 29 1 0 0.519825 -2.050084 -1.009185 30 1 0 1.960572 -2.458368 -0.066779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344280 0.000000 3 C 1.535540 2.115902 0.000000 4 H 2.204770 2.768859 1.107642 0.000000 5 C 2.114380 1.536976 1.584399 2.222177 0.000000 6 H 2.929356 2.246293 2.251319 2.396876 1.099374 7 C 1.471723 2.643941 2.663622 3.195974 3.553752 8 H 2.144645 3.183326 3.342880 3.572001 4.229064 9 H 2.120787 2.920993 3.441648 4.149837 4.018506 10 C 2.456636 3.759465 2.868914 3.333945 4.172900 11 H 3.387571 4.633738 3.949486 4.436246 5.175784 12 H 2.902789 4.241143 3.030486 3.117732 4.519053 13 C 2.764580 3.827836 2.542913 3.253214 3.745055 14 H 3.843123 4.921575 3.460054 4.015019 4.714982 15 H 2.951410 3.769679 2.998925 3.930186 3.800882 16 C 2.576934 3.367132 1.521378 2.161451 2.729476 17 H 3.379526 4.229932 2.158057 2.262267 3.474379 18 H 3.255105 3.712615 2.170807 2.912710 2.791149 19 C 2.656141 1.471010 3.576315 4.185410 2.646606 20 H 3.290976 2.134781 4.126667 4.489361 3.162942 21 H 2.928819 2.136492 4.165258 4.827732 3.529131 22 C 3.663985 2.435699 4.191885 4.942858 2.889204 23 H 4.479834 3.337886 5.180610 5.971378 3.964445 24 H 4.291162 2.974263 4.569447 5.160812 3.072107 25 C 3.532996 2.644015 3.712389 4.650488 2.552811 26 H 3.303548 2.744849 3.728234 4.775684 2.983678 27 H 4.618878 3.737580 4.674974 5.605003 3.477727 28 C 3.160569 2.500295 2.700109 3.543774 1.531395 29 H 3.397731 3.147241 2.737074 3.665265 2.177448 30 H 4.116563 3.344059 3.458657 4.098835 2.167655 6 7 8 9 10 6 H 0.000000 7 C 4.393425 0.000000 8 H 4.898047 1.107734 0.000000 9 H 4.953066 1.110547 1.770345 0.000000 10 C 5.031098 1.544035 2.190950 2.190544 0.000000 11 H 6.081651 2.179007 2.638600 2.402589 1.104928 12 H 5.202081 2.176632 2.399153 3.069058 1.106681 13 C 4.666676 2.560971 3.495566 3.006110 1.538973 14 H 5.578989 3.507484 4.334493 3.921615 2.173321 15 H 4.839974 2.774663 3.838821 2.812502 2.168501 16 C 3.470053 3.132149 3.990438 3.801717 2.577244 17 H 3.972682 3.835147 4.518595 4.648092 3.038332 18 H 3.524294 3.961092 4.914481 4.436392 3.494193 19 C 3.106310 3.615523 4.001108 3.516880 4.935244 20 H 3.268165 4.270310 4.418528 4.302855 5.652281 21 H 4.125998 3.442273 3.744471 3.055906 4.864683 22 C 3.314340 4.714912 5.317375 4.504929 5.818017 23 H 4.415972 5.322495 5.890461 4.904406 6.482695 24 H 3.128345 5.505125 6.041658 5.441287 6.584191 25 C 3.258339 4.556995 5.411350 4.367207 5.303316 26 H 3.908646 4.010521 4.940021 3.631267 4.691293 27 H 4.048074 5.602403 6.487398 5.344082 6.255738 28 C 2.185758 4.406194 5.276715 4.578347 4.879479 29 H 2.944873 4.428858 5.415216 4.602261 4.559979 30 H 2.305028 5.439487 6.256952 5.661808 5.884016 11 12 13 14 15 11 H 0.000000 12 H 1.771245 0.000000 13 C 2.175649 2.173321 0.000000 14 H 2.449341 2.537203 1.105645 0.000000 15 H 2.530969 3.083587 1.107694 1.771539 0.000000 16 C 3.519518 2.801826 1.541506 2.173691 2.171436 17 H 3.943671 2.872177 2.176743 2.369671 3.047354 18 H 4.325226 3.860721 2.177076 2.632318 2.365876 19 C 5.652552 5.516889 5.079194 6.180385 4.804479 20 H 6.411165 6.082689 5.924746 7.026948 5.776822 21 H 5.395676 5.546840 5.206449 6.292539 4.834939 22 C 6.523160 6.503187 5.580768 6.622085 5.105566 23 H 7.059901 7.255436 6.304016 7.329673 5.698591 24 H 7.381566 7.157985 6.294585 7.321794 5.921763 25 C 5.994043 6.064983 4.698035 5.633654 4.103529 26 H 5.232096 5.583743 4.127274 5.041399 3.365108 27 H 6.894169 7.047704 5.503010 6.343889 4.813840 28 C 5.747839 5.441393 4.078625 4.949149 3.779293 29 H 5.361603 5.157793 3.473164 4.190399 3.122516 30 H 6.789653 6.356190 5.018679 5.809538 4.778627 16 17 18 19 20 16 C 0.000000 17 H 1.106735 0.000000 18 H 1.108730 1.768193 0.000000 19 C 4.760134 5.674517 4.964682 0.000000 20 H 5.480019 6.283074 5.752480 1.108333 0.000000 21 H 5.209851 6.168714 5.491737 1.107196 1.770493 22 C 5.142331 6.115051 5.004977 1.547167 2.194056 23 H 6.049209 7.068591 5.889825 2.183928 2.732657 24 H 5.620470 6.493265 5.427036 2.181995 2.352442 25 C 4.254877 5.268819 3.870011 2.554208 3.451225 26 H 4.049817 5.138335 3.750422 2.764779 3.828017 27 H 5.050505 6.033054 4.473175 3.504967 4.311142 28 C 3.196328 4.066655 2.721910 3.117279 3.852865 29 H 2.657311 3.527641 1.906030 3.963182 4.802504 30 H 3.949526 4.650899 3.346169 3.795827 4.332490 21 22 23 24 25 21 H 0.000000 22 C 2.199026 0.000000 23 H 2.365836 1.104052 0.000000 24 H 3.039835 1.105827 1.770508 0.000000 25 C 3.106616 1.540474 2.178885 2.174216 0.000000 26 H 2.954763 2.169743 2.533657 3.084175 1.108111 27 H 4.002555 2.176639 2.457743 2.540772 1.104673 28 C 3.916322 2.578799 3.523509 2.802438 1.546015 29 H 4.603459 3.499825 4.331290 3.858738 2.178150 30 H 4.712211 3.019450 3.934394 2.844631 2.180730 26 27 28 29 30 26 H 0.000000 27 H 1.770915 0.000000 28 C 2.175744 2.177912 0.000000 29 H 2.378667 2.617076 1.108476 0.000000 30 H 3.057651 2.388717 1.104862 1.769344 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): 1.7096425 0.7264522 0.6214009 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 420.9105490726 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000036 -0.000138 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) = 0.137739938198E-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=9.55D-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=1.35D-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=4.08D-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 -0.000281303 0.000333874 0.000330347 2 6 -0.000221320 0.000407430 -0.000486852 3 6 -0.000012086 0.000120107 -0.000121402 4 1 -0.000055849 -0.000035493 -0.000043812 5 6 0.000028862 0.000468064 0.000270936 6 1 -0.000003495 0.000105771 0.000048929 7 6 -0.000971790 0.000329293 0.001666389 8 1 -0.000127485 -0.000097195 0.000221893 9 1 -0.000133137 0.000149870 0.000222126 10 6 -0.000406441 -0.000256217 0.000727166 11 1 -0.000066341 -0.000003082 0.000116219 12 1 -0.000022399 -0.000143904 0.000028562 13 6 0.000805457 0.000668778 -0.000688959 14 1 0.000116336 0.000038159 -0.000131463 15 1 0.000083564 0.000174469 -0.000004598 16 6 0.001098413 0.000183430 -0.001388399 17 1 0.000124188 -0.000093320 -0.000219332 18 1 0.000182433 0.000130739 -0.000157545 19 6 -0.000305055 0.000273015 -0.001421381 20 1 -0.000037522 0.000136758 -0.000165114 21 1 -0.000037748 -0.000058423 -0.000221871 22 6 -0.000059290 -0.000634077 -0.000119547 23 1 0.000034154 -0.000116394 -0.000016732 24 1 -0.000053209 -0.000012997 0.000056280 25 6 0.000156269 -0.001165309 0.000299600 26 1 0.000023061 -0.000137911 -0.000013300 27 1 0.000021820 -0.000131467 0.000068601 28 6 0.000109811 -0.000526861 0.000909159 29 1 0.000008547 -0.000084217 0.000100880 30 1 0.000001555 -0.000022888 0.000133219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666389 RMS 0.000424789 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 = 0.007265355 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 10.52218 # 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 -0.523385 0.759835 0.596927 2 6 0 0.808518 0.594623 0.672773 3 6 0 -0.841895 -0.701607 0.944792 4 1 0 -1.180668 -0.816338 1.992817 5 6 0 0.722879 -0.929738 0.849894 6 1 0 1.152186 -1.328357 1.780276 7 6 0 -1.508552 1.734474 0.101293 8 1 0 -1.725218 2.517089 0.854734 9 1 0 -1.095877 2.267612 -0.781071 10 6 0 -2.804143 0.988641 -0.285584 11 1 0 -3.399349 1.613672 -0.975397 12 1 0 -3.425268 0.841540 0.618456 13 6 0 -2.520071 -0.376189 -0.937511 14 1 0 -3.466695 -0.812082 -1.306651 15 1 0 -1.879445 -0.223020 -1.828095 16 6 0 -1.832104 -1.379426 0.009307 17 1 0 -2.598659 -1.909182 0.606275 18 1 0 -1.320891 -2.159737 -0.590328 19 6 0 2.069910 1.305814 0.413397 20 1 0 2.565606 1.592139 1.362445 21 1 0 1.890004 2.250144 -0.135984 22 6 0 2.980799 0.359858 -0.404706 23 1 0 3.636578 0.952167 -1.066535 24 1 0 3.646787 -0.196532 0.280709 25 6 0 2.157620 -0.638539 -1.240482 26 1 0 1.475837 -0.073387 -1.906561 27 1 0 2.830577 -1.213909 -1.901056 28 6 0 1.325103 -1.615776 -0.379432 29 1 0 0.520591 -2.055861 -1.002548 30 1 0 1.960991 -2.460099 -0.057752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344252 0.000000 3 C 1.535667 2.116145 0.000000 4 H 2.205641 2.773119 1.107379 0.000000 5 C 2.114669 1.537004 1.584161 2.223201 0.000000 6 H 2.927183 2.245556 2.251046 2.397821 1.099459 7 C 1.471777 2.644743 2.662783 3.192493 3.554956 8 H 2.144484 3.185720 3.338919 3.564197 4.227744 9 H 2.121323 2.922204 3.443743 4.148781 4.023800 10 C 2.456224 3.758327 2.867260 3.329373 4.172454 11 H 3.387094 4.632609 3.948191 4.431454 5.176233 12 H 2.903113 4.241328 3.026816 3.110571 4.516427 13 C 2.762572 3.822957 2.542683 3.251854 3.744057 14 H 3.841563 4.916746 3.459881 4.014028 4.713498 15 H 2.947140 3.761386 2.999076 3.929336 3.800417 16 C 2.575749 3.363026 1.521540 2.162348 2.727040 17 H 3.380903 4.228749 2.158484 2.264400 3.471495 18 H 3.251075 3.703553 2.170754 2.914965 2.786420 19 C 2.656493 1.471115 3.576413 4.190985 2.646265 20 H 3.289470 2.134958 4.128773 4.498077 3.165156 21 H 2.929612 2.136457 4.164635 4.833646 3.527859 22 C 3.666409 2.436160 4.190565 4.944629 2.887089 23 H 4.484350 3.339304 5.180456 5.974371 3.962816 24 H 4.290101 2.972442 4.565563 5.159437 3.067703 25 C 3.538263 2.645998 3.711669 4.650806 2.552048 26 H 3.310377 2.746728 3.727835 4.776415 2.983007 27 H 4.624353 3.739532 4.674222 5.604498 3.477193 28 C 3.164445 2.501971 2.699101 3.541970 1.531197 29 H 3.402404 3.148756 2.735416 3.660999 2.177296 30 H 4.119309 3.345622 3.457391 4.095950 2.167660 6 7 8 9 10 6 H 0.000000 7 C 4.390836 0.000000 8 H 4.891169 1.107748 0.000000 9 H 4.954318 1.110451 1.770358 0.000000 10 C 5.028796 1.544181 2.191018 2.190764 0.000000 11 H 6.079945 2.179212 2.639745 2.402370 1.104887 12 H 5.197245 2.176830 2.398637 3.068944 1.106672 13 C 4.666740 2.560699 3.494995 3.007072 1.538982 14 H 5.579401 3.507360 4.334479 3.921929 2.173512 15 H 4.840754 2.773423 3.837910 2.813091 2.168531 16 C 3.470580 3.132015 3.988609 3.803631 2.576734 17 H 3.972968 3.836609 4.518463 4.650665 3.038916 18 H 3.525205 3.959600 4.911658 4.437164 3.493592 19 C 3.106353 3.617534 4.008113 3.517672 4.934123 20 H 3.271335 4.267263 4.418652 4.296206 5.649285 21 H 4.125784 3.445635 3.758007 3.054820 4.863002 22 C 3.311803 4.722275 5.327892 4.516687 5.820233 23 H 4.413312 5.333685 5.906701 4.920164 6.487997 24 H 3.122941 5.508039 6.045799 5.449059 6.583299 25 C 3.257564 4.568629 5.424422 4.386572 5.308355 26 H 3.908000 4.025719 4.958031 3.655231 4.698265 27 H 4.047505 5.615194 6.501538 5.365854 6.261872 28 C 2.185600 4.414167 5.282821 4.593817 4.882875 29 H 2.944874 4.438753 5.422641 4.621086 4.564744 30 H 2.305071 5.445867 6.260445 5.676168 5.886613 11 12 13 14 15 11 H 0.000000 12 H 1.771222 0.000000 13 C 2.175801 2.173310 0.000000 14 H 2.449193 2.538152 1.105606 0.000000 15 H 2.531924 3.083580 1.107701 1.771514 0.000000 16 C 3.519166 2.800343 1.541508 2.173824 2.171535 17 H 3.943766 2.872264 2.177044 2.369895 3.047387 18 H 4.325145 3.859692 2.177065 2.633205 2.365359 19 C 5.651223 5.518567 5.071688 6.172362 4.791558 20 H 6.406766 6.083378 5.918465 7.020898 5.764792 21 H 5.393233 5.550267 5.195078 6.280280 4.815447 22 C 6.527175 6.505119 5.575412 6.614917 5.097819 23 H 7.067543 7.260930 6.299644 7.323027 5.691006 24 H 7.382592 7.155811 6.288599 7.314386 5.914981 25 C 6.001885 6.067530 4.694829 5.627381 4.100712 26 H 5.242201 5.588706 4.122867 5.033308 3.359533 27 H 6.903914 7.050419 5.500875 6.338014 4.813678 28 C 5.753690 5.440607 4.078406 4.946412 3.782529 29 H 5.369557 5.156781 3.474357 4.187830 3.130657 30 H 6.794919 6.353728 5.019619 5.808226 4.784098 16 17 18 19 20 16 C 0.000000 17 H 1.106625 0.000000 18 H 1.108957 1.768425 0.000000 19 C 4.753896 5.671768 4.951267 0.000000 20 H 5.477320 6.284957 5.744106 1.108326 0.000000 21 H 5.200864 6.164337 5.473877 1.107224 1.770508 22 C 5.134253 6.107453 4.988723 1.547206 2.194020 23 H 6.041544 7.061431 5.872582 2.183968 2.730657 24 H 5.611697 6.484193 5.412089 2.182016 2.353391 25 C 4.246032 5.258064 3.851855 2.554118 3.452188 26 H 4.039649 5.126988 3.729211 2.763571 3.827267 27 H 5.041575 6.020525 4.455029 3.504898 4.312140 28 C 3.189818 4.056305 2.709549 3.117532 3.855347 29 H 2.648885 3.512769 1.889913 3.963099 4.804496 30 H 3.944607 4.640566 3.338354 3.796834 4.336260 21 22 23 24 25 21 H 0.000000 22 C 2.198915 0.000000 23 H 2.366684 1.104035 0.000000 24 H 3.040748 1.105850 1.770504 0.000000 25 C 3.104195 1.540435 2.178972 2.174169 0.000000 26 H 2.950471 2.169834 2.534997 3.084209 1.108101 27 H 3.999977 2.176780 2.457223 2.541919 1.104663 28 C 3.914553 2.577809 3.522693 2.800046 1.545796 29 H 4.600860 3.499391 4.331478 3.857066 2.178366 30 H 4.711428 3.018699 3.933039 2.842569 2.180732 26 27 28 29 30 26 H 0.000000 27 H 1.770915 0.000000 28 C 2.175732 2.177910 0.000000 29 H 2.379063 2.617678 1.108687 0.000000 30 H 3.057755 2.388920 1.104859 1.769407 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): 1.7096418 0.7268692 0.6213552 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 420.9373269592 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.135358923449E-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=9.54D-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 -0.000272776 0.000294600 0.000320550 2 6 -0.000217851 0.000366563 -0.000469474 3 6 -0.000014591 0.000089583 -0.000127033 4 1 -0.000052134 -0.000037282 -0.000042997 5 6 0.000029516 0.000425898 0.000248925 6 1 -0.000004589 0.000099959 0.000046137 7 6 -0.000909905 0.000300313 0.001599428 8 1 -0.000118164 -0.000095568 0.000211074 9 1 -0.000125069 0.000140084 0.000215036 10 6 -0.000380927 -0.000218317 0.000687220 11 1 -0.000060598 -0.000000280 0.000109311 12 1 -0.000021562 -0.000132874 0.000024986 13 6 0.000743993 0.000665953 -0.000645460 14 1 0.000108200 0.000041012 -0.000123488 15 1 0.000076537 0.000166860 -0.000002826 16 6 0.001012747 0.000193357 -0.001318157 17 1 0.000115438 -0.000083613 -0.000207907 18 1 0.000166840 0.000124740 -0.000148471 19 6 -0.000324312 0.000269149 -0.001380988 20 1 -0.000039701 0.000133651 -0.000162866 21 1 -0.000042063 -0.000058642 -0.000213837 22 6 -0.000060793 -0.000564786 -0.000122950 23 1 0.000029494 -0.000106174 -0.000017735 24 1 -0.000048944 -0.000004593 0.000052680 25 6 0.000188184 -0.001124576 0.000301187 26 1 0.000025448 -0.000136634 -0.000013433 27 1 0.000026517 -0.000126012 0.000069840 28 6 0.000150071 -0.000517998 0.000883747 29 1 0.000014607 -0.000083804 0.000097059 30 1 0.000006388 -0.000020568 0.000130440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599428 RMS 0.000404943 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 = 0.007551123 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 10.69758 # 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 -0.524963 0.761421 0.598837 2 6 0 0.807226 0.596678 0.670024 3 6 0 -0.841934 -0.701106 0.944042 4 1 0 -1.184346 -0.819040 1.990257 5 6 0 0.723041 -0.927295 0.851324 6 1 0 1.151959 -1.321575 1.783841 7 6 0 -1.513843 1.736136 0.110655 8 1 0 -1.733738 2.511599 0.870550 9 1 0 -1.103846 2.278149 -0.767420 10 6 0 -2.806355 0.987485 -0.281588 11 1 0 -3.403627 1.614136 -0.968075 12 1 0 -3.427504 0.832376 0.621085 13 6 0 -2.515797 -0.372267 -0.941244 14 1 0 -3.459785 -0.809537 -1.315361 15 1 0 -1.873532 -0.211318 -1.829282 16 6 0 -1.826294 -1.378192 0.001608 17 1 0 -2.591900 -1.915605 0.592729 18 1 0 -1.308932 -2.152060 -0.601499 19 6 0 2.067892 1.307378 0.405265 20 1 0 2.563154 1.601871 1.352028 21 1 0 1.886675 2.247126 -0.151557 22 6 0 2.980435 0.356645 -0.405480 23 1 0 3.638764 0.945139 -1.068158 24 1 0 3.643847 -0.196969 0.284703 25 6 0 2.158838 -0.645139 -1.238685 26 1 0 1.477575 -0.082887 -1.907728 27 1 0 2.832754 -1.222847 -1.896219 28 6 0 1.326100 -1.618852 -0.374242 29 1 0 0.521776 -2.061896 -0.995871 30 1 0 1.961768 -2.461772 -0.048476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344223 0.000000 3 C 1.535780 2.116379 0.000000 4 H 2.206512 2.777343 1.107123 0.000000 5 C 2.114953 1.537027 1.583951 2.224188 0.000000 6 H 2.924923 2.244800 2.250745 2.398639 1.099553 7 C 1.471827 2.645491 2.661981 3.189106 3.556136 8 H 2.144316 3.188046 3.334995 3.556506 4.226361 9 H 2.121846 2.923318 3.445818 4.147752 4.028985 10 C 2.455810 3.757162 2.865739 3.325015 4.172110 11 H 3.386597 4.631400 3.947000 4.426881 5.176723 12 H 2.903494 4.241567 3.023416 3.103799 4.514031 13 C 2.760529 3.818053 2.542491 3.250549 3.743184 14 H 3.839953 4.911881 3.459740 4.013082 4.712156 15 H 2.942893 3.753113 2.999235 3.928509 3.800061 16 C 2.574508 3.358917 1.521707 2.163209 2.724781 17 H 3.382120 4.227482 2.158891 2.266440 3.468783 18 H 3.247120 3.694653 2.170727 2.917133 2.782024 19 C 2.656771 1.471213 3.576503 4.196535 2.646008 20 H 3.287875 2.135140 4.130954 4.506873 3.167555 21 H 2.930258 2.136395 4.163858 4.839413 3.526580 22 C 3.668829 2.436628 4.189337 4.946432 2.885115 23 H 4.488791 3.340704 5.180321 5.977342 3.961296 24 H 4.289075 2.970650 4.561919 5.158229 3.063583 25 C 3.543682 2.648043 3.711072 4.651149 2.551326 26 H 3.317511 2.748814 3.727587 4.777241 2.982401 27 H 4.629999 3.741529 4.673610 5.604003 3.476670 28 C 3.168440 2.503656 2.698240 3.540183 1.530994 29 H 3.407326 3.150350 2.733993 3.656844 2.177144 30 H 4.122113 3.347137 3.456266 4.093047 2.167649 6 7 8 9 10 6 H 0.000000 7 C 4.388126 0.000000 8 H 4.884114 1.107762 0.000000 9 H 4.955361 1.110357 1.770370 0.000000 10 C 5.026530 1.544319 2.191085 2.190978 0.000000 11 H 6.078223 2.179409 2.640930 2.402118 1.104848 12 H 5.192590 2.177021 2.398097 3.068811 1.106663 13 C 4.666874 2.560424 3.494410 3.008078 1.538992 14 H 5.579912 3.507230 4.334442 3.922307 2.173693 15 H 4.841583 2.772239 3.837045 2.813791 2.168558 16 C 3.471246 3.131862 3.986741 3.805545 2.576266 17 H 3.973424 3.837944 4.518160 4.653159 3.039466 18 H 3.526407 3.958184 4.908881 4.438057 3.493045 19 C 3.106573 3.619316 4.014851 3.518168 4.932786 20 H 3.274823 4.263911 4.418451 4.289091 5.646043 21 H 4.125676 3.448680 3.771212 3.053435 4.860878 22 C 3.309512 4.729474 5.338118 4.528192 5.822391 23 H 4.410906 5.344589 5.922514 4.935555 6.493077 24 H 3.117957 5.510803 6.049626 5.456533 6.582455 25 C 3.256844 4.580368 5.437464 4.405997 5.313627 26 H 3.907436 4.041199 4.976215 3.679473 4.705537 27 H 4.046933 5.628146 6.515670 5.387762 6.268345 28 C 2.185411 4.422256 5.288926 4.609321 4.886589 29 H 2.944827 4.448954 5.430261 4.640132 4.570052 30 H 2.305044 5.452304 6.263848 5.690494 5.889542 11 12 13 14 15 11 H 0.000000 12 H 1.771199 0.000000 13 C 2.175950 2.173304 0.000000 14 H 2.449071 2.539044 1.105568 0.000000 15 H 2.532814 3.083573 1.107709 1.771490 0.000000 16 C 3.518848 2.798971 1.541516 2.173953 2.171632 17 H 3.943866 2.872358 2.177328 2.370110 3.047422 18 H 4.325084 3.858746 2.177065 2.634034 2.364890 19 C 5.649573 5.520107 5.064040 6.164178 4.778542 20 H 6.401992 6.083945 5.912027 7.014673 5.752615 21 H 5.390239 5.553287 5.183299 6.267556 4.795610 22 C 6.531005 6.507060 5.570181 6.607896 5.090264 23 H 7.074803 7.266251 6.295259 7.316378 5.683495 24 H 7.383524 7.153790 6.282905 7.307327 5.908520 25 C 6.009872 6.070339 4.692030 5.621550 4.098416 26 H 5.252519 5.593961 4.118841 5.025578 3.354485 27 H 6.913925 7.053481 5.499315 6.332793 4.814229 28 C 5.759788 5.440215 4.078681 4.944227 3.786283 29 H 5.377989 5.156372 3.476303 4.186085 3.139540 30 H 6.800451 6.351690 5.021120 5.807590 4.790129 16 17 18 19 20 16 C 0.000000 17 H 1.106521 0.000000 18 H 1.109177 1.768643 0.000000 19 C 4.747621 5.668899 4.938039 0.000000 20 H 5.474638 6.286792 5.735967 1.108320 0.000000 21 H 5.191583 6.159540 5.455932 1.107256 1.770521 22 C 5.126404 6.100037 4.972996 1.547235 2.193980 23 H 6.033998 7.054330 5.855776 2.183994 2.728651 24 H 5.603380 6.475579 5.397940 2.182024 2.354338 25 C 4.237567 5.247635 3.834351 2.554048 3.453161 26 H 4.029756 5.115834 3.708414 2.762471 3.826604 27 H 5.033151 6.008464 4.437713 3.504837 4.313100 28 C 3.183829 4.046457 2.698027 3.117805 3.857897 29 H 2.641184 3.498575 1.874874 3.963036 4.806562 30 H 3.940313 4.630910 3.331551 3.797845 4.340077 21 22 23 24 25 21 H 0.000000 22 C 2.198796 0.000000 23 H 2.367518 1.104022 0.000000 24 H 3.041640 1.105874 1.770500 0.000000 25 C 3.101792 1.540396 2.179046 2.174125 0.000000 26 H 2.946262 2.169913 2.536228 3.084234 1.108091 27 H 3.997453 2.176903 2.456726 2.542975 1.104655 28 C 3.912751 2.576895 3.521929 2.797841 1.545585 29 H 4.598204 3.498985 4.331639 3.855534 2.178561 30 H 4.710624 3.018047 3.931807 2.840727 2.180731 26 27 28 29 30 26 H 0.000000 27 H 1.770919 0.000000 28 C 2.175710 2.177899 0.000000 29 H 2.379393 2.618252 1.108894 0.000000 30 H 3.057835 2.389081 1.104858 1.769472 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): 1.7096351 0.7272484 0.6212845 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 420.9603075424 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.133090894334E-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=9.54D-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=7.23D-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 -0.000263742 0.000258776 0.000309368 2 6 -0.000213706 0.000328861 -0.000452460 3 6 -0.000016674 0.000062606 -0.000131883 4 1 -0.000048539 -0.000038562 -0.000042106 5 6 0.000029693 0.000386684 0.000227515 6 1 -0.000005591 0.000094370 0.000043336 7 6 -0.000850989 0.000273091 0.001531862 8 1 -0.000109339 -0.000093737 0.000200309 9 1 -0.000117398 0.000130644 0.000207750 10 6 -0.000357063 -0.000183842 0.000648800 11 1 -0.000055296 0.000002196 0.000102727 12 1 -0.000020735 -0.000122467 0.000021720 13 6 0.000685464 0.000659789 -0.000603445 14 1 0.000100437 0.000043312 -0.000115806 15 1 0.000069943 0.000159234 -0.000001169 16 6 0.000931009 0.000200978 -0.001248804 17 1 0.000106918 -0.000074515 -0.000196591 18 1 0.000152056 0.000118627 -0.000139604 19 6 -0.000339050 0.000263302 -0.001337727 20 1 -0.000041528 0.000129907 -0.000160135 21 1 -0.000045447 -0.000058741 -0.000205389 22 6 -0.000061009 -0.000500980 -0.000125076 23 1 0.000025322 -0.000096609 -0.000018483 24 1 -0.000044934 0.000002839 0.000049134 25 6 0.000216279 -0.001082283 0.000301532 26 1 0.000027595 -0.000134812 -0.000013318 27 1 0.000030556 -0.000120400 0.000070666 28 6 0.000185124 -0.000507065 0.000856734 29 1 0.000020043 -0.000082946 0.000093232 30 1 0.000010600 -0.000018258 0.000127311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531862 RMS 0.000385635 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 = 0.007858266 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 10.87298 # 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 -0.526565 0.762873 0.600770 2 6 0 0.805896 0.598610 0.667240 3 6 0 -0.841990 -0.700741 0.943226 4 1 0 -1.187951 -0.821962 1.987635 5 6 0 0.723210 -0.924965 0.852695 6 1 0 1.151655 -1.314860 1.787390 7 6 0 -1.519043 1.737718 0.120068 8 1 0 -1.742051 2.505963 0.886382 9 1 0 -1.111671 2.288544 -0.753619 10 6 0 -2.808536 0.986475 -0.277625 11 1 0 -3.407734 1.614782 -0.960851 12 1 0 -3.429773 0.823495 0.623588 13 6 0 -2.511664 -0.368194 -0.944911 14 1 0 -3.453067 -0.806699 -1.323952 15 1 0 -1.867814 -0.199582 -1.830384 16 6 0 -1.820690 -1.376860 -0.006048 17 1 0 -2.585364 -1.921675 0.579289 18 1 0 -1.297455 -2.144398 -0.612554 19 6 0 2.065691 1.308977 0.396996 20 1 0 2.560485 1.611827 1.341357 21 1 0 1.882945 2.243992 -0.167316 22 6 0 2.980056 0.353654 -0.406302 23 1 0 3.640752 0.938433 -1.069896 24 1 0 3.641058 -0.196909 0.288655 25 6 0 2.160283 -0.651806 -1.236798 26 1 0 1.479527 -0.092695 -1.908967 27 1 0 2.835333 -1.231839 -1.891106 28 6 0 1.327353 -1.622009 -0.368963 29 1 0 0.523375 -2.068171 -0.989163 30 1 0 1.962891 -2.463380 -0.038964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344192 0.000000 3 C 1.535882 2.116603 0.000000 4 H 2.207380 2.781527 1.106876 0.000000 5 C 2.115230 1.537046 1.583768 2.225136 0.000000 6 H 2.922578 2.244025 2.250416 2.399333 1.099653 7 C 1.471873 2.646187 2.661216 3.185811 3.557291 8 H 2.144142 3.190307 3.331110 3.548925 4.224916 9 H 2.122355 2.924343 3.447874 4.146750 4.034064 10 C 2.455396 3.755973 2.864346 3.320864 4.171864 11 H 3.386081 4.630115 3.945909 4.422525 5.177254 12 H 2.903931 4.241860 3.020279 3.097405 4.511858 13 C 2.758453 3.813129 2.542333 3.249299 3.742431 14 H 3.838298 4.906986 3.459631 4.012180 4.710952 15 H 2.938670 3.744859 2.999398 3.927701 3.799802 16 C 2.573217 3.354811 1.521878 2.164033 2.722696 17 H 3.383181 4.226135 2.159278 2.268384 3.466243 18 H 3.243247 3.685927 2.170725 2.919214 2.777960 19 C 2.656980 1.471304 3.576582 4.202049 2.645830 20 H 3.286193 2.135327 4.133196 4.515725 3.170123 21 H 2.930769 2.136305 4.162934 4.845027 3.525294 22 C 3.671246 2.437103 4.188199 4.948261 2.883279 23 H 4.493159 3.342085 5.180205 5.980289 3.959882 24 H 4.288086 2.968892 4.558512 5.157185 3.059746 25 C 3.549242 2.650144 3.710597 4.651514 2.550642 26 H 3.324933 2.751095 3.727488 4.778156 2.981856 27 H 4.635804 3.743567 4.673136 5.603520 3.476159 28 C 3.172547 2.505351 2.697521 3.538415 1.530787 29 H 3.412488 3.152017 2.732803 3.652806 2.176992 30 H 4.124968 3.348604 3.455278 4.090129 2.167623 6 7 8 9 10 6 H 0.000000 7 C 4.385296 0.000000 8 H 4.876888 1.107777 0.000000 9 H 4.956197 1.110265 1.770382 0.000000 10 C 5.024295 1.544448 2.191152 2.191188 0.000000 11 H 6.076484 2.179600 2.642153 2.401834 1.104810 12 H 5.188109 2.177206 2.397533 3.068658 1.106654 13 C 4.667070 2.560146 3.493812 3.009125 1.539004 14 H 5.580514 3.507094 4.334384 3.922747 2.173866 15 H 4.842450 2.771108 3.836224 2.814596 2.168583 16 C 3.472045 3.131692 3.984838 3.807460 2.575838 17 H 3.974045 3.839151 4.517683 4.655573 3.039974 18 H 3.527889 3.956851 4.906153 4.439076 3.492551 19 C 3.106956 3.620887 4.021340 3.518394 4.931248 20 H 3.278604 4.260274 4.417952 4.281542 5.642566 21 H 4.125662 3.451438 3.784112 3.051797 4.858344 22 C 3.307458 4.736517 5.348063 4.539456 5.824502 23 H 4.408744 5.355218 5.937908 4.950592 6.497947 24 H 3.113383 5.513424 6.053154 5.463721 6.581667 25 C 3.256176 4.592205 5.450469 4.425472 5.319129 26 H 3.906948 4.056947 4.994554 3.703976 4.713106 27 H 4.046356 5.641248 6.529782 5.409789 6.275149 28 C 2.185193 4.430450 5.295025 4.624848 4.890614 29 H 2.944734 4.459446 5.438064 4.659380 4.575891 30 H 2.304945 5.458790 6.267156 5.704774 5.892790 11 12 13 14 15 11 H 0.000000 12 H 1.771177 0.000000 13 C 2.176095 2.173301 0.000000 14 H 2.448973 2.539879 1.105531 0.000000 15 H 2.533646 3.083567 1.107716 1.771466 0.000000 16 C 3.518562 2.797704 1.541530 2.174077 2.171729 17 H 3.943964 2.872446 2.177595 2.370318 3.047459 18 H 4.325046 3.857877 2.177078 2.634804 2.364472 19 C 5.647623 5.521518 5.056263 6.155846 4.765442 20 H 6.396859 6.084394 5.905438 7.008277 5.740294 21 H 5.386733 5.555926 5.171147 6.254403 4.775463 22 C 6.534664 6.509020 5.565084 6.601029 5.082905 23 H 7.081702 7.271412 6.290876 7.309741 5.676066 24 H 7.384373 7.151927 6.277501 7.300614 5.902373 25 C 6.018004 6.073407 4.689639 5.616163 4.096634 26 H 5.263053 5.599506 4.115205 5.018220 3.349969 27 H 6.924197 7.056885 5.498322 6.328221 4.815478 28 C 5.766125 5.440211 4.079438 4.942585 3.790533 29 H 5.386888 5.156557 3.478986 4.185151 3.149137 30 H 6.806239 6.350067 5.023165 5.807615 4.796693 16 17 18 19 20 16 C 0.000000 17 H 1.106422 0.000000 18 H 1.109387 1.768843 0.000000 19 C 4.741321 5.665920 4.925012 0.000000 20 H 5.471969 6.288572 5.728062 1.108312 0.000000 21 H 5.182035 6.154347 5.437936 1.107293 1.770533 22 C 5.118794 6.092816 4.957813 1.547254 2.193936 23 H 6.026583 7.047308 5.839426 2.184009 2.726643 24 H 5.595519 6.467427 5.384589 2.182021 2.355281 25 C 4.229491 5.237547 3.817520 2.553997 3.454139 26 H 4.020151 5.104892 3.688062 2.761474 3.826025 27 H 5.025239 5.996889 4.421243 3.504783 4.314023 28 C 3.178361 4.037119 2.687349 3.118095 3.860505 29 H 2.634211 3.485076 1.860932 3.962992 4.808693 30 H 3.936635 4.621937 3.325749 3.798857 4.343929 21 22 23 24 25 21 H 0.000000 22 C 2.198670 0.000000 23 H 2.368338 1.104012 0.000000 24 H 3.042511 1.105897 1.770498 0.000000 25 C 3.099412 1.540357 2.179107 2.174082 0.000000 26 H 2.942143 2.169981 2.537353 3.084253 1.108082 27 H 3.994984 2.177010 2.456250 2.543940 1.104649 28 C 3.910922 2.576056 3.521219 2.795819 1.545381 29 H 4.595500 3.498606 4.331770 3.854139 2.178733 30 H 4.709801 3.017490 3.930696 2.839097 2.180727 26 27 28 29 30 26 H 0.000000 27 H 1.770925 0.000000 28 C 2.175677 2.177878 0.000000 29 H 2.379658 2.618798 1.109094 0.000000 30 H 3.057892 2.389200 1.104859 1.769540 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): 1.7096272 0.7275882 0.6211886 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 420.9794733504 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000039 -0.000107 0.000022 Rot= 1.000000 -0.000033 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) = 0.130932986112E-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=2.05D-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=7.18D-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 -0.000254251 0.000226271 0.000297035 2 6 -0.000208922 0.000294212 -0.000435723 3 6 -0.000018354 0.000039025 -0.000135799 4 1 -0.000045065 -0.000039366 -0.000041130 5 6 0.000029454 0.000350339 0.000206757 6 1 -0.000006485 0.000088987 0.000040524 7 6 -0.000794889 0.000247546 0.001463767 8 1 -0.000100989 -0.000091712 0.000189601 9 1 -0.000110104 0.000121531 0.000200274 10 6 -0.000334668 -0.000152739 0.000611804 11 1 -0.000050404 0.000004345 0.000096448 12 1 -0.000019903 -0.000112664 0.000018745 13 6 0.000629931 0.000650428 -0.000562882 14 1 0.000093055 0.000045085 -0.000108405 15 1 0.000063767 0.000151603 0.000000380 16 6 0.000853333 0.000206382 -0.001180387 17 1 0.000098676 -0.000066034 -0.000185418 18 1 0.000138118 0.000112460 -0.000130952 19 6 -0.000349543 0.000255726 -0.001291878 20 1 -0.000043016 0.000125607 -0.000156950 21 1 -0.000047960 -0.000058715 -0.000196592 22 6 -0.000060113 -0.000442546 -0.000125866 23 1 0.000021621 -0.000087698 -0.000018965 24 1 -0.000041202 0.000009330 0.000045671 25 6 0.000240632 -0.001038572 0.000300623 26 1 0.000029521 -0.000132466 -0.000012994 27 1 0.000033960 -0.000114660 0.000071100 28 6 0.000214836 -0.000494090 0.000828013 29 1 0.000024804 -0.000081624 0.000089387 30 1 0.000014161 -0.000015992 0.000123811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463767 RMS 0.000366791 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 = 0.008191662 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 11.04838 # 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 -0.528188 0.764198 0.602719 2 6 0 0.804530 0.600422 0.664421 3 6 0 -0.842062 -0.700504 0.942343 4 1 0 -1.191479 -0.825087 1.984951 5 6 0 0.723385 -0.922742 0.854005 6 1 0 1.151273 -1.308211 1.790914 7 6 0 -1.524153 1.739221 0.129523 8 1 0 -1.750162 2.500186 0.902217 9 1 0 -1.119358 2.298792 -0.739679 10 6 0 -2.810689 0.985606 -0.273694 11 1 0 -3.411680 1.615604 -0.953721 12 1 0 -3.432074 0.814891 0.625972 13 6 0 -2.507672 -0.363979 -0.948508 14 1 0 -3.446543 -0.803582 -1.332421 15 1 0 -1.862285 -0.187823 -1.831399 16 6 0 -1.815294 -1.375433 -0.013654 17 1 0 -2.579058 -1.927393 0.565971 18 1 0 -1.286460 -2.136765 -0.623482 19 6 0 2.063319 1.310604 0.388603 20 1 0 2.557604 1.621977 1.330447 21 1 0 1.878841 2.240741 -0.183235 22 6 0 2.979670 0.350876 -0.407168 23 1 0 3.642558 0.932041 -1.071739 24 1 0 3.638421 -0.196374 0.292563 25 6 0 2.161951 -0.658532 -1.234822 26 1 0 1.481697 -0.102792 -1.910271 27 1 0 2.838304 -1.240871 -1.885723 28 6 0 1.328853 -1.625237 -0.363602 29 1 0 0.525375 -2.074669 -0.982431 30 1 0 1.964345 -2.464922 -0.029233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344160 0.000000 3 C 1.535973 2.116817 0.000000 4 H 2.208245 2.785665 1.106637 0.000000 5 C 2.115501 1.537060 1.583609 2.226046 0.000000 6 H 2.920150 2.243234 2.250059 2.399906 1.099761 7 C 1.471914 2.646837 2.660486 3.182603 3.558420 8 H 2.143963 3.192508 3.327263 3.541452 4.223411 9 H 2.122850 2.925287 3.449908 4.145773 4.039036 10 C 2.454981 3.754762 2.863076 3.316915 4.171711 11 H 3.385546 4.628759 3.944915 4.418378 5.177822 12 H 2.904421 4.242203 3.017395 3.091378 4.509901 13 C 2.756346 3.808187 2.542209 3.248102 3.741790 14 H 3.836600 4.902064 3.459553 4.011326 4.709879 15 H 2.934466 3.736623 2.999558 3.926909 3.799630 16 C 2.571882 3.350711 1.522052 2.164821 2.720781 17 H 3.384092 4.224714 2.159646 2.270233 3.463873 18 H 3.239464 3.677380 2.170747 2.921206 2.774219 19 C 2.657126 1.471389 3.576650 4.207519 2.645725 20 H 3.284431 2.135517 4.135489 4.524613 3.172846 21 H 2.931159 2.136191 4.161870 4.850485 3.523999 22 C 3.673660 2.437584 4.187149 4.950113 2.881577 23 H 4.497455 3.343446 5.180110 5.983207 3.958571 24 H 4.287135 2.967171 4.555336 5.156297 3.056185 25 C 3.554935 2.652298 3.710243 4.651900 2.549995 26 H 3.332631 2.753563 3.727536 4.779157 2.981372 27 H 4.641758 3.745642 4.672799 5.603048 3.475658 28 C 3.176756 2.507051 2.696942 3.536668 1.530575 29 H 3.417874 3.153754 2.731844 3.648890 2.176842 30 H 4.127868 3.350024 3.454424 4.087202 2.167581 6 7 8 9 10 6 H 0.000000 7 C 4.382348 0.000000 8 H 4.869498 1.107792 0.000000 9 H 4.956828 1.110176 1.770394 0.000000 10 C 5.022086 1.544569 2.191218 2.191392 0.000000 11 H 6.074723 2.179784 2.643413 2.401520 1.104774 12 H 5.183794 2.177386 2.396947 3.068488 1.106644 13 C 4.667321 2.559865 3.493200 3.010211 1.539017 14 H 5.581200 3.506952 4.334306 3.923246 2.174031 15 H 4.843342 2.770027 3.835443 2.815501 2.168606 16 C 3.472968 3.131506 3.982899 3.809379 2.575448 17 H 3.974827 3.840231 4.517033 4.657906 3.040436 18 H 3.529639 3.955602 4.903478 4.440224 3.492109 19 C 3.107491 3.622264 4.027598 3.518376 4.929525 20 H 3.282651 4.256372 4.417180 4.273587 5.638865 21 H 4.125734 3.453941 3.796733 3.049950 4.855434 22 C 3.305628 4.743413 5.357737 4.550492 5.826574 23 H 4.406815 5.365582 5.952900 4.965291 6.502626 24 H 3.109203 5.515912 6.056397 5.470634 6.580938 25 C 3.255554 4.604131 5.463430 4.444989 5.324858 26 H 3.906532 4.072948 5.013033 3.728723 4.720972 27 H 4.045772 5.654485 6.543863 5.431917 6.282274 28 C 2.184945 4.438739 5.301109 4.640385 4.894936 29 H 2.944597 4.470209 5.446033 4.678808 4.582239 30 H 2.304778 5.465312 6.270364 5.718997 5.896342 11 12 13 14 15 11 H 0.000000 12 H 1.771154 0.000000 13 C 2.176237 2.173302 0.000000 14 H 2.448896 2.540663 1.105496 0.000000 15 H 2.534422 3.083561 1.107724 1.771444 0.000000 16 C 3.518306 2.796537 1.541550 2.174197 2.171824 17 H 3.944053 2.872517 2.177845 2.370522 3.047499 18 H 4.325031 3.857080 2.177102 2.635514 2.364110 19 C 5.645395 5.522809 5.048371 6.147381 4.752270 20 H 6.391386 6.084727 5.898701 7.001713 5.727832 21 H 5.382756 5.558208 5.158653 6.240854 4.755039 22 C 6.538166 6.511002 5.560125 6.594323 5.075742 23 H 7.088262 7.276425 6.286507 7.303129 5.668728 24 H 7.385148 7.150225 6.272384 7.294244 5.896529 25 C 6.026282 6.076730 4.687655 5.611219 4.095357 26 H 5.273804 5.605338 4.111966 5.011244 3.345992 27 H 6.934723 7.060624 5.497888 6.324292 4.817406 28 C 5.772690 5.440580 4.080663 4.941471 3.795253 29 H 5.396234 5.157317 3.482382 4.185008 3.159408 30 H 6.812269 6.348842 5.025730 5.808275 4.803757 16 17 18 19 20 16 C 0.000000 17 H 1.106328 0.000000 18 H 1.109586 1.769024 0.000000 19 C 4.735002 5.662840 4.912198 0.000000 20 H 5.469306 6.290290 5.720385 1.108305 0.000000 21 H 5.172244 6.148782 5.419918 1.107333 1.770542 22 C 5.111426 6.085801 4.943179 1.547265 2.193888 23 H 6.019313 7.040381 5.823549 2.184011 2.724635 24 H 5.588108 6.459739 5.372030 2.182007 2.356220 25 C 4.221809 5.227814 3.801374 2.553965 3.455122 26 H 4.010850 5.094181 3.668183 2.760580 3.825527 27 H 5.017840 5.985811 4.405628 3.504738 4.314909 28 C 3.173409 4.028297 2.677510 3.118400 3.863164 29 H 2.627963 3.472283 1.848093 3.962964 4.810879 30 H 3.933560 4.613645 3.320926 3.799866 4.347807 21 22 23 24 25 21 H 0.000000 22 C 2.198536 0.000000 23 H 2.369142 1.104005 0.000000 24 H 3.043360 1.105920 1.770496 0.000000 25 C 3.097059 1.540318 2.179155 2.174042 0.000000 26 H 2.938116 2.170037 2.538373 3.084266 1.108073 27 H 3.992575 2.177101 2.455797 2.544816 1.104647 28 C 3.909068 2.575291 3.520562 2.793977 1.545184 29 H 4.592750 3.498252 4.331872 3.852877 2.178882 30 H 4.708959 3.017025 3.929704 2.837674 2.180719 26 27 28 29 30 26 H 0.000000 27 H 1.770935 0.000000 28 C 2.175635 2.177850 0.000000 29 H 2.379861 2.619313 1.109286 0.000000 30 H 3.057926 2.389281 1.104863 1.769609 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): 1.7096232 0.7278873 0.6210676 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 420.9948504350 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000040 -0.000097 0.000024 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) = 0.128882709699E-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=2.78D-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 -0.000244348 0.000196944 0.000283784 2 6 -0.000203533 0.000262511 -0.000419157 3 6 -0.000019658 0.000018680 -0.000138661 4 1 -0.000041718 -0.000039729 -0.000040062 5 6 0.000028863 0.000316768 0.000186705 6 1 -0.000007258 0.000083796 0.000037701 7 6 -0.000741455 0.000223603 0.001395223 8 1 -0.000093093 -0.000089496 0.000178952 9 1 -0.000103166 0.000112728 0.000192622 10 6 -0.000313570 -0.000124927 0.000576142 11 1 -0.000045894 0.000006166 0.000090452 12 1 -0.000019055 -0.000103443 0.000016037 13 6 0.000577409 0.000638013 -0.000523726 14 1 0.000086056 0.000046350 -0.000101269 15 1 0.000057990 0.000143972 0.000001823 16 6 0.000779860 0.000209670 -0.001112976 17 1 0.000090761 -0.000058175 -0.000174428 18 1 0.000125050 0.000106297 -0.000122525 19 6 -0.000356060 0.000246670 -0.001243719 20 1 -0.000044173 0.000120829 -0.000153343 21 1 -0.000049664 -0.000058567 -0.000187514 22 6 -0.000058285 -0.000389344 -0.000125277 23 1 0.000018370 -0.000079441 -0.000019174 24 1 -0.000037765 0.000014911 0.000042317 25 6 0.000261307 -0.000993609 0.000298445 26 1 0.000031238 -0.000129614 -0.000012496 27 1 0.000036758 -0.000108818 0.000071169 28 6 0.000239130 -0.000479120 0.000797519 29 1 0.000028851 -0.000079828 0.000085509 30 1 0.000017051 -0.000013798 0.000119927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395223 RMS 0.000348341 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 = 0.008557657 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 11.22378 # 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 -0.529831 0.765401 0.604678 2 6 0 0.803129 0.602119 0.661565 3 6 0 -0.842149 -0.700389 0.941397 4 1 0 -1.194929 -0.828399 1.982211 5 6 0 0.723564 -0.920623 0.855250 6 1 0 1.150818 -1.301628 1.794408 7 6 0 -1.529177 1.740646 0.139010 8 1 0 -1.758076 2.494274 0.918040 9 1 0 -1.126911 2.308890 -0.725614 10 6 0 -2.812817 0.984871 -0.269793 11 1 0 -3.415473 1.616595 -0.946682 12 1 0 -3.434406 0.806557 0.628243 13 6 0 -2.503819 -0.359631 -0.952034 14 1 0 -3.440210 -0.800201 -1.340768 15 1 0 -1.856940 -0.176051 -1.832326 16 6 0 -1.810104 -1.373917 -0.021205 17 1 0 -2.572988 -1.932765 0.552786 18 1 0 -1.275941 -2.129172 -0.634275 19 6 0 2.060787 1.312251 0.380097 20 1 0 2.554516 1.632295 1.319313 21 1 0 1.874392 2.237370 -0.199293 22 6 0 2.979282 0.348303 -0.408072 23 1 0 3.644197 0.925952 -1.073675 24 1 0 3.635930 -0.195387 0.296430 25 6 0 2.163841 -0.665308 -1.232758 26 1 0 1.484087 -0.113158 -1.911634 27 1 0 2.841660 -1.249931 -1.880076 28 6 0 1.330587 -1.628529 -0.358170 29 1 0 0.527760 -2.081367 -0.975685 30 1 0 1.966108 -2.466394 -0.019301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344127 0.000000 3 C 1.536053 2.117019 0.000000 4 H 2.209106 2.789753 1.106406 0.000000 5 C 2.115765 1.537071 1.583471 2.226918 0.000000 6 H 2.917644 2.242426 2.249674 2.400363 1.099877 7 C 1.471952 2.647444 2.659789 3.179481 3.559521 8 H 2.143778 3.194652 3.323453 3.534084 4.221848 9 H 2.123333 2.926156 3.451923 4.144819 4.043902 10 C 2.454566 3.753531 2.861925 3.313160 4.171645 11 H 3.384994 4.627334 3.944015 4.414434 5.178423 12 H 2.904962 4.242594 3.014755 3.085704 4.508148 13 C 2.754211 3.803231 2.542113 3.246956 3.741254 14 H 3.834864 4.897118 3.459503 4.010520 4.708929 15 H 2.930280 3.728405 2.999711 3.926131 3.799533 16 C 2.570508 3.346622 1.522228 2.165573 2.719029 17 H 3.384861 4.223225 2.159994 2.271987 3.461671 18 H 3.235775 3.669017 2.170792 2.923110 2.770793 19 C 2.657214 1.471467 3.576704 4.212937 2.645687 20 H 3.282591 2.135709 4.137822 4.533518 3.175710 21 H 2.931442 2.136054 4.160672 4.855783 3.522696 22 C 3.676072 2.438071 4.186186 4.951981 2.880003 23 H 4.501683 3.344786 5.180038 5.986094 3.957358 24 H 4.286222 2.965486 4.552384 5.155556 3.052888 25 C 3.560754 2.654500 3.710008 4.652307 2.549385 26 H 3.340593 2.756207 3.727734 4.780243 2.980946 27 H 4.647851 3.747752 4.672596 5.602589 3.475167 28 C 3.181059 2.508757 2.696498 3.534943 1.530358 29 H 3.423468 3.155552 2.731108 3.645097 2.176691 30 H 4.130806 3.351398 3.453697 4.084266 2.167524 6 7 8 9 10 6 H 0.000000 7 C 4.379286 0.000000 8 H 4.861950 1.107808 0.000000 9 H 4.957257 1.110088 1.770405 0.000000 10 C 5.019901 1.544683 2.191284 2.191592 0.000000 11 H 6.072941 2.179961 2.644707 2.401179 1.104739 12 H 5.179639 2.177559 2.396341 3.068300 1.106633 13 C 4.667619 2.559583 3.492575 3.011336 1.539031 14 H 5.581961 3.506807 4.334207 3.923801 2.174187 15 H 4.844247 2.768993 3.834700 2.816502 2.168628 16 C 3.474008 3.131308 3.980929 3.811301 2.575095 17 H 3.975762 3.841184 4.516212 4.660159 3.040848 18 H 3.531641 3.954439 4.900856 4.441503 3.491718 19 C 3.108164 3.623464 4.033644 3.518140 4.927632 20 H 3.286943 4.252223 4.416161 4.265256 5.634952 21 H 4.125883 3.456221 3.809102 3.047942 4.852180 22 C 3.304008 4.750171 5.367152 4.561311 5.828615 23 H 4.405105 5.375698 5.967505 4.979672 6.507129 24 H 3.105397 5.518273 6.059371 5.477284 6.580271 25 C 3.254974 4.616140 5.476343 4.464538 5.330809 26 H 3.906184 4.089192 5.031638 3.753701 4.729133 27 H 4.045176 5.667846 6.557904 5.454132 6.289711 28 C 2.184667 4.447109 5.307171 4.655919 4.899538 29 H 2.944419 4.481218 5.454148 4.698386 4.589069 30 H 2.304542 5.471861 6.273466 5.733148 5.900178 11 12 13 14 15 11 H 0.000000 12 H 1.771132 0.000000 13 C 2.176375 2.173306 0.000000 14 H 2.448840 2.541399 1.105462 0.000000 15 H 2.535146 3.083556 1.107731 1.771422 0.000000 16 C 3.518079 2.795462 1.541577 2.174315 2.171920 17 H 3.944128 2.872564 2.178077 2.370722 3.047545 18 H 4.325039 3.856349 2.177138 2.636163 2.363803 19 C 5.642907 5.523989 5.040376 6.138795 4.739035 20 H 6.385589 6.084949 5.891819 6.994985 5.715233 21 H 5.378348 5.560159 5.145849 6.226941 4.734367 22 C 6.541526 6.513013 5.555309 6.587782 5.068776 23 H 7.094509 7.281304 6.282166 7.296559 5.661490 24 H 7.385858 7.148682 6.267548 7.288209 5.890977 25 C 6.034705 6.080303 4.686074 5.606715 4.094574 26 H 5.284777 5.611455 4.109133 5.004660 3.342560 27 H 6.945496 7.064688 5.498003 6.320997 4.819994 28 C 5.779469 5.441306 4.082333 4.940864 3.800416 29 H 5.406001 5.158628 3.486460 4.185625 3.170309 30 H 6.818522 6.347997 5.028786 5.809540 4.811281 16 17 18 19 20 16 C 0.000000 17 H 1.106241 0.000000 18 H 1.109772 1.769186 0.000000 19 C 4.728672 5.659666 4.899602 0.000000 20 H 5.466645 6.291940 5.712928 1.108297 0.000000 21 H 5.162230 6.142869 5.401898 1.107377 1.770550 22 C 5.104305 6.078998 4.929095 1.547268 2.193837 23 H 6.012195 7.033564 5.808150 2.184002 2.722630 24 H 5.581139 6.452508 5.360244 2.181982 2.357153 25 C 4.214526 5.218445 3.785919 2.553951 3.456107 26 H 4.001866 5.083719 3.648796 2.759784 3.825107 27 H 5.010956 5.975240 4.390868 3.504700 4.315759 28 C 3.168961 4.019987 2.668495 3.118721 3.865867 29 H 2.622427 3.460194 1.836351 3.962948 4.813111 30 H 3.931066 4.606021 3.317046 3.800874 4.351708 21 22 23 24 25 21 H 0.000000 22 C 2.198396 0.000000 23 H 2.369931 1.104000 0.000000 24 H 3.044186 1.105943 1.770496 0.000000 25 C 3.094733 1.540279 2.179190 2.174003 0.000000 26 H 2.934183 2.170081 2.539291 3.084273 1.108064 27 H 3.990227 2.177175 2.455365 2.545606 1.104646 28 C 3.907192 2.574598 3.519959 2.792312 1.544996 29 H 4.589956 3.497920 4.331945 3.851743 2.179007 30 H 4.708100 3.016651 3.928829 2.836453 2.180708 26 27 28 29 30 26 H 0.000000 27 H 1.770947 0.000000 28 C 2.175583 2.177815 0.000000 29 H 2.380002 2.619799 1.109467 0.000000 30 H 3.057939 2.389322 1.104869 1.769678 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): 1.7096282 0.7281448 0.6209220 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 421.0065080028 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.126937921111E-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=1.27D-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 -0.000234077 0.000170647 0.000269838 2 6 -0.000197571 0.000233644 -0.000402654 3 6 -0.000020606 0.000001401 -0.000140368 4 1 -0.000038496 -0.000039685 -0.000038901 5 6 0.000027982 0.000285876 0.000167425 6 1 -0.000007900 0.000078782 0.000034875 7 6 -0.000690533 0.000201193 0.001326311 8 1 -0.000085629 -0.000087095 0.000168365 9 1 -0.000096563 0.000104220 0.000184802 10 6 -0.000293606 -0.000100304 0.000541719 11 1 -0.000041738 0.000007662 0.000084721 12 1 -0.000018178 -0.000094784 0.000013577 13 6 0.000527872 0.000622690 -0.000485933 14 1 0.000079431 0.000047128 -0.000094377 15 1 0.000052583 0.000136349 0.000003157 16 6 0.000710710 0.000210954 -0.001046664 17 1 0.000083225 -0.000050941 -0.000163659 18 1 0.000112869 0.000100198 -0.000114337 19 6 -0.000358874 0.000236375 -0.001193526 20 1 -0.000045009 0.000115646 -0.000149352 21 1 -0.000050619 -0.000058295 -0.000178213 22 6 -0.000055687 -0.000341207 -0.000123286 23 1 0.000015549 -0.000071831 -0.000019107 24 1 -0.000034640 0.000019618 0.000039093 25 6 0.000278370 -0.000947552 0.000294998 26 1 0.000032761 -0.000126284 -0.000011857 27 1 0.000038967 -0.000102903 0.000070894 28 6 0.000257991 -0.000462234 0.000765225 29 1 0.000032155 -0.000077558 0.000081583 30 1 0.000019263 -0.000011709 0.000115655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326311 RMS 0.000330223 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 = 0.008962905 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 11.39918 # 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 -0.531491 0.766489 0.606643 2 6 0 0.801694 0.603707 0.658669 3 6 0 -0.842250 -0.700386 0.940388 4 1 0 -1.198299 -0.831880 1.979417 5 6 0 0.723745 -0.918602 0.856427 6 1 0 1.150291 -1.295108 1.797862 7 6 0 -1.534118 1.741992 0.148522 8 1 0 -1.765799 2.488232 0.933839 9 1 0 -1.134337 2.318836 -0.711437 10 6 0 -2.814923 0.984263 -0.265923 11 1 0 -3.419124 1.617744 -0.939730 12 1 0 -3.436769 0.798485 0.630407 13 6 0 -2.500103 -0.355161 -0.955486 14 1 0 -3.434066 -0.796570 -1.348990 15 1 0 -1.851775 -0.164276 -1.833163 16 6 0 -1.805117 -1.372319 -0.028694 17 1 0 -2.567151 -1.937802 0.539743 18 1 0 -1.265887 -2.121626 -0.644930 19 6 0 2.058105 1.313910 0.371488 20 1 0 2.551226 1.642758 1.307967 21 1 0 1.869625 2.233877 -0.215472 22 6 0 2.978896 0.345924 -0.409006 23 1 0 3.645686 0.920152 -1.075688 24 1 0 3.633579 -0.193973 0.300262 25 6 0 2.165949 -0.672125 -1.230609 26 1 0 1.486704 -0.123773 -1.913049 27 1 0 2.845391 -1.259010 -1.874172 28 6 0 1.332540 -1.631875 -0.352676 29 1 0 0.530507 -2.088237 -0.968934 30 1 0 1.968154 -2.467797 -0.009189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344094 0.000000 3 C 1.536125 2.117210 0.000000 4 H 2.209961 2.793789 1.106184 0.000000 5 C 2.116020 1.537078 1.583354 2.227752 0.000000 6 H 2.915060 2.241602 2.249261 2.400711 1.099999 7 C 1.471985 2.648011 2.659124 3.176439 3.560595 8 H 2.143588 3.196744 3.319679 3.526816 4.220229 9 H 2.123803 2.926957 3.453917 4.143887 4.048663 10 C 2.454151 3.752281 2.860885 3.309592 4.171659 11 H 3.384424 4.625847 3.943203 4.410685 5.179053 12 H 2.905552 4.243031 3.012346 3.080368 4.506590 13 C 2.752050 3.798262 2.542045 3.245861 3.740815 14 H 3.833092 4.892151 3.459481 4.009762 4.708094 15 H 2.926111 3.720205 2.999856 3.925365 3.799501 16 C 2.569100 3.342546 1.522408 2.166290 2.717433 17 H 3.385495 4.221674 2.160323 2.273649 3.459632 18 H 3.232179 3.660834 2.170858 2.924929 2.767667 19 C 2.657250 1.471540 3.576744 4.218296 2.645711 20 H 3.280678 2.135902 4.140184 4.542424 3.178701 21 H 2.931630 2.135896 4.159348 4.860922 3.521382 22 C 3.678482 2.438563 4.185306 4.953861 2.878550 23 H 4.505847 3.346106 5.179989 5.988946 3.956239 24 H 4.285343 2.963836 4.549644 5.154952 3.049842 25 C 3.566691 2.656749 3.709891 4.652736 2.548808 26 H 3.348809 2.759022 3.728085 4.781417 2.980580 27 H 4.654075 3.749893 4.672526 5.602143 3.474684 28 C 3.185444 2.510467 2.696182 3.533241 1.530138 29 H 3.429248 3.157404 2.730586 3.641425 2.176541 30 H 4.133773 3.352731 3.453087 4.081323 2.167453 6 7 8 9 10 6 H 0.000000 7 C 4.376111 0.000000 8 H 4.854253 1.107823 0.000000 9 H 4.957489 1.110002 1.770416 0.000000 10 C 5.017735 1.544791 2.191349 2.191788 0.000000 11 H 6.071134 2.180132 2.646033 2.400811 1.104705 12 H 5.175635 2.177728 2.395716 3.068095 1.106622 13 C 4.667955 2.559299 3.491938 3.012496 1.539047 14 H 5.582790 3.506657 4.334091 3.924408 2.174337 15 H 4.845154 2.768003 3.833991 2.817593 2.168649 16 C 3.475155 3.131098 3.978928 3.813228 2.574775 17 H 3.976844 3.842017 4.515224 4.662335 3.041209 18 H 3.533876 3.953360 4.898286 4.442908 3.491376 19 C 3.108962 3.624505 4.039494 3.517711 4.925583 20 H 3.291455 4.247847 4.414919 4.256578 5.630835 21 H 4.126099 3.458310 3.821246 3.045815 4.848615 22 C 3.302582 4.756799 5.376323 4.571929 5.830634 23 H 4.403597 5.385582 5.981743 4.993759 6.511475 24 H 3.101939 5.520514 6.062089 5.483682 6.579665 25 C 3.254429 4.628224 5.489201 4.484114 5.336978 26 H 3.905901 4.105669 5.050358 3.778897 4.737591 27 H 4.044564 5.681320 6.571896 5.476419 6.297451 28 C 2.184363 4.455548 5.313201 4.671435 4.904402 29 H 2.944205 4.492442 5.462383 4.718083 4.596345 30 H 2.304242 5.478422 6.276458 5.747213 5.904275 11 12 13 14 15 11 H 0.000000 12 H 1.771109 0.000000 13 C 2.176511 2.173315 0.000000 14 H 2.448802 2.542089 1.105429 0.000000 15 H 2.535823 3.083552 1.107738 1.771402 0.000000 16 C 3.517880 2.794475 1.541610 2.174429 2.172016 17 H 3.944187 2.872581 2.178293 2.370921 3.047596 18 H 4.325069 3.855679 2.177185 2.636754 2.363553 19 C 5.640181 5.525065 5.032288 6.130099 4.725747 20 H 6.379487 6.085062 5.884797 6.988095 5.702499 21 H 5.373549 5.561805 5.132763 6.212697 4.713478 22 C 6.544757 6.515056 5.550639 6.581409 5.062006 23 H 7.100469 7.286065 6.277866 7.290043 5.654364 24 H 7.386509 7.147293 6.262982 7.282497 5.885702 25 C 6.043273 6.084121 4.684891 5.602648 4.094275 26 H 5.295977 5.617857 4.106714 4.998479 3.339680 27 H 6.956510 7.069069 5.498657 6.318326 4.823224 28 C 5.786446 5.442372 4.084426 4.940739 3.805988 29 H 5.416155 5.160459 3.491180 4.186966 3.181790 30 H 6.824977 6.347509 5.032299 5.811372 4.819227 16 17 18 19 20 16 C 0.000000 17 H 1.106159 0.000000 18 H 1.109944 1.769330 0.000000 19 C 4.722336 5.656406 4.887222 0.000000 20 H 5.463980 6.293518 5.705677 1.108289 0.000000 21 H 5.152015 6.136630 5.383890 1.107424 1.770557 22 C 5.097428 6.072410 4.915552 1.547263 2.193781 23 H 6.005237 7.026867 5.793231 2.183982 2.720628 24 H 5.574596 6.445722 5.349206 2.181949 2.358080 25 C 4.207640 5.209445 3.771150 2.553954 3.457093 26 H 3.993212 5.073522 3.629918 2.759083 3.824760 27 H 5.004582 5.965178 4.376956 3.504671 4.316573 28 C 3.165000 4.012180 2.660281 3.119055 3.868612 29 H 2.617581 3.448800 1.825685 3.962939 4.815383 30 H 3.929125 4.599044 3.314064 3.801883 4.355633 21 22 23 24 25 21 H 0.000000 22 C 2.198250 0.000000 23 H 2.370705 1.103998 0.000000 24 H 3.044991 1.105965 1.770497 0.000000 25 C 3.092436 1.540240 2.179213 2.173967 0.000000 26 H 2.930343 2.170115 2.540110 3.084274 1.108056 27 H 3.987940 2.177234 2.454953 2.546312 1.104648 28 C 3.905294 2.573975 3.519408 2.790819 1.544816 29 H 4.587113 3.497609 4.331990 3.850733 2.179109 30 H 4.707229 3.016369 3.928070 2.835433 2.180695 26 27 28 29 30 26 H 0.000000 27 H 1.770962 0.000000 28 C 2.175523 2.177772 0.000000 29 H 2.380081 2.620259 1.109638 0.000000 30 H 3.057929 2.389324 1.104878 1.769746 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): 1.7096471 0.7283605 0.6207524 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 421.0145569090 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000042 -0.000079 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) = 0.125096793494E-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=2.90D-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 -0.000223476 0.000147229 0.000255399 2 6 -0.000191063 0.000207491 -0.000386113 3 6 -0.000021222 -0.000012998 -0.000140865 4 1 -0.000035404 -0.000039272 -0.000037648 5 6 0.000026869 0.000257550 0.000148984 6 1 -0.000008403 0.000073935 0.000032051 7 6 -0.000641968 0.000180249 0.001257113 8 1 -0.000078573 -0.000084513 0.000157843 9 1 -0.000090273 0.000095992 0.000176824 10 6 -0.000274631 -0.000078752 0.000508455 11 1 -0.000037908 0.000008841 0.000079236 12 1 -0.000017266 -0.000086660 0.000011345 13 6 0.000481255 0.000604618 -0.000449460 14 1 0.000073168 0.000047443 -0.000087710 15 1 0.000047518 0.000128740 0.000004382 16 6 0.000645955 0.000210352 -0.000981544 17 1 0.000076111 -0.000044328 -0.000153148 18 1 0.000101577 0.000094208 -0.000106391 19 6 -0.000358251 0.000225067 -0.001141569 20 1 -0.000045537 0.000110126 -0.000145016 21 1 -0.000050884 -0.000057908 -0.000168744 22 6 -0.000052484 -0.000297944 -0.000119893 23 1 0.000013134 -0.000064853 -0.000018762 24 1 -0.000031831 0.000023488 0.000036016 25 6 0.000291895 -0.000900558 0.000290288 26 1 0.000034094 -0.000122500 -0.000011104 27 1 0.000040610 -0.000096938 0.000070294 28 6 0.000271487 -0.000443531 0.000731149 29 1 0.000034702 -0.000074821 0.000077592 30 1 0.000020800 -0.000009751 0.000110998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257113 RMS 0.000312382 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 = 0.009415944 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 11.57459 # 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 -0.533167 0.767470 0.608608 2 6 0 0.800228 0.605194 0.655734 3 6 0 -0.842365 -0.700488 0.939320 4 1 0 -1.201588 -0.835516 1.976573 5 6 0 0.723927 -0.916672 0.857536 6 1 0 1.149697 -1.288650 1.801269 7 6 0 -1.538980 1.743261 0.158051 8 1 0 -1.773338 2.482065 0.949602 9 1 0 -1.141643 2.328627 -0.697161 10 6 0 -2.817010 0.983775 -0.262079 11 1 0 -3.422641 1.619043 -0.932861 12 1 0 -3.439162 0.790663 0.632471 13 6 0 -2.496523 -0.350579 -0.958864 14 1 0 -3.428105 -0.792706 -1.357086 15 1 0 -1.846784 -0.152507 -1.833910 16 6 0 -1.800326 -1.370643 -0.036118 17 1 0 -2.561542 -1.942517 0.526846 18 1 0 -1.256280 -2.114132 -0.655444 19 6 0 2.055284 1.315574 0.362783 20 1 0 2.547740 1.653345 1.296423 21 1 0 1.864568 2.230258 -0.231757 22 6 0 2.978517 0.343727 -0.409962 23 1 0 3.647047 0.914624 -1.077764 24 1 0 3.631357 -0.192160 0.304065 25 6 0 2.168271 -0.678975 -1.228375 26 1 0 1.489553 -0.134616 -1.914514 27 1 0 2.849487 -1.268098 -1.868013 28 6 0 1.334694 -1.635263 -0.347133 29 1 0 0.533592 -2.095250 -0.962189 30 1 0 1.970452 -2.469134 0.001078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344059 0.000000 3 C 1.536188 2.117389 0.000000 4 H 2.210810 2.797772 1.105969 0.000000 5 C 2.116266 1.537082 1.583255 2.228551 0.000000 6 H 2.912405 2.240764 2.248822 2.400959 1.100128 7 C 1.472015 2.648543 2.658489 3.173475 3.561638 8 H 2.143394 3.198788 3.315940 3.519646 4.218557 9 H 2.124261 2.927697 3.455890 4.142976 4.053319 10 C 2.453737 3.751015 2.859952 3.306202 4.171747 11 H 3.383838 4.624299 3.942474 4.407123 5.179710 12 H 2.906186 4.243509 3.010157 3.075355 4.505215 13 C 2.749867 3.793282 2.542002 3.244813 3.740463 14 H 3.831288 4.887164 3.459485 4.009051 4.707365 15 H 2.921958 3.712022 2.999990 3.924609 3.799524 16 C 2.567663 3.338483 1.522589 2.166973 2.715983 17 H 3.386004 4.220064 2.160634 2.275222 3.457748 18 H 3.228676 3.652827 2.170941 2.926664 2.764821 19 C 2.657239 1.471606 3.576768 4.223591 2.645791 20 H 3.278697 2.136095 4.142568 4.551318 3.181808 21 H 2.931739 2.135718 4.157905 4.865902 3.520055 22 C 3.680892 2.439060 4.184505 4.955748 2.877209 23 H 4.509954 3.347407 5.179964 5.991763 3.955206 24 H 4.284494 2.962218 4.547102 5.154469 3.047030 25 C 3.572741 2.659041 3.709892 4.653187 2.548265 26 H 3.357275 2.762003 3.728595 4.782684 2.980277 27 H 4.660422 3.752064 4.672587 5.601712 3.474208 28 C 3.189901 2.512178 2.695988 3.531562 1.529913 29 H 3.435192 3.159298 2.730267 3.637871 2.176390 30 H 4.136762 3.354026 3.452585 4.078373 2.167368 6 7 8 9 10 6 H 0.000000 7 C 4.372829 0.000000 8 H 4.846417 1.107839 0.000000 9 H 4.957528 1.109918 1.770427 0.000000 10 C 5.015584 1.544892 2.191413 2.191980 0.000000 11 H 6.069301 2.180298 2.647390 2.400420 1.104672 12 H 5.171776 2.177892 2.395074 3.067874 1.106610 13 C 4.668322 2.559014 3.491290 3.013691 1.539065 14 H 5.583676 3.506503 4.333957 3.925064 2.174480 15 H 4.846054 2.767055 3.833315 2.818767 2.168670 16 C 3.476399 3.130879 3.976899 3.815159 2.574488 17 H 3.978064 3.842734 4.514079 4.664438 3.041522 18 H 3.536323 3.952363 4.895768 4.444433 3.491080 19 C 3.109873 3.625405 4.045170 3.517115 4.923392 20 H 3.296169 4.243260 4.413477 4.247579 5.626526 21 H 4.126372 3.460239 3.833194 3.043613 4.844771 22 C 3.301330 4.763309 5.385261 4.582361 5.832638 23 H 4.402272 5.395252 5.995636 5.007575 6.515685 24 H 3.098797 5.522640 6.064563 5.489840 6.579116 25 C 3.253912 4.640379 5.502004 4.503709 5.343360 26 H 3.905681 4.122373 5.069185 3.804301 4.746349 27 H 4.043926 5.694898 6.585832 5.498767 6.305485 28 C 2.184031 4.464038 5.319189 4.686917 4.909505 29 H 2.943958 4.503850 5.470712 4.737862 4.604029 30 H 2.303881 5.484982 6.279334 5.761179 5.908606 11 12 13 14 15 11 H 0.000000 12 H 1.771087 0.000000 13 C 2.176644 2.173326 0.000000 14 H 2.448781 2.542737 1.105397 0.000000 15 H 2.536455 3.083549 1.107745 1.771382 0.000000 16 C 3.517708 2.793571 1.541649 2.174542 2.172111 17 H 3.944229 2.872568 2.178492 2.371117 3.047652 18 H 4.325121 3.855066 2.177242 2.637289 2.363355 19 C 5.637237 5.526047 5.024117 6.121303 4.712415 20 H 6.373094 6.085068 5.877637 6.981046 5.689633 21 H 5.368399 5.563171 5.119425 6.198150 4.692397 22 C 6.547876 6.517134 5.546117 6.575206 5.055433 23 H 7.106172 7.290722 6.273621 7.283596 5.647362 24 H 7.387105 7.146050 6.258673 7.277093 5.880691 25 C 6.051984 6.088177 4.684099 5.599012 4.094449 26 H 5.307411 5.624545 4.104718 4.992712 3.337359 27 H 6.967760 7.073756 5.499837 6.316265 4.827076 28 C 5.793602 5.443753 4.086912 4.941070 3.811938 29 H 5.426657 5.162772 3.496496 4.188987 3.193797 30 H 6.831609 6.347351 5.036231 5.813729 4.827549 16 17 18 19 20 16 C 0.000000 17 H 1.106083 0.000000 18 H 1.110102 1.769455 0.000000 19 C 4.715995 5.653066 4.875051 0.000000 20 H 5.461305 6.295017 5.698617 1.108281 0.000000 21 H 5.141615 6.130088 5.365904 1.107473 1.770561 22 C 5.090792 6.066035 4.902534 1.547250 2.193723 23 H 5.998445 7.020299 5.778783 2.183952 2.718629 24 H 5.568458 6.439362 5.338879 2.181906 2.359002 25 C 4.201148 5.200815 3.757057 2.553973 3.458081 26 H 3.984902 5.063608 3.611557 2.758475 3.824484 27 H 4.998711 5.955621 4.363876 3.504650 4.317353 28 C 3.161504 4.004860 2.652832 3.119402 3.871395 29 H 2.613396 3.438082 1.816065 3.962931 4.817685 30 H 3.927701 4.592682 3.311925 3.802899 4.359589 21 22 23 24 25 21 H 0.000000 22 C 2.198099 0.000000 23 H 2.371466 1.103999 0.000000 24 H 3.045777 1.105987 1.770499 0.000000 25 C 3.090165 1.540200 2.179224 2.173932 0.000000 26 H 2.926590 2.170138 2.540833 3.084271 1.108049 27 H 3.985711 2.177278 2.454562 2.546937 1.104652 28 C 3.903374 2.573422 3.518909 2.789492 1.544644 29 H 4.584217 3.497316 4.332009 3.849844 2.179189 30 H 4.706347 3.016179 3.927428 2.834611 2.180678 26 27 28 29 30 26 H 0.000000 27 H 1.770978 0.000000 28 C 2.175456 2.177724 0.000000 29 H 2.380099 2.620699 1.109796 0.000000 30 H 3.057897 2.389286 1.104889 1.769813 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): 1.7096850 0.7285344 0.6205598 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 421.0191454425 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.123357789630E-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=7.01D-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=6.98D-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=2.94D-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 -0.000212578 0.000126524 0.000240644 2 6 -0.000184039 0.000183919 -0.000369437 3 6 -0.000021523 -0.000024703 -0.000140130 4 1 -0.000032442 -0.000038523 -0.000036306 5 6 0.000025581 0.000231668 0.000131435 6 1 -0.000008764 0.000069239 0.000029238 7 6 -0.000595608 0.000160712 0.001187701 8 1 -0.000071905 -0.000081755 0.000147392 9 1 -0.000084275 0.000088032 0.000168700 10 6 -0.000256516 -0.000060131 0.000476278 11 1 -0.000034379 0.000009713 0.000073980 12 1 -0.000016310 -0.000079048 0.000009328 13 6 0.000437454 0.000583966 -0.000414263 14 1 0.000067252 0.000047315 -0.000081247 15 1 0.000042764 0.000121151 0.000005493 16 6 0.000585599 0.000207993 -0.000917696 17 1 0.000069451 -0.000038321 -0.000142923 18 1 0.000091160 0.000088368 -0.000098692 19 6 -0.000354452 0.000212958 -0.001088098 20 1 -0.000045769 0.000104333 -0.000140375 21 1 -0.000050522 -0.000057412 -0.000159151 22 6 -0.000048808 -0.000259328 -0.000115117 23 1 0.000011103 -0.000058487 -0.000018144 24 1 -0.000029344 0.000026564 0.000033100 25 6 0.000301965 -0.000852783 0.000284327 26 1 0.000035242 -0.000118290 -0.000010262 27 1 0.000041710 -0.000090944 0.000069388 28 6 0.000279772 -0.000423144 0.000695345 29 1 0.000036496 -0.000071640 0.000073522 30 1 0.000021685 -0.000007946 0.000105969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187701 RMS 0.000294766 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 = 0.009926185 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 11.74999 # 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 -0.534856 0.768351 0.610570 2 6 0 0.798732 0.606584 0.652756 3 6 0 -0.842491 -0.700686 0.938197 4 1 0 -1.204796 -0.839290 1.973684 5 6 0 0.724109 -0.914827 0.858572 6 1 0 1.149043 -1.282251 1.804621 7 6 0 -1.543765 1.744455 0.167591 8 1 0 -1.780701 2.475779 0.965318 9 1 0 -1.148835 2.338261 -0.682796 10 6 0 -2.819079 0.983398 -0.258261 11 1 0 -3.426035 1.620479 -0.926067 12 1 0 -3.441583 0.783081 0.634443 13 6 0 -2.493073 -0.345895 -0.962165 14 1 0 -3.422325 -0.788625 -1.365052 15 1 0 -1.841963 -0.140753 -1.834567 16 6 0 -1.795723 -1.368895 -0.043474 17 1 0 -2.556154 -1.946926 0.514098 18 1 0 -1.247097 -2.106690 -0.665817 19 6 0 2.052332 1.317237 0.353991 20 1 0 2.544062 1.664040 1.284688 21 1 0 1.859247 2.226508 -0.248139 22 6 0 2.978150 0.341697 -0.410931 23 1 0 3.648299 0.909349 -1.079882 24 1 0 3.629252 -0.189976 0.307851 25 6 0 2.170805 -0.685852 -1.226058 26 1 0 1.492644 -0.145667 -1.916025 27 1 0 2.853939 -1.277190 -1.861604 28 6 0 1.337031 -1.638684 -0.341551 29 1 0 0.536984 -2.102374 -0.955463 30 1 0 1.972967 -2.470409 0.011475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344025 0.000000 3 C 1.536244 2.117556 0.000000 4 H 2.211653 2.801701 1.105762 0.000000 5 C 2.116503 1.537082 1.583171 2.229317 0.000000 6 H 2.909680 2.239913 2.248359 2.401115 1.100263 7 C 1.472042 2.649042 2.657880 3.170585 3.562651 8 H 2.143195 3.200790 3.312235 3.512570 4.216832 9 H 2.124708 2.928382 3.457841 4.142083 4.057871 10 C 2.453322 3.749733 2.859117 3.302981 4.171901 11 H 3.383237 4.622696 3.941825 4.403739 5.180386 12 H 2.906863 4.244026 3.008173 3.070646 4.504011 13 C 2.747664 3.788294 2.541982 3.243810 3.740191 14 H 3.829456 4.882159 3.459512 4.008385 4.706733 15 H 2.917823 3.703857 3.000114 3.923864 3.799594 16 C 2.566200 3.334434 1.522771 2.167626 2.714667 17 H 3.386397 4.218400 2.160929 2.276711 3.456011 18 H 3.225262 3.644984 2.171040 2.928320 2.762237 19 C 2.657189 1.471667 3.576774 4.228818 2.645920 20 H 3.276649 2.136289 4.144964 4.560189 3.185021 21 H 2.931780 2.135523 4.156350 4.870727 3.518712 22 C 3.683302 2.439562 4.183779 4.957637 2.875969 23 H 4.514010 3.348691 5.179966 5.994542 3.954252 24 H 4.283669 2.960627 4.544738 5.154089 3.044431 25 C 3.578898 2.661376 3.710010 4.653663 2.547753 26 H 3.365987 2.765146 3.729274 4.784050 2.980041 27 H 4.666884 3.754263 4.672776 5.601296 3.473736 28 C 3.194419 2.513890 2.695907 3.529905 1.529686 29 H 3.441273 3.161224 2.730134 3.634430 2.176237 30 H 4.139765 3.355288 3.452179 4.075413 2.167269 6 7 8 9 10 6 H 0.000000 7 C 4.369442 0.000000 8 H 4.838452 1.107855 0.000000 9 H 4.957378 1.109835 1.770437 0.000000 10 C 5.013446 1.544987 2.191478 2.192168 0.000000 11 H 6.067440 2.180458 2.648773 2.400007 1.104641 12 H 5.168052 2.178051 2.394417 3.067638 1.106598 13 C 4.668713 2.558729 3.490631 3.014916 1.539084 14 H 5.584612 3.506347 4.333807 3.925767 2.174616 15 H 4.846939 2.766147 3.832669 2.820021 2.168689 16 C 3.477731 3.130651 3.974846 3.817094 2.574233 17 H 3.979412 3.843344 4.512787 4.666470 3.041788 18 H 3.538962 3.951442 4.893297 4.446070 3.490827 19 C 3.110884 3.626179 4.050690 3.516374 4.921072 20 H 3.301066 4.238479 4.411859 4.238285 5.622033 21 H 4.126693 3.462037 3.844976 3.041377 4.840678 22 C 3.300229 4.769710 5.393982 4.592623 5.834635 23 H 4.401107 5.404731 6.009209 5.021151 6.519779 24 H 3.095937 5.524653 6.066803 5.495768 6.578621 25 C 3.253415 4.652599 5.514748 4.523317 5.349950 26 H 3.905521 4.139299 5.088114 3.829904 4.755410 27 H 4.043254 5.708569 6.599708 5.521166 6.313802 28 C 2.183676 4.472565 5.325126 4.702348 4.914825 29 H 2.943685 4.515402 5.479101 4.757686 4.612076 30 H 2.303463 5.491525 6.282087 5.775030 5.913142 11 12 13 14 15 11 H 0.000000 12 H 1.771065 0.000000 13 C 2.176774 2.173341 0.000000 14 H 2.448775 2.543346 1.105367 0.000000 15 H 2.537044 3.083547 1.107752 1.771363 0.000000 16 C 3.517562 2.792745 1.541694 2.174652 2.172207 17 H 3.944255 2.872526 2.178677 2.371312 3.047714 18 H 4.325192 3.854506 2.177310 2.637771 2.363207 19 C 5.634093 5.526942 5.015873 6.112416 4.699048 20 H 6.366427 6.084970 5.870343 6.973841 5.676640 21 H 5.362934 5.564282 5.105858 6.183326 4.671149 22 C 6.550896 6.519249 5.541744 6.569175 5.049058 23 H 7.111649 7.295291 6.269445 7.277235 5.640499 24 H 7.387649 7.144943 6.254607 7.271981 5.875930 25 C 6.060839 6.092465 4.683692 5.595800 4.095085 26 H 5.319087 5.631523 4.103155 4.987372 3.335605 27 H 6.979239 7.078740 5.501531 6.314804 4.831533 28 C 5.800914 5.445426 4.089764 4.941824 3.818232 29 H 5.437464 5.165525 3.502358 4.191638 3.206270 30 H 6.838389 6.347491 5.040541 5.816562 4.836203 16 17 18 19 20 16 C 0.000000 17 H 1.106012 0.000000 18 H 1.110244 1.769563 0.000000 19 C 4.709652 5.649650 4.863077 0.000000 20 H 5.458613 6.296435 5.691728 1.108273 0.000000 21 H 5.131045 6.123261 5.347937 1.107526 1.770565 22 C 5.084390 6.059868 4.890019 1.547231 2.193661 23 H 5.991820 7.013865 5.764793 2.183912 2.716632 24 H 5.562700 6.433401 5.329221 2.181856 2.359920 25 C 4.195045 5.192552 3.743622 2.554008 3.459070 26 H 3.976945 5.053988 3.593719 2.757954 3.824275 27 H 4.993332 5.946563 4.351606 3.504637 4.318102 28 C 3.158447 3.998004 2.646110 3.119760 3.874218 29 H 2.609835 3.428014 1.807446 3.962915 4.820012 30 H 3.926752 4.586894 3.310564 3.803930 4.363587 21 22 23 24 25 21 H 0.000000 22 C 2.197944 0.000000 23 H 2.372216 1.104002 0.000000 24 H 3.046544 1.106009 1.770502 0.000000 25 C 3.087917 1.540161 2.179224 2.173899 0.000000 26 H 2.922919 2.170152 2.541464 3.084262 1.108041 27 H 3.983538 2.177309 2.454189 2.547484 1.104659 28 C 3.901428 2.572935 3.518460 2.788324 1.544481 29 H 4.581256 3.497040 4.332001 3.849071 2.179249 30 H 4.705460 3.016084 3.926902 2.833989 2.180659 26 27 28 29 30 26 H 0.000000 27 H 1.770997 0.000000 28 C 2.175381 2.177670 0.000000 29 H 2.380056 2.621126 1.109942 0.000000 30 H 3.057841 2.389207 1.104902 1.769878 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): 1.7097469 0.7286669 0.6203450 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 421.0204530723 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.121719633220E-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=6.93D-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 -0.000201414 0.000108357 0.000225718 2 6 -0.000176527 0.000162781 -0.000352556 3 6 -0.000021531 -0.000033914 -0.000138186 4 1 -0.000029609 -0.000037471 -0.000034879 5 6 0.000024171 0.000208087 0.000114814 6 1 -0.000008980 0.000064686 0.000026447 7 6 -0.000551303 0.000142529 0.001118152 8 1 -0.000065597 -0.000078824 0.000137016 9 1 -0.000078549 0.000080327 0.000160436 10 6 -0.000239152 -0.000044284 0.000445129 11 1 -0.000031128 0.000010291 0.000068939 12 1 -0.000015306 -0.000071918 0.000007508 13 6 0.000396343 0.000560910 -0.000380298 14 1 0.000061660 0.000046773 -0.000074972 15 1 0.000038290 0.000113589 0.000006489 16 6 0.000529568 0.000204012 -0.000855176 17 1 0.000063263 -0.000032897 -0.000133002 18 1 0.000081585 0.000082703 -0.000091236 19 6 -0.000347734 0.000200246 -0.001033333 20 1 -0.000045720 0.000098319 -0.000135472 21 1 -0.000049588 -0.000056815 -0.000149476 22 6 -0.000044783 -0.000225101 -0.000108995 23 1 0.000009429 -0.000052703 -0.000017259 24 1 -0.000027173 0.000028893 0.000030352 25 6 0.000308693 -0.000804368 0.000277137 26 1 0.000036206 -0.000113681 -0.000009350 27 1 0.000042288 -0.000084937 0.000068194 28 6 0.000283092 -0.000401230 0.000657906 29 1 0.000037556 -0.000068044 0.000069361 30 1 0.000021951 -0.000006313 0.000100590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118152 RMS 0.000277333 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 = 0.010504153 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 11.92540 # 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 -0.536557 0.769140 0.612527 2 6 0 0.797206 0.607887 0.649736 3 6 0 -0.842628 -0.700970 0.937023 4 1 0 -1.207924 -0.843189 1.970754 5 6 0 0.724288 -0.913060 0.859536 6 1 0 1.148334 -1.275907 1.807911 7 6 0 -1.548479 1.745573 0.177135 8 1 0 -1.787897 2.469379 0.980977 9 1 0 -1.155921 2.347738 -0.668354 10 6 0 -2.821134 0.983123 -0.254466 11 1 0 -3.429316 1.622041 -0.919344 12 1 0 -3.444030 0.775725 0.636331 13 6 0 -2.489752 -0.341120 -0.965388 14 1 0 -3.416719 -0.784344 -1.372885 15 1 0 -1.837308 -0.129021 -1.835135 16 6 0 -1.791299 -1.367080 -0.050760 17 1 0 -2.550973 -1.951050 0.501499 18 1 0 -1.238314 -2.099298 -0.676052 19 6 0 2.049261 1.318895 0.345115 20 1 0 2.540197 1.674829 1.272770 21 1 0 1.853689 2.222621 -0.264610 22 6 0 2.977800 0.339821 -0.411903 23 1 0 3.649466 0.904304 -1.082021 24 1 0 3.627248 -0.187451 0.311633 25 6 0 2.173546 -0.692748 -1.223660 26 1 0 1.495986 -0.156906 -1.917580 27 1 0 2.858739 -1.286278 -1.854946 28 6 0 1.339530 -1.642127 -0.335944 29 1 0 0.540651 -2.109574 -0.948769 30 1 0 1.975662 -2.471628 0.021976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343991 0.000000 3 C 1.536294 2.117711 0.000000 4 H 2.212491 2.805576 1.105562 0.000000 5 C 2.116729 1.537079 1.583103 2.230052 0.000000 6 H 2.906892 2.239049 2.247872 2.401191 1.100403 7 C 1.472065 2.649514 2.657297 3.167765 3.563632 8 H 2.142993 3.202754 3.308562 3.505586 4.215059 9 H 2.125144 2.929018 3.459769 4.141208 4.062319 10 C 2.452908 3.748436 2.858374 3.299919 4.172114 11 H 3.382621 4.621040 3.941247 4.400523 5.181079 12 H 2.907577 4.244577 3.006382 3.066225 4.502965 13 C 2.745444 3.783297 2.541982 3.242851 3.739989 14 H 3.827598 4.877138 3.459562 4.007762 4.706189 15 H 2.913709 3.695712 3.000228 3.923130 3.799703 16 C 2.564715 3.330398 1.522956 2.168249 2.713476 17 H 3.386684 4.216686 2.161209 2.278123 3.454410 18 H 3.221931 3.637294 2.171151 2.929900 2.759891 19 C 2.657103 1.471722 3.576762 4.233977 2.646092 20 H 3.274540 2.136482 4.147367 4.569027 3.188332 21 H 2.931767 2.135311 4.154688 4.875400 3.517350 22 C 3.685713 2.440066 4.183123 4.959521 2.874819 23 H 4.518025 3.349959 5.179995 5.997283 3.953368 24 H 4.282859 2.959056 4.542533 5.153791 3.042019 25 C 3.585159 2.663752 3.710246 4.654165 2.547271 26 H 3.374942 2.768449 3.730131 4.785525 2.979876 27 H 4.673457 3.756489 4.673092 5.600898 3.473267 28 C 3.198986 2.515601 2.695929 3.528269 1.529456 29 H 3.447465 3.163169 2.730171 3.631096 2.176083 30 H 4.142774 3.356524 3.451854 4.072440 2.167159 6 7 8 9 10 6 H 0.000000 7 C 4.365957 0.000000 8 H 4.830367 1.107871 0.000000 9 H 4.957044 1.109755 1.770447 0.000000 10 C 5.011317 1.545076 2.191542 2.192353 0.000000 11 H 6.065551 2.180613 2.650181 2.399574 1.104610 12 H 5.164456 2.178205 2.393746 3.067388 1.106585 13 C 4.669120 2.558445 3.489963 3.016171 1.539105 14 H 5.585589 3.506189 4.333641 3.926513 2.174746 15 H 4.847803 2.765277 3.832051 2.821347 2.168708 16 C 3.479140 3.130417 3.972772 3.819031 2.574007 17 H 3.980880 3.843856 4.511361 4.668437 3.042013 18 H 3.541770 3.950591 4.890869 4.447806 3.490613 19 C 3.111983 3.626845 4.056072 3.515513 4.918637 20 H 3.306132 4.233520 4.410085 4.228718 5.617364 21 H 4.127054 3.463735 3.856621 3.039147 4.836366 22 C 3.299257 4.776013 5.402499 4.602732 5.836631 23 H 4.400078 5.414041 6.022486 5.034517 6.523781 24 H 3.093315 5.526556 6.068819 5.501478 6.578172 25 C 3.252930 4.664881 5.527432 4.542936 5.356745 26 H 3.905420 4.156444 5.107141 3.855699 4.764781 27 H 4.042538 5.722329 6.613520 5.543606 6.322395 28 C 2.183297 4.481112 5.331001 4.717711 4.920336 29 H 2.943393 4.527061 5.487519 4.777511 4.620436 30 H 2.302994 5.498039 6.284713 5.788752 5.917852 11 12 13 14 15 11 H 0.000000 12 H 1.771042 0.000000 13 C 2.176902 2.173359 0.000000 14 H 2.448784 2.543916 1.105337 0.000000 15 H 2.537593 3.083547 1.107758 1.771344 0.000000 16 C 3.517440 2.791993 1.541744 2.174761 2.172303 17 H 3.944269 2.872461 2.178848 2.371505 3.047780 18 H 4.325280 3.853997 2.177385 2.638206 2.363104 19 C 5.630769 5.527756 5.007565 6.103448 4.685656 20 H 6.359500 6.084769 5.862917 6.966482 5.663524 21 H 5.357193 5.565162 5.092086 6.168251 4.649756 22 C 6.553832 6.521403 5.537522 6.563315 5.042883 23 H 7.116934 7.299790 6.265355 7.270976 5.633793 24 H 7.388143 7.143956 6.250767 7.267142 5.871405 25 C 6.069837 6.096978 4.683663 5.593006 4.096174 26 H 5.331015 5.638795 4.102037 4.982473 3.334430 27 H 6.990944 7.084011 5.503726 6.313929 4.836579 28 C 5.808360 5.447364 4.092948 4.942969 3.824835 29 H 5.448527 5.168672 3.508710 4.194864 3.219149 30 H 6.845290 6.347896 5.045183 5.819822 4.845142 16 17 18 19 20 16 C 0.000000 17 H 1.105946 0.000000 18 H 1.110372 1.769655 0.000000 19 C 4.703305 5.646162 4.851286 0.000000 20 H 5.455896 6.297767 5.684988 1.108265 0.000000 21 H 5.120315 6.116168 5.329987 1.107581 1.770567 22 C 5.078212 6.053902 4.877980 1.547206 2.193597 23 H 5.985366 7.007569 5.751245 2.183863 2.714632 24 H 5.557293 6.427810 5.320185 2.181798 2.360837 25 C 4.189321 5.184648 3.730824 2.554057 3.460061 26 H 3.969355 5.044677 3.576405 2.757515 3.824129 27 H 4.988434 5.937991 4.340119 3.504632 4.318823 28 C 3.155800 3.991586 2.640068 3.120130 3.877082 29 H 2.606858 3.418559 1.799776 3.962882 4.822357 30 H 3.926233 4.581633 3.309911 3.804983 4.367642 21 22 23 24 25 21 H 0.000000 22 C 2.197784 0.000000 23 H 2.372959 1.104008 0.000000 24 H 3.047296 1.106030 1.770506 0.000000 25 C 3.085687 1.540122 2.179215 2.173867 0.000000 26 H 2.919317 2.170155 2.542007 3.084250 1.108034 27 H 3.981415 2.177325 2.453835 2.547958 1.104667 28 C 3.899453 2.572512 3.518060 2.787309 1.544326 29 H 4.578216 3.496778 4.331968 3.848409 2.179290 30 H 4.704571 3.016087 3.926493 2.833567 2.180638 26 27 28 29 30 26 H 0.000000 27 H 1.771016 0.000000 28 C 2.175300 2.177612 0.000000 29 H 2.379952 2.621547 1.110076 0.000000 30 H 3.057761 2.389083 1.104917 1.769939 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): 1.7098379 0.7287586 0.6201092 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 421.0186825275 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.120181285394E-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 -0.000190013 0.000092543 0.000210721 2 6 -0.000168554 0.000143923 -0.000335411 3 6 -0.000021263 -0.000040843 -0.000135079 4 1 -0.000026902 -0.000036150 -0.000033377 5 6 0.000022682 0.000186654 0.000099143 6 1 -0.000009058 0.000060258 0.000023687 7 6 -0.000508907 0.000125643 0.001048530 8 1 -0.000059626 -0.000075725 0.000126723 9 1 -0.000073076 0.000072869 0.000152043 10 6 -0.000222457 -0.000031034 0.000414951 11 1 -0.000028135 0.000010593 0.000064099 12 1 -0.000014249 -0.000065244 0.000005876 13 6 0.000357763 0.000535645 -0.000347529 14 1 0.000056372 0.000045840 -0.000068871 15 1 0.000034071 0.000106060 0.000007370 16 6 0.000477699 0.000198549 -0.000794006 17 1 0.000057551 -0.000028024 -0.000123391 18 1 0.000072808 0.000077227 -0.000084016 19 6 -0.000338340 0.000187110 -0.000977481 20 1 -0.000045407 0.000092131 -0.000130343 21 1 -0.000048138 -0.000056127 -0.000139747 22 6 -0.000040500 -0.000194965 -0.000101585 23 1 0.000008086 -0.000047471 -0.000016116 24 1 -0.000025310 0.000030526 0.000027775 25 6 0.000312209 -0.000755440 0.000268746 26 1 0.000036984 -0.000108706 -0.000008382 27 1 0.000042370 -0.000078931 0.000066726 28 6 0.000281777 -0.000377974 0.000618954 29 1 0.000037917 -0.000064076 0.000065101 30 1 0.000021646 -0.000004864 0.000094888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048530 RMS 0.000260046 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 = 0.011167843 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.10080 # 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 -0.538269 0.769845 0.614477 2 6 0 0.795654 0.609110 0.646672 3 6 0 -0.842774 -0.701332 0.935802 4 1 0 -1.210972 -0.847197 1.967787 5 6 0 0.724466 -0.911363 0.860425 6 1 0 1.147579 -1.269617 1.811129 7 6 0 -1.553126 1.746619 0.186678 8 1 0 -1.794934 2.462873 0.996569 9 1 0 -1.162910 2.357054 -0.653845 10 6 0 -2.823177 0.982941 -0.250690 11 1 0 -3.432495 1.623717 -0.912684 12 1 0 -3.446499 0.768583 0.638143 13 6 0 -2.486555 -0.336263 -0.968531 14 1 0 -3.411284 -0.779880 -1.380581 15 1 0 -1.832818 -0.117319 -1.835615 16 6 0 -1.787041 -1.365203 -0.057975 17 1 0 -2.545985 -1.954907 0.489046 18 1 0 -1.229900 -2.091953 -0.686153 19 6 0 2.046079 1.320541 0.336160 20 1 0 2.536149 1.685704 1.260672 21 1 0 1.847918 2.218592 -0.281171 22 6 0 2.977470 0.338085 -0.412865 23 1 0 3.650573 0.899466 -1.084158 24 1 0 3.625329 -0.184616 0.315429 25 6 0 2.176493 -0.699660 -1.221181 26 1 0 1.499591 -0.168315 -1.919179 27 1 0 2.863880 -1.295359 -1.848039 28 6 0 1.342170 -1.645583 -0.330325 29 1 0 0.544558 -2.116814 -0.942122 30 1 0 1.978495 -2.472800 0.032552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343958 0.000000 3 C 1.536339 2.117853 0.000000 4 H 2.213324 2.809399 1.105368 0.000000 5 C 2.116944 1.537074 1.583046 2.230759 0.000000 6 H 2.904043 2.238175 2.247365 2.401196 1.100549 7 C 1.472084 2.649960 2.656737 3.165012 3.564579 8 H 2.142788 3.204685 3.304920 3.498691 4.213238 9 H 2.125570 2.929612 3.461675 4.140349 4.066664 10 C 2.452494 3.747125 2.857715 3.297006 4.172377 11 H 3.381991 4.619335 3.940737 4.397465 5.181782 12 H 2.908327 4.245158 3.004769 3.062072 4.502063 13 C 2.743211 3.778293 2.542002 3.241932 3.739849 14 H 3.825718 4.872101 3.459630 4.007178 4.705722 15 H 2.909617 3.687589 3.000335 3.922408 3.799848 16 C 2.563212 3.326372 1.523141 2.168847 2.712397 17 H 3.386877 4.214924 2.161474 2.279464 3.452935 18 H 3.218677 3.629743 2.171274 2.931411 2.757760 19 C 2.656987 1.471772 3.576732 4.239065 2.646301 20 H 3.272371 2.136674 4.149772 4.577828 3.191732 21 H 2.931713 2.135084 4.152927 4.879926 3.515964 22 C 3.688126 2.440573 4.182530 4.961395 2.873746 23 H 4.522008 3.351215 5.180054 5.999984 3.952545 24 H 4.282053 2.957497 4.540463 5.153553 3.039769 25 C 3.591520 2.666171 3.710600 4.654696 2.546819 26 H 3.384144 2.771914 3.731179 4.787121 2.979788 27 H 4.680136 3.758743 4.673535 5.600517 3.472798 28 C 3.203591 2.517309 2.696046 3.526651 1.529223 29 H 3.453740 3.165119 2.730362 3.627861 2.175926 30 H 4.145780 3.357742 3.451596 4.069449 2.167037 6 7 8 9 10 6 H 0.000000 7 C 4.362376 0.000000 8 H 4.822175 1.107887 0.000000 9 H 4.956531 1.109675 1.770457 0.000000 10 C 5.009193 1.545161 2.191606 2.192535 0.000000 11 H 6.063631 2.180763 2.651610 2.399124 1.104581 12 H 5.160979 2.178356 2.393064 3.067124 1.106572 13 C 4.669538 2.558162 3.489286 3.017453 1.539126 14 H 5.586599 3.506030 4.333460 3.927300 2.174871 15 H 4.848640 2.764446 3.831460 2.822743 2.168725 16 C 3.480615 3.130177 3.970679 3.820969 2.573810 17 H 3.982454 3.844280 4.509815 4.670343 3.042202 18 H 3.544723 3.949803 4.888481 4.449629 3.490434 19 C 3.113158 3.627419 4.061335 3.514553 4.916098 20 H 3.311352 4.228397 4.408176 4.218901 5.612528 21 H 4.127444 3.465363 3.868160 3.036963 4.831862 22 C 3.298387 4.782230 5.410828 4.612706 5.838634 23 H 4.399158 5.423207 6.035495 5.047708 6.527716 24 H 3.090889 5.528349 6.070617 5.506979 6.577759 25 C 3.252449 4.677222 5.540059 4.562563 5.363739 26 H 3.905378 4.173810 5.126268 3.881684 4.774471 27 H 4.041766 5.736170 6.627265 5.566081 6.331256 28 C 2.182898 4.489662 5.336803 4.732990 4.926012 29 H 2.943088 4.538786 5.495932 4.797296 4.629060 30 H 2.302479 5.504507 6.287206 5.802332 5.922704 11 12 13 14 15 11 H 0.000000 12 H 1.771021 0.000000 13 C 2.177026 2.173379 0.000000 14 H 2.448807 2.544450 1.105308 0.000000 15 H 2.538104 3.083548 1.107765 1.771326 0.000000 16 C 3.517341 2.791312 1.541801 2.174869 2.172399 17 H 3.944274 2.872378 2.179007 2.371695 3.047850 18 H 4.325383 3.853535 2.177467 2.638598 2.363040 19 C 5.627282 5.528496 4.999198 6.094405 4.672247 20 H 6.352325 6.084466 5.855361 6.958971 5.650289 21 H 5.351210 5.565835 5.078130 6.152946 4.628239 22 C 6.556700 6.523598 5.533451 6.557629 5.036912 23 H 7.122064 7.304237 6.261368 7.264839 5.627266 24 H 7.388587 7.143073 6.247133 7.262555 5.867103 25 C 6.078979 6.101709 4.684005 5.590625 4.097710 26 H 5.343209 5.646369 4.101377 4.978030 3.333847 27 H 7.002873 7.089559 5.506410 6.313630 4.842201 28 C 5.815916 5.449539 4.096432 4.944471 3.831715 29 H 5.459797 5.172165 3.515495 4.198610 3.232373 30 H 6.852279 6.348533 5.050111 5.823456 4.854323 16 17 18 19 20 16 C 0.000000 17 H 1.105884 0.000000 18 H 1.110485 1.769733 0.000000 19 C 4.696953 5.642605 4.839657 0.000000 20 H 5.453149 6.299012 5.678375 1.108258 0.000000 21 H 5.109436 6.108823 5.312040 1.107638 1.770568 22 C 5.072248 6.048125 4.866388 1.547174 2.193529 23 H 5.979082 7.001411 5.738120 2.183806 2.712626 24 H 5.552204 6.422554 5.311719 2.181733 2.361757 25 C 4.183969 5.177096 3.718635 2.554120 3.461056 26 H 3.962142 5.035687 3.559615 2.757153 3.824041 27 H 4.984002 5.929892 4.329386 3.504633 4.319518 28 C 3.153529 3.985574 2.634654 3.120509 3.879991 29 H 2.604417 3.409680 1.792998 3.962824 4.824716 30 H 3.926096 4.576846 3.309891 3.806071 4.371775 21 22 23 24 25 21 H 0.000000 22 C 2.197621 0.000000 23 H 2.373699 1.104016 0.000000 24 H 3.048037 1.106051 1.770512 0.000000 25 C 3.083468 1.540082 2.179195 2.173837 0.000000 26 H 2.915772 2.170149 2.542468 3.084234 1.108027 27 H 3.979335 2.177330 2.453499 2.548362 1.104677 28 C 3.897441 2.572150 3.517707 2.786439 1.544179 29 H 4.575079 3.496527 4.331911 3.847853 2.179314 30 H 4.703683 3.016193 3.926203 2.833350 2.180614 26 27 28 29 30 26 H 0.000000 27 H 1.771037 0.000000 28 C 2.175214 2.177548 0.000000 29 H 2.379785 2.621971 1.110197 0.000000 30 H 3.057655 2.388912 1.104934 1.769997 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): 1.7099635 0.7288103 0.6198535 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 421.0140503747 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.118741883571E-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=7.01D-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=4.04D-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 -0.000178401 0.000078888 0.000195725 2 6 -0.000160146 0.000127172 -0.000317971 3 6 -0.000020742 -0.000045700 -0.000130897 4 1 -0.000024316 -0.000034589 -0.000031805 5 6 0.000021155 0.000167198 0.000084413 6 1 -0.000009002 0.000055950 0.000020968 7 6 -0.000468274 0.000110010 0.000978898 8 1 -0.000053967 -0.000072461 0.000116518 9 1 -0.000067837 0.000065647 0.000143529 10 6 -0.000206360 -0.000020189 0.000385700 11 1 -0.000025380 0.000010637 0.000059449 12 1 -0.000013138 -0.000058995 0.000004418 13 6 0.000321538 0.000508373 -0.000315912 14 1 0.000051364 0.000044549 -0.000062935 15 1 0.000030081 0.000098570 0.000008138 16 6 0.000429757 0.000191739 -0.000734178 17 1 0.000052300 -0.000023661 -0.000114088 18 1 0.000064768 0.000071940 -0.000077022 19 6 -0.000326509 0.000173711 -0.000920703 20 1 -0.000044847 0.000085806 -0.000125026 21 1 -0.000046224 -0.000055358 -0.000129983 22 6 -0.000036036 -0.000168597 -0.000092964 23 1 0.000007046 -0.000042747 -0.000014730 24 1 -0.000023740 0.000031518 0.000025366 25 6 0.000312677 -0.000706121 0.000259192 26 1 0.000037578 -0.000103396 -0.000007370 27 1 0.000041980 -0.000072934 0.000064998 28 6 0.000276218 -0.000353572 0.000578634 29 1 0.000037627 -0.000059784 0.000060739 30 1 0.000020830 -0.000003603 0.000088900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978898 RMS 0.000242874 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 = 0.011934034 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.27621 # 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 -0.539991 0.770475 0.616418 2 6 0 0.794074 0.610261 0.643561 3 6 0 -0.842928 -0.701764 0.934539 4 1 0 -1.213939 -0.851303 1.964787 5 6 0 0.724640 -0.909729 0.861237 6 1 0 1.146785 -1.263376 1.814268 7 6 0 -1.557712 1.747591 0.196215 8 1 0 -1.801820 2.456264 1.012085 9 1 0 -1.169812 2.366209 -0.639280 10 6 0 -2.825211 0.982842 -0.246928 11 1 0 -3.435585 1.625493 -0.906078 12 1 0 -3.448989 0.761640 0.639890 13 6 0 -2.483479 -0.331335 -0.971592 14 1 0 -3.406015 -0.775252 -1.388135 15 1 0 -1.828493 -0.105650 -1.836009 16 6 0 -1.782938 -1.363269 -0.065118 17 1 0 -2.541175 -1.958520 0.476736 18 1 0 -1.221829 -2.084648 -0.696124 19 6 0 2.042794 1.322171 0.327128 20 1 0 2.531920 1.696659 1.248396 21 1 0 1.841956 2.214411 -0.297824 22 6 0 2.977165 0.336471 -0.413805 23 1 0 3.651648 0.894810 -1.086264 24 1 0 3.623476 -0.181501 0.319260 25 6 0 2.179643 -0.706581 -1.218623 26 1 0 1.503474 -0.179875 -1.920822 27 1 0 2.869357 -1.304430 -1.840883 28 6 0 1.344928 -1.649040 -0.324709 29 1 0 0.548670 -2.124057 -0.935539 30 1 0 1.981425 -2.473936 0.043176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343925 0.000000 3 C 1.536379 2.117983 0.000000 4 H 2.214152 2.813170 1.105180 0.000000 5 C 2.117147 1.537067 1.583000 2.231440 0.000000 6 H 2.901139 2.237292 2.246839 2.401141 1.100700 7 C 1.472101 2.650384 2.656196 3.162321 3.565492 8 H 2.142580 3.206587 3.301307 3.491882 4.211373 9 H 2.125987 2.930168 3.463556 4.139504 4.070905 10 C 2.452080 3.745800 2.857133 3.294232 4.172684 11 H 3.381348 4.617585 3.940287 4.394552 5.182492 12 H 2.909106 4.245764 3.003319 3.058166 4.501293 13 C 2.740969 3.773285 2.542039 3.241052 3.739763 14 H 3.823820 4.867051 3.459716 4.006628 4.705324 15 H 2.905552 3.679491 3.000438 3.921699 3.800022 16 C 2.561694 3.322355 1.523327 2.169420 2.711417 17 H 3.386984 4.213116 2.161727 2.280741 3.451572 18 H 3.215493 3.622313 2.171404 2.932857 2.755821 19 C 2.656847 1.471818 3.576682 4.244082 2.646542 20 H 3.270145 2.136865 4.152172 4.586588 3.195217 21 H 2.931631 2.134844 4.151072 4.884312 3.514551 22 C 3.690543 2.441080 4.181994 4.963251 2.872737 23 H 4.525972 3.352461 5.180145 6.002647 3.951772 24 H 4.281240 2.955938 4.538502 5.153347 3.037648 25 C 3.597982 2.668633 3.711073 4.655260 2.546394 26 H 3.393597 2.775540 3.732433 4.788852 2.979786 27 H 4.686919 3.761024 4.674102 5.600157 3.472327 28 C 3.208223 2.519013 2.696247 3.525050 1.528989 29 H 3.460067 3.167060 2.730687 3.624718 2.175767 30 H 4.148776 3.358948 3.451389 4.066433 2.166905 6 7 8 9 10 6 H 0.000000 7 C 4.358706 0.000000 8 H 4.813885 1.107903 0.000000 9 H 4.955846 1.109597 1.770466 0.000000 10 C 5.007073 1.545242 2.191670 2.192714 0.000000 11 H 6.061679 2.180909 2.653058 2.398659 1.104552 12 H 5.157615 2.178503 2.392372 3.066849 1.106559 13 C 4.669961 2.557881 3.488602 3.018758 1.539149 14 H 5.587633 3.505871 4.333266 3.928125 2.174990 15 H 4.849447 2.763651 3.830895 2.824201 2.168742 16 C 3.482147 3.129932 3.968571 3.822904 2.573640 17 H 3.984126 3.844626 4.508166 4.672195 3.042363 18 H 3.547800 3.949069 4.886128 4.451524 3.490287 19 C 3.114398 3.627915 4.066496 3.513517 4.913468 20 H 3.316718 4.223122 4.406148 4.208852 5.607529 21 H 4.127857 3.466949 3.879621 3.034861 4.827194 22 C 3.297592 4.788371 5.418983 4.622564 5.840652 23 H 4.398317 5.432257 6.048266 5.060760 6.531611 24 H 3.088608 5.530031 6.072202 5.512280 6.577372 25 C 3.251960 4.689621 5.552629 4.582197 5.370932 26 H 3.905394 4.191400 5.145497 3.907858 4.784490 27 H 4.040924 5.750090 6.640944 5.588589 6.340380 28 C 2.182481 4.498198 5.342524 4.748168 4.931827 29 H 2.942779 4.550535 5.504305 4.816995 4.637896 30 H 2.301923 5.510916 6.289562 5.815758 5.927666 11 12 13 14 15 11 H 0.000000 12 H 1.770999 0.000000 13 C 2.177148 2.173402 0.000000 14 H 2.448842 2.544950 1.105280 0.000000 15 H 2.538577 3.083549 1.107772 1.771309 0.000000 16 C 3.517265 2.790699 1.541862 2.174975 2.172495 17 H 3.944273 2.872284 2.179154 2.371881 3.047923 18 H 4.325499 3.853119 2.177556 2.638952 2.363009 19 C 5.623650 5.529168 4.990782 6.085297 4.658831 20 H 6.344914 6.084061 5.847678 6.951310 5.636938 21 H 5.345019 5.566322 5.064008 6.137432 4.606614 22 C 6.559518 6.525833 5.529533 6.552118 5.031152 23 H 7.127077 7.308651 6.257505 7.258846 5.620942 24 H 7.388979 7.142273 6.243689 7.258201 5.863011 25 C 6.088270 6.106655 4.684714 5.588652 4.099687 26 H 5.355684 5.654253 4.101191 4.974064 3.333872 27 H 7.015026 7.095377 5.509577 6.313898 4.848390 28 C 5.823561 5.451923 4.100184 4.946296 3.838838 29 H 5.471223 5.175954 3.522652 4.202815 3.245877 30 H 6.859328 6.349363 5.055280 5.827408 4.863701 16 17 18 19 20 16 C 0.000000 17 H 1.105827 0.000000 18 H 1.110585 1.769797 0.000000 19 C 4.690594 5.638979 4.828170 0.000000 20 H 5.450365 6.300165 5.671866 1.108251 0.000000 21 H 5.098412 6.101240 5.294084 1.107697 1.770569 22 C 5.066487 6.042526 4.855211 1.547138 2.193460 23 H 5.972972 6.995393 5.725396 2.183741 2.710607 24 H 5.547399 6.417594 5.303767 2.181661 2.362684 25 C 4.178979 5.169885 3.707032 2.554194 3.462058 26 H 3.955320 5.027031 3.543348 2.756862 3.824007 27 H 4.980025 5.922250 4.319377 3.504641 4.320190 28 C 3.151603 3.979935 2.629818 3.120898 3.882952 29 H 2.602466 3.401333 1.787048 3.962729 4.827082 30 H 3.926288 4.572476 3.310429 3.807207 4.376010 21 22 23 24 25 21 H 0.000000 22 C 2.197455 0.000000 23 H 2.374441 1.104025 0.000000 24 H 3.048770 1.106072 1.770519 0.000000 25 C 3.081249 1.540043 2.179167 2.173809 0.000000 26 H 2.912267 2.170134 2.542851 3.084214 1.108020 27 H 3.977288 2.177322 2.453178 2.548701 1.104688 28 C 3.895384 2.571846 3.517399 2.785704 1.544040 29 H 4.571824 3.496283 4.331830 3.847398 2.179323 30 H 4.702800 3.016408 3.926032 2.833339 2.180589 26 27 28 29 30 26 H 0.000000 27 H 1.771059 0.000000 28 C 2.175123 2.177481 0.000000 29 H 2.379553 2.622408 1.110306 0.000000 30 H 3.057521 2.388691 1.104952 1.770051 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): 1.7101293 0.7288229 0.6195787 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 421.0067763717 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.117400730262E-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=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 -0.000166606 0.000067193 0.000180765 2 6 -0.000151330 0.000112349 -0.000300224 3 6 -0.000019987 -0.000048700 -0.000125743 4 1 -0.000021843 -0.000032815 -0.000030171 5 6 0.000019619 0.000149535 0.000070606 6 1 -0.000008821 0.000051748 0.000018299 7 6 -0.000429265 0.000095581 0.000909312 8 1 -0.000048593 -0.000069039 0.000106411 9 1 -0.000062812 0.000058657 0.000134901 10 6 -0.000190810 -0.000011541 0.000357331 11 1 -0.000022845 0.000010444 0.000054977 12 1 -0.000011975 -0.000053140 0.000003125 13 6 0.000287476 0.000479300 -0.000285407 14 1 0.000046612 0.000042928 -0.000057156 15 1 0.000026298 0.000091126 0.000008795 16 6 0.000385438 0.000183709 -0.000675653 17 1 0.000047484 -0.000019765 -0.000105079 18 1 0.000057399 0.000066836 -0.000070237 19 6 -0.000312468 0.000160191 -0.000863142 20 1 -0.000044058 0.000079375 -0.000119551 21 1 -0.000043894 -0.000054515 -0.000120196 22 6 -0.000031448 -0.000145645 -0.000083231 23 1 0.000006276 -0.000038486 -0.000013119 24 1 -0.000022440 0.000031928 0.000023117 25 6 0.000310280 -0.000656525 0.000248520 26 1 0.000037986 -0.000097782 -0.000006322 27 1 0.000041145 -0.000066953 0.000063023 28 6 0.000266872 -0.000328240 0.000537114 29 1 0.000036743 -0.000055223 0.000056273 30 1 0.000019567 -0.000002532 0.000082663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909312 RMS 0.000225797 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 = 0.012826143 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.45161 # 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 -0.541720 0.771037 0.618347 2 6 0 0.792469 0.611348 0.640402 3 6 0 -0.843087 -0.702256 0.933238 4 1 0 -1.216828 -0.855492 1.961758 5 6 0 0.724810 -0.908150 0.861969 6 1 0 1.145961 -1.257181 1.817318 7 6 0 -1.562240 1.748493 0.205742 8 1 0 -1.808564 2.449560 1.027518 9 1 0 -1.176636 2.375202 -0.624669 10 6 0 -2.827240 0.982817 -0.243175 11 1 0 -3.438597 1.627357 -0.899516 12 1 0 -3.451494 0.754883 0.641583 13 6 0 -2.480523 -0.326345 -0.974569 14 1 0 -3.400911 -0.770474 -1.395541 15 1 0 -1.824333 -0.094023 -1.836319 16 6 0 -1.778979 -1.361281 -0.072190 17 1 0 -2.536523 -1.961909 0.464566 18 1 0 -1.214071 -2.077375 -0.705971 19 6 0 2.039415 1.323783 0.318019 20 1 0 2.527512 1.707693 1.235940 21 1 0 1.835826 2.210069 -0.314577 22 6 0 2.976892 0.334966 -0.414706 23 1 0 3.652721 0.890310 -1.088311 24 1 0 3.621667 -0.178137 0.323150 25 6 0 2.182998 -0.713507 -1.215985 26 1 0 1.507652 -0.191568 -1.922512 27 1 0 2.875167 -1.313489 -1.833473 28 6 0 1.347784 -1.652489 -0.319110 29 1 0 0.552951 -2.131263 -0.929040 30 1 0 1.984407 -2.475047 0.053816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343893 0.000000 3 C 1.536415 2.118101 0.000000 4 H 2.214976 2.816891 1.104997 0.000000 5 C 2.117338 1.537057 1.582963 2.232099 0.000000 6 H 2.898184 2.236401 2.246298 2.401039 1.100855 7 C 1.472116 2.650790 2.655674 3.159690 3.566369 8 H 2.142370 3.208466 3.297723 3.485157 4.209466 9 H 2.126394 2.930693 3.465411 4.138671 4.075044 10 C 2.451667 3.744461 2.856620 3.291585 4.173027 11 H 3.380693 4.615793 3.939893 4.391775 5.183202 12 H 2.909911 4.246390 3.002017 3.054489 4.500640 13 C 2.738720 3.768273 2.542092 3.240207 3.739723 14 H 3.821907 4.861989 3.459816 4.006109 4.704985 15 H 2.901518 3.671423 3.000539 3.921006 3.800222 16 C 2.560162 3.318343 1.523513 2.169973 2.710524 17 H 3.387017 4.211266 2.161968 2.281960 3.450309 18 H 3.212371 3.614991 2.171541 2.934244 2.754049 19 C 2.656687 1.471859 3.576611 4.249028 2.646808 20 H 3.267863 2.137056 4.154566 4.595303 3.198784 21 H 2.931533 2.134593 4.149127 4.888564 3.513105 22 C 3.692965 2.441586 4.181509 4.965083 2.871778 23 H 4.529927 3.353700 5.180271 6.005268 3.951039 24 H 4.280405 2.954368 4.536621 5.153142 3.035626 25 C 3.604544 2.671139 3.711668 4.655860 2.545996 26 H 3.403308 2.779332 3.733910 4.790735 2.979877 27 H 4.693803 3.763333 4.674794 5.599818 3.471850 28 C 3.212870 2.520713 2.696523 3.523464 1.528753 29 H 3.466419 3.168980 2.731128 3.621660 2.175604 30 H 4.151756 3.360153 3.451216 4.063386 2.166763 6 7 8 9 10 6 H 0.000000 7 C 4.354953 0.000000 8 H 4.805510 1.107919 0.000000 9 H 4.954994 1.109521 1.770475 0.000000 10 C 5.004952 1.545319 2.191733 2.192890 0.000000 11 H 6.059696 2.181051 2.654521 2.398182 1.104524 12 H 5.154353 2.178646 2.391672 3.066562 1.106545 13 C 4.670383 2.557603 3.487912 3.020084 1.539173 14 H 5.588685 3.505712 4.333059 3.928985 2.175104 15 H 4.850221 2.762891 3.830355 2.825717 2.168758 16 C 3.483727 3.129683 3.966451 3.824833 2.573495 17 H 3.985884 3.844906 4.506428 4.673997 3.042502 18 H 3.550980 3.948381 4.883804 4.453476 3.490167 19 C 3.115692 3.628348 4.071573 3.512425 4.910756 20 H 3.322222 4.217706 4.404016 4.198588 5.602374 21 H 4.128282 3.468521 3.891034 3.032879 4.822388 22 C 3.296842 4.794448 5.426979 4.632326 5.842694 23 H 4.397527 5.441219 6.060826 5.073712 6.535495 24 H 3.086421 5.531598 6.073576 5.517392 6.577000 25 C 3.251454 4.702081 5.565147 4.601839 5.378323 26 H 3.905468 4.209221 5.164835 3.934223 4.794856 27 H 4.039999 5.764088 6.654557 5.611127 6.349764 28 C 2.182047 4.506705 5.348153 4.763229 4.937755 29 H 2.942475 4.562266 5.512604 4.836563 4.646891 30 H 2.301332 5.517253 6.291778 5.829018 5.932703 11 12 13 14 15 11 H 0.000000 12 H 1.770978 0.000000 13 C 2.177267 2.173427 0.000000 14 H 2.448889 2.545416 1.105252 0.000000 15 H 2.539015 3.083551 1.107778 1.771291 0.000000 16 C 3.517209 2.790148 1.541928 2.175080 2.172591 17 H 3.944272 2.872188 2.179292 2.372062 3.047997 18 H 4.325623 3.852746 2.177648 2.639274 2.363005 19 C 5.619890 5.529777 4.982324 6.076130 4.645416 20 H 6.337277 6.083553 5.839869 6.943501 5.623478 21 H 5.338655 5.566647 5.049738 6.121727 4.584899 22 C 6.562302 6.528110 5.525772 6.546786 5.025611 23 H 7.132017 7.313053 6.253788 7.253022 5.614850 24 H 7.389320 7.141536 6.240414 7.254059 5.859120 25 C 6.097715 6.111811 4.685788 5.587086 4.102106 26 H 5.368463 5.662463 4.101500 4.970596 3.334527 27 H 7.027408 7.101457 5.513219 6.314729 4.855142 28 C 5.831269 5.454488 4.104171 4.948410 3.846175 29 H 5.482751 5.179988 3.530123 4.207422 3.259599 30 H 6.866406 6.350350 5.060642 5.831626 4.873232 16 17 18 19 20 16 C 0.000000 17 H 1.105773 0.000000 18 H 1.110671 1.769850 0.000000 19 C 4.684225 5.635287 4.816805 0.000000 20 H 5.447538 6.301226 5.665440 1.108244 0.000000 21 H 5.087249 6.093431 5.276101 1.107759 1.770569 22 C 5.060917 6.037093 4.844419 1.547096 2.193389 23 H 5.967037 6.989515 5.713056 2.183670 2.708570 24 H 5.542842 6.412889 5.296278 2.181584 2.363623 25 C 4.174343 5.163007 3.695989 2.554278 3.463068 26 H 3.948907 5.018725 3.527608 2.756635 3.824019 27 H 4.976492 5.915050 4.310064 3.504653 4.320844 28 C 3.149987 3.974636 2.625508 3.121295 3.885970 29 H 2.600954 3.393475 1.781862 3.962584 4.829452 30 H 3.926758 4.568461 3.311448 3.808403 4.380376 21 22 23 24 25 21 H 0.000000 22 C 2.197287 0.000000 23 H 2.375192 1.104036 0.000000 24 H 3.049500 1.106093 1.770527 0.000000 25 C 3.079020 1.540004 2.179132 2.173782 0.000000 26 H 2.908783 2.170111 2.543162 3.084191 1.108013 27 H 3.975265 2.177303 2.452873 2.548982 1.104702 28 C 3.893272 2.571596 3.517134 2.785096 1.543909 29 H 4.568424 3.496042 4.331725 3.847037 2.179317 30 H 4.701925 3.016738 3.925984 2.833541 2.180563 26 27 28 29 30 26 H 0.000000 27 H 1.771081 0.000000 28 C 2.175027 2.177410 0.000000 29 H 2.379256 2.622869 1.110404 0.000000 30 H 3.057358 2.388415 1.104973 1.770101 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): 1.7103413 0.7287972 0.6192855 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 420.9970717571 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000047 -0.000040 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) = 0.116157244166E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=2.94D-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 -0.000154651 0.000057253 0.000165849 2 6 -0.000142136 0.000099263 -0.000282173 3 6 -0.000019023 -0.000050052 -0.000119729 4 1 -0.000019477 -0.000030856 -0.000028481 5 6 0.000018103 0.000133485 0.000057692 6 1 -0.000008526 0.000047643 0.000015688 7 6 -0.000391744 0.000082321 0.000839823 8 1 -0.000043477 -0.000065464 0.000096411 9 1 -0.000057984 0.000051894 0.000126168 10 6 -0.000175775 -0.000004872 0.000329799 11 1 -0.000020513 0.000010037 0.000050673 12 1 -0.000010762 -0.000047650 0.000001987 13 6 0.000255379 0.000448638 -0.000255969 14 1 0.000042093 0.000041010 -0.000051531 15 1 0.000022705 0.000083733 0.000009347 16 6 0.000344392 0.000174582 -0.000618380 17 1 0.000043070 -0.000016290 -0.000096344 18 1 0.000050627 0.000061897 -0.000063649 19 6 -0.000296425 0.000146677 -0.000804906 20 1 -0.000043063 0.000072856 -0.000113947 21 1 -0.000041192 -0.000053606 -0.000110388 22 6 -0.000026774 -0.000125742 -0.000072502 23 1 0.000005743 -0.000034639 -0.000011305 24 1 -0.000021389 0.000031816 0.000021011 25 6 0.000305222 -0.000606749 0.000236782 26 1 0.000038209 -0.000091902 -0.000005241 27 1 0.000039893 -0.000060994 0.000060817 28 6 0.000254216 -0.000302193 0.000494570 29 1 0.000035330 -0.000050452 0.000051708 30 1 0.000017928 -0.000001646 0.000076220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839823 RMS 0.000208798 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 = 0.013876396 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.62702 # 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 -0.543457 0.771540 0.620263 2 6 0 0.790840 0.612379 0.637191 3 6 0 -0.843251 -0.702800 0.931902 4 1 0 -1.219636 -0.859752 1.958704 5 6 0 0.724976 -0.906618 0.862618 6 1 0 1.145117 -1.251029 1.820268 7 6 0 -1.566717 1.749325 0.215254 8 1 0 -1.815173 2.442766 1.042858 9 1 0 -1.183393 2.384029 -0.610023 10 6 0 -2.829266 0.982856 -0.239424 11 1 0 -3.441546 1.629297 -0.892986 12 1 0 -3.454012 0.748297 0.643234 13 6 0 -2.477686 -0.321302 -0.977458 14 1 0 -3.395972 -0.765565 -1.402790 15 1 0 -1.820342 -0.082440 -1.836545 16 6 0 -1.775153 -1.359243 -0.079189 17 1 0 -2.532015 -1.965094 0.452532 18 1 0 -1.206602 -2.070129 -0.715700 19 6 0 2.035949 1.325372 0.308831 20 1 0 2.522925 1.718807 1.223300 21 1 0 1.829548 2.205555 -0.331440 22 6 0 2.976655 0.333552 -0.415551 23 1 0 3.653824 0.885940 -1.090262 24 1 0 3.619880 -0.174554 0.327130 25 6 0 2.186561 -0.720436 -1.213269 26 1 0 1.512149 -0.203378 -1.924251 27 1 0 2.881310 -1.322534 -1.825803 28 6 0 1.350715 -1.655921 -0.313546 29 1 0 0.557365 -2.138394 -0.922648 30 1 0 1.987398 -2.476148 0.064443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343863 0.000000 3 C 1.536448 2.118207 0.000000 4 H 2.215797 2.820564 1.104818 0.000000 5 C 2.117516 1.537045 1.582934 2.232738 0.000000 6 H 2.895183 2.235503 2.245742 2.400899 1.101014 7 C 1.472127 2.651180 2.655166 3.157114 3.567209 8 H 2.142159 3.210325 3.294166 3.478515 4.207519 9 H 2.126792 2.931191 3.467239 4.137849 4.079081 10 C 2.451253 3.743110 2.856168 3.289055 4.173398 11 H 3.380027 4.613962 3.939546 4.389121 5.183909 12 H 2.910738 4.247032 3.000848 3.051020 4.500091 13 C 2.736468 3.763259 2.542160 3.239393 3.739722 14 H 3.819983 4.856916 3.459929 4.005615 4.704697 15 H 2.897520 3.663388 3.000641 3.920329 3.800446 16 C 2.558621 3.314334 1.523700 2.170507 2.709707 17 H 3.386984 4.209373 2.162199 2.283128 3.449135 18 H 3.209305 3.607760 2.171682 2.935579 2.752424 19 C 2.656513 1.471896 3.576520 4.253903 2.647095 20 H 3.265528 2.137248 4.156950 4.603971 3.202432 21 H 2.931431 2.134331 4.147097 4.892687 3.511619 22 C 3.695394 2.442089 4.181068 4.966882 2.870853 23 H 4.533889 3.354937 5.180436 6.007848 3.950335 24 H 4.279532 2.952773 4.534791 5.152906 3.033666 25 C 3.611209 2.673692 3.712388 4.656501 2.545623 26 H 3.413288 2.783295 3.735631 4.792788 2.980071 27 H 4.700789 3.765673 4.675613 5.599502 3.471364 28 C 3.217523 2.522408 2.696862 3.521890 1.528517 29 H 3.472765 3.170861 2.731668 3.618680 2.175440 30 H 4.154713 3.361367 3.451060 4.060299 2.166613 6 7 8 9 10 6 H 0.000000 7 C 4.351120 0.000000 8 H 4.797062 1.107935 0.000000 9 H 4.953981 1.109445 1.770484 0.000000 10 C 5.002829 1.545392 2.191797 2.193064 0.000000 11 H 6.057681 2.181188 2.655996 2.397695 1.104498 12 H 5.151185 2.178786 2.390967 3.066266 1.106531 13 C 4.670800 2.557328 3.487216 3.021428 1.539198 14 H 5.589746 3.505554 4.332840 3.929876 2.175212 15 H 4.850962 2.762167 3.829838 2.827284 2.168774 16 C 3.485344 3.129431 3.964324 3.826755 2.573375 17 H 3.987717 3.845128 4.504617 4.675754 3.042625 18 H 3.554243 3.947732 4.881507 4.455472 3.490071 19 C 3.117029 3.628733 4.076580 3.511298 4.907976 20 H 3.327860 4.212157 4.401792 4.188125 5.597065 21 H 4.128712 3.470106 3.902429 3.031052 4.817469 22 C 3.296107 4.800475 5.434828 4.642012 5.844770 23 H 4.396753 5.450124 6.073206 5.086606 6.539402 24 H 3.084269 5.533048 6.074737 5.522321 6.576630 25 C 3.250920 4.714604 5.577618 4.621493 5.385917 26 H 3.905600 4.227286 5.184292 3.960785 4.805589 27 H 4.038975 5.778164 6.668107 5.633698 6.359411 28 C 2.181598 4.515168 5.353682 4.778159 4.943772 29 H 2.942186 4.573938 5.520795 4.855954 4.655993 30 H 2.300712 5.523504 6.293850 5.842101 5.937785 11 12 13 14 15 11 H 0.000000 12 H 1.770957 0.000000 13 C 2.177383 2.173453 0.000000 14 H 2.448947 2.545852 1.105226 0.000000 15 H 2.539419 3.083554 1.107785 1.771274 0.000000 16 C 3.517172 2.789657 1.541999 2.175184 2.172686 17 H 3.944275 2.872096 2.179420 2.372237 3.048071 18 H 4.325755 3.852412 2.177744 2.639568 2.363023 19 C 5.616020 5.530328 4.973830 6.066913 4.632014 20 H 6.329423 6.082939 5.831938 6.935545 5.609912 21 H 5.332151 5.566830 5.035337 6.105849 4.563108 22 C 6.565074 6.530430 5.522175 6.541641 5.020304 23 H 7.136929 7.317464 6.250246 7.247396 5.609027 24 H 7.389607 7.140835 6.237291 7.250109 5.855424 25 C 6.107324 6.117176 4.687229 5.585931 4.104970 26 H 5.381570 5.671016 4.102330 4.967658 3.335838 27 H 7.040026 7.107799 5.517336 6.316124 4.862456 28 C 5.839021 5.457206 4.108363 4.950780 3.853696 29 H 5.494330 5.184219 3.537848 4.212371 3.273476 30 H 6.873483 6.351455 5.066152 5.836054 4.882875 16 17 18 19 20 16 C 0.000000 17 H 1.105723 0.000000 18 H 1.110746 1.769892 0.000000 19 C 4.677843 5.631529 4.805542 0.000000 20 H 5.444662 6.302192 5.659075 1.108237 0.000000 21 H 5.075951 6.085405 5.258073 1.107822 1.770568 22 C 5.055529 6.031814 4.833984 1.547050 2.193316 23 H 5.961283 6.983781 5.701085 2.183593 2.706505 24 H 5.538498 6.408398 5.289199 2.181502 2.364581 25 C 4.170058 5.156455 3.685485 2.554369 3.464089 26 H 3.942922 5.010789 3.512401 2.756465 3.824074 27 H 4.973395 5.908281 4.301424 3.504669 4.321484 28 C 3.148649 3.969642 2.621673 3.121699 3.889056 29 H 2.599835 3.386063 1.777376 3.962377 4.831823 30 H 3.927454 4.564743 3.312870 3.809677 4.384904 21 22 23 24 25 21 H 0.000000 22 C 2.197117 0.000000 23 H 2.375958 1.104049 0.000000 24 H 3.050233 1.106113 1.770537 0.000000 25 C 3.076768 1.539965 2.179090 2.173756 0.000000 26 H 2.905296 2.170079 2.543407 3.084165 1.108005 27 H 3.973253 2.177274 2.452581 2.549208 1.104716 28 C 3.891091 2.571398 3.516909 2.784604 1.543785 29 H 4.564851 3.495801 4.331598 3.846766 2.179299 30 H 4.701061 3.017190 3.926060 2.833961 2.180536 26 27 28 29 30 26 H 0.000000 27 H 1.771103 0.000000 28 C 2.174928 2.177335 0.000000 29 H 2.378888 2.623364 1.110491 0.000000 30 H 3.057163 2.388081 1.104994 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): 1.7106062 0.7287335 0.6189743 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 420.9851280462 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000048 -0.000036 0.000045 Rot= 1.000000 -0.000008 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) = 0.115010919014E-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=6.70D-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=2.90D-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 -0.000142562 0.000048871 0.000150965 2 6 -0.000132592 0.000087730 -0.000263843 3 6 -0.000017881 -0.000049966 -0.000112980 4 1 -0.000017210 -0.000028735 -0.000026742 5 6 0.000016629 0.000118855 0.000045626 6 1 -0.000008129 0.000043626 0.000013144 7 6 -0.000355577 0.000070189 0.000770483 8 1 -0.000038596 -0.000061739 0.000086528 9 1 -0.000053335 0.000045354 0.000117337 10 6 -0.000161224 0.000000042 0.000303061 11 1 -0.000018369 0.000009440 0.000046525 12 1 -0.000009505 -0.000042490 0.000000997 13 6 0.000225045 0.000416590 -0.000227557 14 1 0.000037780 0.000038824 -0.000046055 15 1 0.000019284 0.000076396 0.000009797 16 6 0.000306250 0.000164467 -0.000562287 17 1 0.000039010 -0.000013188 -0.000087860 18 1 0.000044380 0.000057103 -0.000057239 19 6 -0.000278574 0.000133275 -0.000746078 20 1 -0.000041880 0.000066264 -0.000108238 21 1 -0.000038158 -0.000052635 -0.000100554 22 6 -0.000022048 -0.000108508 -0.000060914 23 1 0.000005412 -0.000031153 -0.000009311 24 1 -0.000020556 0.000031247 0.000019031 25 6 0.000297714 -0.000556898 0.000224037 26 1 0.000038251 -0.000085790 -0.000004132 27 1 0.000038249 -0.000055058 0.000058395 28 6 0.000238748 -0.000275649 0.000451200 29 1 0.000033456 -0.000045529 0.000047052 30 1 0.000015986 -0.000000935 0.000069613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770483 RMS 0.000191870 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 = 0.015126585 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.80243 # 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 -0.545201 0.771990 0.622162 2 6 0 0.789186 0.613361 0.633923 3 6 0 -0.843417 -0.703388 0.930534 4 1 0 -1.222362 -0.864072 1.955629 5 6 0 0.725139 -0.905127 0.863177 6 1 0 1.144262 -1.244917 1.823107 7 6 0 -1.571148 1.750089 0.224745 8 1 0 -1.821652 2.435890 1.058099 9 1 0 -1.190094 2.392690 -0.595355 10 6 0 -2.831296 0.982951 -0.235669 11 1 0 -3.444446 1.631299 -0.886474 12 1 0 -3.456539 0.741869 0.644860 13 6 0 -2.474971 -0.316216 -0.980256 14 1 0 -3.391198 -0.760540 -1.409872 15 1 0 -1.816527 -0.070909 -1.836689 16 6 0 -1.771451 -1.357158 -0.086114 17 1 0 -2.527633 -1.968093 0.440634 18 1 0 -1.199398 -2.062901 -0.725315 19 6 0 2.032403 1.326937 0.299562 20 1 0 2.518158 1.730006 1.210470 21 1 0 1.823143 2.200854 -0.348428 22 6 0 2.976462 0.332215 -0.416321 23 1 0 3.654993 0.881672 -1.092079 24 1 0 3.618091 -0.170781 0.331233 25 6 0 2.190338 -0.727362 -1.210471 26 1 0 1.516993 -0.215286 -1.926045 27 1 0 2.887794 -1.331567 -1.817863 28 6 0 1.353702 -1.659325 -0.308033 29 1 0 0.561877 -2.145407 -0.916391 30 1 0 1.990349 -2.477255 0.075023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343834 0.000000 3 C 1.536479 2.118301 0.000000 4 H 2.216615 2.824188 1.104644 0.000000 5 C 2.117681 1.537031 1.582910 2.233360 0.000000 6 H 2.892139 2.234600 2.245174 2.400732 1.101176 7 C 1.472136 2.651557 2.654671 3.154592 3.568011 8 H 2.141946 3.212167 3.290636 3.471954 4.205536 9 H 2.127182 2.931669 3.469037 4.137035 4.083017 10 C 2.450838 3.741748 2.855771 3.286632 4.173790 11 H 3.379352 4.612098 3.939243 4.386581 5.184610 12 H 2.911583 4.247684 2.999797 3.047738 4.499632 13 C 2.734218 3.758245 2.542241 3.238610 3.739754 14 H 3.818051 4.851836 3.460051 4.005142 4.704454 15 H 2.893561 3.655392 3.000749 3.919670 3.800692 16 C 2.557072 3.310326 1.523888 2.171024 2.708956 17 H 3.386894 4.207441 2.162422 2.284252 3.448038 18 H 3.206287 3.600607 2.171828 2.936865 2.750925 19 C 2.656328 1.471930 3.576407 4.258706 2.647398 20 H 3.263138 2.137439 4.159321 4.612590 3.206159 21 H 2.931339 2.134060 4.144985 4.896688 3.510088 22 C 3.697832 2.442587 4.180666 4.968639 2.869946 23 H 4.537872 3.356177 5.180644 6.010386 3.949648 24 H 4.278605 2.951136 4.532978 5.152601 3.031732 25 C 3.617980 2.676295 3.713240 4.657188 2.545275 26 H 3.423553 2.787435 3.737622 4.795037 2.980381 27 H 4.707880 3.768045 4.676562 5.599212 3.470865 28 C 3.222172 2.524097 2.697257 3.520326 1.528280 29 H 3.479077 3.172687 2.732289 3.615774 2.175272 30 H 4.157640 3.362599 3.450904 4.057160 2.166456 6 7 8 9 10 6 H 0.000000 7 C 4.347215 0.000000 8 H 4.788552 1.107951 0.000000 9 H 4.952814 1.109371 1.770492 0.000000 10 C 5.000701 1.545462 2.191860 2.193236 0.000000 11 H 6.055633 2.181322 2.657479 2.397201 1.104471 12 H 5.148102 2.178922 2.390257 3.065961 1.106517 13 C 4.671207 2.557057 3.486518 3.022786 1.539224 14 H 5.590812 3.505397 4.332611 3.930796 2.175317 15 H 4.851667 2.761477 3.829343 2.828895 2.168788 16 C 3.486990 3.129176 3.962192 3.828664 2.573276 17 H 3.989615 3.845303 4.502749 4.677470 3.042739 18 H 3.557568 3.947114 4.879231 4.457496 3.489994 19 C 3.118401 3.629083 4.081532 3.510156 4.905137 20 H 3.333629 4.206481 4.399482 4.177473 5.591607 21 H 4.129139 3.471733 3.913833 3.029417 4.812463 22 C 3.295352 4.806464 5.442543 4.651645 5.846892 23 H 4.395960 5.459004 6.085433 5.099487 6.543366 24 H 3.082091 5.534373 6.075679 5.527078 6.576250 25 C 3.250344 4.727197 5.590049 4.641165 5.393720 26 H 3.905792 4.245611 5.203884 3.987555 4.816717 27 H 4.037831 5.792325 6.681601 5.656306 6.369327 28 C 2.181137 4.523572 5.359103 4.792941 4.949855 29 H 2.941922 4.585507 5.528844 4.875120 4.665151 30 H 2.300069 5.529658 6.295776 5.854997 5.942880 11 12 13 14 15 11 H 0.000000 12 H 1.770937 0.000000 13 C 2.177497 2.173481 0.000000 14 H 2.449015 2.546257 1.105200 0.000000 15 H 2.539791 3.083558 1.107791 1.771257 0.000000 16 C 3.517154 2.789222 1.542074 2.175287 2.172782 17 H 3.944286 2.872015 2.179541 2.372405 3.048144 18 H 4.325891 3.852117 2.177841 2.639840 2.363056 19 C 5.612059 5.530825 4.965311 6.057655 4.618637 20 H 6.321358 6.082215 5.823885 6.927445 5.596246 21 H 5.325540 5.566893 5.020819 6.089816 4.541258 22 C 6.567856 6.532796 5.518751 6.536693 5.015247 23 H 7.141866 7.321911 6.246911 7.242006 5.603515 24 H 7.389840 7.140146 6.234305 7.246337 5.851917 25 C 6.117111 6.122754 4.689045 5.585195 4.108290 26 H 5.395041 5.679940 4.103715 4.965287 3.337841 27 H 7.052895 7.114402 5.521936 6.318091 4.870344 28 C 5.846796 5.460051 4.112731 4.953376 3.861373 29 H 5.505909 5.188597 3.545767 4.217604 3.287446 30 H 6.880531 6.352643 5.071764 5.840640 4.892592 16 17 18 19 20 16 C 0.000000 17 H 1.105675 0.000000 18 H 1.110809 1.769926 0.000000 19 C 4.671447 5.627705 4.794363 0.000000 20 H 5.441733 6.303062 5.652754 1.108231 0.000000 21 H 5.064520 6.077170 5.239981 1.107886 1.770568 22 C 5.050316 6.026679 4.823885 1.547000 2.193242 23 H 5.955721 6.978197 5.689476 2.183511 2.704403 24 H 5.534332 6.404079 5.282481 2.181415 2.365566 25 C 4.166124 5.150225 3.675506 2.554465 3.465124 26 H 3.937395 5.003249 3.497743 2.756343 3.824163 27 H 4.970732 5.901935 4.293443 3.504687 4.322114 28 C 3.147559 3.964922 2.618265 3.122110 3.892220 29 H 2.599060 3.379058 1.773529 3.962091 4.834191 30 H 3.928323 4.561259 3.314622 3.811045 4.389632 21 22 23 24 25 21 H 0.000000 22 C 2.196945 0.000000 23 H 2.376748 1.104063 0.000000 24 H 3.050973 1.106133 1.770547 0.000000 25 C 3.074476 1.539926 2.179042 2.173733 0.000000 26 H 2.901781 2.170040 2.543592 3.084137 1.107998 27 H 3.971237 2.177236 2.452302 2.549387 1.104733 28 C 3.888829 2.571247 3.516722 2.784221 1.543668 29 H 4.561070 3.495555 4.331448 3.846577 2.179270 30 H 4.700210 3.017774 3.926265 2.834609 2.180509 26 27 28 29 30 26 H 0.000000 27 H 1.771125 0.000000 28 C 2.174827 2.177258 0.000000 29 H 2.378448 2.623905 1.110568 0.000000 30 H 3.056934 2.387683 1.105017 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): 1.7109317 0.7286319 0.6186450 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 420.9711035604 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000049 -0.000033 0.000048 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) = 0.113961282620E-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=6.65D-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=2.85D-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 -0.000130364 0.000041857 0.000136093 2 6 -0.000122727 0.000077557 -0.000245264 3 6 -0.000016579 -0.000048632 -0.000105621 4 1 -0.000015035 -0.000026474 -0.000024957 5 6 0.000015207 0.000105468 0.000034369 6 1 -0.000007645 0.000039689 0.000010675 7 6 -0.000320639 0.000059151 0.000701341 8 1 -0.000033925 -0.000057870 0.000076777 9 1 -0.000048845 0.000039039 0.000108415 10 6 -0.000147144 0.000003428 0.000277074 11 1 -0.000016395 0.000008676 0.000042521 12 1 -0.000008212 -0.000037631 0.000000147 13 6 0.000196274 0.000383354 -0.000200130 14 1 0.000033651 0.000036402 -0.000040726 15 1 0.000016021 0.000069122 0.000010151 16 6 0.000270632 0.000153460 -0.000507312 17 1 0.000035261 -0.000010419 -0.000079599 18 1 0.000038586 0.000052431 -0.000050998 19 6 -0.000259096 0.000120085 -0.000686715 20 1 -0.000040527 0.000059603 -0.000102445 21 1 -0.000034827 -0.000051608 -0.000090682 22 6 -0.000017292 -0.000093568 -0.000048620 23 1 0.000005244 -0.000027979 -0.000007166 24 1 -0.000019915 0.000030284 0.000017148 25 6 0.000287971 -0.000507075 0.000210343 26 1 0.000038119 -0.000079484 -0.000002991 27 1 0.000036238 -0.000049147 0.000055775 28 6 0.000220966 -0.000248817 0.000407197 29 1 0.000031188 -0.000040512 0.000042316 30 1 0.000013808 -0.000000389 0.000062886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701341 RMS 0.000175015 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 = 0.016635778 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 12.97784 # 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 -0.546950 0.772397 0.624041 2 6 0 0.787509 0.614303 0.630593 3 6 0 -0.843584 -0.704012 0.929137 4 1 0 -1.225002 -0.868440 1.952535 5 6 0 0.725297 -0.903669 0.863639 6 1 0 1.143407 -1.238843 1.825821 7 6 0 -1.575538 1.750785 0.234212 8 1 0 -1.828007 2.428942 1.073231 9 1 0 -1.196750 2.401181 -0.580678 10 6 0 -2.833334 0.983092 -0.231898 11 1 0 -3.447316 1.633351 -0.879965 12 1 0 -3.459070 0.735586 0.646478 13 6 0 -2.472382 -0.311095 -0.982955 14 1 0 -3.386597 -0.755415 -1.416774 15 1 0 -1.812900 -0.059435 -1.836750 16 6 0 -1.767865 -1.355031 -0.092961 17 1 0 -2.523364 -1.970926 0.428875 18 1 0 -1.192441 -2.055686 -0.734819 19 6 0 2.028784 1.328475 0.290209 20 1 0 2.513205 1.741300 1.197443 21 1 0 1.816630 2.195952 -0.365561 22 6 0 2.976324 0.330940 -0.416991 23 1 0 3.656269 0.877482 -1.093714 24 1 0 3.616276 -0.166847 0.335502 25 6 0 2.194341 -0.734285 -1.207592 26 1 0 1.522220 -0.227279 -1.927899 27 1 0 2.894632 -1.340588 -1.809639 28 6 0 1.356723 -1.662694 -0.302594 29 1 0 0.566451 -2.152258 -0.910301 30 1 0 1.993213 -2.478389 0.085524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343807 0.000000 3 C 1.536508 2.118383 0.000000 4 H 2.217430 2.827766 1.104473 0.000000 5 C 2.117833 1.537017 1.582890 2.233966 0.000000 6 H 2.889059 2.233693 2.244598 2.400545 1.101341 7 C 1.472143 2.651924 2.654187 3.152118 3.568774 8 H 2.141733 3.213995 3.287134 3.465474 4.203520 9 H 2.127564 2.932132 3.470806 4.136229 4.086851 10 C 2.450424 3.740375 2.855421 3.284304 4.174198 11 H 3.378669 4.610205 3.938977 4.384141 5.185299 12 H 2.912439 4.248340 2.998851 3.044625 4.499249 13 C 2.731973 3.753236 2.542333 3.237853 3.739813 14 H 3.816115 4.846752 3.460182 4.004687 4.704247 15 H 2.889648 3.647441 3.000864 3.919030 3.800958 16 C 2.555519 3.306319 1.524076 2.171527 2.708260 17 H 3.386757 4.205470 2.162636 2.285336 3.447007 18 H 3.203313 3.593521 2.171975 2.938110 2.749533 19 C 2.656139 1.471960 3.576273 4.263436 2.647710 20 H 3.260692 2.137632 4.161679 4.621158 3.209969 21 H 2.931268 2.133782 4.142797 4.900570 3.508502 22 C 3.700282 2.443079 4.180297 4.970343 2.869041 23 H 4.541892 3.357422 5.180900 6.012877 3.948966 24 H 4.277602 2.949440 4.531148 5.152184 3.029785 25 C 3.624864 2.678952 3.714231 4.657930 2.544952 26 H 3.434125 2.791763 3.739914 4.797509 2.980819 27 H 4.715081 3.770451 4.677647 5.598952 3.470350 28 C 3.226807 2.525778 2.697699 3.518771 1.528043 29 H 3.485322 3.174441 2.732974 3.612939 2.175102 30 H 4.160533 3.363862 3.450727 4.053959 2.166292 6 7 8 9 10 6 H 0.000000 7 C 4.343243 0.000000 8 H 4.779993 1.107966 0.000000 9 H 4.951500 1.109298 1.770501 0.000000 10 C 4.998567 1.545530 2.191923 2.193406 0.000000 11 H 6.053554 2.181452 2.658967 2.396703 1.104446 12 H 5.145096 2.179056 2.389547 3.065650 1.106503 13 C 4.671602 2.556790 3.485817 3.024153 1.539251 14 H 5.591875 3.505243 4.332373 3.931740 2.175417 15 H 4.852338 2.760819 3.828869 2.830545 2.168801 16 C 3.488658 3.128918 3.960059 3.830557 2.573198 17 H 3.991568 3.845439 4.500839 4.679148 3.042848 18 H 3.560941 3.946519 4.876974 4.459534 3.489933 19 C 3.119795 3.629410 4.086439 3.509019 4.902252 20 H 3.339529 4.200682 4.397091 4.166645 5.585999 21 H 4.129552 3.473428 3.925275 3.028011 4.807396 22 C 3.294542 4.812429 5.450135 4.661249 5.849076 23 H 4.395110 5.467893 6.097538 5.112403 6.547430 24 H 3.079823 5.535568 6.076395 5.531670 6.575848 25 C 3.249713 4.739869 5.602449 4.660865 5.401748 26 H 3.906044 4.264220 5.223630 4.014550 4.828279 27 H 4.036548 5.806577 6.695044 5.678960 6.379526 28 C 2.180666 4.531904 5.364408 4.807560 4.955982 29 H 2.941695 4.596931 5.536716 4.894010 4.674312 30 H 2.299409 5.535703 6.297554 5.867700 5.947955 11 12 13 14 15 11 H 0.000000 12 H 1.770917 0.000000 13 C 2.177608 2.173510 0.000000 14 H 2.449092 2.546634 1.105174 0.000000 15 H 2.540133 3.083562 1.107797 1.771240 0.000000 16 C 3.517152 2.788839 1.542152 2.175388 2.172877 17 H 3.944307 2.871951 2.179656 2.372564 3.048215 18 H 4.326029 3.851855 2.177939 2.640093 2.363100 19 C 5.608024 5.531273 4.956776 6.048367 4.605299 20 H 6.313089 6.081373 5.815714 6.919204 5.582487 21 H 5.318859 5.566857 5.006204 6.073647 4.519364 22 C 6.570675 6.535212 5.515516 6.531960 5.010466 23 H 7.146884 7.326422 6.243825 7.236898 5.598368 24 H 7.390021 7.139440 6.231443 7.242729 5.848604 25 C 6.127098 6.128552 4.691252 5.584897 4.112085 26 H 5.408919 5.689269 4.105702 4.963533 3.340585 27 H 7.066039 7.121273 5.527033 6.320649 4.878826 28 C 5.854576 5.462998 4.117250 4.956172 3.869184 29 H 5.517435 5.193075 3.553824 4.223065 3.301444 30 H 6.887520 6.353873 5.077435 5.845332 4.902344 16 17 18 19 20 16 C 0.000000 17 H 1.105630 0.000000 18 H 1.110861 1.769951 0.000000 19 C 4.665037 5.623818 4.783255 0.000000 20 H 5.438747 6.303836 5.646464 1.108225 0.000000 21 H 5.052959 6.068735 5.221809 1.107952 1.770567 22 C 5.045278 6.021681 4.814104 1.546946 2.193169 23 H 5.950366 6.972774 5.678228 2.183426 2.702254 24 H 5.530311 6.399891 5.276084 2.181323 2.366586 25 C 4.162548 5.144322 3.666048 2.554564 3.466177 26 H 3.932364 4.996143 3.483662 2.756263 3.824280 27 H 4.968508 5.896012 4.286114 3.504705 4.322738 28 C 3.146689 3.960446 2.615243 3.122527 3.895476 29 H 2.598586 3.372423 1.770261 3.961710 4.836551 30 H 3.929313 4.557947 3.316630 3.812529 4.394602 21 22 23 24 25 21 H 0.000000 22 C 2.196771 0.000000 23 H 2.377571 1.104078 0.000000 24 H 3.051726 1.106154 1.770560 0.000000 25 C 3.072127 1.539887 2.178989 2.173712 0.000000 26 H 2.898211 2.169993 2.543723 3.084106 1.107991 27 H 3.969202 2.177188 2.452035 2.549523 1.104750 28 C 3.886467 2.571142 3.516572 2.783937 1.543557 29 H 4.557040 3.495298 4.331274 3.846467 2.179232 30 H 4.699374 3.018502 3.926605 2.835498 2.180482 26 27 28 29 30 26 H 0.000000 27 H 1.771145 0.000000 28 C 2.174724 2.177178 0.000000 29 H 2.377928 2.624508 1.110635 0.000000 30 H 3.056665 2.387214 1.105040 1.770220 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): 1.7113266 0.7284918 0.6182965 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 420.9551092944 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.113007855011E-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=1.41D-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 -0.000118087 0.000036023 0.000121203 2 6 -0.000112569 0.000068569 -0.000226460 3 6 -0.000015149 -0.000046236 -0.000097768 4 1 -0.000012948 -0.000024095 -0.000023131 5 6 0.000013853 0.000093150 0.000023881 6 1 -0.000007085 0.000035824 0.000008290 7 6 -0.000286810 0.000049175 0.000632452 8 1 -0.000029442 -0.000053858 0.000067171 9 1 -0.000044495 0.000032951 0.000099410 10 6 -0.000133519 0.000005506 0.000251787 11 1 -0.000014576 0.000007770 0.000038651 12 1 -0.000006893 -0.000033040 -0.000000570 13 6 0.000168873 0.000349119 -0.000173648 14 1 0.000029680 0.000033771 -0.000035542 15 1 0.000012903 0.000061913 0.000010409 16 6 0.000237181 0.000141649 -0.000453404 17 1 0.000031774 -0.000007945 -0.000071540 18 1 0.000033183 0.000047859 -0.000044916 19 6 -0.000238146 0.000107184 -0.000626867 20 1 -0.000039025 0.000052874 -0.000096588 21 1 -0.000031228 -0.000050529 -0.000080756 22 6 -0.000012535 -0.000080555 -0.000035792 23 1 0.000005197 -0.000025063 -0.000004897 24 1 -0.000019438 0.000028993 0.000015329 25 6 0.000276200 -0.000457382 0.000195763 26 1 0.000037819 -0.000073025 -0.000001815 27 1 0.000033882 -0.000043259 0.000052978 28 6 0.000201345 -0.000221892 0.000362771 29 1 0.000028594 -0.000035458 0.000037514 30 1 0.000011463 0.000000008 0.000056084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632452 RMS 0.000158240 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 = 0.018486294 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 13.15325 # 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 -0.548704 0.772765 0.625893 2 6 0 0.785808 0.615212 0.627191 3 6 0 -0.843750 -0.704664 0.927712 4 1 0 -1.227552 -0.872841 1.949427 5 6 0 0.725451 -0.902237 0.863995 6 1 0 1.142564 -1.232803 1.828393 7 6 0 -1.579892 1.751417 0.243646 8 1 0 -1.834238 2.421930 1.088242 9 1 0 -1.203376 2.409497 -0.566013 10 6 0 -2.835389 0.983272 -0.228101 11 1 0 -3.450176 1.635440 -0.873440 12 1 0 -3.461600 0.729439 0.648110 13 6 0 -2.469928 -0.305950 -0.985546 14 1 0 -3.382182 -0.750206 -1.423477 15 1 0 -1.809479 -0.048026 -1.836729 16 6 0 -1.764394 -1.352864 -0.099727 17 1 0 -2.519196 -1.973606 0.417262 18 1 0 -1.185721 -2.048480 -0.744214 19 6 0 2.025097 1.329985 0.280766 20 1 0 2.508060 1.752700 1.184207 21 1 0 1.810030 2.190830 -0.382861 22 6 0 2.976252 0.329712 -0.417532 23 1 0 3.657700 0.873342 -1.095114 24 1 0 3.614407 -0.162779 0.339985 25 6 0 2.198587 -0.741200 -1.204626 26 1 0 1.527879 -0.239340 -1.929825 27 1 0 2.901845 -1.349599 -1.801110 28 6 0 1.359758 -1.666016 -0.297251 29 1 0 0.571053 -2.158896 -0.904420 30 1 0 1.995936 -2.479573 0.095904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343782 0.000000 3 C 1.536536 2.118453 0.000000 4 H 2.218242 2.831295 1.104305 0.000000 5 C 2.117971 1.537001 1.582873 2.234558 0.000000 6 H 2.885948 2.232783 2.244014 2.400348 1.101508 7 C 1.472148 2.652283 2.653711 3.149692 3.569499 8 H 2.141520 3.215811 3.283660 3.459078 4.201474 9 H 2.127939 2.932583 3.472541 4.135428 4.090584 10 C 2.450009 3.738992 2.855110 3.282061 4.174614 11 H 3.377979 4.608288 3.938741 4.381792 5.185976 12 H 2.913303 4.248995 2.997994 3.041661 4.498930 13 C 2.729737 3.748237 2.542437 3.237118 3.739895 14 H 3.814178 4.841668 3.460318 4.004242 4.704073 15 H 2.885785 3.639547 3.000989 3.918410 3.801244 16 C 2.553963 3.302312 1.524264 2.172017 2.707611 17 H 3.386579 4.203463 2.162844 2.286385 3.446032 18 H 3.200376 3.586493 2.172124 2.939316 2.748234 19 C 2.655948 1.471988 3.576118 4.268091 2.648028 20 H 3.258189 2.137826 4.164020 4.629668 3.213864 21 H 2.931231 2.133496 4.140535 4.904340 3.506854 22 C 3.702748 2.443562 4.179955 4.971981 2.868120 23 H 4.545967 3.358679 5.181214 6.015320 3.948275 24 H 4.276504 2.947665 4.529263 5.151608 3.027780 25 C 3.631872 2.681669 3.715375 4.658734 2.544652 26 H 3.445032 2.796293 3.742548 4.800242 2.981402 27 H 4.722400 3.772895 4.678877 5.598727 3.469814 28 C 3.231420 2.527451 2.698180 3.517223 1.527807 29 H 3.491468 3.176102 2.733709 3.610175 2.174930 30 H 4.163386 3.365170 3.450510 4.050680 2.166121 6 7 8 9 10 6 H 0.000000 7 C 4.339211 0.000000 8 H 4.771398 1.107982 0.000000 9 H 4.950046 1.109225 1.770509 0.000000 10 C 4.996425 1.545595 2.191986 2.193575 0.000000 11 H 6.051443 2.181580 2.660455 2.396202 1.104422 12 H 5.142157 2.179186 2.388838 3.065332 1.106488 13 C 4.671981 2.556527 3.485115 3.025527 1.539278 14 H 5.592932 3.505091 4.332126 3.932705 2.175512 15 H 4.852975 2.760192 3.828414 2.832225 2.168813 16 C 3.490339 3.128659 3.957931 3.832430 2.573138 17 H 3.993565 3.845547 4.498902 4.680791 3.042959 18 H 3.564343 3.945941 4.874734 4.461572 3.489885 19 C 3.121201 3.629729 4.091311 3.507908 4.899335 20 H 3.345562 4.194760 4.394614 4.155648 5.580241 21 H 4.129942 3.475222 3.936780 3.026875 4.802298 22 C 3.293637 4.818386 5.457613 4.670850 5.851341 23 H 4.394161 5.476830 6.109546 5.125405 6.551642 24 H 3.077389 5.536621 6.076870 5.536106 6.575411 25 C 3.249009 4.752634 5.614829 4.680605 5.410020 26 H 3.906359 4.283144 5.243560 4.041790 4.840325 27 H 4.035097 5.820935 6.708447 5.701675 6.390031 28 C 2.180185 4.540149 5.369590 4.822001 4.962133 29 H 2.941520 4.608163 5.544375 4.912568 4.683425 30 H 2.298738 5.541628 6.299182 5.880198 5.952980 11 12 13 14 15 11 H 0.000000 12 H 1.770898 0.000000 13 C 2.177716 2.173540 0.000000 14 H 2.449178 2.546985 1.105149 0.000000 15 H 2.540446 3.083566 1.107804 1.771223 0.000000 16 C 3.517165 2.788504 1.542233 2.175488 2.172973 17 H 3.944343 2.871911 2.179765 2.372715 3.048283 18 H 4.326167 3.851627 2.178036 2.640333 2.363150 19 C 5.603936 5.531676 4.948240 6.039065 4.592023 20 H 6.304620 6.080403 5.807430 6.910826 5.568646 21 H 5.312145 5.566744 4.991510 6.057363 4.497449 22 C 6.573564 6.537684 5.512493 6.527467 5.005999 23 H 7.152051 7.331028 6.241039 7.232128 5.593654 24 H 7.390150 7.138688 6.228697 7.239277 5.845493 25 C 6.137313 6.134584 4.693876 5.585066 4.116386 26 H 5.423262 5.699051 4.108352 4.962466 3.344133 27 H 7.079491 7.128429 5.532657 6.323834 4.887937 28 C 5.862343 5.466023 4.121896 4.959142 3.877105 29 H 5.528853 5.197607 3.561960 4.228699 3.315404 30 H 6.894424 6.355107 5.083121 5.850076 4.912095 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.110904 1.769968 0.000000 19 C 4.658616 5.619870 4.772207 0.000000 20 H 5.435705 6.304512 5.640195 1.108218 0.000000 21 H 5.041274 6.060109 5.203542 1.108020 1.770567 22 C 5.040415 6.016818 4.804636 1.546888 2.193095 23 H 5.945242 6.967528 5.667354 2.183337 2.700046 24 H 5.526405 6.395792 5.269970 2.181229 2.367652 25 C 4.159345 5.138756 3.657116 2.554661 3.467252 26 H 3.927882 4.989520 3.470199 2.756215 3.824418 27 H 4.966739 5.890521 4.279446 3.504720 4.323360 28 C 3.146014 3.956188 2.612569 3.122948 3.898838 29 H 2.598371 3.366128 1.767516 3.961212 4.838899 30 H 3.930372 4.554743 3.318822 3.814152 4.399865 21 22 23 24 25 21 H 0.000000 22 C 2.196597 0.000000 23 H 2.378438 1.104094 0.000000 24 H 3.052501 1.106174 1.770573 0.000000 25 C 3.069703 1.539848 2.178934 2.173693 0.000000 26 H 2.894552 2.169939 2.543805 3.084072 1.107983 27 H 3.967131 2.177133 2.451778 2.549623 1.104769 28 C 3.883984 2.571079 3.516456 2.783745 1.543453 29 H 4.552713 3.495026 4.331076 3.846431 2.179185 30 H 4.698557 3.019390 3.927088 2.836646 2.180455 26 27 28 29 30 26 H 0.000000 27 H 1.771165 0.000000 28 C 2.174619 2.177096 0.000000 29 H 2.377323 2.625186 1.110694 0.000000 30 H 3.056354 2.386666 1.105065 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): 1.7118018 0.7283118 0.6179271 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 420.9371910296 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000050 -0.000028 0.000053 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) = 0.112150104439E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=4.02D-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 -0.000105747 0.000031200 0.000106268 2 6 -0.000102150 0.000060596 -0.000207465 3 6 -0.000013620 -0.000042948 -0.000089539 4 1 -0.000010944 -0.000021617 -0.000021265 5 6 0.000012569 0.000081744 0.000014142 6 1 -0.000006464 0.000032026 0.000005999 7 6 -0.000253980 0.000040236 0.000563875 8 1 -0.000025131 -0.000049707 0.000057730 9 1 -0.000040268 0.000027097 0.000090324 10 6 -0.000120344 0.000006487 0.000227162 11 1 -0.000012898 0.000006746 0.000034905 12 1 -0.000005560 -0.000028692 -0.000001156 13 6 0.000142665 0.000314067 -0.000148086 14 1 0.000025842 0.000030954 -0.000030504 15 1 0.000009921 0.000054778 0.000010572 16 6 0.000205574 0.000129114 -0.000400535 17 1 0.000028506 -0.000005735 -0.000063660 18 1 0.000028112 0.000043367 -0.000038988 19 6 -0.000215862 0.000094648 -0.000566564 20 1 -0.000037389 0.000046069 -0.000090686 21 1 -0.000027388 -0.000049405 -0.000070753 22 6 -0.000007807 -0.000069122 -0.000022619 23 1 0.000005226 -0.000022359 -0.000002533 24 1 -0.000019101 0.000027438 0.000013535 25 6 0.000262589 -0.000407923 0.000180361 26 1 0.000037362 -0.000066455 -0.000000592 27 1 0.000031190 -0.000037393 0.000050028 28 6 0.000180345 -0.000195062 0.000318135 29 1 0.000025738 -0.000030421 0.000032663 30 1 0.000009015 0.000000272 0.000049247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566564 RMS 0.000141563 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 = 0.020800125 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 13.32865 # 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 -0.550463 0.773104 0.627708 2 6 0 0.784085 0.616095 0.623705 3 6 0 -0.843913 -0.705336 0.926258 4 1 0 -1.230002 -0.877262 1.946309 5 6 0 0.725602 -0.900826 0.864230 6 1 0 1.141745 -1.226797 1.830801 7 6 0 -1.584215 1.751984 0.253037 8 1 0 -1.840342 2.414870 1.103119 9 1 0 -1.209984 2.417629 -0.551382 10 6 0 -2.837471 0.983482 -0.224262 11 1 0 -3.453048 1.637552 -0.866873 12 1 0 -3.464123 0.723420 0.649785 13 6 0 -2.467627 -0.300790 -0.988018 14 1 0 -3.377975 -0.744932 -1.429954 15 1 0 -1.806292 -0.036694 -1.836624 16 6 0 -1.761037 -1.350662 -0.106403 17 1 0 -2.515119 -1.976149 0.405808 18 1 0 -1.179232 -2.041279 -0.753500 19 6 0 2.021350 1.331465 0.271227 20 1 0 2.502712 1.764224 1.170751 21 1 0 1.803365 2.185468 -0.400356 22 6 0 2.976262 0.328515 -0.417908 23 1 0 3.659342 0.869226 -1.096211 24 1 0 3.612457 -0.158604 0.344744 25 6 0 2.203102 -0.748106 -1.201568 26 1 0 1.534032 -0.251453 -1.931836 27 1 0 2.909467 -1.358603 -1.792247 28 6 0 1.362786 -1.669282 -0.292034 29 1 0 0.575646 -2.165262 -0.898802 30 1 0 1.998457 -2.480836 0.106120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343758 0.000000 3 C 1.536564 2.118512 0.000000 4 H 2.219051 2.834773 1.104141 0.000000 5 C 2.118095 1.536985 1.582858 2.235137 0.000000 6 H 2.882812 2.231872 2.243425 2.400146 1.101676 7 C 1.472151 2.652637 2.653242 3.147311 3.570184 8 H 2.141308 3.217615 3.280219 3.452769 4.199402 9 H 2.128306 2.933030 3.474239 4.134630 4.094215 10 C 2.449595 3.737604 2.854833 3.279893 4.175035 11 H 3.377284 4.606354 3.938532 4.379523 5.186637 12 H 2.914168 4.249644 2.997213 3.038825 4.498662 13 C 2.727515 3.743255 2.542549 3.236404 3.739997 14 H 3.812247 4.836595 3.460458 4.003804 4.703926 15 H 2.881980 3.631722 3.001128 3.917811 3.801555 16 C 2.552408 3.298308 1.524451 2.172494 2.707001 17 H 3.386370 4.201423 2.163045 2.287405 3.445104 18 H 3.197473 3.579517 2.172273 2.940490 2.747013 19 C 2.655761 1.472012 3.575941 4.272664 2.648346 20 H 3.255625 2.138022 4.166341 4.638113 3.217851 21 H 2.931245 2.133205 4.138204 4.908000 3.505134 22 C 3.705234 2.444033 4.179637 4.973537 2.867164 23 H 4.550120 3.359953 5.181595 6.017709 3.947561 24 H 4.275284 2.945788 4.527284 5.150814 3.025672 25 C 3.639018 2.684451 3.716688 4.659615 2.544377 26 H 3.456313 2.801044 3.745575 4.803283 2.982151 27 H 4.729848 3.775381 4.680265 5.598543 3.469250 28 C 3.236000 2.529115 2.698694 3.515683 1.527572 29 H 3.497477 3.177644 2.734479 3.607487 2.174757 30 H 4.166193 3.366537 3.450231 4.047307 2.165946 6 7 8 9 10 6 H 0.000000 7 C 4.335128 0.000000 8 H 4.762783 1.107997 0.000000 9 H 4.948461 1.109154 1.770517 0.000000 10 C 4.994274 1.545658 2.192048 2.193741 0.000000 11 H 6.049303 2.181704 2.661938 2.395703 1.104398 12 H 5.139277 2.179314 2.388134 3.065011 1.106473 13 C 4.672343 2.556270 3.484415 3.026900 1.539306 14 H 5.593977 3.504942 4.331872 3.933684 2.175604 15 H 4.853583 2.759596 3.827977 2.833926 2.168824 16 C 3.492026 3.128398 3.955813 3.834277 2.573096 17 H 3.995596 3.845633 4.496956 4.682401 3.043076 18 H 3.567762 3.945373 4.872510 4.463593 3.489846 19 C 3.122608 3.630051 4.096153 3.506844 4.896401 20 H 3.351732 4.188714 4.392041 4.144489 5.574331 21 H 4.130297 3.477144 3.948374 3.026050 4.797201 22 C 3.292589 4.824353 5.464986 4.680477 5.853714 23 H 4.393063 5.485856 6.121485 5.138553 6.556060 24 H 3.074706 5.537523 6.077081 5.540393 6.574929 25 C 3.248213 4.765511 5.627205 4.700402 5.418570 26 H 3.906740 4.302429 5.263708 4.069309 4.852928 27 H 4.033446 5.835419 6.721824 5.724470 6.400877 28 C 2.179697 4.548294 5.374642 4.836244 4.968290 29 H 2.941414 4.619150 5.551783 4.930727 4.692436 30 H 2.298063 5.547422 6.300660 5.892484 5.957923 11 12 13 14 15 11 H 0.000000 12 H 1.770879 0.000000 13 C 2.177821 2.173570 0.000000 14 H 2.449271 2.547310 1.105125 0.000000 15 H 2.540733 3.083570 1.107810 1.771205 0.000000 16 C 3.517192 2.788214 1.542318 2.175587 2.173067 17 H 3.944397 2.871899 2.179870 2.372854 3.048347 18 H 4.326302 3.851427 2.178132 2.640562 2.363201 19 C 5.599822 5.532038 4.939724 6.029772 4.578836 20 H 6.295954 6.079293 5.799038 6.902319 5.554739 21 H 5.305444 5.566580 4.976766 6.040993 4.475544 22 C 6.576563 6.540220 5.509717 6.523254 5.001895 23 H 7.157445 7.335770 6.238621 7.227774 5.589459 24 H 7.390234 7.137857 6.226066 7.235984 5.842608 25 C 6.147798 6.140875 4.696957 5.585749 4.121243 26 H 5.438148 5.709352 4.111752 4.962179 3.348574 27 H 7.093297 7.135894 5.538853 6.327699 4.897734 28 C 5.870081 5.469104 4.126649 4.962267 3.885120 29 H 5.540108 5.202147 3.570116 4.234451 3.329255 30 H 6.901214 6.356305 5.088776 5.854819 4.921808 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 H 1.110938 1.769980 0.000000 19 C 4.652189 5.615868 4.761218 0.000000 20 H 5.432605 6.305089 5.633943 1.108212 0.000000 21 H 5.029472 6.051302 5.185170 1.108089 1.770568 22 C 5.035740 6.012092 4.795486 1.546826 2.193023 23 H 5.940382 6.962484 5.656880 2.183247 2.697764 24 H 5.522588 6.391743 5.264114 2.181131 2.368775 25 C 4.156545 5.133552 3.648733 2.554755 3.468353 26 H 3.924022 4.983450 3.457420 2.756192 3.824571 27 H 4.965455 5.885486 4.273465 3.504731 4.323986 28 C 3.145513 3.952126 2.610209 3.123372 3.902325 29 H 2.598376 3.360148 1.765243 3.960572 4.841229 30 H 3.931445 4.551581 3.321125 3.815943 4.405479 21 22 23 24 25 21 H 0.000000 22 C 2.196422 0.000000 23 H 2.379360 1.104111 0.000000 24 H 3.053303 1.106195 1.770589 0.000000 25 C 3.067179 1.539809 2.178875 2.173677 0.000000 26 H 2.890770 2.169877 2.543842 3.084037 1.107976 27 H 3.965004 2.177071 2.451530 2.549690 1.104789 28 C 3.881358 2.571059 3.516375 2.783640 1.543356 29 H 4.548032 3.494731 4.330851 3.846467 2.179132 30 H 4.697762 3.020457 3.927728 2.838079 2.180431 26 27 28 29 30 26 H 0.000000 27 H 1.771182 0.000000 28 C 2.174515 2.177012 0.000000 29 H 2.376622 2.625960 1.110744 0.000000 30 H 3.055994 2.386030 1.105090 1.770267 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): 1.7123704 0.7280892 0.6175335 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 420.9173072571 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000050 -0.000026 0.000056 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) = 0.111387397366E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000093369 0.000027234 0.000091276 2 6 -0.000091498 0.000053481 -0.000188297 3 6 -0.000012017 -0.000038916 -0.000081038 4 1 -0.000009024 -0.000019059 -0.000019361 5 6 0.000011362 0.000071117 0.000005140 6 1 -0.000005796 0.000028289 0.000003814 7 6 -0.000222053 0.000032305 0.000495683 8 1 -0.000020975 -0.000045414 0.000048479 9 1 -0.000036140 0.000021488 0.000081161 10 6 -0.000107612 0.000006569 0.000203161 11 1 -0.000011347 0.000005626 0.000031270 12 1 -0.000004228 -0.000024562 -0.000001614 13 6 0.000117492 0.000278366 -0.000123420 14 1 0.000022113 0.000027974 -0.000025613 15 1 0.000007067 0.000047726 0.000010632 16 6 0.000175537 0.000115928 -0.000348724 17 1 0.000025416 -0.000003765 -0.000055947 18 1 0.000023329 0.000038939 -0.000033217 19 6 -0.000192358 0.000082536 -0.000505850 20 1 -0.000035636 0.000039176 -0.000084765 21 1 -0.000023324 -0.000048244 -0.000060645 22 6 -0.000003149 -0.000058938 -0.000009300 23 1 0.000005281 -0.000019823 -0.000000104 24 1 -0.000018887 0.000025684 0.000011716 25 6 0.000247289 -0.000358828 0.000164196 26 1 0.000036763 -0.000059821 0.000000696 27 1 0.000028165 -0.000031540 0.000046954 28 6 0.000158402 -0.000168498 0.000273516 29 1 0.000022681 -0.000025454 0.000027783 30 1 0.000006520 0.000000423 0.000042418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505850 RMS 0.000125009 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 37 Maximum DWI gradient std dev = 0.023760897 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 13.50406 # 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 -0.552225 0.773419 0.629473 2 6 0 0.782339 0.616959 0.620120 3 6 0 -0.844070 -0.706020 0.924773 4 1 0 -1.232339 -0.881685 1.943184 5 6 0 0.725750 -0.899429 0.864323 6 1 0 1.140967 -1.220826 1.833015 7 6 0 -1.588511 1.752489 0.262371 8 1 0 -1.846310 2.407780 1.117838 9 1 0 -1.216590 2.425567 -0.536820 10 6 0 -2.839592 0.983714 -0.220361 11 1 0 -3.455965 1.639674 -0.860237 12 1 0 -3.466634 0.717523 0.651540 13 6 0 -2.465505 -0.295631 -0.990350 14 1 0 -3.374009 -0.739613 -1.436163 15 1 0 -1.803382 -0.025456 -1.836432 16 6 0 -1.757801 -1.348429 -0.112977 17 1 0 -2.511126 -1.978569 0.394537 18 1 0 -1.172982 -2.034082 -0.762675 19 6 0 2.017551 1.332914 0.261586 20 1 0 2.497143 1.775893 1.157064 21 1 0 1.796663 2.179841 -0.418077 22 6 0 2.976377 0.327337 -0.418073 23 1 0 3.661263 0.865109 -1.096920 24 1 0 3.610393 -0.154350 0.349856 25 6 0 2.207926 -0.754999 -1.198410 26 1 0 1.540767 -0.263601 -1.933950 27 1 0 2.917551 -1.367605 -1.783007 28 6 0 1.365786 -1.672480 -0.286982 29 1 0 0.580190 -2.171286 -0.893514 30 1 0 2.000706 -2.482214 0.116114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343737 0.000000 3 C 1.536592 2.118560 0.000000 4 H 2.219855 2.838197 1.103979 0.000000 5 C 2.118205 1.536968 1.582844 2.235703 0.000000 6 H 2.879657 2.230961 2.242833 2.399945 1.101847 7 C 1.472152 2.652988 2.652779 3.144974 3.570829 8 H 2.141097 3.219403 3.276814 3.446554 4.197308 9 H 2.128665 2.933478 3.475897 4.133834 4.097741 10 C 2.449181 3.736215 2.854582 3.277788 4.175455 11 H 3.376588 4.604414 3.938343 4.377320 5.187282 12 H 2.915028 4.250279 2.996493 3.036096 4.498432 13 C 2.725314 3.738305 2.542669 3.235703 3.740119 14 H 3.810326 4.831545 3.460599 4.003364 4.703807 15 H 2.878243 3.623990 3.001284 3.917233 3.801897 16 C 2.550859 3.294313 1.524638 2.172961 2.706426 17 H 3.386137 4.199354 2.163240 2.288396 3.444214 18 H 3.194601 3.572594 2.172422 2.941635 2.745859 19 C 2.655583 1.472034 3.575743 4.277149 2.648659 20 H 3.252992 2.138221 4.168640 4.646477 3.221937 21 H 2.931324 2.132910 4.135808 4.911552 3.503328 22 C 3.707745 2.444490 4.179340 4.974994 2.866151 23 H 4.554373 3.361250 5.182057 6.020038 3.946809 24 H 4.273913 2.943782 4.525164 5.149735 3.023407 25 C 3.646320 2.687308 3.718197 4.660589 2.544126 26 H 3.468020 2.806042 3.749064 4.806694 2.983096 27 H 4.737445 3.777915 4.681833 5.598411 3.468651 28 C 3.240536 2.530766 2.699233 3.514150 1.527337 29 H 3.503304 3.179036 2.735268 3.604884 2.174581 30 H 4.168949 3.367984 3.449862 4.043817 2.165765 6 7 8 9 10 6 H 0.000000 7 C 4.331002 0.000000 8 H 4.754166 1.108012 0.000000 9 H 4.946755 1.109083 1.770524 0.000000 10 C 4.992114 1.545719 2.192111 2.193905 0.000000 11 H 6.047137 2.181825 2.663411 2.395209 1.104374 12 H 5.136445 2.179438 2.387437 3.064688 1.106458 13 C 4.672689 2.556017 3.483718 3.028266 1.539333 14 H 5.595007 3.504796 4.331613 3.934671 2.175691 15 H 4.854168 2.759028 3.827557 2.835636 2.168834 16 C 3.493713 3.128136 3.953713 3.836091 2.573070 17 H 3.997647 3.845709 4.495020 4.683979 3.043207 18 H 3.571184 3.944808 4.870302 4.465577 3.489812 19 C 3.124000 3.630389 4.100966 3.505854 4.893470 20 H 3.358043 4.182535 4.389351 4.133175 5.568266 21 H 4.130604 3.479230 3.960081 3.025587 4.792146 22 C 3.291343 4.830349 5.472255 4.690165 5.856229 23 H 4.391757 5.495020 6.133379 5.151911 6.560757 24 H 3.071677 5.538258 6.076999 5.544541 6.574393 25 C 3.247297 4.778527 5.639593 4.720277 5.427443 26 H 3.907192 4.322132 5.284124 4.097147 4.866181 27 H 4.031552 5.850056 6.735191 5.747369 6.412117 28 C 2.179203 4.556323 5.379554 4.850265 4.974435 29 H 2.941396 4.629833 5.558893 4.948405 4.701284 30 H 2.297390 5.553070 6.301986 5.904543 5.962747 11 12 13 14 15 11 H 0.000000 12 H 1.770861 0.000000 13 C 2.177923 2.173601 0.000000 14 H 2.449371 2.547612 1.105102 0.000000 15 H 2.540994 3.083574 1.107816 1.771187 0.000000 16 C 3.517232 2.787965 1.542404 2.175685 2.173161 17 H 3.944473 2.871925 2.179971 2.372982 3.048405 18 H 4.326433 3.851256 2.178225 2.640788 2.363247 19 C 5.595710 5.532364 4.931256 6.020518 4.565784 20 H 6.287095 6.078021 5.790551 6.893695 5.540795 21 H 5.298810 5.566394 4.962009 6.024580 4.453694 22 C 6.579724 6.542836 5.507238 6.519379 4.998230 23 H 7.163163 7.340695 6.236662 7.223937 5.585905 24 H 7.390283 7.136910 6.223556 7.232861 5.839986 25 C 6.158611 6.147460 4.700560 5.587018 4.126730 26 H 5.453682 5.720264 4.116020 4.962802 3.354036 27 H 7.107527 7.143709 5.545694 6.332330 4.908302 28 C 5.877778 5.472222 4.131493 4.965533 3.893213 29 H 5.551133 5.206649 3.578228 4.240265 3.342918 30 H 6.907857 6.357421 5.094355 5.859504 4.931449 16 17 18 19 20 16 C 0.000000 17 H 1.105507 0.000000 18 H 1.110965 1.769987 0.000000 19 C 4.645770 5.611819 4.750291 0.000000 20 H 5.429452 6.305569 5.627711 1.108206 0.000000 21 H 5.017568 6.042331 5.166690 1.108160 1.770569 22 C 5.031274 6.007515 4.786672 1.546761 2.192952 23 H 5.935836 6.957682 5.646853 2.183156 2.695393 24 H 5.518836 6.387705 5.258497 2.181030 2.369969 25 C 4.154193 5.128749 3.640942 2.554841 3.469485 26 H 3.920886 4.978032 3.445420 2.756186 3.824730 27 H 4.964704 5.880945 4.268222 3.504734 4.324621 28 C 3.145169 3.948242 2.608138 3.123798 3.905959 29 H 2.598564 3.354468 1.763393 3.959758 4.843533 30 H 3.932471 4.548386 3.323460 3.817937 4.411520 21 22 23 24 25 21 H 0.000000 22 C 2.196246 0.000000 23 H 2.380353 1.104128 0.000000 24 H 3.054143 1.106216 1.770605 0.000000 25 C 3.064530 1.539771 2.178815 2.173665 0.000000 26 H 2.886825 2.169808 2.543837 3.084000 1.107968 27 H 3.962801 2.177001 2.451292 2.549730 1.104810 28 C 3.878558 2.571081 3.516329 2.783620 1.543267 29 H 4.542924 3.494406 4.330598 3.846574 2.179072 30 H 4.696994 3.021732 3.928545 2.839838 2.180410 26 27 28 29 30 26 H 0.000000 27 H 1.771198 0.000000 28 C 2.174410 2.176927 0.000000 29 H 2.375811 2.626853 1.110788 0.000000 30 H 3.055577 2.385292 1.105115 1.770280 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): 1.7130498 0.7278195 0.6171107 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 420.8952964845 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000051 -0.000025 0.000060 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) = 0.110718933886E-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=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 -0.000080982 0.000023984 0.000076220 2 6 -0.000080640 0.000047091 -0.000168974 3 6 -0.000010365 -0.000034281 -0.000072370 4 1 -0.000007191 -0.000016440 -0.000017417 5 6 0.000010232 0.000061146 -0.000003100 6 1 -0.000005095 0.000024615 0.000001753 7 6 -0.000190945 0.000025352 0.000427975 8 1 -0.000016967 -0.000040973 0.000039456 9 1 -0.000032092 0.000016149 0.000071920 10 6 -0.000095324 0.000005932 0.000179753 11 1 -0.000009909 0.000004432 0.000027742 12 1 -0.000002915 -0.000020633 -0.000001940 13 6 0.000093233 0.000242188 -0.000099662 14 1 0.000018469 0.000024843 -0.000020875 15 1 0.000004338 0.000040769 0.000010580 16 6 0.000146866 0.000102168 -0.000298039 17 1 0.000022471 -0.000002022 -0.000048396 18 1 0.000018798 0.000034566 -0.000027612 19 6 -0.000167728 0.000070905 -0.000444774 20 1 -0.000033781 0.000032177 -0.000078856 21 1 -0.000019051 -0.000047062 -0.000050404 22 6 0.000001374 -0.000049704 0.000003932 23 1 0.000005303 -0.000017418 0.000002368 24 1 -0.000018788 0.000023797 0.000009812 25 6 0.000230411 -0.000310226 0.000147329 26 1 0.000036039 -0.000053177 0.000002079 27 1 0.000024788 -0.000025689 0.000043790 28 6 0.000135927 -0.000142368 0.000229170 29 1 0.000019485 -0.000020608 0.000022901 30 1 0.000004035 0.000000486 0.000035638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444774 RMS 0.000108623 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 = 0.027659214 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 13.67946 # 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 -0.553989 0.773718 0.631167 2 6 0 0.780572 0.617813 0.616414 3 6 0 -0.844219 -0.706706 0.923253 4 1 0 -1.234546 -0.886086 1.940057 5 6 0 0.725895 -0.898039 0.864247 6 1 0 1.140249 -1.214894 1.834998 7 6 0 -1.592784 1.752935 0.271624 8 1 0 -1.852123 2.400692 1.132366 9 1 0 -1.223212 2.433289 -0.522382 10 6 0 -2.841771 0.983961 -0.216370 11 1 0 -3.458967 1.641791 -0.853490 12 1 0 -3.469120 0.711749 0.653429 13 6 0 -2.463604 -0.290489 -0.992515 14 1 0 -3.370343 -0.734274 -1.442044 15 1 0 -1.800818 -0.014338 -1.836153 16 6 0 -1.754700 -1.346171 -0.119432 17 1 0 -2.507216 -1.980881 0.383485 18 1 0 -1.166987 -2.026892 -0.771734 19 6 0 2.013710 1.334331 0.251838 20 1 0 2.491334 1.787734 1.143134 21 1 0 1.789958 2.173919 -0.436062 22 6 0 2.976628 0.326161 -0.417966 23 1 0 3.663553 0.860960 -1.097128 24 1 0 3.608180 -0.150048 0.355423 25 6 0 2.213114 -0.761875 -1.195140 26 1 0 1.548203 -0.275762 -1.936194 27 1 0 2.926170 -1.376611 -1.773333 28 6 0 1.368733 -1.675594 -0.282146 29 1 0 0.584641 -2.176874 -0.888654 30 1 0 2.002593 -2.483756 0.125813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343717 0.000000 3 C 1.536620 2.118595 0.000000 4 H 2.220653 2.841556 1.103821 0.000000 5 C 2.118301 1.536951 1.582829 2.236255 0.000000 6 H 2.876495 2.230051 2.242241 2.399750 1.102018 7 C 1.472152 2.653337 2.652320 3.142680 3.571433 8 H 2.140887 3.221171 3.273457 3.440447 4.195198 9 H 2.129017 2.933932 3.477509 4.133036 4.101159 10 C 2.448769 3.734830 2.854349 3.275733 4.175870 11 H 3.375893 4.602481 3.938167 4.375171 5.187911 12 H 2.915875 4.250891 2.995818 3.033449 4.498223 13 C 2.723143 3.733408 2.542796 3.235011 3.740265 14 H 3.808425 4.826540 3.460736 4.002910 4.703718 15 H 2.874593 3.616389 3.001462 3.916678 3.802284 16 C 2.549321 3.290335 1.524823 2.173415 2.705882 17 H 3.385891 4.197263 2.163430 2.289363 3.443353 18 H 3.191757 3.565726 2.172569 2.942756 2.744766 19 C 2.655420 1.472054 3.575526 4.281530 2.648960 20 H 3.250281 2.138424 4.170910 4.654737 3.226132 21 H 2.931489 2.132611 4.133355 4.914997 3.501422 22 C 3.710289 2.444927 4.179062 4.976324 2.865054 23 H 4.558758 3.362578 5.182618 6.022295 3.945999 24 H 4.272356 2.941615 4.522849 5.148282 3.020921 25 C 3.653807 2.690250 3.719936 4.661679 2.543902 26 H 3.480225 2.811324 3.753110 4.810562 2.984273 27 H 4.745213 3.780504 4.683609 5.598342 3.468007 28 C 3.245016 2.532402 2.699794 3.512630 1.527105 29 H 3.508893 3.180235 2.736064 3.602385 2.174404 30 H 4.171646 3.369534 3.449371 4.040185 2.165581 6 7 8 9 10 6 H 0.000000 7 C 4.326847 0.000000 8 H 4.745570 1.108026 0.000000 9 H 4.944939 1.109014 1.770532 0.000000 10 C 4.989945 1.545778 2.192172 2.194067 0.000000 11 H 6.044948 2.181943 2.664865 2.394724 1.104352 12 H 5.133648 2.179560 2.386753 3.064366 1.106443 13 C 4.673019 2.555769 3.483028 3.029615 1.539361 14 H 5.596020 3.504652 4.331350 3.935659 2.175775 15 H 4.854745 2.758488 3.827154 2.837341 2.168843 16 C 3.495391 3.127875 3.951642 3.837860 2.573059 17 H 3.999703 3.845787 4.493122 4.685527 3.043360 18 H 3.574595 3.944235 4.868111 4.467500 3.489780 19 C 3.125360 3.630760 4.105742 3.504966 4.890569 20 H 3.364503 4.176213 4.386508 4.121715 5.562042 21 H 4.130846 3.481521 3.971919 3.025544 4.787188 22 C 3.289830 4.836398 5.479420 4.699952 5.858934 23 H 4.390171 5.504378 6.145250 5.165561 6.565828 24 H 3.068179 5.538808 6.076580 5.548560 6.573796 25 C 3.246229 4.791715 5.652015 4.740255 5.436708 26 H 3.907721 4.342335 5.304874 4.125356 4.880222 27 H 4.029357 5.864883 6.748570 5.770407 6.423829 28 C 2.178703 4.564214 5.384316 4.864032 4.980552 29 H 2.941494 4.640132 5.565649 4.965490 4.709898 30 H 2.296728 5.558556 6.303159 5.916359 5.967412 11 12 13 14 15 11 H 0.000000 12 H 1.770843 0.000000 13 C 2.178022 2.173632 0.000000 14 H 2.449476 2.547891 1.105078 0.000000 15 H 2.541229 3.083578 1.107822 1.771169 0.000000 16 C 3.517283 2.787757 1.542492 2.175781 2.173254 17 H 3.944577 2.872000 2.180069 2.373094 3.048455 18 H 4.326557 3.851112 2.178315 2.641014 2.363282 19 C 5.591643 5.532658 4.922884 6.011355 4.552937 20 H 6.278048 6.076559 5.781990 6.884978 5.526860 21 H 5.292317 5.566222 4.947295 6.008185 4.431974 22 C 6.583119 6.545551 5.505133 6.515927 4.995116 23 H 7.169334 7.345866 6.235289 7.220764 5.583158 24 H 7.390313 7.135803 6.221191 7.229938 5.837695 25 C 6.169833 6.154394 4.704780 5.588982 4.132960 26 H 5.470010 5.731916 4.121327 4.964525 3.360698 27 H 7.122278 7.151934 5.553288 6.337857 4.919772 28 C 5.885419 5.475357 4.136417 4.968933 3.901379 29 H 5.561852 5.211060 3.586228 4.246085 3.356297 30 H 6.914319 6.358402 5.099803 5.864069 4.940979 16 17 18 19 20 16 C 0.000000 17 H 1.105470 0.000000 18 H 1.110984 1.769989 0.000000 19 C 4.639380 5.607738 4.739446 0.000000 20 H 5.426254 6.305951 5.621512 1.108200 0.000000 21 H 5.005585 6.033218 5.148107 1.108232 1.770572 22 C 5.027055 6.003108 4.778237 1.546692 2.192884 23 H 5.931676 6.953177 5.637347 2.183065 2.692913 24 H 5.515132 6.383636 5.253118 2.180928 2.371251 25 C 4.152360 5.124407 3.633816 2.554915 3.470654 26 H 3.918617 4.973405 3.434338 2.756190 3.824889 27 H 4.964560 5.876963 4.263801 3.504727 4.325268 28 C 3.144969 3.944521 2.606335 3.124225 3.909769 29 H 2.598901 3.349079 1.761921 3.958727 4.845798 30 H 3.933382 4.545069 3.325740 3.820183 4.418081 21 22 23 24 25 21 H 0.000000 22 C 2.196071 0.000000 23 H 2.381434 1.104146 0.000000 24 H 3.055029 1.106238 1.770624 0.000000 25 C 3.061723 1.539733 2.178755 2.173658 0.000000 26 H 2.882669 2.169730 2.543792 3.083962 1.107959 27 H 3.960497 2.176924 2.451064 2.549745 1.104833 28 C 3.875547 2.571146 3.516319 2.783686 1.543185 29 H 4.537293 3.494042 4.330311 3.846757 2.179009 30 H 4.696260 3.023255 3.929568 2.841976 2.180392 26 27 28 29 30 26 H 0.000000 27 H 1.771211 0.000000 28 C 2.174307 2.176842 0.000000 29 H 2.374872 2.627896 1.110826 0.000000 30 H 3.055091 2.384433 1.105141 1.770285 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): 1.7138632 0.7274956 0.6166507 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 420.8708269331 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000051 -0.000025 0.000065 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) = 0.110143655196E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000068607 0.000021327 0.000061128 2 6 -0.000069607 0.000041292 -0.000149495 3 6 -0.000008687 -0.000029167 -0.000063629 4 1 -0.000005457 -0.000013783 -0.000015432 5 6 0.000009177 0.000051743 -0.000010521 6 1 -0.000004373 0.000021000 -0.000000162 7 6 -0.000160600 0.000019352 0.000360887 8 1 -0.000013103 -0.000036370 0.000030719 9 1 -0.000028106 0.000011114 0.000062593 10 6 -0.000083480 0.000004737 0.000156928 11 1 -0.000008572 0.000003182 0.000024317 12 1 -0.000001641 -0.000016893 -0.000002126 13 6 0.000069815 0.000205712 -0.000076845 14 1 0.000014882 0.000021575 -0.000016304 15 1 0.000001741 0.000033931 0.000010397 16 6 0.000119435 0.000087918 -0.000248636 17 1 0.000019647 -0.000000500 -0.000041018 18 1 0.000014500 0.000030253 -0.000022194 19 6 -0.000142036 0.000059807 -0.000383437 20 1 -0.000031837 0.000025046 -0.000073002 21 1 -0.000014575 -0.000045882 -0.000039993 22 6 0.000005669 -0.000041139 0.000016823 23 1 0.000005222 -0.000015116 0.000004864 24 1 -0.000018809 0.000021850 0.000007743 25 6 0.000212003 -0.000262300 0.000129816 26 1 0.000035216 -0.000046590 0.000003611 27 1 0.000021017 -0.000019817 0.000040586 28 6 0.000113340 -0.000116838 0.000185384 29 1 0.000016217 -0.000015938 0.000018051 30 1 0.000001609 0.000000495 0.000028947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383437 RMS 0.000092468 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 = 0.032976274 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 13.85486 # 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 -0.555752 0.774010 0.632758 2 6 0 0.778784 0.618665 0.612555 3 6 0 -0.844358 -0.707381 0.921689 4 1 0 -1.236594 -0.890434 1.936934 5 6 0 0.726037 -0.896651 0.863958 6 1 0 1.139613 -1.209008 1.836692 7 6 0 -1.597033 1.753325 0.280758 8 1 0 -1.857746 2.393652 1.146646 9 1 0 -1.229869 2.440763 -0.508151 10 6 0 -2.844035 0.984214 -0.212252 11 1 0 -3.462112 1.643880 -0.846575 12 1 0 -3.471568 0.706108 0.655529 13 6 0 -2.461991 -0.285391 -0.994469 14 1 0 -3.367069 -0.728952 -1.447500 15 1 0 -1.798708 -0.003381 -1.835782 16 6 0 -1.751758 -1.343899 -0.125741 17 1 0 -2.503387 -1.983104 0.372709 18 1 0 -1.161284 -2.019714 -0.780668 19 6 0 2.009843 1.335716 0.241980 20 1 0 2.485254 1.799779 1.128955 21 1 0 1.783300 2.167666 -0.454353 22 6 0 2.977061 0.324968 -0.417498 23 1 0 3.666334 0.856749 -1.096681 24 1 0 3.605773 -0.145734 0.361586 25 6 0 2.218749 -0.768728 -1.191740 26 1 0 1.556511 -0.287908 -1.938606 27 1 0 2.935437 -1.385630 -1.763141 28 6 0 1.371596 -1.678602 -0.277598 29 1 0 0.588943 -2.181894 -0.884357 30 1 0 2.003996 -2.485528 0.135114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343699 0.000000 3 C 1.536650 2.118620 0.000000 4 H 2.221440 2.844838 1.103667 0.000000 5 C 2.118383 1.536935 1.582813 2.236791 0.000000 6 H 2.873340 2.229147 2.241652 2.399562 1.102190 7 C 1.472150 2.653686 2.651864 3.140429 3.571995 8 H 2.140680 3.222907 3.270163 3.434473 4.193083 9 H 2.129360 2.934401 3.479062 4.132234 4.104459 10 C 2.448359 3.733464 2.854124 3.273709 4.176278 11 H 3.375208 4.600579 3.937997 4.373054 5.188527 12 H 2.916695 4.251468 2.995167 3.030850 4.498018 13 C 2.721019 3.728602 2.542926 3.234316 3.740444 14 H 3.806556 4.821617 3.460866 4.002424 4.703667 15 H 2.871057 3.608984 3.001674 3.916149 3.802745 16 C 2.547801 3.286393 1.525005 2.173857 2.705366 17 H 3.385644 4.195161 2.163614 2.290304 3.442512 18 H 3.188940 3.558929 2.172712 2.943859 2.743729 19 C 2.655277 1.472071 3.575291 4.285786 2.649241 20 H 3.247480 2.138630 4.173143 4.662855 3.230449 21 H 2.931766 2.132311 4.130856 4.918331 3.499398 22 C 3.712876 2.445340 4.178804 4.977493 2.863842 23 H 4.563312 3.363944 5.183306 6.024464 3.945106 24 H 4.270569 2.939245 4.520269 5.146340 3.018134 25 C 3.661514 2.693295 3.721957 4.662918 2.543707 26 H 3.493027 2.816941 3.757847 4.815006 2.985736 27 H 4.753186 3.783158 4.685636 5.598358 3.467304 28 C 3.249419 2.534015 2.700372 3.511127 1.526874 29 H 3.514163 3.181182 2.736849 3.600020 2.174225 30 H 4.174273 3.371218 3.448714 4.036373 2.165393 6 7 8 9 10 6 H 0.000000 7 C 4.322682 0.000000 8 H 4.737034 1.108040 0.000000 9 H 4.943032 1.108945 1.770538 0.000000 10 C 4.987769 1.545834 2.192232 2.194225 0.000000 11 H 6.042745 2.182058 2.666285 2.394256 1.104330 12 H 5.130868 2.179678 2.386089 3.064049 1.106428 13 C 4.673339 2.555527 3.482349 3.030931 1.539389 14 H 5.597013 3.504511 4.331086 3.936634 2.175854 15 H 4.855341 2.757976 3.826765 2.839018 2.168849 16 C 3.497051 3.127615 3.949619 3.839566 2.573065 17 H 4.001740 3.845885 4.491305 4.687042 3.043550 18 H 3.577981 3.943643 4.865943 4.469320 3.489746 19 C 3.126663 3.631178 4.110462 3.504220 4.887741 20 H 3.371118 4.169731 4.383452 4.110123 5.555654 21 H 4.130998 3.484066 3.983903 3.025997 4.782405 22 C 3.287958 4.842530 5.486471 4.709890 5.861901 23 H 4.388205 5.514002 6.157114 5.179601 6.571405 24 H 3.064055 5.539147 6.075759 5.552463 6.573135 25 C 3.244962 4.805121 5.664495 4.760366 5.446465 26 H 3.908337 4.363147 5.326040 4.154005 4.895242 27 H 4.026782 5.879953 6.761985 5.793622 6.436126 28 C 2.178200 4.571941 5.388912 4.877493 4.986623 29 H 2.941743 4.649940 5.571974 4.981824 4.718189 30 H 2.296090 5.563857 6.304178 5.927902 5.971866 11 12 13 14 15 11 H 0.000000 12 H 1.770826 0.000000 13 C 2.178118 2.173663 0.000000 14 H 2.449587 2.548146 1.105056 0.000000 15 H 2.541439 3.083580 1.107828 1.771150 0.000000 16 C 3.517347 2.787590 1.542582 2.175876 2.173346 17 H 3.944720 2.872146 2.180165 2.373185 3.048493 18 H 4.326670 3.850997 2.178400 2.641253 2.363297 19 C 5.587683 5.532928 4.914681 6.002364 4.540411 20 H 6.268826 6.074863 5.773395 6.876211 5.513019 21 H 5.286070 5.566114 4.932718 5.991914 4.410507 22 C 6.586849 6.548394 5.503519 6.513035 4.992726 23 H 7.176132 7.351366 6.234686 7.218468 5.581468 24 H 7.390357 7.134479 6.219016 7.227272 5.835847 25 C 6.181585 6.161757 4.709762 5.591811 4.140109 26 H 5.487341 5.744491 4.127925 4.967630 3.368831 27 H 7.137693 7.160660 5.561800 6.344481 4.932344 28 C 5.892992 5.478486 4.141417 4.972469 3.909620 29 H 5.572165 5.215320 3.594030 4.251847 3.369274 30 H 6.920554 6.359181 5.105058 5.868439 4.950359 16 17 18 19 20 16 C 0.000000 17 H 1.105433 0.000000 18 H 1.110997 1.769989 0.000000 19 C 4.633055 5.603651 4.728717 0.000000 20 H 5.423029 6.306239 5.615374 1.108194 0.000000 21 H 4.993567 6.024003 5.129445 1.108306 1.770577 22 C 5.023143 5.998911 4.770254 1.546620 2.192820 23 H 5.928010 6.949053 5.628482 2.182976 2.690299 24 H 5.511464 6.379490 5.247989 2.180824 2.372644 25 C 4.151156 5.120623 3.627474 2.554971 3.471869 26 H 3.917428 4.969773 3.424381 2.756196 3.825039 27 H 4.965141 5.873640 4.260333 3.504705 4.325935 28 C 3.144905 3.940954 2.604788 3.124649 3.913790 29 H 2.599350 3.343986 1.760781 3.957420 4.848004 30 H 3.934089 4.541519 3.327859 3.822743 4.425289 21 22 23 24 25 21 H 0.000000 22 C 2.195896 0.000000 23 H 2.382626 1.104164 0.000000 24 H 3.055975 1.106261 1.770645 0.000000 25 C 3.058720 1.539694 2.178696 2.173656 0.000000 26 H 2.878243 2.169642 2.543704 3.083922 1.107951 27 H 3.958063 2.176840 2.450846 2.549737 1.104857 28 C 3.872276 2.571261 3.516351 2.783844 1.543112 29 H 4.531012 3.493626 4.329985 3.847023 2.178942 30 H 4.695572 3.025083 3.930841 2.844577 2.180382 26 27 28 29 30 26 H 0.000000 27 H 1.771220 0.000000 28 C 2.174206 2.176756 0.000000 29 H 2.373776 2.629131 1.110858 0.000000 30 H 3.054520 2.383428 1.105166 1.770280 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): 1.7148436 0.7271066 0.6161416 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 420.8433119802 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.109660093367E-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 -0.000056293 0.000019139 0.000046055 2 6 -0.000058441 0.000035990 -0.000129855 3 6 -0.000006997 -0.000023685 -0.000054915 4 1 -0.000003838 -0.000011112 -0.000013397 5 6 0.000008198 0.000042851 -0.000017014 6 1 -0.000003642 0.000017453 -0.000001895 7 6 -0.000130989 0.000014261 0.000294660 8 1 -0.000009400 -0.000031574 0.000022363 9 1 -0.000024130 0.000006453 0.000053157 10 6 -0.000072106 0.000003116 0.000134696 11 1 -0.000007325 0.000001895 0.000020999 12 1 -0.000000440 -0.000013351 -0.000002152 13 6 0.000047234 0.000169158 -0.000055058 14 1 0.000011330 0.000018169 -0.000011927 15 1 -0.000000705 0.000027248 0.000010052 16 6 0.000093224 0.000073284 -0.000200804 17 1 0.000016927 0.000000796 -0.000033840 18 1 0.000010431 0.000026011 -0.000016998 19 6 -0.000115333 0.000049284 -0.000322014 20 1 -0.000029819 0.000017755 -0.000067275 21 1 -0.000009897 -0.000044741 -0.000029379 22 6 0.000009596 -0.000032985 0.000029064 23 1 0.000004937 -0.000012897 0.000007379 24 1 -0.000018982 0.000019926 0.000005397 25 6 0.000192025 -0.000215299 0.000111722 26 1 0.000034336 -0.000040148 0.000005380 27 1 0.000016765 -0.000013897 0.000037408 28 6 0.000091086 -0.000092112 0.000142520 29 1 0.000012963 -0.000011495 0.000013286 30 1 -0.000000714 0.000000505 0.000022388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322014 RMS 0.000076652 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 = 0.040557284 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 14.03024 # 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 -0.557509 0.774307 0.634191 2 6 0 0.776982 0.619524 0.608501 3 6 0 -0.844481 -0.708028 0.920062 4 1 0 -1.238441 -0.894675 1.933822 5 6 0 0.726178 -0.895259 0.863396 6 1 0 1.139094 -1.203188 1.838013 7 6 0 -1.601254 1.753664 0.289702 8 1 0 -1.863114 2.386744 1.160575 9 1 0 -1.236583 2.447925 -0.494279 10 6 0 -2.846424 0.984463 -0.207944 11 1 0 -3.465488 1.645913 -0.839405 12 1 0 -3.473947 0.700622 0.657966 13 6 0 -2.460781 -0.280378 -0.996143 14 1 0 -3.364341 -0.723703 -1.452368 15 1 0 -1.797236 0.007342 -1.835320 16 6 0 -1.749020 -1.341627 -0.131860 17 1 0 -2.499643 -1.985266 0.362305 18 1 0 -1.155940 -2.012557 -0.789463 19 6 0 2.005978 1.337067 0.232020 20 1 0 2.478865 1.812064 1.114538 21 1 0 1.776770 2.161040 -0.472992 22 6 0 2.977744 0.323738 -0.416541 23 1 0 3.669782 0.852438 -1.095348 24 1 0 3.603118 -0.141461 0.368546 25 6 0 2.224951 -0.775541 -1.188183 26 1 0 1.565944 -0.299986 -1.941239 27 1 0 2.945515 -1.394667 -1.752311 28 6 0 1.374334 -1.681472 -0.273447 29 1 0 0.593021 -2.186156 -0.880829 30 1 0 2.004746 -2.487625 0.143860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343683 0.000000 3 C 1.536682 2.118633 0.000000 4 H 2.222208 2.848018 1.103518 0.000000 5 C 2.118451 1.536919 1.582794 2.237307 0.000000 6 H 2.870215 2.228251 2.241069 2.399382 1.102361 7 C 1.472147 2.654037 2.651412 3.138226 3.572514 8 H 2.140476 3.224586 3.266966 3.428678 4.190977 9 H 2.129691 2.934897 3.480538 4.131422 4.107626 10 C 2.447956 3.732136 2.853892 3.271686 4.176675 11 H 3.374541 4.598746 3.937822 4.370939 5.189138 12 H 2.917466 4.251990 2.994508 3.028245 4.497787 13 C 2.718969 3.723951 2.543059 3.233600 3.740678 14 H 3.804743 4.816845 3.460978 4.001870 4.703673 15 H 2.867689 3.601892 3.001937 3.915650 3.803337 16 C 2.546313 3.282520 1.525182 2.174281 2.704882 17 H 3.385417 4.193067 2.163791 2.291219 3.441675 18 H 3.186145 3.552230 2.172850 2.944953 2.742748 19 C 2.655166 1.472086 3.575043 4.289878 2.649491 20 H 3.244571 2.138839 4.175322 4.670763 3.234901 21 H 2.932191 2.132012 4.128330 4.921549 3.497232 22 C 3.715516 2.445721 4.178571 4.978449 2.862471 23 H 4.568085 3.365359 5.184159 6.026519 3.944100 24 H 4.268491 2.936617 4.517334 5.143745 3.014941 25 C 3.669491 2.696460 3.724335 4.664354 2.543547 26 H 3.506564 2.822965 3.763467 4.820199 2.987562 27 H 4.761409 3.785886 4.687976 5.598487 3.466523 28 C 3.253717 2.535595 2.700962 3.509655 1.526646 29 H 3.518997 3.181789 2.737606 3.597838 2.174044 30 H 4.176813 3.373080 3.447833 4.032334 2.165201 6 7 8 9 10 6 H 0.000000 7 C 4.318536 0.000000 8 H 4.728613 1.108052 0.000000 9 H 4.941058 1.108878 1.770544 0.000000 10 C 4.985591 1.545888 2.192290 2.194378 0.000000 11 H 6.040540 2.182169 2.667650 2.393816 1.104309 12 H 5.128075 2.179792 2.385457 3.063745 1.106414 13 C 4.673663 2.555291 3.481692 3.032188 1.539416 14 H 5.597986 3.504373 4.330824 3.937577 2.175927 15 H 4.856006 2.757494 3.826393 2.840629 2.168851 16 C 3.498681 3.127359 3.947677 3.841178 2.573088 17 H 4.003720 3.846033 4.489641 4.688522 3.043802 18 H 3.581326 3.943009 4.863804 4.470966 3.489703 19 C 3.127874 3.631667 4.115083 3.503672 4.885049 20 H 3.377891 4.163069 4.380086 4.098435 5.549107 21 H 4.131029 3.486934 3.996028 3.027054 4.777919 22 C 3.285597 4.848783 5.493377 4.720039 5.865237 23 H 4.385725 5.523984 6.168972 5.194159 6.577679 24 H 3.059086 5.539242 6.074439 5.556266 6.572415 25 C 3.243429 4.818804 5.677058 4.780634 5.456861 26 H 3.909056 4.384714 5.347728 4.183165 4.911528 27 H 4.023710 5.895330 6.775462 5.817053 6.449177 28 C 2.177695 4.579456 5.393317 4.890560 4.992624 29 H 2.942197 4.659095 5.577754 4.997157 4.726032 30 H 2.295492 5.568935 6.305039 5.939115 5.976036 11 12 13 14 15 11 H 0.000000 12 H 1.770809 0.000000 13 C 2.178210 2.173694 0.000000 14 H 2.449700 2.548377 1.105034 0.000000 15 H 2.541620 3.083582 1.107833 1.771129 0.000000 16 C 3.517425 2.787468 1.542673 2.175968 2.173435 17 H 3.944924 2.872400 2.180260 2.373243 3.048511 18 H 4.326766 3.850915 2.178479 2.641519 2.363275 19 C 5.583931 5.533179 4.906776 5.993686 4.528411 20 H 6.259460 6.072869 5.764841 6.867473 5.499430 21 H 5.280236 5.566140 4.918440 5.975947 4.389519 22 C 6.591070 6.551406 5.502585 6.510923 4.991339 23 H 7.183815 7.357311 6.235135 7.217380 5.581221 24 H 7.390470 7.132862 6.217117 7.224972 5.834637 25 C 6.194045 6.169665 4.715735 5.595773 4.148455 26 H 5.505985 5.758262 4.136194 4.972549 3.378852 27 H 7.153984 7.170018 5.571487 6.352515 4.946332 28 C 5.900481 5.481581 4.146500 4.976165 3.917958 29 H 5.581932 5.219349 3.601527 4.257481 3.381688 30 H 6.926500 6.359662 5.110037 5.872518 4.959544 16 17 18 19 20 16 C 0.000000 17 H 1.105397 0.000000 18 H 1.111006 1.769986 0.000000 19 C 4.626859 5.599597 4.718171 0.000000 20 H 5.419806 6.306434 5.609345 1.108189 0.000000 21 H 4.981591 6.014755 5.110759 1.108381 1.770585 22 C 5.019640 5.994987 4.762844 1.546543 2.192760 23 H 5.925002 6.945439 5.620440 2.182892 2.687520 24 H 5.507830 6.375213 5.243150 2.180720 2.374175 25 C 4.150750 5.117542 3.622101 2.555003 3.473140 26 H 3.917634 4.967441 3.415865 2.756198 3.825174 27 H 4.966622 5.871128 4.258027 3.504664 4.326628 28 C 3.144978 3.937533 2.603493 3.125068 3.918072 29 H 2.599874 3.339208 1.759929 3.955753 4.850120 30 H 3.934475 4.537577 3.329672 3.825708 4.433320 21 22 23 24 25 21 H 0.000000 22 C 2.195723 0.000000 23 H 2.383959 1.104182 0.000000 24 H 3.056998 1.106285 1.770668 0.000000 25 C 3.055466 1.539657 2.178639 2.173662 0.000000 26 H 2.873473 2.169542 2.543570 3.083880 1.107942 27 H 3.955461 2.176748 2.450641 2.549706 1.104884 28 C 3.868678 2.571433 3.516433 2.784110 1.543050 29 H 4.523903 3.493141 4.329610 3.847389 2.178875 30 H 4.694950 3.027298 3.932429 2.847764 2.180380 26 27 28 29 30 26 H 0.000000 27 H 1.771225 0.000000 28 C 2.174108 2.176673 0.000000 29 H 2.372484 2.630620 1.110886 0.000000 30 H 3.053841 2.382240 1.105191 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): 1.7160404 0.7266349 0.6155641 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 420.8117633076 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000052 -0.000026 0.000081 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) = 0.109266107236E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000044108 0.000017299 0.000031136 2 6 -0.000047193 0.000031074 -0.000110048 3 6 -0.000005321 -0.000017958 -0.000046345 4 1 -0.000002367 -0.000008464 -0.000011303 5 6 0.000007298 0.000034440 -0.000022392 6 1 -0.000002919 0.000013985 -0.000003386 7 6 -0.000102168 0.000010030 0.000229692 8 1 -0.000005895 -0.000026528 0.000014565 9 1 -0.000020128 0.000002293 0.000043573 10 6 -0.000061235 0.000001193 0.000113113 11 1 -0.000006153 0.000000589 0.000017807 12 1 0.000000646 -0.000010029 -0.000001985 13 6 0.000025627 0.000132819 -0.000034492 14 1 0.000007789 0.000014620 -0.000007797 15 1 -0.000002956 0.000020783 0.000009498 16 6 0.000068354 0.000058431 -0.000155035 17 1 0.000014310 0.000001849 -0.000026928 18 1 0.000006605 0.000021879 -0.000012073 19 6 -0.000087645 0.000039384 -0.000260860 20 1 -0.000027731 0.000010276 -0.000061769 21 1 -0.000005013 -0.000043687 -0.000018539 22 6 0.000012932 -0.000024983 0.000040244 23 1 0.000004298 -0.000010764 0.000009933 24 1 -0.000019378 0.000018135 0.000002607 25 6 0.000170335 -0.000169631 0.000093136 26 1 0.000033465 -0.000033987 0.000007535 27 1 0.000011874 -0.000007879 0.000034362 28 6 0.000069719 -0.000068448 0.000101057 29 1 0.000009857 -0.000007337 0.000008700 30 1 -0.000002898 0.000000615 0.000015995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260860 RMS 0.000061360 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 = 0.051986017 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 14.20560 # 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 -0.559245 0.774623 0.635370 2 6 0 0.775178 0.620403 0.604190 3 6 0 -0.844584 -0.708618 0.918343 4 1 0 -1.240022 -0.898718 1.930731 5 6 0 0.726317 -0.893856 0.862460 6 1 0 1.138739 -1.197475 1.838828 7 6 0 -1.605429 1.753960 0.298319 8 1 0 -1.868096 2.380124 1.173950 9 1 0 -1.243378 2.454655 -0.481046 10 6 0 -2.849002 0.984691 -0.203354 11 1 0 -3.469243 1.647837 -0.831840 12 1 0 -3.476200 0.695340 0.660947 13 6 0 -2.460169 -0.275527 -0.997418 14 1 0 -3.362436 -0.718628 -1.456362 15 1 0 -1.796723 0.017694 -1.834773 16 6 0 -1.746562 -1.339386 -0.137715 17 1 0 -2.495986 -1.987418 0.352433 18 1 0 -1.151068 -2.005442 -0.798093 19 6 0 2.002170 1.338381 0.221998 20 1 0 2.472126 1.824619 1.099940 21 1 0 1.770514 2.153994 -0.491997 22 6 0 2.978788 0.322440 -0.414894 23 1 0 3.674161 0.847978 -1.092776 24 1 0 3.600141 -0.137314 0.376604 25 6 0 2.231908 -0.782280 -1.184434 26 1 0 1.576880 -0.311899 -1.944170 27 1 0 2.956648 -1.403716 -1.740672 28 6 0 1.376883 -1.684147 -0.269870 29 1 0 0.596762 -2.189353 -0.878395 30 1 0 2.004581 -2.490183 0.151796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343668 0.000000 3 C 1.536716 2.118636 0.000000 4 H 2.222945 2.851047 1.103376 0.000000 5 C 2.118505 1.536903 1.582771 2.237792 0.000000 6 H 2.867165 2.227373 2.240500 2.399209 1.102530 7 C 1.472143 2.654392 2.650963 3.136079 3.572985 8 H 2.140278 3.226165 3.263929 3.423156 4.188908 9 H 2.130007 2.935437 3.481899 4.130592 4.110625 10 C 2.447564 3.730886 2.853628 3.269612 4.177057 11 H 3.373914 4.597055 3.937621 4.368771 5.189757 12 H 2.918144 4.252418 2.993787 3.025536 4.497478 13 C 2.717043 3.719585 2.543192 3.232829 3.741012 14 H 3.803028 4.812352 3.461055 4.001184 4.703779 15 H 2.864594 3.595340 3.002290 3.915194 3.804171 16 C 2.544880 3.278775 1.525349 2.174681 2.704436 17 H 3.385246 4.191017 2.163958 2.292104 3.440820 18 H 3.183368 3.545685 2.172979 2.946053 2.741830 19 C 2.655099 1.472098 3.574788 4.293738 2.649693 20 H 3.241532 2.139050 4.177419 4.678335 3.239499 21 H 2.932814 2.131717 4.125814 4.924630 3.494895 22 C 3.718226 2.446060 4.178369 4.979110 2.860880 23 H 4.573139 3.366837 5.185234 6.028411 3.942933 24 H 4.266039 2.933658 4.513917 5.140255 3.011192 25 C 3.677795 2.699770 3.727184 4.666059 2.543428 26 H 3.521020 2.829496 3.770258 4.826400 2.989866 27 H 4.769931 3.788700 4.690723 5.598773 3.465635 28 C 3.257853 2.537120 2.701559 3.508238 1.526422 29 H 3.523207 3.181920 2.738306 3.595928 2.173860 30 H 4.179236 3.375180 3.446637 4.028004 2.165008 6 7 8 9 10 6 H 0.000000 7 C 4.314463 0.000000 8 H 4.720416 1.108064 0.000000 9 H 4.939064 1.108812 1.770548 0.000000 10 C 4.983416 1.545938 2.192344 2.194524 0.000000 11 H 6.038358 2.182275 2.668915 2.393426 1.104290 12 H 5.125214 2.179899 2.384883 3.063467 1.106399 13 C 4.674015 2.555060 3.481073 3.033334 1.539441 14 H 5.598942 3.504236 4.330572 3.938448 2.175992 15 H 4.856842 2.757044 3.826040 2.842103 2.168848 16 C 3.500260 3.127112 3.945882 3.842631 2.573134 17 H 4.005572 3.846288 4.488269 4.689960 3.044167 18 H 3.584603 3.942292 4.861714 4.472304 3.489640 19 C 3.128933 3.632259 4.119515 3.503416 4.882611 20 H 3.384809 4.156205 4.376253 4.086739 5.542423 21 H 4.130887 3.490217 4.008241 3.028871 4.773941 22 C 3.282558 4.855200 5.500070 4.730476 5.869111 23 H 4.382528 5.534439 6.180787 5.209397 6.584939 24 H 3.052957 5.539044 6.072468 5.559995 6.571658 25 C 3.241531 4.832828 5.689710 4.801054 5.468121 26 H 3.909896 4.407223 5.370057 4.212886 4.929504 27 H 4.019969 5.911087 6.789007 5.840711 6.463235 28 C 2.177193 4.586677 5.397481 4.903065 4.998522 29 H 2.942934 4.667335 5.582809 5.011069 4.733236 30 H 2.294963 5.573723 6.305736 5.949887 5.979812 11 12 13 14 15 11 H 0.000000 12 H 1.770793 0.000000 13 C 2.178297 2.173724 0.000000 14 H 2.449815 2.548577 1.105013 0.000000 15 H 2.541764 3.083580 1.107837 1.771107 0.000000 16 C 3.517519 2.787404 1.542764 2.176056 2.173519 17 H 3.945226 2.872837 2.180355 2.373247 3.048493 18 H 4.326838 3.850878 2.178550 2.641847 2.363187 19 C 5.580565 5.533419 4.899403 5.985581 4.517312 20 H 6.250031 6.070467 5.756480 6.858928 5.486401 21 H 5.275106 5.566413 4.904763 5.960632 4.369440 22 C 6.596031 6.554644 5.502650 6.509961 4.991436 23 H 7.192780 7.363865 6.237096 7.218043 5.583055 24 H 7.390757 7.130833 6.215658 7.223238 5.834411 25 C 6.207489 6.178292 4.723067 5.601310 4.158457 26 H 5.526409 5.773628 4.146737 4.979982 3.391429 27 H 7.171473 7.180205 5.582754 6.362468 4.962237 28 C 5.907865 5.484597 4.151688 4.980074 3.926444 29 H 5.590938 5.223031 3.608563 4.262901 3.393300 30 H 6.932063 6.359698 5.114625 5.876176 4.968482 16 17 18 19 20 16 C 0.000000 17 H 1.105363 0.000000 18 H 1.111010 1.769983 0.000000 19 C 4.620911 5.595655 4.707934 0.000000 20 H 5.416645 6.306547 5.603520 1.108183 0.000000 21 H 4.969812 6.005612 5.092174 1.108457 1.770596 22 C 5.016714 5.991442 4.756215 1.546463 2.192709 23 H 5.922916 6.942537 5.613527 2.182815 2.684534 24 H 5.504246 6.370732 5.238683 2.180617 2.375883 25 C 4.151410 5.115398 3.617998 2.555002 3.474478 26 H 3.919728 4.966888 3.409292 2.756188 3.825282 27 H 4.969285 5.869669 4.257212 3.504596 4.327354 28 C 3.145192 3.934253 2.602458 3.125474 3.922675 29 H 2.600426 3.334787 1.759313 3.953598 4.852089 30 H 3.934364 4.533004 3.330973 3.829208 4.442420 21 22 23 24 25 21 H 0.000000 22 C 2.195555 0.000000 23 H 2.385474 1.104201 0.000000 24 H 3.058120 1.106310 1.770695 0.000000 25 C 3.051894 1.539620 2.178586 2.173679 0.000000 26 H 2.868262 2.169428 2.543379 3.083838 1.107935 27 H 3.952645 2.176647 2.450453 2.549650 1.104912 28 C 3.864662 2.571677 3.516578 2.784510 1.543003 29 H 4.515712 3.492561 4.329171 3.847878 2.178810 30 H 4.694426 3.030027 3.934435 2.851726 2.180394 26 27 28 29 30 26 H 0.000000 27 H 1.771225 0.000000 28 C 2.174015 2.176593 0.000000 29 H 2.370936 2.632453 1.110912 0.000000 30 H 3.053018 2.380814 1.105215 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): 1.7175313 0.7260524 0.6148875 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 420.7745248284 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000052 -0.000028 0.000094 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) = 0.108958372790E-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=6.95D-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 -0.000032206 0.000015641 0.000016658 2 6 -0.000035941 0.000026410 -0.000090099 3 6 -0.000003660 -0.000012122 -0.000038056 4 1 -0.000001097 -0.000005898 -0.000009121 5 6 0.000006476 0.000026536 -0.000026340 6 1 -0.000002219 0.000010622 -0.000004531 7 6 -0.000074354 0.000006584 0.000166757 8 1 -0.000002684 -0.000021123 0.000007658 9 1 -0.000016029 -0.000001118 0.000033758 10 6 -0.000050934 -0.000000917 0.000092308 11 1 -0.000005025 -0.000000723 0.000014779 12 1 0.000001543 -0.000006989 -0.000001580 13 6 0.000005381 0.000097171 -0.000015514 14 1 0.000004263 0.000010917 -0.000004011 15 1 -0.000004929 0.000014655 0.000008671 16 6 0.000045164 0.000043616 -0.000112215 17 1 0.000011810 0.000002629 -0.000020406 18 1 0.000003060 0.000017937 -0.000007528 19 6 -0.000059036 0.000030148 -0.000200712 20 1 -0.000025557 0.000002621 -0.000056598 21 1 0.000000066 -0.000042752 -0.000007515 22 6 0.000015318 -0.000016866 0.000049753 23 1 0.000003045 -0.000008757 0.000012595 24 1 -0.000020130 0.000016640 -0.000000888 25 6 0.000146608 -0.000126057 0.000074234 26 1 0.000032729 -0.000028334 0.000010343 27 1 0.000006076 -0.000001710 0.000031620 28 6 0.000050041 -0.000046296 0.000061714 29 1 0.000007165 -0.000003495 0.000004484 30 1 -0.000004940 0.000001031 0.000009781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200712 RMS 0.000046936 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 = 0.070429168 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 = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 14.38089 # 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 -0.560927 0.774986 0.636118 2 6 0 0.773408 0.621318 0.599544 3 6 0 -0.844656 -0.709098 0.916475 4 1 0 -1.241227 -0.902385 1.927675 5 6 0 0.726452 -0.892442 0.860995 6 1 0 1.138613 -1.191969 1.838921 7 6 0 -1.609498 1.754228 0.306316 8 1 0 -1.872429 2.374113 1.186334 9 1 0 -1.250256 2.460699 -0.469035 10 6 0 -2.851867 0.984871 -0.198327 11 1 0 -3.473628 1.649557 -0.823646 12 1 0 -3.478201 0.690370 0.664843 13 6 0 -2.460518 -0.270990 -0.998081 14 1 0 -3.361862 -0.713926 -1.458946 15 1 0 -1.797771 0.027401 -1.834167 16 6 0 -1.744515 -1.337232 -0.143173 17 1 0 -2.492415 -1.989657 0.343388 18 1 0 -1.146870 -1.998409 -0.806507 19 6 0 1.998538 1.339644 0.212041 20 1 0 2.465012 1.837414 1.085359 21 1 0 1.764816 2.146507 -0.511279 22 6 0 2.980374 0.321032 -0.412230 23 1 0 3.679882 0.843320 -1.088400 24 1 0 3.596755 -0.133459 0.386205 25 6 0 2.239890 -0.788853 -1.180446 26 1 0 1.589885 -0.323422 -1.947500 27 1 0 2.969179 -1.412725 -1.728005 28 6 0 1.379139 -1.686521 -0.267164 29 1 0 0.599983 -2.190978 -0.877590 30 1 0 2.003092 -2.493408 0.158474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343652 0.000000 3 C 1.536753 2.118628 0.000000 4 H 2.223623 2.853832 1.103247 0.000000 5 C 2.118544 1.536890 1.582743 2.238229 0.000000 6 H 2.864276 2.226531 2.239961 2.399036 1.102693 7 C 1.472136 2.654751 2.650519 3.134010 3.573400 8 H 2.140089 3.227548 3.261186 3.418105 4.186933 9 H 2.130298 2.936052 3.483069 4.129726 4.113382 10 C 2.447194 3.729797 2.853281 3.267382 4.177420 11 H 3.373368 4.595657 3.937356 4.366439 5.190419 12 H 2.918642 4.252670 2.992889 3.022526 4.496985 13 C 2.715349 3.715763 2.543320 3.231932 3.741543 14 H 3.801498 4.808400 3.461065 4.000227 4.704073 15 H 2.861988 3.589798 3.002814 3.914805 3.805484 16 C 2.543548 3.275283 1.525500 2.175041 2.704047 17 H 3.385201 4.189082 2.164109 2.292946 3.439899 18 H 3.180600 3.539409 2.173091 2.947189 2.740996 19 C 2.655098 1.472106 3.574539 4.297229 2.649821 20 H 3.238345 2.139260 4.179372 4.685318 3.244233 21 H 2.933713 2.131436 4.123386 4.927528 3.492355 22 C 3.721011 2.446336 4.178216 4.979340 2.858983 23 H 4.578547 3.368387 5.186615 6.030051 3.941543 24 H 4.263102 2.930271 4.509842 5.135508 3.006679 25 C 3.686471 2.703242 3.730665 4.668135 2.543365 26 H 3.536605 2.836653 3.778636 4.833982 2.992815 27 H 4.778787 3.791600 4.694008 5.599283 3.464598 28 C 3.261716 2.538546 2.702152 3.506923 1.526206 29 H 3.526466 3.181353 2.738909 3.594446 2.173676 30 H 4.181475 3.377600 3.444996 4.023311 2.164818 6 7 8 9 10 6 H 0.000000 7 C 4.310576 0.000000 8 H 4.712662 1.108072 0.000000 9 H 4.937139 1.108749 1.770548 0.000000 10 C 4.981259 1.545981 2.192391 2.194655 0.000000 11 H 6.036248 2.182373 2.669989 2.393133 1.104272 12 H 5.122170 2.179997 2.384417 3.063246 1.106385 13 C 4.674454 2.554837 3.480530 3.034263 1.539463 14 H 5.599886 3.504099 4.330347 3.939168 2.176044 15 H 4.858064 2.756636 3.825710 2.843290 2.168834 16 C 3.501745 3.126882 3.944367 3.843795 2.573214 17 H 4.007154 3.846764 4.487475 4.691339 3.044746 18 H 3.587766 3.941406 4.859712 4.473055 3.489536 19 C 3.129740 3.633000 4.123561 3.503612 4.880646 20 H 3.391807 4.149151 4.371685 4.075272 5.535692 21 H 4.130495 3.494043 4.020353 3.031693 4.770860 22 C 3.278557 4.861819 5.506382 4.741270 5.873796 23 H 4.378317 5.545495 6.192406 5.225494 6.593634 24 H 3.045207 5.538484 6.069604 5.563686 6.570926 25 C 3.239118 4.847216 5.702382 4.821495 5.480570 26 H 3.910883 4.430842 5.393072 4.243064 4.949788 27 H 4.015304 5.927254 6.802550 5.864475 6.478655 28 C 2.176701 4.593428 5.401306 4.914663 5.004248 29 H 2.944074 4.674194 5.586829 5.022789 4.739482 30 H 2.294552 5.578088 6.306260 5.959968 5.983006 11 12 13 14 15 11 H 0.000000 12 H 1.770779 0.000000 13 C 2.178375 2.173754 0.000000 14 H 2.449928 2.548738 1.104993 0.000000 15 H 2.541858 3.083573 1.107841 1.771083 0.000000 16 C 3.517638 2.787423 1.542855 2.176139 2.173596 17 H 3.945710 2.873614 2.180453 2.373149 3.048409 18 H 4.326864 3.850910 2.178612 2.642302 2.362977 19 C 5.577930 5.533648 4.893028 5.978565 4.507873 20 H 6.240756 6.067480 5.748647 6.850933 5.474587 21 H 5.271227 5.567119 4.892312 5.946678 4.351169 22 C 6.602151 6.558177 5.504273 6.510815 4.993876 23 H 7.203667 7.371255 6.241343 7.221390 5.588074 24 H 7.391427 7.128206 6.214959 7.222456 5.835824 25 C 6.222334 6.187871 4.732364 5.609170 4.170890 26 H 5.549312 5.791166 4.160518 4.991089 3.407658 27 H 7.190633 7.191484 5.596246 6.375170 4.980868 28 C 5.915103 5.487441 4.157035 4.984313 3.935198 29 H 5.598833 5.226170 3.614905 4.268005 3.403743 30 H 6.937087 6.359042 5.118650 5.879229 4.977113 16 17 18 19 20 16 C 0.000000 17 H 1.105330 0.000000 18 H 1.111012 1.769979 0.000000 19 C 4.615440 5.591973 4.698258 0.000000 20 H 5.413666 6.306590 5.598070 1.108177 0.000000 21 H 4.958562 5.996860 5.073993 1.108533 1.770611 22 C 5.014659 5.988461 4.750727 1.546379 2.192667 23 H 5.922191 6.940679 5.608246 2.182751 2.681299 24 H 5.500770 6.365948 5.234747 2.180518 2.377814 25 C 4.153569 5.114558 3.615659 2.554950 3.475893 26 H 3.924491 4.968871 3.405477 2.756158 3.825349 27 H 4.973561 5.869628 4.258409 3.504491 4.328119 28 C 3.145567 3.931107 2.601708 3.125855 3.927666 29 H 2.600947 3.330802 1.758872 3.950765 4.853808 30 H 3.933483 4.527421 3.331437 3.833429 4.452922 21 22 23 24 25 21 H 0.000000 22 C 2.195393 0.000000 23 H 2.387225 1.104220 0.000000 24 H 3.059366 1.106338 1.770725 0.000000 25 C 3.047920 1.539584 2.178541 2.173712 0.000000 26 H 2.862496 2.169294 2.543114 3.083795 1.107928 27 H 3.949563 2.176535 2.450292 2.549561 1.104944 28 C 3.860109 2.572016 3.516809 2.785088 1.542978 29 H 4.506084 3.491850 4.328647 3.848533 2.178754 30 H 4.694055 3.033456 3.937014 2.856744 2.180433 26 27 28 29 30 26 H 0.000000 27 H 1.771218 0.000000 28 C 2.173932 2.176522 0.000000 29 H 2.369046 2.634763 1.110937 0.000000 30 H 3.052001 2.379077 1.105238 1.770200 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): 1.7194424 0.7253125 0.6140614 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 420.7288398689 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000050 -0.000031 0.000115 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) = 0.108731342119E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000020985 0.000013872 0.000003233 2 6 -0.000024832 0.000021770 -0.000070160 3 6 -0.000002058 -0.000006435 -0.000030259 4 1 -0.000000122 -0.000003523 -0.000006817 5 6 0.000005735 0.000019219 -0.000028344 6 1 -0.000001555 0.000007422 -0.000005138 7 6 -0.000048240 0.000003795 0.000107501 8 1 0.000000013 -0.000015178 0.000002279 9 1 -0.000011750 -0.000003307 0.000023605 10 6 -0.000041322 -0.000003021 0.000072580 11 1 -0.000003858 -0.000002017 0.000012031 12 1 0.000002164 -0.000004338 -0.000000905 13 6 -0.000012565 0.000063118 0.000001115 14 1 0.000000858 0.000007061 -0.000000726 15 1 -0.000006490 0.000009068 0.000007518 16 6 0.000024377 0.000029359 -0.000074020 17 1 0.000009499 0.000003110 -0.000014538 18 1 -0.000000135 0.000014344 -0.000003515 19 6 -0.000029828 0.000021592 -0.000143179 20 1 -0.000023179 -0.000005000 -0.000051770 21 1 0.000005231 -0.000041792 0.000003368 22 6 0.000016205 -0.000008414 0.000056533 23 1 0.000000714 -0.000007016 0.000015512 24 1 -0.000021440 0.000015669 -0.000005479 25 6 0.000120325 -0.000086144 0.000055461 26 1 0.000032325 -0.000023585 0.000014248 27 1 -0.000001025 0.000004593 0.000029445 28 6 0.000033378 -0.000026527 0.000025655 29 1 0.000005492 0.000000083 0.000001078 30 1 -0.000006931 0.000002220 0.000003685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143179 RMS 0.000034075 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 = 0.102368564 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 = 0.17512 NET REACTION COORDINATE UP TO THIS POINT = 14.55601 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001081 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 -0.514078 0.458614 0.556680 2 6 0 0.860833 0.392733 0.808787 3 6 0 -1.095163 -0.746054 0.962677 4 1 0 -0.801196 -1.274460 1.866075 5 6 0 1.225485 -0.987719 0.867714 6 1 0 1.846050 -1.369805 1.665379 7 6 0 -1.253510 1.529821 -0.177261 8 1 0 -1.228041 2.469820 0.409340 9 1 0 -0.733216 1.751625 -1.131529 10 6 0 -2.709614 1.117411 -0.454864 11 1 0 -3.138272 1.755505 -1.247983 12 1 0 -3.324369 1.289832 0.449509 13 6 0 -2.794456 -0.362192 -0.859253 14 1 0 -3.829958 -0.622125 -1.142413 15 1 0 -2.171917 -0.535415 -1.758175 16 6 0 -2.317151 -1.274759 0.283420 17 1 0 -3.131476 -1.404003 1.026582 18 1 0 -2.105894 -2.291163 -0.109695 19 6 0 1.989865 1.329632 0.593210 20 1 0 2.536894 1.565512 1.523590 21 1 0 1.639005 2.291641 0.179939 22 6 0 2.938111 0.600915 -0.414481 23 1 0 3.406790 1.348631 -1.076734 24 1 0 3.756187 0.126613 0.158778 25 6 0 2.251711 -0.482520 -1.286325 26 1 0 1.560970 0.020823 -1.988147 27 1 0 3.019122 -0.986196 -1.897895 28 6 0 1.435213 -1.562728 -0.497558 29 1 0 0.499254 -1.781166 -1.040329 30 1 0 1.994733 -2.512286 -0.443586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399385 0.000000 3 C 1.397755 2.268576 0.000000 4 H 2.191004 2.580646 1.087086 0.000000 5 C 2.283572 1.429017 2.335128 2.277362 0.000000 6 H 3.184734 2.193386 3.087650 2.656554 1.080444 7 C 1.494294 2.595324 2.550322 3.499115 3.684481 8 H 2.139253 2.972750 3.265836 4.040286 4.264325 9 H 2.137744 2.855242 3.279499 4.259982 3.916311 10 C 2.505517 3.856173 2.844007 3.840555 4.654652 11 H 3.438769 4.698967 3.913964 4.933556 5.571699 12 H 2.932601 4.295322 3.062276 3.866350 5.105223 13 C 2.806905 4.088204 2.520789 3.497532 4.419686 14 H 3.879430 5.180796 3.453385 4.318558 5.452685 15 H 3.015805 4.080236 2.933736 3.944649 4.317663 16 C 2.516014 3.627137 1.494715 2.191556 3.601952 17 H 3.246679 4.383404 2.140924 2.480270 4.379685 18 H 3.246414 4.104677 2.135163 2.576740 3.708419 19 C 2.651365 1.482891 3.736626 4.023867 2.455554 20 H 3.386528 2.166918 4.341636 4.396087 2.944310 21 H 2.852663 2.146358 4.161243 4.638395 3.376127 22 C 3.589013 2.419671 4.469697 4.764492 2.664746 23 H 4.339744 3.309203 5.367913 5.766097 3.741324 24 H 4.301594 2.979329 4.994336 5.064346 2.854607 25 C 3.454271 2.662724 4.040919 4.459264 2.438904 26 H 3.312647 2.907120 4.043576 4.702405 3.047237 27 H 4.538273 3.726363 5.016760 5.370791 3.296321 28 C 2.999495 2.420800 3.033486 3.266708 1.496191 29 H 2.931534 2.876769 2.761458 3.224143 2.190342 30 H 4.015086 3.360550 3.826827 3.831966 2.153034 6 7 8 9 10 6 H 0.000000 7 C 4.627140 0.000000 8 H 5.076454 1.108309 0.000000 9 H 4.921243 1.109293 1.770575 0.000000 10 C 5.606759 1.538631 2.184244 2.183176 0.000000 11 H 6.564961 2.179382 2.627918 2.407877 1.104514 12 H 5.940138 2.176900 2.405946 3.070344 1.107042 13 C 5.378043 2.533642 3.476102 2.964974 1.536214 14 H 6.376503 3.492918 4.328746 3.901875 2.180340 15 H 5.344248 2.758253 3.823671 2.773644 2.172457 16 C 4.387606 3.034671 3.901780 3.697287 2.534081 17 H 5.018466 3.685555 4.360110 4.512991 2.954687 18 H 4.429181 3.915487 4.868982 4.390049 3.478792 19 C 2.908125 3.339638 3.418882 3.250842 4.819606 20 H 3.018851 4.154676 4.029151 4.216386 5.625027 21 H 3.956714 3.012408 2.881722 2.763873 4.548877 22 C 3.066293 4.299864 4.639861 3.913686 5.671438 23 H 4.164731 4.749767 4.994711 4.159935 6.152284 24 H 2.856175 5.213346 5.513250 4.945735 6.569994 25 C 3.108761 4.191195 4.868292 3.731642 5.278812 26 H 3.919613 3.671196 4.418610 2.998793 4.668121 27 H 3.770965 5.248458 5.941867 4.707762 6.271039 28 C 2.210046 4.110435 4.916993 4.011102 4.936046 29 H 3.050234 3.844438 4.812065 3.742715 4.363639 30 H 2.403144 5.192364 5.994592 5.108416 5.941861 11 12 13 14 15 11 H 0.000000 12 H 1.770018 0.000000 13 C 2.180359 2.173212 0.000000 14 H 2.478448 2.538783 1.104540 0.000000 15 H 2.538198 3.087643 1.107078 1.770814 0.000000 16 C 3.493127 2.760290 1.538278 2.178880 2.176196 17 H 3.893094 2.761697 2.180670 2.409097 3.070842 18 H 4.328629 3.823731 2.181028 2.612392 2.409253 19 C 5.465267 5.316326 5.278414 6.379035 5.131066 20 H 6.318641 5.965237 6.149576 7.240866 6.112019 21 H 5.014855 5.070638 5.270515 6.336261 5.125588 22 C 6.241013 6.359225 5.829900 6.916103 5.404549 23 H 6.559933 6.902274 6.436589 7.500582 5.927560 24 H 7.222591 7.181356 6.647273 7.733259 6.265413 25 C 5.836278 6.103034 5.065637 6.084973 4.449036 26 H 5.063580 5.605274 4.515622 5.494612 3.781103 27 H 6.771471 7.136561 5.938506 6.900232 5.212448 28 C 5.700050 5.629179 4.411599 5.387262 3.956755 29 H 5.077672 5.125499 3.590933 4.482842 3.033538 30 H 6.723752 6.598983 5.266120 6.163449 4.795533 16 17 18 19 20 16 C 0.000000 17 H 1.110009 0.000000 18 H 1.110066 1.769180 0.000000 19 C 5.042738 5.821401 5.511758 0.000000 20 H 5.759072 6.418369 6.252763 1.104757 0.000000 21 H 5.327389 6.093609 5.925389 1.104244 1.771685 22 C 5.623433 6.552576 5.822284 1.563855 2.201714 23 H 6.441715 7.399315 6.676297 2.190148 2.750535 24 H 6.234164 7.108852 6.346787 2.180798 2.328050 25 C 4.895533 5.931052 4.862547 2.623949 3.488752 26 H 4.677432 5.756542 4.724379 2.925805 3.958634 27 H 5.772106 6.823269 5.582686 3.553595 4.295384 28 C 3.843577 4.816933 3.635999 3.140567 3.883893 29 H 3.152918 4.194827 2.813000 3.816731 4.682511 30 H 4.544486 5.446808 4.120136 3.979360 4.559842 21 22 23 24 25 21 H 0.000000 22 C 2.213497 0.000000 23 H 2.365071 1.103321 0.000000 24 H 3.028242 1.105819 1.772539 0.000000 25 C 3.197077 1.550835 2.175143 2.173203 0.000000 26 H 3.140588 2.170126 2.449652 3.072369 1.105907 27 H 4.119021 2.173937 2.505196 2.451838 1.103009 28 C 3.918761 2.635708 3.563505 2.944753 1.567059 29 H 4.401799 3.466124 4.272086 3.960440 2.195017 30 H 4.857266 3.253126 4.159502 3.229450 2.212735 26 27 28 29 30 26 H 0.000000 27 H 1.774385 0.000000 28 C 2.178372 2.191370 0.000000 29 H 2.296250 2.777973 1.103782 0.000000 30 H 2.998410 2.343787 1.103466 1.768360 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): 1.7352974 0.6655163 0.5955699 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 416.5235998234 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.001507 0.012009 -0.006283 Rot= 0.999985 -0.001407 -0.005227 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) = 0.902339075532E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-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=5.43D-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=2.15D-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 -0.000510224 -0.000846642 -0.000175915 2 6 0.000460718 -0.000873643 0.000523729 3 6 -0.001504120 0.000471946 0.000069499 4 1 0.000105102 -0.000123678 -0.000481058 5 6 0.003238342 0.000774088 0.000161045 6 1 0.000490300 0.000246204 -0.000202761 7 6 0.000215205 -0.000372057 -0.000215312 8 1 0.000039729 -0.000052575 0.000009955 9 1 0.000024311 -0.000024883 -0.000007340 10 6 0.000000528 0.000136000 -0.000176314 11 1 0.000018453 0.000019064 -0.000015984 12 1 0.000005841 0.000027578 -0.000015054 13 6 -0.000474617 0.000148791 -0.000204295 14 1 -0.000036249 0.000042674 -0.000043697 15 1 -0.000019359 -0.000014334 0.000004770 16 6 -0.001314056 0.000339936 0.000199393 17 1 -0.000129392 0.000005721 -0.000023307 18 1 -0.000054708 0.000033769 0.000034230 19 6 -0.000145741 0.000052066 0.000370650 20 1 0.000013648 0.000027721 0.000003396 21 1 -0.000061762 -0.000020246 0.000031782 22 6 -0.000135037 0.000188985 -0.000052848 23 1 -0.000037423 0.000025792 -0.000006772 24 1 0.000004220 0.000030546 -0.000015561 25 6 -0.000007019 -0.000061614 -0.000033504 26 1 -0.000004492 -0.000015867 -0.000005150 27 1 0.000005119 -0.000006156 0.000010006 28 6 -0.000070711 -0.000190018 0.000206006 29 1 -0.000057629 0.000067766 0.000106257 30 1 -0.000058980 -0.000036931 -0.000055847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238342 RMS 0.000462977 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 = 0.000002062 at pt 12 Maximum DWI gradient std dev = 0.046947948 at pt 17 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 = 0.17542 NET REACTION COORDINATE UP TO THIS POINT = 0.17542 # 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 -0.516741 0.453561 0.555994 2 6 0 0.862971 0.388300 0.811430 3 6 0 -1.103436 -0.742688 0.961830 4 1 0 -0.789922 -1.289571 1.848125 5 6 0 1.242413 -0.983524 0.868529 6 1 0 1.879561 -1.357121 1.657222 7 6 0 -1.252383 1.527859 -0.178373 8 1 0 -1.225371 2.466802 0.409869 9 1 0 -0.731676 1.749978 -1.132084 10 6 0 -2.709566 1.118183 -0.455899 11 1 0 -3.137212 1.756945 -1.248935 12 1 0 -3.323905 1.291517 0.448592 13 6 0 -2.797026 -0.361364 -0.860250 14 1 0 -3.832448 -0.619380 -1.145218 15 1 0 -2.173052 -0.536324 -1.757829 16 6 0 -2.323946 -1.272902 0.284406 17 1 0 -3.139514 -1.402976 1.025732 18 1 0 -2.109731 -2.289502 -0.107356 19 6 0 1.989101 1.329923 0.595151 20 1 0 2.537957 1.567339 1.523875 21 1 0 1.635078 2.290547 0.181840 22 6 0 2.937360 0.601981 -0.414815 23 1 0 3.404344 1.350380 -1.077290 24 1 0 3.756468 0.128629 0.157752 25 6 0 2.251719 -0.482813 -1.286479 26 1 0 1.560645 0.019608 -1.988441 27 1 0 3.019591 -0.986513 -1.897187 28 6 0 1.434844 -1.563754 -0.496652 29 1 0 0.495301 -1.777361 -1.034447 30 1 0 1.991580 -2.514966 -0.446823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404675 0.000000 3 C 1.392813 2.273437 0.000000 4 H 2.186948 2.573333 1.087608 0.000000 5 C 2.292927 1.424478 2.360024 2.276764 0.000000 6 H 3.198990 2.189821 3.123999 2.677152 1.080541 7 C 1.494851 2.598658 2.545119 3.501210 3.691484 8 H 2.139311 2.973650 3.258889 4.045805 4.266741 9 H 2.139275 2.859075 3.276593 4.257216 3.920652 10 C 2.504822 3.860295 2.837684 3.845886 4.667914 11 H 3.438524 4.703165 3.907927 4.937895 5.583452 12 H 2.931531 4.298533 3.054813 3.878373 5.118927 13 C 2.805271 4.092931 2.516670 3.496474 4.437660 14 H 3.878045 5.185639 3.449979 4.320442 5.471927 15 H 3.012808 4.083314 2.929711 3.934887 4.331644 16 C 2.514045 3.632325 1.493209 2.190599 3.625445 17 H 3.247510 4.390271 2.141419 2.491942 4.404763 18 H 3.240686 4.105088 2.132703 2.562356 3.727573 19 C 2.654955 1.483778 3.740850 4.019286 2.446286 20 H 3.392414 2.168706 4.348777 4.397936 2.935100 21 H 2.853915 2.147342 4.160332 4.634045 3.368274 22 C 3.591004 2.419179 4.475637 4.753051 2.652102 23 H 4.341291 3.309295 5.372060 5.754933 3.729245 24 H 4.304009 2.977759 5.002440 5.053545 2.839465 25 C 3.454833 2.662458 4.047159 4.441642 2.431763 26 H 3.313306 2.908945 4.047533 4.685974 3.044639 27 H 4.538452 3.725282 5.023224 5.350849 3.287485 28 C 2.997716 2.418394 3.040425 3.243877 1.495799 29 H 2.920744 2.869239 2.758919 3.193581 2.193097 30 H 4.013660 3.359451 3.834631 3.808560 2.153304 6 7 8 9 10 6 H 0.000000 7 C 4.636981 0.000000 8 H 5.081229 1.108320 0.000000 9 H 4.924718 1.109070 1.770647 0.000000 10 C 5.626056 1.538909 2.184299 2.183676 0.000000 11 H 6.581122 2.179717 2.628814 2.408382 1.104447 12 H 5.962561 2.177188 2.405543 3.070565 1.107050 13 C 5.403671 2.533780 3.475892 2.966028 1.536297 14 H 6.405074 3.493159 4.328933 3.902411 2.180630 15 H 5.362830 2.757384 3.823059 2.774220 2.172617 16 C 4.422803 3.034250 3.899743 3.698590 2.532596 17 H 5.058853 3.687943 4.361010 4.516079 2.955728 18 H 4.460664 3.913098 4.865392 4.389362 3.477586 19 C 2.891401 3.338373 3.414625 3.249987 4.819442 20 H 3.000622 4.155223 4.026497 4.216393 5.626521 21 H 3.942336 3.008135 2.874932 2.760459 4.545006 22 C 3.041441 4.297336 4.635299 3.910780 5.670620 23 H 4.139213 4.746014 4.989219 4.155640 6.149792 24 H 2.824650 5.211469 5.509024 4.943267 6.570037 25 C 3.093266 4.189204 4.864975 3.729589 5.278958 26 H 3.909981 3.669372 4.416168 2.997042 4.668003 27 H 3.751112 5.246536 5.938653 4.705929 6.271387 28 C 2.208991 4.108595 4.913645 4.009788 4.936657 29 H 3.055791 3.835589 4.802050 3.735924 4.357760 30 H 2.404196 5.190356 5.991720 5.106412 5.941433 11 12 13 14 15 11 H 0.000000 12 H 1.770049 0.000000 13 C 2.180375 2.173174 0.000000 14 H 2.478110 2.539758 1.104481 0.000000 15 H 2.539225 3.087679 1.107069 1.770816 0.000000 16 C 3.491777 2.757375 1.537838 2.178645 2.176245 17 H 3.893483 2.761771 2.181555 2.409814 3.071376 18 H 4.328123 3.821909 2.181041 2.614234 2.408672 19 C 5.464622 5.315166 5.280687 6.381152 5.132534 20 H 6.319174 5.966048 6.153534 7.244850 6.114620 21 H 5.010648 5.065642 5.268977 6.334240 5.123999 22 C 6.239401 6.358017 5.831777 6.917768 5.405158 23 H 6.556425 6.899356 6.436937 7.500382 5.927067 24 H 7.221704 7.181127 6.650166 7.736207 6.266643 25 C 5.835966 6.102975 5.068160 6.087339 4.450127 26 H 5.063109 5.604972 4.517438 5.495888 3.781895 27 H 6.771485 7.136668 5.941302 6.902947 5.213984 28 C 5.700585 5.629542 4.414370 5.390440 3.957662 29 H 5.072719 5.118960 3.588148 4.481362 3.030439 30 H 6.722880 6.598898 5.266846 6.164438 4.793528 16 17 18 19 20 16 C 0.000000 17 H 1.109790 0.000000 18 H 1.110334 1.769257 0.000000 19 C 5.047141 5.827249 5.513091 0.000000 20 H 5.765531 6.426865 6.255968 1.104598 0.000000 21 H 5.327528 6.095161 5.923181 1.104064 1.771800 22 C 5.628982 6.559225 5.824803 1.564968 2.202262 23 H 6.445861 7.404441 6.677914 2.190979 2.750228 24 H 6.241135 7.117147 6.350585 2.181287 2.328293 25 C 4.901901 5.937880 4.865871 2.625930 3.490436 26 H 4.682570 5.761986 4.726746 2.928387 3.960678 27 H 5.778819 6.830188 5.586700 3.555211 4.296253 28 C 3.850084 4.823718 3.638993 3.142069 3.886274 29 H 3.153095 4.194805 2.812113 3.813429 4.680221 30 H 4.549855 5.452803 4.121507 3.983577 4.565894 21 22 23 24 25 21 H 0.000000 22 C 2.214316 0.000000 23 H 2.366353 1.103198 0.000000 24 H 3.028988 1.105818 1.772567 0.000000 25 C 3.198083 1.551347 2.175523 2.173461 0.000000 26 H 3.142106 2.170438 2.449567 3.072405 1.105785 27 H 4.120479 2.174281 2.506258 2.451387 1.102862 28 C 3.918684 2.637169 3.564862 2.946581 1.568294 29 H 4.396172 3.465381 4.271666 3.960978 2.196447 30 H 4.859554 3.257435 4.163447 3.235573 2.214123 26 27 28 29 30 26 H 0.000000 27 H 1.774578 0.000000 28 C 2.179058 2.192288 0.000000 29 H 2.296553 2.782409 1.103446 0.000000 30 H 2.997725 2.344468 1.103287 1.768675 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): 1.7371337 0.6643234 0.5948450 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 416.4763808572 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000244 0.000044 -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) = 0.898715236222E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=5.48D-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=1.82D-08 Max=2.50D-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 -0.000833880 -0.001592486 -0.000241060 2 6 0.000715095 -0.001527064 0.000926518 3 6 -0.002689633 0.000889978 -0.000126388 4 1 0.000227921 -0.000321797 -0.000661837 5 6 0.005777659 0.001383845 0.000301755 6 1 0.000916196 0.000403284 -0.000320509 7 6 0.000401327 -0.000680004 -0.000371029 8 1 0.000079384 -0.000085348 0.000007275 9 1 0.000047301 -0.000057855 -0.000015948 10 6 0.000016607 0.000270446 -0.000354328 11 1 0.000027269 0.000044510 -0.000022128 12 1 0.000017666 0.000044851 -0.000022647 13 6 -0.000889066 0.000294751 -0.000362287 14 1 -0.000069073 0.000080440 -0.000085984 15 1 -0.000030595 -0.000025457 0.000013117 16 6 -0.002378448 0.000626309 0.000339418 17 1 -0.000232995 0.000037320 -0.000026421 18 1 -0.000118599 0.000050066 0.000070781 19 6 -0.000275979 0.000103467 0.000643114 20 1 0.000024623 0.000053544 0.000006612 21 1 -0.000114626 -0.000034049 0.000055869 22 6 -0.000263446 0.000383770 -0.000119077 23 1 -0.000070759 0.000050070 -0.000016531 24 1 0.000009080 0.000060971 -0.000031520 25 6 -0.000008686 -0.000106573 -0.000055593 26 1 -0.000008968 -0.000036181 -0.000010697 27 1 0.000014988 -0.000009015 0.000021910 28 6 -0.000082412 -0.000348388 0.000360596 29 1 -0.000109562 0.000118245 0.000196423 30 1 -0.000098385 -0.000071650 -0.000099405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005777659 RMS 0.000826675 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 = 0.023583549 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 0.35079 # 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 -0.519242 0.448600 0.555409 2 6 0 0.865047 0.383867 0.814163 3 6 0 -1.111416 -0.739817 0.960905 4 1 0 -0.780034 -1.303933 1.830441 5 6 0 1.259379 -0.979368 0.869336 6 1 0 1.913447 -1.344060 1.648477 7 6 0 -1.251163 1.525816 -0.179482 8 1 0 -1.222509 2.463891 0.410070 9 1 0 -0.729989 1.747875 -1.132719 10 6 0 -2.709480 1.119015 -0.456960 11 1 0 -3.136160 1.758600 -1.249747 12 1 0 -3.323276 1.293177 0.447763 13 6 0 -2.799706 -0.360443 -0.861324 14 1 0 -3.835008 -0.616440 -1.148295 15 1 0 -2.174146 -0.537229 -1.757429 16 6 0 -2.331028 -1.270988 0.285394 17 1 0 -3.147776 -1.401278 1.025042 18 1 0 -2.114441 -2.287932 -0.104855 19 6 0 1.988253 1.330243 0.597041 20 1 0 2.538874 1.569279 1.524117 21 1 0 1.630947 2.289445 0.183732 22 6 0 2.936537 0.603179 -0.415214 23 1 0 3.401708 1.352267 -1.077979 24 1 0 3.756808 0.130909 0.156582 25 6 0 2.251723 -0.483126 -1.286632 26 1 0 1.560286 0.018226 -1.988800 27 1 0 3.020149 -0.986809 -1.896401 28 6 0 1.434660 -1.564791 -0.495615 29 1 0 0.491226 -1.773347 -1.027940 30 1 0 1.988366 -2.517751 -0.450244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409752 0.000000 3 C 1.388319 2.278290 0.000000 4 H 2.182908 2.566667 1.088179 0.000000 5 C 2.302419 1.420194 2.384625 2.277778 0.000000 6 H 3.213472 2.186539 3.160326 2.699919 1.080678 7 C 1.495382 2.601869 2.540296 3.502746 3.698484 8 H 2.139418 2.974505 3.252615 4.050893 4.269277 9 H 2.140632 2.862692 3.273737 4.253981 3.924750 10 C 2.504295 3.864381 2.831856 3.850408 4.681251 11 H 3.438452 4.707364 3.902392 4.941457 5.595333 12 H 2.930445 4.301529 3.047738 3.889069 5.132535 13 C 2.803961 4.097764 2.512920 3.494975 4.455830 14 H 3.877013 5.190605 3.447014 4.321850 5.491388 15 H 3.009948 4.086343 2.925709 3.924818 4.345627 16 C 2.512460 3.637724 1.491949 2.189484 3.649254 17 H 3.248352 4.397040 2.142056 2.502867 4.430041 18 H 3.235616 4.106148 2.130391 2.548386 3.747539 19 C 2.658300 1.484709 3.745062 4.015416 2.437150 20 H 3.397998 2.170468 4.355886 4.400492 2.925995 21 H 2.854850 2.148318 4.159444 4.629994 3.360543 22 C 3.592828 2.418788 4.481435 4.742672 2.639580 23 H 4.342628 3.309478 5.376072 5.744673 3.717274 24 H 4.306344 2.976354 5.010459 5.044156 2.824515 25 C 3.455354 2.662308 4.053148 4.425089 2.424706 26 H 3.314010 2.910954 4.051343 4.670311 3.042151 27 H 4.538619 3.724295 5.029416 5.332102 3.278668 28 C 2.996019 2.416040 3.047053 3.222337 1.495505 29 H 2.909482 2.861234 2.755385 3.163352 2.195477 30 H 4.012315 3.358565 3.842010 3.786677 2.153912 6 7 8 9 10 6 H 0.000000 7 C 4.646760 0.000000 8 H 5.086095 1.108322 0.000000 9 H 4.927765 1.108870 1.770720 0.000000 10 C 5.645446 1.539211 2.184379 2.184147 0.000000 11 H 6.597328 2.180108 2.629541 2.409039 1.104372 12 H 5.984982 2.177432 2.405247 3.070800 1.107069 13 C 5.429587 2.533943 3.475752 2.966882 1.536375 14 H 6.433980 3.493440 4.329214 3.902739 2.180955 15 H 5.381411 2.756441 3.822353 2.774446 2.172775 16 C 4.458576 3.033864 3.897907 3.699716 2.531093 17 H 5.099796 3.689972 4.361694 4.518715 2.956402 18 H 4.493211 3.910945 4.862151 4.388729 3.476397 19 C 2.874545 3.336923 3.410148 3.248896 4.819153 20 H 2.982310 4.155540 4.023609 4.216176 5.627843 21 H 3.927804 3.003599 2.867729 2.756875 4.540891 22 C 3.016169 4.294608 4.630444 3.907500 5.669686 23 H 4.113230 4.742006 4.983310 4.150955 6.147088 24 H 2.792716 5.209461 5.504604 4.940469 6.570059 25 C 3.077418 4.187103 4.861480 3.727152 5.279085 26 H 3.900042 3.667520 4.413593 2.994983 4.667888 27 H 3.730761 5.244540 5.935258 4.703748 6.271773 28 C 2.207961 4.106755 4.910305 4.008162 4.937429 29 H 3.061079 3.826262 4.791550 3.728452 4.351586 30 H 2.405783 5.188285 5.988875 5.103998 5.941033 11 12 13 14 15 11 H 0.000000 12 H 1.770077 0.000000 13 C 2.180463 2.173084 0.000000 14 H 2.477801 2.540849 1.104418 0.000000 15 H 2.540481 3.087679 1.107060 1.770815 0.000000 16 C 3.490458 2.754245 1.537437 2.178498 2.176267 17 H 3.893537 2.761184 2.182399 2.410737 3.071918 18 H 4.327714 3.819818 2.181065 2.615913 2.408220 19 C 5.463857 5.313756 5.282973 6.383271 5.133863 20 H 6.319508 5.966538 6.157482 7.248830 6.117064 21 H 5.006193 5.060295 5.267327 6.332072 5.122199 22 C 6.237716 6.356579 5.833701 6.919444 5.405659 23 H 6.552735 6.896144 6.437224 7.500055 5.926381 24 H 7.220814 7.180756 6.653228 7.739310 6.267859 25 C 5.835750 6.102786 5.070786 6.089762 4.451167 26 H 5.062777 5.604599 4.519306 5.497132 3.782598 27 H 6.771674 7.136700 5.944277 6.905796 5.215566 28 C 5.701407 5.629912 4.417471 5.393956 3.958729 29 H 5.067720 5.111918 3.585288 4.479869 3.027268 30 H 6.722139 6.598723 5.267694 6.165546 4.791420 16 17 18 19 20 16 C 0.000000 17 H 1.109564 0.000000 18 H 1.110576 1.769352 0.000000 19 C 5.051704 5.832939 5.515065 0.000000 20 H 5.772130 6.435158 6.259790 1.104442 0.000000 21 H 5.327688 6.096345 5.921452 1.103885 1.771892 22 C 5.634766 6.565900 5.828141 1.566054 2.202837 23 H 6.450156 7.409483 6.680263 2.191810 2.749997 24 H 6.248492 7.125665 6.355368 2.181787 2.328611 25 C 4.908522 5.944865 4.870041 2.627917 3.492153 26 H 4.687895 5.767503 4.729824 2.931061 3.962826 27 H 5.785851 6.837390 5.591652 3.556795 4.297111 28 C 3.857032 4.830927 3.643040 3.143499 3.888574 29 H 3.153145 4.194700 2.811829 3.809715 4.677500 30 H 4.555518 5.459207 4.123728 3.987965 4.572196 21 22 23 24 25 21 H 0.000000 22 C 2.215129 0.000000 23 H 2.367660 1.103075 0.000000 24 H 3.029737 1.105819 1.772556 0.000000 25 C 3.199138 1.551902 2.175930 2.173750 0.000000 26 H 3.143776 2.170808 2.449509 3.072470 1.105658 27 H 4.121975 2.174619 2.507325 2.450857 1.102721 28 C 3.918568 2.638597 3.566182 2.948412 1.569489 29 H 4.390148 3.464514 4.271168 3.961478 2.197940 30 H 4.861976 3.261972 4.167569 3.242071 2.215536 26 27 28 29 30 26 H 0.000000 27 H 1.774777 0.000000 28 C 2.179754 2.193180 0.000000 29 H 2.296928 2.787170 1.103147 0.000000 30 H 2.996930 2.345150 1.103079 1.768982 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): 1.7389184 0.6631135 0.5940993 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 416.4254694811 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000220 0.000067 -0.000266 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) = 0.893340417715E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=3.35D-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 -0.001013483 -0.002130037 -0.000266322 2 6 0.000900216 -0.001989684 0.001257072 3 6 -0.003450489 0.000989112 -0.000291252 4 1 0.000278831 -0.000437430 -0.000784821 5 6 0.007656997 0.001812627 0.000382191 6 1 0.001230082 0.000536490 -0.000415496 7 6 0.000575646 -0.000946014 -0.000486885 8 1 0.000111095 -0.000111746 0.000003419 9 1 0.000068334 -0.000087873 -0.000022492 10 6 0.000050010 0.000394436 -0.000495300 11 1 0.000043429 0.000065449 -0.000031727 12 1 0.000025550 0.000066092 -0.000032853 13 6 -0.001251380 0.000439701 -0.000499803 14 1 -0.000098483 0.000116412 -0.000118649 15 1 -0.000045400 -0.000035182 0.000017326 16 6 -0.003280801 0.000869222 0.000455576 17 1 -0.000317304 0.000076824 -0.000024985 18 1 -0.000197756 0.000060936 0.000097350 19 6 -0.000400964 0.000156519 0.000836644 20 1 0.000029070 0.000074849 0.000007733 21 1 -0.000159292 -0.000044016 0.000073939 22 6 -0.000387243 0.000580463 -0.000196164 23 1 -0.000104852 0.000073958 -0.000029034 24 1 0.000015492 0.000094036 -0.000049038 25 6 -0.000001852 -0.000151206 -0.000069575 26 1 -0.000014037 -0.000054612 -0.000014617 27 1 0.000022832 -0.000010482 0.000030366 28 6 -0.000010754 -0.000468811 0.000527884 29 1 -0.000145170 0.000160147 0.000273712 30 1 -0.000128327 -0.000100180 -0.000134199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007656997 RMS 0.001094956 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 = 0.000001218 at pt 19 Maximum DWI gradient std dev = 0.013724087 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.52617 # 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 -0.521526 0.443662 0.554913 2 6 0 0.867055 0.379473 0.816986 3 6 0 -1.119060 -0.737557 0.959874 4 1 0 -0.771637 -1.317464 1.813292 5 6 0 1.276360 -0.975268 0.870113 6 1 0 1.947453 -1.330596 1.639281 7 6 0 -1.249823 1.523649 -0.180566 8 1 0 -1.219472 2.460968 0.410102 9 1 0 -0.728113 1.745426 -1.133363 10 6 0 -2.709323 1.119939 -0.458092 11 1 0 -3.134881 1.760438 -1.250643 12 1 0 -3.322580 1.295044 0.446840 13 6 0 -2.802577 -0.359401 -0.862447 14 1 0 -3.837772 -0.613211 -1.151495 15 1 0 -2.175406 -0.538185 -1.757016 16 6 0 -2.338461 -1.268986 0.286407 17 1 0 -3.156301 -1.398812 1.024582 18 1 0 -2.120296 -2.286449 -0.102227 19 6 0 1.987313 1.330611 0.598889 20 1 0 2.539648 1.571319 1.524327 21 1 0 1.626606 2.288364 0.185648 22 6 0 2.935622 0.604560 -0.415707 23 1 0 3.398750 1.354376 -1.078876 24 1 0 3.757262 0.133588 0.155192 25 6 0 2.251747 -0.483463 -1.286779 26 1 0 1.559870 0.016664 -1.989187 27 1 0 3.020800 -0.987061 -1.895578 28 6 0 1.434743 -1.565845 -0.494424 29 1 0 0.487173 -1.769181 -1.020859 30 1 0 1.985179 -2.520639 -0.453780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414552 0.000000 3 C 1.384311 2.283161 0.000000 4 H 2.178907 2.560768 1.088722 0.000000 5 C 2.311948 1.416219 2.408858 2.280565 0.000000 6 H 3.227956 2.183521 3.196371 2.724684 1.080853 7 C 1.495901 2.604884 2.535894 3.503721 3.705417 8 H 2.139539 2.975193 3.246983 4.055373 4.271827 9 H 2.141855 2.866051 3.271037 4.250407 3.928613 10 C 2.503995 3.868410 2.826634 3.854186 4.694645 11 H 3.438540 4.711437 3.897423 4.944300 5.607204 12 H 2.929580 4.304454 3.041410 3.898680 5.146234 13 C 2.803037 4.102758 2.509599 3.493162 4.474235 14 H 3.876377 5.195742 3.444523 4.322859 5.511110 15 H 3.007384 4.089517 2.921833 3.914708 4.359763 16 C 2.511277 3.643386 1.490945 2.188302 3.673407 17 H 3.249205 4.403723 2.142848 2.513026 4.455528 18 H 3.231316 4.108084 2.128286 2.535158 3.768543 19 C 2.661369 1.485668 3.749291 4.012342 2.428188 20 H 3.403258 2.172188 4.362988 4.403769 2.917019 21 H 2.855477 2.149272 4.158642 4.626315 3.352977 22 C 3.594421 2.418505 4.487087 4.733538 2.627231 23 H 4.343643 3.309715 5.379897 5.735459 3.705447 24 H 4.308590 2.975186 5.018458 5.036445 2.809902 25 C 3.455782 2.662303 4.058860 4.409858 2.417733 26 H 3.314661 2.913113 4.054932 4.655606 3.039721 27 H 4.538717 3.723444 5.035305 5.314834 3.269902 28 C 2.994364 2.413779 3.053351 3.202399 1.495269 29 H 2.897793 2.852840 2.750915 3.133857 2.197474 30 H 4.010998 3.357930 3.848908 3.766600 2.154829 6 7 8 9 10 6 H 0.000000 7 C 4.656300 0.000000 8 H 5.090801 1.108322 0.000000 9 H 4.930326 1.108687 1.770796 0.000000 10 C 5.664773 1.539527 2.184440 2.184587 0.000000 11 H 6.613340 2.180499 2.630134 2.409670 1.104299 12 H 6.007425 2.177664 2.404952 3.071017 1.107090 13 C 5.455698 2.534144 3.475642 2.967675 1.536440 14 H 6.463118 3.493759 4.329510 3.903009 2.181287 15 H 5.400066 2.755550 3.821666 2.774613 2.172935 16 C 4.494788 3.033482 3.896152 3.700763 2.529581 17 H 5.141090 3.691587 4.361971 4.520957 2.956724 18 H 4.526929 3.909055 4.859212 4.388329 3.475209 19 C 2.857626 3.335246 3.405411 3.247508 4.818712 20 H 2.963954 4.155602 4.020443 4.215672 5.628982 21 H 3.913165 2.998790 2.860128 2.753047 4.536507 22 C 2.990699 4.291616 4.625259 3.903788 5.668582 23 H 4.087018 4.737599 4.976904 4.145707 6.144013 24 H 2.760754 5.207294 5.499960 4.937305 6.570063 25 C 3.061381 4.184877 4.857823 3.724385 5.279189 26 H 3.889872 3.665581 4.410890 2.992644 4.667706 27 H 3.710164 5.242438 5.931692 4.701255 6.272171 28 C 2.207013 4.104921 4.906960 4.006333 4.938425 29 H 3.066124 3.816540 4.780633 3.720489 4.345263 30 H 2.408013 5.186150 5.986025 5.101284 5.940722 11 12 13 14 15 11 H 0.000000 12 H 1.770105 0.000000 13 C 2.180560 2.172976 0.000000 14 H 2.477519 2.541955 1.104354 0.000000 15 H 2.541786 3.087672 1.107051 1.770804 0.000000 16 C 3.489158 2.751087 1.537080 2.178425 2.176290 17 H 3.893323 2.760126 2.183202 2.411821 3.072478 18 H 4.327302 3.817599 2.181045 2.617329 2.407861 19 C 5.462819 5.312189 5.285328 6.385445 5.135262 20 H 6.319534 5.966828 6.161473 7.252840 6.119555 21 H 5.001339 5.054636 5.265626 6.329811 5.120411 22 C 6.235718 6.354986 5.835729 6.921215 5.406254 23 H 6.548490 6.892576 6.437417 7.499595 5.925612 24 H 7.219740 7.180404 6.656585 7.742718 6.269320 25 C 5.835422 6.102593 5.073622 6.092403 4.452392 26 H 5.062300 5.604177 4.521273 5.498455 3.783391 27 H 6.771787 7.136764 5.947524 6.908939 5.217398 28 C 5.702411 5.630523 4.421067 5.398025 3.960227 29 H 5.062636 5.104688 3.582601 4.478670 3.024335 30 H 6.721430 6.598702 5.268829 6.166996 4.789469 16 17 18 19 20 16 C 0.000000 17 H 1.109332 0.000000 18 H 1.110794 1.769437 0.000000 19 C 5.056469 5.838470 5.517893 0.000000 20 H 5.778905 6.443234 6.264434 1.104287 0.000000 21 H 5.327912 6.097152 5.920393 1.103707 1.771965 22 C 5.640842 6.572629 5.832539 1.567114 2.203440 23 H 6.454582 7.414396 6.683511 2.192627 2.749870 24 H 6.256379 7.134525 6.361488 2.182304 2.328988 25 C 4.915483 5.952077 4.875313 2.629931 3.493899 26 H 4.693422 5.773096 4.733769 2.933821 3.965060 27 H 5.793291 6.844958 5.597802 3.558380 4.297972 28 C 3.864569 4.838694 3.648478 3.144857 3.890755 29 H 3.153308 4.194747 2.812533 3.805617 4.674352 30 H 4.561620 5.466156 4.127149 3.992524 4.578697 21 22 23 24 25 21 H 0.000000 22 C 2.215930 0.000000 23 H 2.368934 1.102953 0.000000 24 H 3.030459 1.105818 1.772506 0.000000 25 C 3.200291 1.552497 2.176349 2.174077 0.000000 26 H 3.145628 2.171210 2.449412 3.072550 1.105531 27 H 4.123553 2.174978 2.508421 2.450284 1.102584 28 C 3.918448 2.639980 3.567436 2.950283 1.570628 29 H 4.383792 3.463489 4.270510 3.961958 2.199433 30 H 4.864561 3.266751 4.171891 3.249008 2.216987 26 27 28 29 30 26 H 0.000000 27 H 1.774977 0.000000 28 C 2.180438 2.194038 0.000000 29 H 2.297298 2.792152 1.102891 0.000000 30 H 2.996043 2.345881 1.102843 1.769263 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): 1.7406347 0.6618795 0.5933264 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 416.3694129816 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000189 0.000098 -0.000266 Rot= 1.000000 -0.000036 -0.000040 -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) = 0.886722605695E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.69D-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 -0.001066198 -0.002507108 -0.000250105 2 6 0.001006469 -0.002289935 0.001507970 3 6 -0.003862623 0.000867592 -0.000451568 4 1 0.000278187 -0.000501246 -0.000842424 5 6 0.008918715 0.002082479 0.000428716 6 1 0.001438681 0.000634196 -0.000488217 7 6 0.000737709 -0.001172366 -0.000554368 8 1 0.000138016 -0.000130678 -0.000003204 9 1 0.000088189 -0.000117814 -0.000026827 10 6 0.000101745 0.000511500 -0.000616789 11 1 0.000062056 0.000084783 -0.000041229 12 1 0.000032784 0.000087267 -0.000043187 13 6 -0.001562008 0.000580931 -0.000605013 14 1 -0.000124511 0.000149323 -0.000142975 15 1 -0.000061019 -0.000043303 0.000020389 16 6 -0.004003042 0.001067072 0.000543596 17 1 -0.000381012 0.000126753 -0.000016514 18 1 -0.000284915 0.000065356 0.000119243 19 6 -0.000519498 0.000209875 0.000949669 20 1 0.000027996 0.000091796 0.000007376 21 1 -0.000195206 -0.000049863 0.000086595 22 6 -0.000503465 0.000780814 -0.000285254 23 1 -0.000137917 0.000096942 -0.000043935 24 1 0.000023177 0.000128872 -0.000067771 25 6 0.000013502 -0.000186468 -0.000076656 26 1 -0.000019113 -0.000072437 -0.000017993 27 1 0.000031119 -0.000009815 0.000037024 28 6 0.000133852 -0.000554233 0.000692585 29 1 -0.000165918 0.000190877 0.000340033 30 1 -0.000145751 -0.000121160 -0.000159167 ------------------------------------------------------------------- Cartesian Forces: Max 0.008918715 RMS 0.001277832 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 = 0.009890587 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.70154 # 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 -0.523567 0.438706 0.554524 2 6 0 0.868985 0.375129 0.819898 3 6 0 -1.126352 -0.735951 0.958711 4 1 0 -0.764748 -1.330222 1.796853 5 6 0 1.293299 -0.971247 0.870866 6 1 0 1.981337 -1.316819 1.629728 7 6 0 -1.248339 1.521332 -0.181616 8 1 0 -1.216219 2.458010 0.409969 9 1 0 -0.726015 1.742591 -1.134006 10 6 0 -2.709073 1.120970 -0.459306 11 1 0 -3.133313 1.762481 -1.251648 12 1 0 -3.321809 1.297169 0.445795 13 6 0 -2.805658 -0.358219 -0.863613 14 1 0 -3.840768 -0.609653 -1.154787 15 1 0 -2.176874 -0.539197 -1.756595 16 6 0 -2.346260 -1.266878 0.287452 17 1 0 -3.165083 -1.395443 1.024409 18 1 0 -2.127453 -2.285075 -0.099443 19 6 0 1.986263 1.331037 0.600678 20 1 0 2.540263 1.573463 1.524489 21 1 0 1.622035 2.287315 0.187578 22 6 0 2.934600 0.606161 -0.416320 23 1 0 3.395407 1.356754 -1.080026 24 1 0 3.757850 0.136748 0.153538 25 6 0 2.251804 -0.483818 -1.286918 26 1 0 1.559390 0.014896 -1.989604 27 1 0 3.021566 -0.987250 -1.894716 28 6 0 1.435140 -1.566912 -0.493062 29 1 0 0.483231 -1.764921 -1.013228 30 1 0 1.982099 -2.523599 -0.457372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419037 0.000000 3 C 1.380774 2.288042 0.000000 4 H 2.175007 2.555728 1.089218 0.000000 5 C 2.321431 1.412575 2.432651 2.285142 0.000000 6 H 3.242294 2.180788 3.231934 2.751198 1.081058 7 C 1.496421 2.607657 2.531908 3.504221 3.712222 8 H 2.139685 2.975653 3.242003 4.059307 4.274331 9 H 2.142950 2.869097 3.268472 4.246600 3.932182 10 C 2.503951 3.872356 2.822045 3.857330 4.708048 11 H 3.438809 4.715340 3.893038 4.946541 5.619006 12 H 2.928983 4.307303 3.035901 3.907314 5.160002 13 C 2.802524 4.107920 2.506714 3.491158 4.492846 14 H 3.876161 5.201053 3.442512 4.323575 5.531064 15 H 3.005161 4.092868 2.918082 3.904717 4.374052 16 C 2.510489 3.649313 1.490184 2.187118 3.697859 17 H 3.250000 4.410267 2.143752 2.522406 4.481148 18 H 3.227863 4.111023 2.126423 2.522825 3.790671 19 C 2.664138 1.486650 3.753532 4.010137 2.419444 20 H 3.408161 2.173850 4.370076 4.407796 2.908211 21 H 2.855803 2.150202 4.157934 4.623102 3.345620 22 C 3.595761 2.418342 4.492584 4.725769 2.615135 23 H 4.344298 3.310001 5.383509 5.727404 3.693836 24 H 4.310742 2.974290 5.026463 5.030544 2.795750 25 C 3.456102 2.662452 4.064278 4.396092 2.410882 26 H 3.315254 2.915429 4.058269 4.642006 3.037363 27 H 4.538732 3.722743 5.040875 5.299196 3.261228 28 C 2.992736 2.411622 3.059310 3.184217 1.495071 29 H 2.885734 2.844112 2.745557 3.105313 2.199077 30 H 4.009682 3.357539 3.855314 3.748446 2.156029 6 7 8 9 10 6 H 0.000000 7 C 4.665498 0.000000 8 H 5.095243 1.108319 0.000000 9 H 4.932339 1.108523 1.770871 0.000000 10 C 5.683909 1.539852 2.184475 2.184984 0.000000 11 H 6.629031 2.180882 2.630586 2.410253 1.104229 12 H 6.029758 2.177882 2.404651 3.071208 1.107113 13 C 5.481877 2.534378 3.475554 2.968405 1.536487 14 H 6.492343 3.494116 4.329813 3.903226 2.181624 15 H 5.418727 2.754726 3.821009 2.774738 2.173097 16 C 4.531257 3.033079 3.894457 3.701707 2.528062 17 H 5.182492 3.692693 4.361732 4.522728 2.956635 18 H 4.561765 3.907470 4.856614 4.388216 3.474036 19 C 2.840794 3.333294 3.400343 3.245760 4.818078 20 H 2.945709 4.155361 4.016931 4.214828 5.629896 21 H 3.898547 2.993674 2.852066 2.748936 4.531812 22 C 2.965278 4.288311 4.619676 3.899571 5.667268 23 H 4.060831 4.732717 4.969904 4.139795 6.140486 24 H 2.729101 5.204933 5.495032 4.933715 6.570035 25 C 3.045302 4.182502 4.853964 3.721248 5.279260 26 H 3.879570 3.663538 4.408034 2.989992 4.667439 27 H 3.689498 5.240208 5.927918 4.698412 6.272576 28 C 2.206154 4.103085 4.903587 4.004274 4.939671 29 H 3.070884 3.806491 4.769358 3.712076 4.338895 30 H 2.410872 5.183941 5.983139 5.098245 5.940538 11 12 13 14 15 11 H 0.000000 12 H 1.770130 0.000000 13 C 2.180665 2.172849 0.000000 14 H 2.477276 2.543060 1.104290 0.000000 15 H 2.543122 3.087659 1.107041 1.770785 0.000000 16 C 3.487878 2.747927 1.536768 2.178429 2.176313 17 H 3.892805 2.758535 2.183952 2.413071 3.073060 18 H 4.326897 3.815264 2.180984 2.618443 2.407631 19 C 5.461439 5.310439 5.287744 6.387662 5.136753 20 H 6.319187 5.966893 6.165493 7.256864 6.122110 21 H 4.996014 5.048629 5.263869 6.327447 5.118661 22 C 6.233331 6.353219 5.837865 6.923089 5.406973 23 H 6.543565 6.888590 6.437482 7.498972 5.924753 24 H 7.218426 7.180081 6.660272 7.746472 6.271082 25 C 5.834945 6.102407 5.076700 6.095304 4.453859 26 H 5.061629 5.603704 4.523352 5.499881 3.784308 27 H 6.771786 7.136874 5.951083 6.912431 5.219541 28 C 5.703601 5.631427 4.425224 5.402724 3.962242 29 H 5.057549 5.097399 3.580222 4.477908 3.021781 30 H 6.720774 6.598896 5.270344 6.168903 4.787786 16 17 18 19 20 16 C 0.000000 17 H 1.109102 0.000000 18 H 1.110986 1.769510 0.000000 19 C 5.061426 5.843767 5.521693 0.000000 20 H 5.785837 6.451004 6.270011 1.104135 0.000000 21 H 5.328192 6.097499 5.920117 1.103531 1.772021 22 C 5.647216 6.579381 5.838153 1.568144 2.204068 23 H 6.459116 7.419115 6.687783 2.193425 2.749860 24 H 6.264843 7.143740 6.369145 2.182837 2.329414 25 C 4.922806 5.959527 4.881856 2.631963 3.495658 26 H 4.699152 5.778752 4.738712 2.936666 3.967378 27 H 5.801172 6.852922 5.605332 3.559958 4.298822 28 C 3.872752 4.847078 3.655511 3.146127 3.892784 29 H 3.153702 4.195078 2.814469 3.801152 4.670781 30 H 4.568239 5.473746 4.132000 3.997213 4.585329 21 22 23 24 25 21 H 0.000000 22 C 2.216709 0.000000 23 H 2.370150 1.102832 0.000000 24 H 3.031138 1.105814 1.772416 0.000000 25 C 3.201550 1.553127 2.176772 2.174440 0.000000 26 H 3.147687 2.171640 2.449260 3.072642 1.105405 27 H 4.125216 2.175357 2.509548 2.449660 1.102450 28 C 3.918324 2.641310 3.568613 2.952208 1.571700 29 H 4.377148 3.462303 4.269671 3.962425 2.200905 30 H 4.867289 3.271749 4.176396 3.256371 2.218467 26 27 28 29 30 26 H 0.000000 27 H 1.775178 0.000000 28 C 2.181099 2.194855 0.000000 29 H 2.297646 2.797308 1.102683 0.000000 30 H 2.995059 2.346661 1.102583 1.769512 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): 1.7422765 0.6606236 0.5925283 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 416.3081741638 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000156 0.000129 -0.000264 Rot= 1.000000 -0.000027 -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) = 0.879299512632E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.001022214 -0.002763818 -0.000201001 2 6 0.001049820 -0.002455513 0.001685672 3 6 -0.004004653 0.000593073 -0.000606363 4 1 0.000243506 -0.000527490 -0.000848433 5 6 0.009642890 0.002215680 0.000451732 6 1 0.001551795 0.000696733 -0.000536090 7 6 0.000889443 -0.001365765 -0.000581545 8 1 0.000161315 -0.000143926 -0.000011085 9 1 0.000106818 -0.000146880 -0.000029118 10 6 0.000171122 0.000621003 -0.000717377 11 1 0.000082784 0.000102281 -0.000050575 12 1 0.000039413 0.000108350 -0.000053378 13 6 -0.001818424 0.000716074 -0.000677810 14 1 -0.000146911 0.000178854 -0.000158744 15 1 -0.000077243 -0.000049764 0.000022304 16 6 -0.004551067 0.001228158 0.000608701 17 1 -0.000425358 0.000184274 -0.000002222 18 1 -0.000375405 0.000064811 0.000137565 19 6 -0.000632245 0.000262977 0.000992399 20 1 0.000022790 0.000104791 0.000005379 21 1 -0.000223358 -0.000052180 0.000094263 22 6 -0.000612183 0.000983249 -0.000386336 23 1 -0.000169965 0.000119184 -0.000060833 24 1 0.000031657 0.000164993 -0.000087344 25 6 0.000038402 -0.000209942 -0.000078141 26 1 -0.000023843 -0.000089255 -0.000020909 27 1 0.000039753 -0.000007135 0.000042149 28 6 0.000333142 -0.000607779 0.000847736 29 1 -0.000171595 0.000209089 0.000392405 30 1 -0.000150186 -0.000134124 -0.000173001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009642890 RMS 0.001389761 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 = 0.007828554 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.87692 # 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 -0.525350 0.433686 0.554255 2 6 0 0.870837 0.370841 0.822896 3 6 0 -1.133280 -0.735029 0.957390 4 1 0 -0.759332 -1.342295 1.781245 5 6 0 1.310121 -0.967328 0.871603 6 1 0 2.014806 -1.302855 1.619950 7 6 0 -1.246684 1.518836 -0.182623 8 1 0 -1.212700 2.454988 0.409681 9 1 0 -0.723661 1.739331 -1.134638 10 6 0 -2.708705 1.122125 -0.460606 11 1 0 -3.131393 1.764747 -1.252787 12 1 0 -3.320951 1.299604 0.444606 13 6 0 -2.808960 -0.356877 -0.864812 14 1 0 -3.844020 -0.605728 -1.158133 15 1 0 -2.178594 -0.540269 -1.756172 16 6 0 -2.354426 -1.264640 0.288534 17 1 0 -3.174104 -1.391040 1.024584 18 1 0 -2.136047 -2.283822 -0.096466 19 6 0 1.985083 1.331529 0.602388 20 1 0 2.540703 1.575716 1.524584 21 1 0 1.617211 2.286310 0.189513 22 6 0 2.933456 0.608020 -0.417081 23 1 0 3.391611 1.359452 -1.081478 24 1 0 3.758588 0.140474 0.151576 25 6 0 2.251909 -0.484182 -1.287048 26 1 0 1.558844 0.012899 -1.990057 27 1 0 3.022469 -0.987357 -1.893813 28 6 0 1.435895 -1.567987 -0.491520 29 1 0 0.479513 -1.760659 -1.005098 30 1 0 1.979238 -2.526588 -0.460938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423185 0.000000 3 C 1.377676 2.292929 0.000000 4 H 2.171258 2.551611 1.089654 0.000000 5 C 2.330774 1.409270 2.455918 2.291437 0.000000 6 H 3.256328 2.178352 3.266781 2.779103 1.081287 7 C 1.496951 2.610145 2.528319 3.504335 3.718825 8 H 2.139863 2.975826 3.237669 4.062769 4.276710 9 H 2.143921 2.871781 3.266011 4.242649 3.935388 10 C 2.504182 3.876199 2.818101 3.859963 4.721393 11 H 3.439271 4.719033 3.889244 4.948306 5.630659 12 H 2.928689 4.310079 3.031267 3.915115 5.173793 13 C 2.802430 4.113251 2.504260 3.489074 4.511609 14 H 3.876367 5.206538 3.440969 4.324093 5.551194 15 H 3.003310 4.096430 2.914452 3.894980 4.388475 16 C 2.510066 3.655497 1.489648 2.185987 3.722535 17 H 3.250651 4.416611 2.144721 2.531015 4.506796 18 H 3.225311 4.115072 2.124833 2.511496 3.813973 19 C 2.666593 1.487646 3.757776 4.008848 2.410974 20 H 3.412691 2.175441 4.377146 4.412584 2.899619 21 H 2.855840 2.151108 4.157321 4.620426 3.338519 22 C 3.596835 2.418304 4.497921 4.719433 2.603391 23 H 4.344566 3.310332 5.386880 5.720573 3.682531 24 H 4.312801 2.973693 5.034503 5.026533 2.782203 25 C 3.456305 2.662760 4.069389 4.383874 2.404198 26 H 3.315788 2.917907 4.061326 4.629602 3.035096 27 H 4.538658 3.722194 5.046115 5.285267 3.252701 28 C 2.991123 2.409571 3.064934 3.167873 1.494896 29 H 2.873409 2.835135 2.739412 3.077901 2.200293 30 H 4.008342 3.357362 3.861232 3.732252 2.157470 6 7 8 9 10 6 H 0.000000 7 C 4.674240 0.000000 8 H 5.099306 1.108314 0.000000 9 H 4.933746 1.108379 1.770944 0.000000 10 C 5.702700 1.540181 2.184480 2.185329 0.000000 11 H 6.644257 2.181250 2.630896 2.410764 1.104164 12 H 6.051819 2.178086 2.404341 3.071366 1.107138 13 C 5.507960 2.534637 3.475480 2.969069 1.536516 14 H 6.521470 3.494502 4.330112 3.903396 2.181962 15 H 5.437309 2.753983 3.820397 2.774835 2.173260 16 C 4.567747 3.032625 3.892794 3.702520 2.526533 17 H 5.223698 3.693193 4.360865 4.523951 2.956075 18 H 4.597603 3.906226 4.854388 4.388440 3.472897 19 C 2.824234 3.331013 3.394866 3.243586 4.817203 20 H 2.927769 4.154768 4.012999 4.213586 5.630542 21 H 3.884112 2.988209 2.843470 2.744493 4.526756 22 C 2.940213 4.284638 4.613614 3.894773 5.665701 23 H 4.034995 4.727275 4.962201 4.133110 6.136421 24 H 2.698166 5.202338 5.489745 4.929629 6.569953 25 C 3.029370 4.179951 4.849858 3.717695 5.279291 26 H 3.869271 3.661373 4.404996 2.986995 4.667073 27 H 3.668985 5.237828 5.923890 4.695174 6.272985 28 C 2.205388 4.101234 4.900157 4.001954 4.941190 29 H 3.075319 3.796223 4.757821 3.703288 4.332626 30 H 2.414308 5.181650 5.980180 5.094861 5.940532 11 12 13 14 15 11 H 0.000000 12 H 1.770150 0.000000 13 C 2.180775 2.172703 0.000000 14 H 2.477085 2.544143 1.104226 0.000000 15 H 2.544469 3.087642 1.107030 1.770757 0.000000 16 C 3.486622 2.744790 1.536502 2.178509 2.176339 17 H 3.891944 2.756356 2.184637 2.414489 3.073671 18 H 4.326512 3.812833 2.180891 2.619220 2.407574 19 C 5.459641 5.308475 5.290202 6.389902 5.138350 20 H 6.318402 5.966705 6.169524 7.260879 6.124746 21 H 4.990140 5.042231 5.262036 6.324957 5.116969 22 C 6.230475 6.351251 5.840104 6.925065 5.407844 23 H 6.537828 6.884112 6.437376 7.498145 5.923794 24 H 7.216809 7.179785 6.664314 7.750601 6.273200 25 C 5.834278 6.102236 5.080047 6.098504 4.455623 26 H 5.060718 5.603177 4.525552 5.501431 3.785385 27 H 6.771633 7.137041 5.954990 6.916324 5.222057 28 C 5.704977 5.632671 4.430002 5.408125 3.964855 29 H 5.052572 5.090224 3.578315 4.477748 3.019768 30 H 6.720204 6.599376 5.272343 6.171396 4.786509 16 17 18 19 20 16 C 0.000000 17 H 1.108882 0.000000 18 H 1.111147 1.769569 0.000000 19 C 5.066551 5.848748 5.526561 0.000000 20 H 5.792903 6.458380 6.276610 1.103987 0.000000 21 H 5.328503 6.097290 5.920712 1.103359 1.772060 22 C 5.653887 6.586116 5.845118 1.569138 2.204712 23 H 6.463724 7.423565 6.693183 2.194198 2.749978 24 H 6.273918 7.153314 6.378516 2.183383 2.329875 25 C 4.930506 5.967215 4.889821 2.634003 3.497408 26 H 4.705079 5.784454 4.744770 2.939597 3.969779 27 H 5.809520 6.861306 5.614407 3.561519 4.299637 28 C 3.881628 4.856127 3.664322 3.147290 3.894631 29 H 3.154478 4.195849 2.817884 3.796364 4.666819 30 H 4.575464 5.482079 4.138520 4.001970 4.591998 21 22 23 24 25 21 H 0.000000 22 C 2.217457 0.000000 23 H 2.371283 1.102715 0.000000 24 H 3.031756 1.105809 1.772287 0.000000 25 C 3.202920 1.553787 2.177193 2.174837 0.000000 26 H 3.149972 2.172090 2.449031 3.072741 1.105283 27 H 4.126971 2.175749 2.510710 2.448977 1.102321 28 C 3.918199 2.642581 3.569702 2.954203 1.572697 29 H 4.370287 3.460958 4.268634 3.962894 2.202334 30 H 4.870127 3.276922 4.181049 3.264120 2.219961 26 27 28 29 30 26 H 0.000000 27 H 1.775379 0.000000 28 C 2.181726 2.195626 0.000000 29 H 2.297957 2.802576 1.102520 0.000000 30 H 2.993982 2.347486 1.102304 1.769727 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): 1.7438387 0.6593502 0.5917086 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 416.2420031158 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000121 0.000161 -0.000258 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) = 0.871426659167E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=8.71D-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 -0.000914382 -0.002935068 -0.000130635 2 6 0.001048709 -0.002517520 0.001798813 3 6 -0.003951527 0.000229217 -0.000753458 4 1 0.000190792 -0.000529906 -0.000817734 5 6 0.009918977 0.002237876 0.000462416 6 1 0.001583534 0.000726263 -0.000558599 7 6 0.001032202 -0.001531479 -0.000576973 8 1 0.000181968 -0.000153164 -0.000018975 9 1 0.000124169 -0.000174290 -0.000029618 10 6 0.000256506 0.000722739 -0.000796937 11 1 0.000105105 0.000117584 -0.000059616 12 1 0.000045623 0.000129180 -0.000063242 13 6 -0.002020303 0.000843056 -0.000718885 14 1 -0.000165624 0.000204815 -0.000166222 15 1 -0.000093713 -0.000054636 0.000023195 16 6 -0.004938501 0.001359797 0.000656254 17 1 -0.000452332 0.000246032 0.000016408 18 1 -0.000464363 0.000061025 0.000153342 19 6 -0.000739739 0.000315081 0.000977670 20 1 0.000014897 0.000114476 0.000001686 21 1 -0.000245069 -0.000051750 0.000097680 22 6 -0.000713620 0.001185655 -0.000498486 23 1 -0.000200959 0.000140762 -0.000079234 24 1 0.000040312 0.000201735 -0.000107330 25 6 0.000072689 -0.000219909 -0.000074913 26 1 -0.000027991 -0.000104821 -0.000023395 27 1 0.000048626 -0.000002719 0.000045959 28 6 0.000568919 -0.000634755 0.000987271 29 1 -0.000163281 0.000214071 0.000429089 30 1 -0.000141622 -0.000139347 -0.000175533 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918977 RMS 0.001445722 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 = 0.006589920 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 1.05229 # 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 -0.526871 0.428554 0.554115 2 6 0 0.872615 0.366611 0.825973 3 6 0 -1.139838 -0.734808 0.955887 4 1 0 -0.755309 -1.353805 1.766525 5 6 0 1.326730 -0.963541 0.872339 6 1 0 2.047533 -1.288863 1.610116 7 6 0 -1.244830 1.516134 -0.183579 8 1 0 -1.208861 2.451873 0.409247 9 1 0 -0.721016 1.735610 -1.135249 10 6 0 -2.708189 1.123420 -0.461996 11 1 0 -3.129059 1.767252 -1.254081 12 1 0 -3.319990 1.302400 0.443252 13 6 0 -2.812487 -0.355358 -0.866030 14 1 0 -3.847546 -0.601403 -1.161481 15 1 0 -2.180603 -0.541402 -1.755751 16 6 0 -2.362951 -1.262249 0.289663 17 1 0 -3.183334 -1.385482 1.025162 18 1 0 -2.146184 -2.282699 -0.093258 19 6 0 1.983752 1.332098 0.603996 20 1 0 2.540956 1.578089 1.524588 21 1 0 1.612103 2.285358 0.191440 22 6 0 2.932170 0.610179 -0.418023 23 1 0 3.387291 1.362525 -1.083284 24 1 0 3.759491 0.144854 0.149259 25 6 0 2.252075 -0.484544 -1.287167 26 1 0 1.558231 0.010651 -1.990551 27 1 0 3.023533 -0.987358 -1.892864 28 6 0 1.437054 -1.569066 -0.489788 29 1 0 0.476147 -1.756513 -0.996552 30 1 0 1.976734 -2.529550 -0.464377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426992 0.000000 3 C 1.374976 2.297818 0.000000 4 H 2.167700 2.548452 1.090025 0.000000 5 C 2.339878 1.406298 2.478559 2.299296 0.000000 6 H 3.269895 2.176213 3.300655 2.807954 1.081530 7 C 1.497494 2.612312 2.525103 3.504153 3.725140 8 H 2.140074 2.975655 3.233962 4.065845 4.278869 9 H 2.144771 2.874059 3.263623 4.238627 3.938158 10 C 2.504689 3.879920 2.814805 3.862213 4.734598 11 H 3.439923 4.722480 3.886034 4.949722 5.642069 12 H 2.928722 4.312785 3.027553 3.922253 5.187544 13 C 2.802743 4.118749 2.502223 3.487008 4.530444 14 H 3.876979 5.212192 3.439873 4.324496 5.571418 15 H 3.001853 4.100235 2.910941 3.885600 4.403004 16 C 2.509968 3.661926 1.489313 2.184952 3.747330 17 H 3.251062 4.422695 2.145705 2.538883 4.532335 18 H 3.223687 4.120313 2.123536 2.501234 3.838448 19 C 2.668728 1.488645 3.762013 4.008491 2.402840 20 H 3.416842 2.176948 4.384194 4.418133 2.891307 21 H 2.855602 2.151991 4.156797 4.618338 3.331727 22 C 3.597638 2.418391 4.503095 4.714550 2.592115 23 H 4.344427 3.310695 5.389984 5.714980 3.671642 24 H 4.314776 2.973410 5.042606 5.024435 2.769424 25 C 3.456387 2.663220 4.074187 4.373215 2.397742 26 H 3.316266 2.920546 4.064085 4.618423 3.032949 27 H 4.538490 3.721796 5.051023 5.273051 3.244389 28 C 2.989518 2.407626 3.070234 3.153370 1.494731 29 H 2.860967 2.826029 2.732638 3.051762 2.201148 30 H 4.006962 3.357355 3.866687 3.717978 2.159097 6 7 8 9 10 6 H 0.000000 7 C 4.682414 0.000000 8 H 5.102871 1.108306 0.000000 9 H 4.934504 1.108255 1.771015 0.000000 10 C 5.720983 1.540506 2.184453 2.185613 0.000000 11 H 6.658871 2.181594 2.631069 2.411181 1.104106 12 H 6.073427 2.178277 2.404019 3.071483 1.107163 13 C 5.533762 2.534911 3.475412 2.969660 1.536524 14 H 6.550291 3.494909 4.330397 3.903526 2.182299 15 H 5.455721 2.753334 3.819841 2.774923 2.173425 16 C 4.603985 3.032090 3.891134 3.703173 2.524995 17 H 5.264359 3.692997 4.359264 4.524556 2.954995 18 H 4.634270 3.905347 4.852551 4.389039 3.471810 19 C 2.808163 3.328346 3.388894 3.240921 4.816035 20 H 2.910360 4.153775 4.008567 4.211889 5.630875 21 H 3.870051 2.982350 2.834256 2.739666 4.521283 22 C 2.915868 4.280543 4.606989 3.889316 5.663832 23 H 4.009889 4.721188 4.953680 4.125540 6.131724 24 H 2.668416 5.199463 5.484018 4.924978 6.569787 25 C 3.013804 4.177196 4.845456 3.713682 5.279268 26 H 3.859140 3.659068 4.401749 2.983621 4.666591 27 H 3.648884 5.235271 5.919560 4.691502 6.273389 28 C 2.204721 4.099357 4.896639 3.999346 4.943004 29 H 3.079395 3.785882 4.746160 3.694233 4.326633 30 H 2.418230 5.179274 5.977107 5.091121 5.940766 11 12 13 14 15 11 H 0.000000 12 H 1.770165 0.000000 13 C 2.180889 2.172543 0.000000 14 H 2.476959 2.545182 1.104164 0.000000 15 H 2.545805 3.087624 1.107019 1.770722 0.000000 16 C 3.485390 2.741704 1.536281 2.178660 2.176371 17 H 3.890710 2.753544 2.185243 2.416064 3.074315 18 H 4.326160 3.810328 2.180775 2.619636 2.407734 19 C 5.457348 5.306261 5.292673 6.392134 5.140064 20 H 6.317108 5.966237 6.173542 7.264854 6.127477 21 H 4.983631 5.035391 5.260097 6.322306 5.115344 22 C 6.227062 6.349053 5.842435 6.927136 5.408891 23 H 6.531141 6.879066 6.437047 7.497066 5.922718 24 H 7.214822 7.179512 6.668726 7.755124 6.275725 25 C 5.833377 6.102085 5.083683 6.102035 4.457739 26 H 5.059518 5.602594 4.527878 5.503126 3.786657 27 H 6.771286 7.137277 5.959274 6.920666 5.225009 28 C 5.706535 5.634301 4.435453 5.414290 3.968148 29 H 5.047846 5.083369 3.577063 4.478370 3.018476 30 H 6.719766 6.600221 5.274948 6.174621 4.785795 16 17 18 19 20 16 C 0.000000 17 H 1.108680 0.000000 18 H 1.111276 1.769616 0.000000 19 C 5.071811 5.853324 5.532566 0.000000 20 H 5.800074 6.465266 6.284297 1.103846 0.000000 21 H 5.328811 6.096423 5.922239 1.103191 1.772084 22 C 5.660840 6.592786 5.853536 1.570091 2.205365 23 H 6.468362 7.427664 6.699788 2.194940 2.750227 24 H 6.283625 7.163236 6.389743 2.183937 2.330347 25 C 4.938592 5.975134 4.899333 2.636036 3.499124 26 H 4.711191 5.790177 4.752038 2.942612 3.972256 27 H 5.818351 6.870122 5.625164 3.563051 4.300393 28 C 3.891236 4.865877 3.675065 3.148332 3.896266 29 H 3.155808 4.197236 2.823018 3.791325 4.662526 30 H 4.583394 5.491258 4.146941 4.006718 4.598589 21 22 23 24 25 21 H 0.000000 22 C 2.218163 0.000000 23 H 2.372306 1.102603 0.000000 24 H 3.032295 1.105801 1.772122 0.000000 25 C 3.204404 1.554464 2.177601 2.175262 0.000000 26 H 3.152504 2.172554 2.448706 3.072840 1.105164 27 H 4.128818 2.176150 2.511910 2.448225 1.102197 28 C 3.918074 2.643791 3.570699 2.956284 1.573614 29 H 4.363307 3.459476 4.267397 3.963386 2.203698 30 H 4.873027 3.282209 4.185805 3.272186 2.221451 26 27 28 29 30 26 H 0.000000 27 H 1.775578 0.000000 28 C 2.182311 2.196344 0.000000 29 H 2.298218 2.807873 1.102401 0.000000 30 H 2.992820 2.348344 1.102012 1.769904 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): 1.7453156 0.6580655 0.5908722 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 416.1713648179 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000086 0.000193 -0.000250 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) = 0.863378138446E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=2.39D-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 -0.000771591 -0.003047344 -0.000051385 2 6 0.001019345 -0.002505551 0.001856409 3 6 -0.003767932 -0.000172057 -0.000889611 4 1 0.000132406 -0.000519181 -0.000764788 5 6 0.009837104 0.002173344 0.000470116 6 1 0.001550495 0.000726522 -0.000556722 7 6 0.001166473 -0.001672532 -0.000549149 8 1 0.000200660 -0.000159696 -0.000025950 9 1 0.000140297 -0.000199296 -0.000028629 10 6 0.000355282 0.000816501 -0.000856298 11 1 0.000128368 0.000130517 -0.000068254 12 1 0.000051584 0.000149530 -0.000072561 13 6 -0.002169395 0.000960018 -0.000729977 14 1 -0.000180689 0.000227162 -0.000166094 15 1 -0.000109973 -0.000058065 0.000023297 16 6 -0.005183942 0.001467861 0.000692007 17 1 -0.000464269 0.000308452 0.000037616 18 1 -0.000547303 0.000055776 0.000167301 19 6 -0.000842239 0.000365172 0.000918943 20 1 0.000005517 0.000121458 -0.000003579 21 1 -0.000261681 -0.000049322 0.000097734 22 6 -0.000808446 0.001385351 -0.000619371 23 1 -0.000230807 0.000161604 -0.000098425 24 1 0.000048486 0.000238319 -0.000127214 25 6 0.000114898 -0.000215631 -0.000067937 26 1 -0.000031443 -0.000118901 -0.000025567 27 1 0.000057571 0.000003195 0.000048708 28 6 0.000824988 -0.000641757 0.001107125 29 1 -0.000143001 0.000206135 0.000449738 30 1 -0.000120763 -0.000137583 -0.000167486 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837104 RMS 0.001459625 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 = 0.005816787 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 1.22765 # 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 -0.528131 0.423266 0.554105 2 6 0 0.874327 0.362436 0.829118 3 6 0 -1.146022 -0.735295 0.954186 4 1 0 -0.752558 -1.364891 1.752692 5 6 0 1.343013 -0.959918 0.873096 6 1 0 2.079178 -1.275028 1.600424 7 6 0 -1.242749 1.513205 -0.184475 8 1 0 -1.204650 2.448634 0.408686 9 1 0 -0.718046 1.731401 -1.135830 10 6 0 -2.707496 1.124872 -0.463476 11 1 0 -3.126249 1.770004 -1.255552 12 1 0 -3.318911 1.305609 0.441717 13 6 0 -2.816237 -0.353646 -0.867248 14 1 0 -3.851356 -0.596652 -1.164771 15 1 0 -2.182938 -0.542595 -1.755334 16 6 0 -2.371818 -1.259686 0.290851 17 1 0 -3.192727 -1.378676 1.026193 18 1 0 -2.157927 -2.281701 -0.089782 19 6 0 1.982248 1.332751 0.605483 20 1 0 2.541011 1.580588 1.524473 21 1 0 1.606679 2.284470 0.193349 22 6 0 2.930724 0.612678 -0.419176 23 1 0 3.382375 1.366027 -1.085491 24 1 0 3.760563 0.149970 0.146546 25 6 0 2.252318 -0.484889 -1.287273 26 1 0 1.557549 0.008132 -1.991094 27 1 0 3.024783 -0.987230 -1.891868 28 6 0 1.438660 -1.570149 -0.487862 29 1 0 0.473268 -1.752627 -0.987698 30 1 0 1.974749 -2.532422 -0.467575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430462 0.000000 3 C 1.372632 2.302708 0.000000 4 H 2.164367 2.546252 1.090329 0.000000 5 C 2.348645 1.403645 2.500465 2.308487 0.000000 6 H 3.282841 2.174366 3.333294 2.837250 1.081777 7 C 1.498047 2.614125 2.522233 3.503761 3.731080 8 H 2.140313 2.975085 3.230853 4.068626 4.280711 9 H 2.145499 2.875889 3.261276 4.234593 3.940424 10 C 2.505464 3.883498 2.812150 3.864208 4.747567 11 H 3.440753 4.725643 3.883396 4.950910 5.653133 12 H 2.929097 4.315425 3.024790 3.928917 5.201176 13 C 2.803438 4.124402 2.500579 3.485036 4.549255 14 H 3.877962 5.218000 3.439191 4.324851 5.591631 15 H 3.000797 4.104307 2.907547 3.876649 4.417593 16 C 2.510142 3.668578 1.489152 2.184045 3.772113 17 H 3.251144 4.428457 2.146654 2.546059 4.557602 18 H 3.222991 4.126790 2.122544 2.492050 3.864042 19 C 2.670544 1.489635 3.766229 4.009055 2.395113 20 H 3.420620 2.178360 4.391213 4.424424 2.883342 21 H 2.855108 2.152849 4.156347 4.616859 3.325301 22 C 3.598170 2.418601 4.508105 4.711088 2.581443 23 H 4.343861 3.311077 5.392793 5.710593 3.661295 24 H 4.316676 2.973451 5.050798 5.024219 2.757585 25 C 3.456344 2.663818 4.078671 4.364066 2.391585 26 H 3.316690 2.923341 4.066529 4.608440 3.030961 27 H 4.538224 3.721535 5.055602 5.262485 3.236374 28 C 2.987920 2.405783 3.075234 3.140645 1.494569 29 H 2.848590 2.816941 2.725432 3.026999 2.201680 30 H 4.005537 3.357460 3.871728 3.705525 2.160846 6 7 8 9 10 6 H 0.000000 7 C 4.689916 0.000000 8 H 5.105823 1.108296 0.000000 9 H 4.934589 1.108151 1.771083 0.000000 10 C 5.738593 1.540820 2.184390 2.185829 0.000000 11 H 6.672727 2.181908 2.631116 2.411486 1.104054 12 H 6.094395 2.178453 2.403684 3.071555 1.107189 13 C 5.559086 2.535187 3.475341 2.970178 1.536513 14 H 6.578581 3.495327 4.330657 3.903626 2.182630 15 H 5.473865 2.752793 3.819357 2.775023 2.173593 16 C 4.639675 3.031444 3.889448 3.703644 2.523451 17 H 5.304099 3.692033 4.356842 4.524485 2.953356 18 H 4.671535 3.904847 4.851111 4.390041 3.470794 19 C 2.792815 3.325237 3.382342 3.237697 4.814518 20 H 2.893718 4.152335 4.003556 4.209681 5.630847 21 H 3.856572 2.976045 2.824339 2.734401 4.515329 22 C 2.892638 4.275969 4.599718 3.883124 5.661610 23 H 3.985930 4.714368 4.944229 4.116976 6.126303 24 H 2.640349 5.196260 5.477765 4.919690 6.569501 25 C 2.998848 4.174211 4.840708 3.709169 5.279178 26 H 3.849364 3.656609 4.398265 2.979843 4.665976 27 H 3.629477 5.232513 5.914880 4.687357 6.273779 28 C 2.204155 4.097446 4.893005 3.996432 4.945132 29 H 3.083087 3.775651 4.734542 3.685054 4.321119 30 H 2.422512 5.176826 5.973887 5.087032 5.941315 11 12 13 14 15 11 H 0.000000 12 H 1.770171 0.000000 13 C 2.181004 2.172371 0.000000 14 H 2.476910 2.546153 1.104103 0.000000 15 H 2.547103 3.087608 1.107008 1.770680 0.000000 16 C 3.484186 2.738701 1.536102 2.178872 2.176411 17 H 3.889083 2.750076 2.185761 2.417784 3.074996 18 H 4.325851 3.807777 2.180647 2.619675 2.408148 19 C 5.454482 5.303757 5.295122 6.394320 5.141901 20 H 6.315240 5.965455 6.177515 7.268753 6.130313 21 H 4.976404 5.028051 5.258014 6.319455 5.113791 22 C 6.223009 6.346591 5.844836 6.929286 5.410130 23 H 6.523366 6.873372 6.436435 7.495683 5.921506 24 H 7.212390 7.179246 6.673508 7.760046 6.278694 25 C 5.832197 6.101956 5.087621 6.105926 4.460258 26 H 5.057982 5.601953 4.530332 5.504982 3.788155 27 H 6.770704 7.137589 5.963957 6.925497 5.228450 28 C 5.708271 5.636362 4.441616 5.421270 3.972193 29 H 5.043530 5.077071 3.576660 4.479956 3.018090 30 H 6.719520 6.601524 5.278290 6.178737 4.785821 16 17 18 19 20 16 C 0.000000 17 H 1.108503 0.000000 18 H 1.111371 1.769652 0.000000 19 C 5.077165 5.857405 5.539738 0.000000 20 H 5.807312 6.471575 6.293101 1.103713 0.000000 21 H 5.329070 6.094799 5.924723 1.103030 1.772094 22 C 5.668054 6.599336 5.863471 1.570999 2.206013 23 H 6.472976 7.431324 6.707630 2.195645 2.750607 24 H 6.293970 7.173478 6.402922 2.184490 2.330806 25 C 4.947061 5.983268 4.910476 2.638044 3.500778 26 H 4.717474 5.795893 4.760576 2.945708 3.974799 27 H 5.827675 6.879371 5.637699 3.564540 4.301058 28 C 3.901605 4.876348 3.687846 3.149240 3.897667 29 H 3.157877 4.199418 2.830081 3.786133 4.657992 30 H 4.592135 5.501389 4.157474 4.011367 4.604971 21 22 23 24 25 21 H 0.000000 22 C 2.218821 0.000000 23 H 2.373197 1.102497 0.000000 24 H 3.032737 1.105791 1.771930 0.000000 25 C 3.206000 1.555146 2.177989 2.175704 0.000000 26 H 3.155301 2.173019 2.448262 3.072930 1.105051 27 H 4.130758 2.176551 2.513152 2.447392 1.102082 28 C 3.917954 2.644940 3.571599 2.958466 1.574448 29 H 4.356334 3.457886 4.265967 3.963925 2.204977 30 H 4.875935 3.287535 4.190601 3.280474 2.222912 26 27 28 29 30 26 H 0.000000 27 H 1.775772 0.000000 28 C 2.182844 2.197001 0.000000 29 H 2.298421 2.813110 1.102323 0.000000 30 H 2.991584 2.349212 1.101713 1.770043 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): 1.7466997 0.6567778 0.5900252 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 416.0968990739 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000053 0.000224 -0.000240 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) = 0.855353587950E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 -0.000616193 -0.003118612 0.000025346 2 6 0.000973408 -0.002444725 0.001866723 3 6 -0.003505815 -0.000571975 -0.001011429 4 1 0.000076773 -0.000502720 -0.000701751 5 6 0.009483910 0.002043239 0.000482304 6 1 0.001469792 0.000702515 -0.000533086 7 6 0.001291934 -0.001789745 -0.000506037 8 1 0.000217718 -0.000164389 -0.000031456 9 1 0.000155063 -0.000221209 -0.000026479 10 6 0.000464080 0.000902116 -0.000897106 11 1 0.000151842 0.000140954 -0.000076368 12 1 0.000057487 0.000169127 -0.000081134 13 6 -0.002269219 0.001065468 -0.000713675 14 1 -0.000192239 0.000245980 -0.000159387 15 1 -0.000125544 -0.000060235 0.000022938 16 6 -0.005308539 0.001556371 0.000721055 17 1 -0.000463663 0.000368113 0.000059649 18 1 -0.000620663 0.000050678 0.000179843 19 6 -0.000939955 0.000411797 0.000829416 20 1 -0.000004470 0.000126240 -0.000010099 21 1 -0.000274429 -0.000045594 0.000095370 22 6 -0.000897742 0.001578910 -0.000745156 23 1 -0.000259316 0.000181487 -0.000117603 24 1 0.000055526 0.000273882 -0.000146501 25 6 0.000162521 -0.000197498 -0.000058140 26 1 -0.000034168 -0.000131325 -0.000027460 27 1 0.000066390 0.000010360 0.000050600 28 6 0.001087944 -0.000635611 0.001204822 29 1 -0.000113416 0.000186460 0.000455301 30 1 -0.000089013 -0.000130057 -0.000150497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009483910 RMS 0.001443673 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 = 0.005206768 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 1.40301 # 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 -0.529138 0.417787 0.554215 2 6 0 0.875977 0.358311 0.832310 3 6 0 -1.151831 -0.736484 0.952275 4 1 0 -0.750929 -1.375696 1.739695 5 6 0 1.358846 -0.956499 0.873900 6 1 0 2.109408 -1.261548 1.591093 7 6 0 -1.240417 1.510034 -0.185306 8 1 0 -1.200017 2.445249 0.408018 9 1 0 -0.714723 1.726691 -1.136370 10 6 0 -2.706596 1.126494 -0.465041 11 1 0 -3.122907 1.773007 -1.257219 12 1 0 -3.317691 1.309276 0.439987 13 6 0 -2.820197 -0.351727 -0.868443 14 1 0 -3.855453 -0.591454 -1.167935 15 1 0 -2.185625 -0.543849 -1.754922 16 6 0 -2.380994 -1.256932 0.292109 17 1 0 -3.202227 -1.370565 1.027716 18 1 0 -2.171288 -2.280813 -0.086006 19 6 0 1.980549 1.333494 0.606827 20 1 0 2.540860 1.583217 1.524214 21 1 0 1.600911 2.283652 0.195230 22 6 0 2.929098 0.615555 -0.420571 23 1 0 3.376797 1.370009 -1.088139 24 1 0 3.761803 0.155897 0.143401 25 6 0 2.252649 -0.485199 -1.287362 26 1 0 1.556799 0.005328 -1.991690 27 1 0 3.026238 -0.986942 -1.890821 28 6 0 1.440752 -1.571236 -0.485745 29 1 0 0.471014 -1.749163 -0.978662 30 1 0 1.973459 -2.535139 -0.470419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433605 0.000000 3 C 1.370599 2.307590 0.000000 4 H 2.161281 2.544985 1.090571 0.000000 5 C 2.356978 1.401291 2.521517 2.318723 0.000000 6 H 3.295028 2.172796 3.364441 2.866468 1.082018 7 C 1.498604 2.615556 2.519679 3.503237 3.736559 8 H 2.140573 2.974069 3.228306 4.071199 4.282139 9 H 2.146100 2.877237 3.258946 4.230587 3.942129 10 C 2.506486 3.886908 2.810119 3.866064 4.760194 11 H 3.441736 4.728485 3.881308 4.951980 5.663743 12 H 2.929816 4.317997 3.022998 3.935299 5.214596 13 C 2.804471 4.130184 2.499299 3.483212 4.567922 14 H 3.879270 5.223931 3.438880 4.325207 5.611707 15 H 3.000134 4.108658 2.904265 3.868161 4.432184 16 C 2.510529 3.675417 1.489137 2.183283 3.796728 17 H 3.250816 4.433841 2.147527 2.552607 4.582412 18 H 3.223194 4.134501 2.121856 2.483917 3.890639 19 C 2.672043 1.490604 3.770404 4.010494 2.387867 20 H 3.424035 2.179670 4.398192 4.431419 2.875800 21 H 2.854370 2.153680 4.155951 4.615988 3.319303 22 C 3.598432 2.418923 4.512947 4.708973 2.571517 23 H 4.342854 3.311459 5.395283 5.707334 3.651625 24 H 4.318511 2.973812 5.059093 5.025802 2.746863 25 C 3.456173 2.664535 4.082843 4.356322 2.385804 26 H 3.317060 2.926276 4.068648 4.599573 3.029175 27 H 4.537860 3.721394 5.059861 5.253453 3.228747 28 C 2.986336 2.404037 3.079968 3.129583 1.494405 29 H 2.836493 2.808035 2.718026 3.003680 2.201942 30 H 4.004078 3.357621 3.876423 3.694753 2.162648 6 7 8 9 10 6 H 0.000000 7 C 4.696657 0.000000 8 H 5.108062 1.108284 0.000000 9 H 4.933998 1.108069 1.771150 0.000000 10 C 5.755374 1.541115 2.184291 2.185973 0.000000 11 H 6.685695 2.182183 2.631052 2.411660 1.104010 12 H 6.114538 2.178615 2.403331 3.071576 1.107214 13 C 5.583735 2.535456 3.475257 2.970627 1.536481 14 H 6.606120 3.495743 4.330881 3.903713 2.182951 15 H 5.491650 2.752371 3.818958 2.775159 2.173764 16 C 4.674516 3.030667 3.887710 3.703919 2.521906 17 H 5.342541 3.690253 4.353539 4.523708 2.951148 18 H 4.709132 3.904728 4.850061 4.391461 3.469865 19 C 2.778421 3.321635 3.375133 3.233857 4.812595 20 H 2.878074 4.150406 3.997893 4.206912 5.630411 21 H 3.843884 2.969248 2.813643 2.728649 4.508834 22 C 2.870922 4.270865 4.591723 3.876134 5.658982 23 H 3.963539 4.706737 4.933746 4.107320 6.120067 24 H 2.614454 5.192682 5.470906 4.913704 6.569052 25 C 2.984750 4.170970 4.835571 3.704126 5.279003 26 H 3.840141 3.653981 4.394525 2.975647 4.665212 27 H 3.611053 5.229533 5.909808 4.682712 6.274141 28 C 2.203693 4.095505 4.889236 3.993208 4.947593 29 H 3.086381 3.765737 4.723168 3.675922 4.316296 30 H 2.427004 5.174332 5.970499 5.082618 5.942263 11 12 13 14 15 11 H 0.000000 12 H 1.770168 0.000000 13 C 2.181117 2.172192 0.000000 14 H 2.476947 2.547032 1.104046 0.000000 15 H 2.548338 3.087600 1.106995 1.770634 0.000000 16 C 3.483013 2.735816 1.535961 2.179132 2.176463 17 H 3.887063 2.745961 2.186183 2.419628 3.075713 18 H 4.325595 3.805213 2.180519 2.619335 2.408844 19 C 5.450973 5.300921 5.297504 6.396414 5.143858 20 H 6.312737 5.964328 6.181403 7.272529 6.133254 21 H 4.968382 5.020155 5.255741 6.316356 5.112310 22 C 6.218234 6.343829 5.847274 6.931489 5.411571 23 H 6.514380 6.866952 6.435478 7.493940 5.920134 24 H 7.209440 7.178961 6.678640 7.765354 6.282131 25 C 5.830696 6.101849 5.091864 6.110193 4.463219 26 H 5.056064 5.601248 4.532909 5.507013 3.789906 27 H 6.769842 7.137977 5.969050 6.930848 5.232429 28 C 5.710177 5.638893 4.448522 5.429102 3.977052 29 H 5.039796 5.071577 3.577296 4.482681 3.018789 30 H 6.719533 6.603380 5.282504 6.183902 4.786769 16 17 18 19 20 16 C 0.000000 17 H 1.108356 0.000000 18 H 1.111432 1.769679 0.000000 19 C 5.082559 5.860908 5.548060 0.000000 20 H 5.814566 6.477221 6.303005 1.103589 0.000000 21 H 5.329230 6.092328 5.928146 1.102877 1.772092 22 C 5.675491 6.605705 5.874931 1.571855 2.206645 23 H 6.477504 7.434456 6.716697 2.196305 2.751115 24 H 6.304932 7.183997 6.418080 2.185032 2.331220 25 C 4.955901 5.991588 4.923282 2.640007 3.502338 26 H 4.723902 5.801570 4.770399 2.948878 3.977397 27 H 5.837486 6.889035 5.652056 3.565969 4.301601 28 C 3.912747 4.887544 3.702719 3.150008 3.898814 29 H 3.160870 4.202569 2.839233 3.780905 4.653322 30 H 4.601796 5.512564 4.170297 4.015822 4.611005 21 22 23 24 25 21 H 0.000000 22 C 2.219423 0.000000 23 H 2.373932 1.102399 0.000000 24 H 3.033065 1.105779 1.771719 0.000000 25 C 3.207707 1.555818 2.178347 2.176151 0.000000 26 H 3.158375 2.173476 2.447683 3.073000 1.104945 27 H 4.132791 2.176941 2.514440 2.446466 1.101975 28 C 3.917850 2.646031 3.572404 2.960759 1.575196 29 H 4.349516 3.456231 4.264363 3.964540 2.206156 30 H 4.878794 3.292811 4.195368 3.288864 2.224319 26 27 28 29 30 26 H 0.000000 27 H 1.775958 0.000000 28 C 2.183321 2.197590 0.000000 29 H 2.298563 2.818188 1.102279 0.000000 30 H 2.990291 2.350064 1.101417 1.770144 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): 1.7479811 0.6554973 0.5891748 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 416.0193876557 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000021 0.000253 -0.000228 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) = 0.847487779226E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000463856 -0.003159821 0.000090200 2 6 0.000918436 -0.002355352 0.001837054 3 6 -0.003204807 -0.000943858 -0.001116340 4 1 0.000028864 -0.000485065 -0.000637544 5 6 0.008939991 0.001865814 0.000504068 6 1 0.001357609 0.000660187 -0.000491982 7 6 0.001407404 -0.001882458 -0.000454784 8 1 0.000233188 -0.000167704 -0.000035248 9 1 0.000168309 -0.000239411 -0.000023575 10 6 0.000578895 0.000979442 -0.000921545 11 1 0.000174724 0.000148852 -0.000083844 12 1 0.000063445 0.000187655 -0.000088783 13 6 -0.002324812 0.001158353 -0.000673256 14 1 -0.000200488 0.000261428 -0.000147365 15 1 -0.000139941 -0.000061365 0.000022456 16 6 -0.005334089 0.001627769 0.000747301 17 1 -0.000452968 0.000422061 0.000080992 18 1 -0.000681980 0.000046982 0.000191100 19 6 -0.001033226 0.000453249 0.000721353 20 1 -0.000014526 0.000129148 -0.000017407 21 1 -0.000284248 -0.000041172 0.000091551 22 6 -0.000982786 0.001762230 -0.000870791 23 1 -0.000286238 0.000200070 -0.000135920 24 1 0.000060852 0.000307488 -0.000164609 25 6 0.000212386 -0.000167117 -0.000046396 26 1 -0.000036266 -0.000142045 -0.000029023 27 1 0.000074834 0.000018577 0.000051776 28 6 0.001347183 -0.000622706 0.001279627 29 1 -0.000077452 0.000157051 0.000447796 30 1 -0.000048439 -0.000118284 -0.000126860 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939991 RMS 0.001408193 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 = 0.004691202 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.57836 # 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 -0.529905 0.412095 0.554426 2 6 0 0.877570 0.354231 0.835521 3 6 0 -1.157265 -0.738354 0.950151 4 1 0 -0.750254 -1.386349 1.727450 5 6 0 1.374101 -0.953330 0.874783 6 1 0 2.137926 -1.248612 1.582340 7 6 0 -1.237815 1.506621 -0.186069 8 1 0 -1.194927 2.441702 0.407268 9 1 0 -0.711026 1.721488 -1.136862 10 6 0 -2.705462 1.128298 -0.466688 11 1 0 -3.118994 1.776251 -1.259094 12 1 0 -3.316310 1.313438 0.438058 13 6 0 -2.824347 -0.349593 -0.869586 14 1 0 -3.859826 -0.585800 -1.170901 15 1 0 -2.188682 -0.545159 -1.754510 16 6 0 -2.390435 -1.253976 0.293452 17 1 0 -3.211760 -1.361140 1.029753 18 1 0 -2.186220 -2.280007 -0.081907 19 6 0 1.978634 1.334329 0.608014 20 1 0 2.540493 1.585974 1.523790 21 1 0 1.594772 2.282910 0.197082 22 6 0 2.927271 0.618837 -0.422228 23 1 0 3.370502 1.374506 -1.091255 24 1 0 3.763195 0.162686 0.139801 25 6 0 2.253078 -0.485458 -1.287432 26 1 0 1.555980 0.002232 -1.992342 27 1 0 3.027916 -0.986465 -1.889725 28 6 0 1.443364 -1.572335 -0.483444 29 1 0 0.469511 -1.746284 -0.969586 30 1 0 1.973043 -2.537641 -0.472806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436436 0.000000 3 C 1.368836 2.312452 0.000000 4 H 2.158458 2.544596 1.090756 0.000000 5 C 2.364795 1.399214 2.541596 2.329685 0.000000 6 H 3.306339 2.171484 3.393863 2.895101 1.082246 7 C 1.499152 2.616582 2.517419 3.502649 3.741507 8 H 2.140843 2.972570 3.226281 4.073645 4.283073 9 H 2.146572 2.878076 3.256620 4.226639 3.943238 10 C 2.507721 3.890121 2.808689 3.867884 4.772374 11 H 3.442841 4.730969 3.879740 4.953021 5.673795 12 H 2.930872 4.320495 3.022178 3.941576 5.227707 13 C 2.805787 4.136054 2.498347 3.481568 4.586315 14 H 3.880840 5.229943 3.438891 4.325593 5.631509 15 H 2.999843 4.113278 2.901092 3.860145 4.446707 16 C 2.511070 3.682394 1.489237 2.182674 3.821003 17 H 3.250022 4.438788 2.148290 2.558599 4.606566 18 H 3.224238 4.143391 2.121459 2.476771 3.918062 19 C 2.673230 1.491541 3.774511 4.012736 2.381178 20 H 3.427098 2.180876 4.405108 4.439053 2.868753 21 H 2.853401 2.154480 4.155581 4.615694 3.313793 22 C 3.598425 2.419344 4.517613 4.708086 2.562476 23 H 4.341391 3.311818 5.397425 5.705090 3.642766 24 H 4.320282 2.974483 5.067492 5.029052 2.737419 25 C 3.455870 2.665339 4.086707 4.349841 2.380479 26 H 3.317368 2.929326 4.070433 4.591701 3.027637 27 H 4.537393 3.721347 5.063812 5.245801 3.221600 28 C 2.984783 2.402384 3.084476 3.120032 1.494237 29 H 2.824897 2.799479 2.710667 2.981842 2.201989 30 H 4.002611 3.357783 3.880859 3.685504 2.164433 6 7 8 9 10 6 H 0.000000 7 C 4.702575 0.000000 8 H 5.109512 1.108271 0.000000 9 H 4.932756 1.108008 1.771216 0.000000 10 C 5.771188 1.541383 2.184158 2.186043 0.000000 11 H 6.697667 2.182411 2.630898 2.411690 1.103975 12 H 6.133691 2.178760 2.402955 3.071544 1.107238 13 C 5.607524 2.535707 3.475154 2.971017 1.536432 14 H 6.632698 3.496150 4.331059 3.903803 2.183255 15 H 5.508988 2.752082 3.818661 2.775364 2.173938 16 C 4.708217 3.029748 3.885901 3.703998 2.520374 17 H 5.379326 3.687647 4.349334 4.522222 2.948385 18 H 4.746759 3.904981 4.849380 4.393301 3.469036 19 C 2.765189 3.317499 3.367204 3.229359 4.810217 20 H 2.863628 4.147955 3.991522 4.203548 5.629521 21 H 3.832181 2.961921 2.802108 2.722371 4.501747 22 C 2.851092 4.265193 4.582948 3.868300 5.655900 23 H 3.943109 4.698234 4.922156 4.096504 6.112940 24 H 2.591175 5.188685 5.463371 4.906974 6.568391 25 C 2.971743 4.167459 4.830011 3.698540 5.278726 26 H 3.831661 3.651177 4.390515 2.971027 4.664282 27 H 3.593889 5.226316 5.904312 4.677553 6.274462 28 C 2.203333 4.093547 4.885329 3.989690 4.950399 29 H 3.089274 3.756361 4.712250 3.667028 4.312375 30 H 2.431544 5.171836 5.966943 5.077931 5.943698 11 12 13 14 15 11 H 0.000000 12 H 1.770157 0.000000 13 C 2.181226 2.172011 0.000000 14 H 2.477074 2.547795 1.103994 0.000000 15 H 2.549483 3.087601 1.106981 1.770586 0.000000 16 C 3.481878 2.733087 1.535853 2.179426 2.176528 17 H 3.884669 2.741241 2.186505 2.421573 3.076464 18 H 4.325398 3.802672 2.180400 2.618626 2.409835 19 C 5.446760 5.297712 5.299766 6.398363 5.145922 20 H 6.309551 5.962820 6.185157 7.276128 6.136291 21 H 4.959510 5.011653 5.253234 6.312964 5.110891 22 C 6.212670 6.340730 5.849709 6.933711 5.413209 23 H 6.504085 6.859736 6.434113 7.491781 5.918576 24 H 7.205902 7.178619 6.684086 7.771012 6.286040 25 C 5.828832 6.101756 5.096401 6.114838 4.466649 26 H 5.053728 5.600474 4.535595 5.509219 3.791924 27 H 6.768662 7.138440 5.974552 6.936731 5.236977 28 C 5.712248 5.641928 4.456182 5.437801 3.982770 29 H 5.036808 5.067129 3.579140 4.486692 3.020727 30 H 6.719877 6.605886 5.287715 6.190265 4.788810 16 17 18 19 20 16 C 0.000000 17 H 1.108241 0.000000 18 H 1.111458 1.769700 0.000000 19 C 5.087930 5.863754 5.557465 0.000000 20 H 5.821778 6.482127 6.313943 1.103475 0.000000 21 H 5.329233 6.088940 5.932448 1.102734 1.772079 22 C 5.683100 6.611827 5.887861 1.572653 2.207246 23 H 6.481877 7.436976 6.726917 2.196913 2.751744 24 H 6.316463 7.194725 6.435172 2.185550 2.331561 25 C 4.965081 6.000052 4.937718 2.641904 3.503771 26 H 4.730444 5.807166 4.781468 2.952112 3.980036 27 H 5.847765 6.899079 5.668216 3.567320 4.301989 28 C 3.924658 4.899444 3.719666 3.150632 3.899691 29 H 3.164952 4.206833 2.850568 3.775771 4.648638 30 H 4.612471 5.524854 4.185527 4.019994 4.616556 21 22 23 24 25 21 H 0.000000 22 C 2.219963 0.000000 23 H 2.374495 1.102310 0.000000 24 H 3.033264 1.105766 1.771501 0.000000 25 C 3.209519 1.556465 2.178667 2.176589 0.000000 26 H 3.161736 2.173913 2.446954 3.073040 1.104846 27 H 4.134910 2.177309 2.515771 2.445436 1.101879 28 C 3.917774 2.647067 3.573117 2.963165 1.575860 29 H 4.343009 3.454560 4.262615 3.965257 2.207220 30 H 4.881552 3.297949 4.200032 3.297226 2.225644 26 27 28 29 30 26 H 0.000000 27 H 1.776133 0.000000 28 C 2.183739 2.198107 0.000000 29 H 2.298641 2.823016 1.102263 0.000000 30 H 2.988961 2.350865 1.101131 1.770211 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): 1.7491479 0.6542361 0.5883290 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 415.9397356907 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.839861256334E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 -0.000324789 -0.003177414 0.000136597 2 6 0.000858682 -0.002253170 0.001774420 3 6 -0.002893450 -0.001270934 -0.001203154 4 1 -0.000009172 -0.000468436 -0.000577890 5 6 0.008277896 0.001657556 0.000536915 6 1 0.001228623 0.000605789 -0.000438364 7 6 0.001511124 -0.001949408 -0.000401540 8 1 0.000246913 -0.000169851 -0.000037358 9 1 0.000179816 -0.000253439 -0.000020310 10 6 0.000695279 0.001048303 -0.000932115 11 1 0.000196208 0.000154249 -0.000090572 12 1 0.000069520 0.000204792 -0.000095372 13 6 -0.002342335 0.001238103 -0.000612618 14 1 -0.000205717 0.000273731 -0.000131413 15 1 -0.000152762 -0.000061648 0.000022181 16 6 -0.005281570 0.001683415 0.000773327 17 1 -0.000434537 0.000468074 0.000100467 18 1 -0.000729941 0.000045480 0.000201007 19 6 -0.001122281 0.000487709 0.000605680 20 1 -0.000024382 0.000130336 -0.000024912 21 1 -0.000291833 -0.000036534 0.000087142 22 6 -0.001064784 0.001930765 -0.000990542 23 1 -0.000311245 0.000216898 -0.000152550 24 1 0.000064039 0.000338252 -0.000181001 25 6 0.000261114 -0.000127022 -0.000033407 26 1 -0.000037913 -0.000151022 -0.000030149 27 1 0.000082647 0.000027631 0.000052306 28 6 0.001594558 -0.000608854 0.001332397 29 1 -0.000038064 0.000120487 0.000429985 30 1 -0.000001646 -0.000103839 -0.000099157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277896 RMS 0.001361599 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 = 0.004222627 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 1.75370 # 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 -0.530451 0.406185 0.554708 2 6 0 0.879102 0.350190 0.838713 3 6 0 -1.162327 -0.740866 0.947818 4 1 0 -0.750356 -1.396955 1.715851 5 6 0 1.388659 -0.950453 0.875775 6 1 0 2.164492 -1.236390 1.574365 7 6 0 -1.234935 1.502980 -0.186765 8 1 0 -1.189363 2.437989 0.406462 9 1 0 -0.706953 1.715829 -1.137303 10 6 0 -2.704072 1.130289 -0.468405 11 1 0 -3.114487 1.779719 -1.261187 12 1 0 -3.314748 1.318117 0.435930 13 6 0 -2.828657 -0.347244 -0.870645 14 1 0 -3.864456 -0.579697 -1.173599 15 1 0 -2.192112 -0.546520 -1.754088 16 6 0 -2.400080 -1.250817 0.294894 17 1 0 -3.221241 -1.350454 1.032309 18 1 0 -2.202609 -2.279247 -0.077479 19 6 0 1.976487 1.335252 0.609031 20 1 0 2.539898 1.588843 1.523192 21 1 0 1.588250 2.282247 0.198905 22 6 0 2.925225 0.622538 -0.424159 23 1 0 3.363455 1.379539 -1.094845 24 1 0 3.764711 0.170359 0.135740 25 6 0 2.253608 -0.485648 -1.287480 26 1 0 1.555088 -0.001153 -1.993046 27 1 0 3.029823 -0.985766 -1.888586 28 6 0 1.446517 -1.573453 -0.480973 29 1 0 0.468861 -1.744142 -0.960608 30 1 0 1.973662 -2.539877 -0.474651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438969 0.000000 3 C 1.367306 2.317270 0.000000 4 H 2.155904 2.544999 1.090893 0.000000 5 C 2.372031 1.397389 2.560595 2.341041 0.000000 6 H 3.316695 2.170403 3.421378 2.922694 1.082453 7 C 1.499680 2.617190 2.515431 3.502055 3.745874 8 H 2.141114 2.970571 3.224734 4.076030 4.283455 9 H 2.146910 2.878398 3.254296 4.222771 3.943746 10 C 2.509128 3.893103 2.807826 3.869748 4.784011 11 H 3.444026 4.733063 3.878656 4.954102 5.683200 12 H 2.932242 4.322904 3.022310 3.947901 5.240412 13 C 2.807319 4.141955 2.497679 3.480113 4.604302 14 H 3.882602 5.235975 3.439169 4.326020 5.650895 15 H 2.999884 4.118138 2.898020 3.852581 4.461083 16 C 2.511707 3.689444 1.489427 2.182216 3.844761 17 H 3.248729 4.443252 2.148922 2.564111 4.629869 18 H 3.226038 4.153347 2.121329 2.470528 3.946086 19 C 2.674108 1.492432 3.778517 4.015679 2.375109 20 H 3.429822 2.181975 4.411923 4.447232 2.862259 21 H 2.852209 2.155246 4.155208 4.615921 3.308827 22 C 3.598150 2.419842 4.522087 4.708279 2.554440 23 H 4.339464 3.312132 5.399194 5.703716 3.634835 24 H 4.321985 2.975441 5.075973 5.033791 2.729376 25 C 3.455432 2.666194 4.090270 4.344454 2.375680 26 H 3.317597 2.932449 4.071879 4.584676 3.026385 27 H 4.536823 3.721362 5.067473 5.239350 3.215021 28 C 2.983287 2.400819 3.088804 3.111822 1.494069 29 H 2.814021 2.791430 2.703595 2.961496 2.201879 30 H 4.001180 3.357898 3.885136 3.677614 2.166137 6 7 8 9 10 6 H 0.000000 7 C 4.707635 0.000000 8 H 5.110127 1.108258 0.000000 9 H 4.930916 1.107968 1.771284 0.000000 10 C 5.785931 1.541618 2.183991 2.186040 0.000000 11 H 6.708568 2.182586 2.630680 2.411566 1.103948 12 H 6.151717 2.178887 2.402550 3.071455 1.107261 13 C 5.630292 2.535936 3.475026 2.971364 1.536366 14 H 6.658135 3.496536 4.331183 3.903919 2.183538 15 H 5.525805 2.751934 3.818478 2.775670 2.174114 16 C 4.740525 3.028689 3.884015 3.703897 2.518869 17 H 5.414144 3.684242 4.344251 4.520062 2.945114 18 H 4.784110 3.905583 4.849039 4.395549 3.468318 19 C 2.753281 3.312802 3.358522 3.224185 4.807340 20 H 2.850524 4.144959 3.984409 4.199571 5.628139 21 H 3.821616 2.954043 2.789708 2.715554 4.494034 22 C 2.833447 4.258928 4.573361 3.859608 5.652323 23 H 3.924956 4.688821 4.909419 4.084497 6.104871 24 H 2.570852 5.184240 5.455115 4.899478 6.567466 25 C 2.960019 4.163670 4.824017 3.692421 5.278327 26 H 3.824082 3.648191 4.386236 2.965999 4.663168 27 H 3.578217 5.222855 5.898379 4.671887 6.274724 28 C 2.203069 4.091599 4.881298 3.985922 4.953561 29 H 3.091774 3.747740 4.702000 3.658573 4.309539 30 H 2.435973 5.169397 5.963240 5.073050 5.945701 11 12 13 14 15 11 H 0.000000 12 H 1.770137 0.000000 13 C 2.181328 2.171831 0.000000 14 H 2.477290 2.548423 1.103946 0.000000 15 H 2.550512 3.087615 1.106965 1.770538 0.000000 16 C 3.480791 2.730555 1.535774 2.179741 2.176606 17 H 3.881945 2.735998 2.186730 2.423597 3.077244 18 H 4.325262 3.800194 2.180295 2.617573 2.411114 19 C 5.441809 5.294094 5.301853 6.400111 5.148069 20 H 6.305653 5.960898 6.188721 7.279491 6.139401 21 H 4.949761 5.002511 5.250450 6.309238 5.109524 22 C 6.206272 6.337259 5.852092 6.935907 5.415029 23 H 6.492423 6.851675 6.432285 7.489160 5.916809 24 H 7.201722 7.178175 6.689785 7.776962 6.290397 25 C 5.826579 6.101664 5.101208 6.119847 4.470554 26 H 5.050946 5.599616 4.538368 5.511594 3.794210 27 H 6.767132 7.138966 5.980443 6.943139 5.242101 28 C 5.714477 5.645488 4.464588 5.447359 3.989365 29 H 5.034712 5.063936 3.582323 4.492097 3.024018 30 H 6.720625 6.609127 5.294026 6.197939 4.792087 16 17 18 19 20 16 C 0.000000 17 H 1.108158 0.000000 18 H 1.111452 1.769717 0.000000 19 C 5.093209 5.865881 5.567831 0.000000 20 H 5.828873 6.486228 6.325791 1.103372 0.000000 21 H 5.329027 6.084594 5.937527 1.102602 1.772055 22 C 5.690815 6.617631 5.902137 1.573387 2.207804 23 H 6.486022 7.438809 6.738162 2.197461 2.752485 24 H 6.328484 7.205570 6.454064 2.186029 2.331799 25 C 4.974556 6.008601 4.953683 2.643715 3.505047 26 H 4.737054 5.812633 4.793683 2.955395 3.982696 27 H 5.858471 6.909445 5.686083 3.568575 4.302193 28 C 3.937305 4.911998 3.738593 3.151117 3.900291 29 H 3.170248 4.212311 2.864089 3.770858 4.644055 30 H 4.624229 5.538292 4.203202 4.023804 4.621507 21 22 23 24 25 21 H 0.000000 22 C 2.220438 0.000000 23 H 2.374874 1.102232 0.000000 24 H 3.033322 1.105753 1.771288 0.000000 25 C 3.211430 1.557071 2.178942 2.177001 0.000000 26 H 3.165385 2.174321 2.446072 3.073041 1.104757 27 H 4.137107 2.177643 2.517141 2.444296 1.101796 28 C 3.917747 2.648052 3.573744 2.965676 1.576442 29 H 4.336970 3.452923 4.260761 3.966096 2.208162 30 H 4.884168 3.302861 4.204520 3.305422 2.226863 26 27 28 29 30 26 H 0.000000 27 H 1.776293 0.000000 28 C 2.184097 2.198546 0.000000 29 H 2.298658 2.827509 1.102269 0.000000 30 H 2.987615 2.351584 1.100862 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): 1.7501879 0.6530075 0.5874961 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 415.8589465531 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.832511550855E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000204609 -0.003175095 0.000161067 2 6 0.000796346 -0.002149690 0.001685666 3 6 -0.002591333 -0.001544329 -0.001272012 4 1 -0.000037194 -0.000453496 -0.000525771 5 6 0.007560845 0.001433337 0.000579479 6 1 0.001094904 0.000545378 -0.000377679 7 6 0.001601100 -0.001989817 -0.000351283 8 1 0.000258644 -0.000170879 -0.000037983 9 1 0.000189394 -0.000263041 -0.000017050 10 6 0.000808593 0.001108521 -0.000931435 11 1 0.000215562 0.000157285 -0.000096458 12 1 0.000075680 0.000220239 -0.000100814 13 6 -0.002328713 0.001304608 -0.000536159 14 1 -0.000208268 0.000283147 -0.000112913 15 1 -0.000163735 -0.000061249 0.000022350 16 6 -0.005170283 0.001724164 0.000800262 17 1 -0.000410572 0.000504802 0.000117333 18 1 -0.000764338 0.000046445 0.000209389 19 6 -0.001207184 0.000513609 0.000491675 20 1 -0.000033940 0.000129878 -0.000031987 21 1 -0.000297639 -0.000032038 0.000082882 22 6 -0.001144481 0.002080052 -0.001098732 23 1 -0.000333993 0.000231511 -0.000166793 24 1 0.000064879 0.000365407 -0.000195209 25 6 0.000305513 -0.000080549 -0.000019682 26 1 -0.000039346 -0.000158318 -0.000030673 27 1 0.000089559 0.000037286 0.000052212 28 6 0.001824004 -0.000598571 0.001365176 29 1 0.000002122 0.000079605 0.000405039 30 1 0.000048484 -0.000088200 -0.000069899 ------------------------------------------------------------------- Cartesian Forces: Max 0.007560845 RMS 0.001310404 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= -0.0000158653 Current lowest Hessian eigenvalue = 0.0000409631 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 = 0.003793489 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 1.92904 # 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 -0.530796 0.400067 0.555026 2 6 0 0.880569 0.346181 0.841845 3 6 0 -1.167023 -0.743963 0.945287 4 1 0 -0.751061 -1.407581 1.704790 5 6 0 1.402423 -0.947906 0.876901 6 1 0 2.188960 -1.225002 1.567320 7 6 0 -1.231781 1.499141 -0.187397 8 1 0 -1.183332 2.434121 0.405625 9 1 0 -0.702515 1.709774 -1.137692 10 6 0 -2.702417 1.132468 -0.470182 11 1 0 -3.109393 1.783379 -1.263495 12 1 0 -3.312991 1.323317 0.433614 13 6 0 -2.833090 -0.344684 -0.871590 14 1 0 -3.869310 -0.573166 -1.175966 15 1 0 -2.195902 -0.547923 -1.753645 16 6 0 -2.409857 -1.247463 0.296443 17 1 0 -3.230577 -1.338615 1.035369 18 1 0 -2.220282 -2.278490 -0.072733 19 6 0 1.974095 1.336253 0.609878 20 1 0 2.539063 1.591799 1.522421 21 1 0 1.581347 2.281662 0.200710 22 6 0 2.922945 0.626653 -0.426359 23 1 0 3.355648 1.385100 -1.098890 24 1 0 3.766310 0.178902 0.131236 25 6 0 2.254237 -0.485755 -1.287504 26 1 0 1.554119 -0.004815 -1.993793 27 1 0 3.031957 -0.984817 -1.887412 28 6 0 1.450217 -1.574602 -0.478353 29 1 0 0.469131 -1.742861 -0.951854 30 1 0 1.975440 -2.541812 -0.475905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441222 0.000000 3 C 1.365977 2.322014 0.000000 4 H 2.153617 2.546090 1.090990 0.000000 5 C 2.378650 1.395788 2.578434 2.352487 0.000000 6 H 3.326058 2.169520 3.446875 2.948891 1.082636 7 C 1.500178 2.617380 2.513698 3.501499 3.749640 8 H 2.141377 2.968074 3.223619 4.078402 4.283263 9 H 2.147118 2.878212 3.251983 4.219001 3.943681 10 C 2.510657 3.895824 2.807486 3.871710 4.795029 11 H 3.445248 4.734743 3.878012 4.955268 5.691898 12 H 2.933895 4.325204 3.023348 3.954387 5.252627 13 C 2.808993 4.147820 2.497247 3.478840 4.621760 14 H 3.884481 5.241957 3.439657 4.326486 5.669732 15 H 3.000204 4.123186 2.895040 3.845433 4.475233 16 C 2.512387 3.696494 1.489680 2.181899 3.867835 17 H 3.246931 4.447191 2.149414 2.569218 4.652145 18 H 3.228485 4.164208 2.121436 2.465092 3.974449 19 C 2.674684 1.493269 3.782383 4.019196 2.369704 20 H 3.432217 2.182968 4.418591 4.455834 2.856353 21 H 2.850805 2.155975 4.154797 4.616590 3.304445 22 C 3.597609 2.420394 4.526350 4.709377 2.547491 23 H 4.337070 3.312374 5.400567 5.703048 3.627913 24 H 4.323613 2.976650 5.084499 5.039806 2.722806 25 C 3.454853 2.667060 4.093538 4.339978 2.371460 26 H 3.317722 2.935594 4.072977 4.578333 3.025445 27 H 4.536146 3.721407 5.070861 5.233916 3.209076 28 C 2.981880 2.399340 3.093001 3.104777 1.493903 29 H 2.804048 2.784014 2.697024 2.942625 2.201665 30 H 3.999836 3.357932 3.889360 3.670929 2.167710 6 7 8 9 10 6 H 0.000000 7 C 4.711842 0.000000 8 H 5.109899 1.108246 0.000000 9 H 4.928552 1.107949 1.771353 0.000000 10 C 5.799538 1.541813 2.183794 2.185969 0.000000 11 H 6.718364 2.182706 2.630426 2.411287 1.103930 12 H 6.168524 2.178992 2.402107 3.071309 1.107282 13 C 5.651922 2.536139 3.474872 2.971693 1.536288 14 H 6.682301 3.496897 4.331245 3.904084 2.183795 15 H 5.542045 2.751932 3.818420 2.776112 2.174292 16 C 4.771242 3.027506 3.882054 3.703648 2.517414 17 H 5.446766 3.680109 4.338355 4.517297 2.941409 18 H 4.820894 3.906505 4.848999 4.398182 3.467716 19 C 2.742789 3.307540 3.349086 3.218348 4.803939 20 H 2.838830 4.141416 3.976552 4.194991 5.626239 21 H 3.812284 2.945616 2.776452 2.708210 4.485686 22 C 2.818176 4.252069 4.562965 3.850079 5.648227 23 H 3.909280 4.678497 4.895544 4.071315 6.095839 24 H 2.553687 5.179331 5.446123 4.891231 6.566233 25 C 2.949706 4.159612 4.817597 3.685807 5.277791 26 H 3.817513 3.645022 4.381695 2.960594 4.661856 27 H 3.564198 5.219153 5.892013 4.665745 6.274909 28 C 2.202893 4.089702 4.877177 3.981973 4.957082 29 H 3.093901 3.740063 4.692607 3.650751 4.307928 30 H 2.440153 5.167088 5.959433 5.068075 5.948336 11 12 13 14 15 11 H 0.000000 12 H 1.770110 0.000000 13 C 2.181419 2.171657 0.000000 14 H 2.477588 2.548900 1.103903 0.000000 15 H 2.551407 3.087642 1.106949 1.770492 0.000000 16 C 3.479764 2.728256 1.535720 2.180062 2.176693 17 H 3.878957 2.730345 2.186866 2.425674 3.078042 18 H 4.325184 3.797818 2.180209 2.616209 2.412659 19 C 5.436111 5.290040 5.303709 6.401602 5.150266 20 H 6.301039 5.958534 6.192034 7.282556 6.142550 21 H 4.939153 4.992717 5.247359 6.305152 5.108196 22 C 6.199026 6.333388 5.854372 6.938026 5.417003 23 H 6.479389 6.842743 6.429953 7.486038 5.914812 24 H 7.196868 7.177578 6.695661 7.783128 6.295159 25 C 5.823923 6.101559 5.106250 6.125187 4.474919 26 H 5.047704 5.598661 4.541195 5.514113 3.796748 27 H 6.765232 7.139539 5.986688 6.950043 5.247788 28 C 5.716864 5.649582 4.473707 5.457738 3.996827 29 H 5.033620 5.062156 3.586921 4.498942 3.028721 30 H 6.721838 6.613165 5.301499 6.206992 4.796698 16 17 18 19 20 16 C 0.000000 17 H 1.108107 0.000000 18 H 1.111417 1.769732 0.000000 19 C 5.098320 5.867246 5.578990 0.000000 20 H 5.835772 6.489476 6.338377 1.103280 0.000000 21 H 5.328564 6.079283 5.943243 1.102482 1.772019 22 C 5.698555 6.623048 5.917575 1.574051 2.208306 23 H 6.489868 7.439896 6.750251 2.197945 2.753326 24 H 6.340887 7.216422 6.474539 2.186457 2.331911 25 C 4.984262 6.017167 4.971005 2.645421 3.506142 26 H 4.743676 5.817917 4.806888 2.958707 3.985355 27 H 5.869544 6.920054 5.705494 3.569720 4.302192 28 C 3.950633 4.925127 3.759328 3.151472 3.900613 29 H 3.176828 4.219041 2.879703 3.766281 4.639678 30 H 4.637099 5.552859 4.223264 4.027197 4.625767 21 22 23 24 25 21 H 0.000000 22 C 2.220846 0.000000 23 H 2.375063 1.102166 0.000000 24 H 3.033230 1.105738 1.771092 0.000000 25 C 3.213433 1.557623 2.179169 2.177373 0.000000 26 H 3.169316 2.174692 2.445041 3.072994 1.104678 27 H 4.139373 2.177934 2.518541 2.443043 1.101726 28 C 3.917792 2.648992 3.574293 2.968276 1.576948 29 H 4.331537 3.451369 4.258843 3.967070 2.208978 30 H 4.886616 3.307475 4.208767 3.313325 2.227957 26 27 28 29 30 26 H 0.000000 27 H 1.776436 0.000000 28 C 2.184396 2.198908 0.000000 29 H 2.298617 2.831603 1.102290 0.000000 30 H 2.986277 2.352194 1.100618 1.770258 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): 1.7510908 0.6518248 0.5866842 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 415.7780684659 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.825444853236E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=1.18D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.57D-08 Max=1.86D-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 -0.000105493 -0.003155293 0.000163098 2 6 0.000732632 -0.002052663 0.001577835 3 6 -0.002310937 -0.001761392 -0.001324168 4 1 -0.000056291 -0.000440019 -0.000482048 5 6 0.006840632 0.001206385 0.000627985 6 1 0.000965513 0.000484213 -0.000315102 7 6 0.001675645 -0.002004140 -0.000307610 8 1 0.000268144 -0.000170820 -0.000037437 9 1 0.000196829 -0.000268240 -0.000014097 10 6 0.000914449 0.001159973 -0.000922070 11 1 0.000232180 0.000158187 -0.000101446 12 1 0.000081813 0.000233752 -0.000105072 13 6 -0.002291167 0.001358233 -0.000448610 14 1 -0.000208557 0.000289950 -0.000093128 15 1 -0.000172743 -0.000060297 0.000023082 16 6 -0.005017280 0.001750889 0.000827978 17 1 -0.000383088 0.000531801 0.000131260 18 1 -0.000785868 0.000049715 0.000216084 19 6 -0.001287569 0.000529986 0.000386592 20 1 -0.000043171 0.000127825 -0.000038070 21 1 -0.000301921 -0.000027928 0.000079305 22 6 -0.001221948 0.002206435 -0.001190633 23 1 -0.000354181 0.000243517 -0.000178148 24 1 0.000063415 0.000388396 -0.000206900 25 6 0.000343001 -0.000031389 -0.000005619 26 1 -0.000040802 -0.000164027 -0.000030434 27 1 0.000095345 0.000047268 0.000051495 28 6 0.002031324 -0.000594908 0.001380983 29 1 0.000041001 0.000037156 0.000376121 30 1 0.000099090 -0.000072566 -0.000041227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840632 RMS 0.001259225 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 = 0.003426298 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 2.10438 # 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 -0.530969 0.393771 0.555339 2 6 0 0.881961 0.342196 0.844873 3 6 0 -1.171367 -0.747572 0.942576 4 1 0 -0.752210 -1.418257 1.694166 5 6 0 1.415337 -0.945714 0.878176 6 1 0 2.211284 -1.214513 1.561296 7 6 0 -1.228369 1.495145 -0.187975 8 1 0 -1.176863 2.430119 0.404780 9 1 0 -0.697745 1.703404 -1.138036 10 6 0 -2.700496 1.134827 -0.472004 11 1 0 -3.103744 1.787193 -1.266012 12 1 0 -3.311029 1.329023 0.431129 13 6 0 -2.837607 -0.341928 -0.872391 14 1 0 -3.874348 -0.566246 -1.177955 15 1 0 -2.200029 -0.549357 -1.753166 16 6 0 -2.419688 -1.243931 0.298107 17 1 0 -3.239675 -1.325781 1.038898 18 1 0 -2.239017 -2.277692 -0.067695 19 6 0 1.971453 1.337319 0.610562 20 1 0 2.537979 1.594806 1.521493 21 1 0 1.574082 2.281152 0.202511 22 6 0 2.920422 0.631158 -0.428811 23 1 0 3.347099 1.391158 -1.103348 24 1 0 3.767945 0.188264 0.126324 25 6 0 2.254957 -0.485770 -1.287500 26 1 0 1.553063 -0.008732 -1.994567 27 1 0 3.034303 -0.983596 -1.886220 28 6 0 1.454453 -1.575799 -0.475607 29 1 0 0.470347 -1.742523 -0.943422 30 1 0 1.978449 -2.543430 -0.476548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443213 0.000000 3 C 1.364817 2.326649 0.000000 4 H 2.151586 2.547745 1.091054 0.000000 5 C 2.384649 1.394385 2.595081 2.363767 0.000000 6 H 3.334439 2.168802 3.470328 2.973460 1.082792 7 C 1.500636 2.617167 2.512205 3.501014 3.752819 8 H 2.141625 2.965107 3.222883 4.080789 4.282505 9 H 2.147201 2.877549 3.249700 4.215342 3.943102 10 C 2.512258 3.898259 2.807614 3.873803 4.805384 11 H 3.446464 4.736001 3.877754 4.956539 5.699861 12 H 2.935789 4.327376 3.025224 3.961107 5.264296 13 C 2.810736 4.153577 2.496999 3.477726 4.638595 14 H 3.886401 5.247816 3.440295 4.326979 5.687920 15 H 3.000740 4.128358 2.892137 3.838654 4.489090 16 C 2.513064 3.703463 1.489972 2.181709 3.890093 17 H 3.244653 4.450582 2.149768 2.573988 4.673266 18 H 3.231456 4.175775 2.121742 2.460362 4.002891 19 C 2.674968 1.494043 3.786070 4.023150 2.364978 20 H 3.434296 2.183860 4.425057 4.464719 2.851040 21 H 2.849199 2.156667 4.154318 4.617607 3.300664 22 C 3.596804 2.420969 4.530379 4.711195 2.541657 23 H 4.334216 3.312520 5.401528 5.702914 3.622031 24 H 4.325153 2.978072 5.093021 5.046864 2.717711 25 C 3.454132 2.667895 4.096520 4.336233 2.367840 26 H 3.317713 2.938699 4.073722 4.572505 3.024823 27 H 4.535362 3.721447 5.073998 5.229319 3.203806 28 C 2.980597 2.397941 3.097117 3.098726 1.493743 29 H 2.795115 2.777315 2.691122 2.925178 2.201392 30 H 3.998640 3.357868 3.893631 3.665312 2.169118 6 7 8 9 10 6 H 0.000000 7 C 4.715232 0.000000 8 H 5.108856 1.108236 0.000000 9 H 4.925758 1.107949 1.771426 0.000000 10 C 5.811995 1.541966 2.183572 2.185838 0.000000 11 H 6.727068 2.182771 2.630166 2.410857 1.103920 12 H 6.184076 2.179073 2.401619 3.071107 1.107300 13 C 5.672348 2.536318 3.474691 2.972030 1.536202 14 H 6.705122 3.497227 4.331244 3.904319 2.184020 15 H 5.557677 2.752078 3.818491 2.776720 2.174469 16 C 4.800251 3.026228 3.880030 3.703293 2.516031 17 H 5.477065 3.675349 4.331752 4.514024 2.937367 18 H 4.856865 3.907707 4.849215 4.401167 3.467234 19 C 2.733726 3.301732 3.338930 3.211889 4.800006 20 H 2.828531 4.137342 3.967978 4.189845 5.623810 21 H 3.804208 2.936668 2.762390 2.700381 4.476722 22 C 2.805335 4.244637 4.551799 3.839771 5.643603 23 H 3.896142 4.667293 4.880585 4.057026 6.085860 24 H 2.539709 5.173961 5.436411 4.882278 6.564655 25 C 2.940853 4.155302 4.810780 3.678759 5.277109 26 H 3.811997 3.641674 4.376912 2.954860 4.660332 27 H 3.551908 5.215224 5.885239 4.659177 6.275001 28 C 2.202793 4.087905 4.873016 3.977932 4.960958 29 H 3.095685 3.733474 4.684216 3.643724 4.307623 30 H 2.443981 5.164983 5.955579 5.063120 5.951648 11 12 13 14 15 11 H 0.000000 12 H 1.770078 0.000000 13 C 2.181496 2.171491 0.000000 14 H 2.477955 2.549220 1.103866 0.000000 15 H 2.552153 3.087681 1.106931 1.770450 0.000000 16 C 3.478809 2.726220 1.535685 2.180378 2.176787 17 H 3.875782 2.724418 2.186926 2.427784 3.078850 18 H 4.325159 3.795580 2.180143 2.614580 2.414430 19 C 5.429691 5.285536 5.305288 6.402792 5.152477 20 H 6.295732 5.955706 6.195042 7.285266 6.145694 21 H 4.927739 4.982281 5.243945 6.300694 5.106894 22 C 6.190953 6.329099 5.856496 6.940020 5.419091 23 H 6.465035 6.832946 6.427092 7.482398 5.912570 24 H 7.191334 7.176776 6.701630 7.789420 6.300261 25 C 5.820867 6.101423 5.111478 6.130811 4.479709 26 H 5.044006 5.597588 4.544038 5.516744 3.799507 27 H 6.762954 7.140137 5.993239 6.957390 5.253999 28 C 5.719407 5.654201 4.483487 5.468876 4.005120 29 H 5.033596 5.061876 3.592947 4.507217 3.034838 30 H 6.723558 6.618032 5.310150 6.217432 4.802683 16 17 18 19 20 16 C 0.000000 17 H 1.108084 0.000000 18 H 1.111357 1.769746 0.000000 19 C 5.103195 5.867830 5.590742 0.000000 20 H 5.842394 6.491843 6.351492 1.103199 0.000000 21 H 5.327808 6.073036 5.949436 1.102375 1.771972 22 C 5.706237 6.628014 5.933938 1.574642 2.208748 23 H 6.493350 7.440199 6.762967 2.198360 2.754258 24 H 6.353542 7.227162 6.496320 2.186823 2.331882 25 C 4.994123 6.025672 4.989460 2.647011 3.507042 26 H 4.750244 5.822960 4.820880 2.962026 3.987991 27 H 5.880908 6.930816 5.726222 3.570744 4.301977 28 C 3.964561 4.938733 3.781636 3.151715 3.900664 29 H 3.184696 4.227000 2.897233 3.762128 4.635588 30 H 4.651064 5.568489 4.245562 4.030145 4.629282 21 22 23 24 25 21 H 0.000000 22 C 2.221188 0.000000 23 H 2.375067 1.102113 0.000000 24 H 3.032988 1.105724 1.770920 0.000000 25 C 3.215522 1.558114 2.179345 2.177695 0.000000 26 H 3.173509 2.175022 2.443875 3.072895 1.104609 27 H 4.141693 2.178174 2.519957 2.441684 1.101670 28 C 3.917936 2.649889 3.574772 2.970940 1.577384 29 H 4.326817 3.449935 4.256904 3.968179 2.209672 30 H 4.888888 3.311738 4.212726 3.320829 2.228916 26 27 28 29 30 26 H 0.000000 27 H 1.776561 0.000000 28 C 2.184642 2.199194 0.000000 29 H 2.298523 2.835262 1.102321 0.000000 30 H 2.984967 2.352676 1.100401 1.770253 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): 1.7518503 0.6506994 0.5858999 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 415.6981061725 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000067 0.000339 -0.000167 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) = 0.818647490003E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 -0.000027077 -0.003120072 0.000144620 2 6 0.000668624 -0.001966528 0.001457908 3 6 -0.002059113 -0.001924004 -0.001361510 4 1 -0.000068177 -0.000427437 -0.000446237 5 6 0.006155813 0.000987758 0.000677593 6 1 0.000846420 0.000426299 -0.000254910 7 6 0.001733597 -0.001994492 -0.000272689 8 1 0.000275264 -0.000169721 -0.000036053 9 1 0.000202075 -0.000269348 -0.000011682 10 6 0.001009113 0.001202583 -0.000906317 11 1 0.000245673 0.000157256 -0.000105509 12 1 0.000087753 0.000245173 -0.000108160 13 6 -0.002236728 0.001399736 -0.000354748 14 1 -0.000207029 0.000294426 -0.000073121 15 1 -0.000179834 -0.000058889 0.000024362 16 6 -0.004837054 0.001764857 0.000855470 17 1 -0.000353830 0.000549422 0.000142252 18 1 -0.000795920 0.000054780 0.000220960 19 6 -0.001362649 0.000536648 0.000295381 20 1 -0.000052040 0.000124296 -0.000042760 21 1 -0.000304810 -0.000024349 0.000076777 22 6 -0.001296541 0.002307560 -0.001263155 23 1 -0.000371584 0.000252695 -0.000186418 24 1 0.000059914 0.000406933 -0.000215927 25 6 0.000371924 0.000016992 0.000008517 26 1 -0.000042456 -0.000168288 -0.000029321 27 1 0.000099842 0.000057282 0.000050155 28 6 0.002214039 -0.000599264 0.001383220 29 1 0.000077096 -0.000004518 0.000346006 30 1 0.000147695 -0.000057787 -0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155813 RMS 0.001210880 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 = 0.003156712 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 2.27972 # 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 -0.530997 0.387331 0.555605 2 6 0 0.883270 0.338224 0.847762 3 6 0 -1.175379 -0.751611 0.939707 4 1 0 -0.753665 -1.428981 1.683891 5 6 0 1.427387 -0.943883 0.879604 6 1 0 2.231525 -1.204926 1.556317 7 6 0 -1.224726 1.491041 -0.188512 8 1 0 -1.170004 2.426010 0.403946 9 1 0 -0.692688 1.696813 -1.138343 10 6 0 -2.698320 1.137354 -0.473857 11 1 0 -3.097596 1.791118 -1.268720 12 1 0 -3.308861 1.335200 0.428499 13 6 0 -2.842169 -0.338994 -0.873026 14 1 0 -3.879526 -0.558984 -1.179531 15 1 0 -2.204459 -0.550809 -1.752637 16 6 0 -2.429498 -1.240245 0.299886 17 1 0 -3.248455 -1.312135 1.042847 18 1 0 -2.258573 -2.276810 -0.062403 19 6 0 1.968563 1.338429 0.611099 20 1 0 2.536641 1.597822 1.520437 21 1 0 1.566485 2.280710 0.204331 22 6 0 2.917651 0.636016 -0.431483 23 1 0 3.337848 1.397660 -1.108161 24 1 0 3.769567 0.198367 0.121054 25 6 0 2.255752 -0.485690 -1.287467 26 1 0 1.551913 -0.012877 -1.995344 27 1 0 3.036837 -0.982088 -1.885026 28 6 0 1.459201 -1.577058 -0.472761 29 1 0 0.472494 -1.743162 -0.935375 30 1 0 1.982705 -2.544736 -0.476597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444964 0.000000 3 C 1.363800 2.331143 0.000000 4 H 2.149790 2.549839 1.091092 0.000000 5 C 2.390057 1.393153 2.610550 2.374696 0.000000 6 H 3.341891 2.168214 3.491804 2.996303 1.082923 7 C 1.501049 2.616582 2.510937 3.500617 3.755453 8 H 2.141855 2.961715 3.222474 4.083203 4.281222 9 H 2.147173 2.876460 3.247471 4.211806 3.942094 10 C 2.513885 3.900394 2.808150 3.876034 4.815066 11 H 3.447638 4.736844 3.877827 4.957919 5.707100 12 H 2.937880 4.329400 3.027847 3.968089 5.275392 13 C 2.812481 4.159162 2.496887 3.476743 4.654751 14 H 3.888297 5.253487 3.441030 4.327480 5.705393 15 H 3.001427 4.133585 2.889298 3.832194 4.502611 16 C 2.513703 3.710278 1.490285 2.181629 3.911453 17 H 3.241938 4.453414 2.149993 2.578481 4.693160 18 H 3.234826 4.187837 2.122208 2.456238 4.031175 19 C 2.674971 1.494751 3.789541 4.027401 2.360914 20 H 3.436073 2.184654 4.431272 4.473742 2.846292 21 H 2.847404 2.157322 4.153741 4.618874 3.297475 22 C 3.595743 2.421540 4.534156 4.713553 2.536911 23 H 4.330918 3.312551 5.402069 5.703151 3.617167 24 H 4.326592 2.979660 5.101484 5.054735 2.714027 25 C 3.453267 2.668660 4.099229 4.333054 2.364810 26 H 3.317533 2.941701 4.074110 4.567035 3.024500 27 H 4.534472 3.721453 5.076909 5.225398 3.199214 28 C 2.979472 2.396620 3.101200 3.093518 1.493591 29 H 2.787295 2.771368 2.685999 2.909077 2.201094 30 H 3.997644 3.357699 3.898040 3.660648 2.170344 6 7 8 9 10 6 H 0.000000 7 C 4.717874 0.000000 8 H 5.107059 1.108227 0.000000 9 H 4.922632 1.107965 1.771501 0.000000 10 C 5.823337 1.542075 2.183329 2.185657 0.000000 11 H 6.734734 2.182782 2.629927 2.410285 1.103918 12 H 6.198394 2.179130 2.401079 3.070850 1.107316 13 C 5.691565 2.536476 3.474485 2.972402 1.536110 14 H 6.726592 3.497525 4.331177 3.904645 2.184212 15 H 5.572701 2.752366 3.818691 2.777520 2.174643 16 C 4.827525 3.024886 3.877961 3.702881 2.514741 17 H 5.505027 3.670085 4.324568 4.510356 2.933094 18 H 4.891847 3.909149 4.849637 4.404467 3.466870 19 C 2.726030 3.295416 3.328114 3.204879 4.795556 20 H 2.819536 4.132770 3.958745 4.184194 5.620859 21 H 3.797341 2.927245 2.747604 2.692132 4.467188 22 C 2.794850 4.236672 4.539928 3.828772 5.638464 23 H 3.885466 4.655272 4.864637 4.041736 6.074984 24 H 2.528792 5.168153 5.426028 4.872694 6.562712 25 C 2.933427 4.150771 4.803611 3.671356 5.276274 26 H 3.807512 3.638150 4.371909 2.948851 4.658587 27 H 3.541331 5.211090 5.878098 4.652248 6.274988 28 C 2.202754 4.086257 4.868869 3.973897 4.965181 29 H 3.097162 3.728060 4.676919 3.637619 4.308647 30 H 2.447395 5.163149 5.951743 5.058298 5.955653 11 12 13 14 15 11 H 0.000000 12 H 1.770041 0.000000 13 C 2.181558 2.171335 0.000000 14 H 2.478376 2.549382 1.103834 0.000000 15 H 2.552742 3.087732 1.106912 1.770414 0.000000 16 C 3.477937 2.724471 1.535667 2.180682 2.176882 17 H 3.872503 2.718356 2.186925 2.429908 3.079655 18 H 4.325182 3.793509 2.180097 2.612736 2.416381 19 C 5.422602 5.280583 5.306554 6.403645 5.154666 20 H 6.289784 5.952411 6.197703 7.287581 6.148793 21 H 4.915611 4.971241 5.240208 6.295869 5.105609 22 C 6.182105 6.324388 5.858424 6.941845 5.421256 23 H 6.449459 6.822314 6.423696 7.478237 5.910081 24 H 7.185141 7.175727 6.707608 7.795750 6.305630 25 C 5.817434 6.101237 5.116843 6.136665 4.484875 26 H 5.039872 5.596378 4.546857 5.519448 3.802448 27 H 6.760309 7.140736 6.000036 6.965115 5.260677 28 C 5.722111 5.659323 4.493862 5.480694 4.014184 29 H 5.034659 5.063112 3.600356 4.516854 3.042318 30 H 6.725812 6.623728 5.319950 6.229212 4.810028 16 17 18 19 20 16 C 0.000000 17 H 1.108084 0.000000 18 H 1.111277 1.769757 0.000000 19 C 5.107774 5.867637 5.602878 0.000000 20 H 5.848667 6.493326 6.364922 1.103128 0.000000 21 H 5.326738 6.065912 5.955939 1.102280 1.771912 22 C 5.713778 6.632481 5.950973 1.575160 2.209125 23 H 6.496416 7.439705 6.776081 2.198705 2.755272 24 H 6.366317 7.237676 6.519098 2.187122 2.331706 25 C 5.004060 6.034042 5.008795 2.648479 3.507742 26 H 4.756695 5.827710 4.835438 2.965328 3.990583 27 H 5.892479 6.941633 5.748011 3.571646 4.301548 28 C 3.978996 4.952704 3.805245 3.151867 3.900459 29 H 3.193799 4.236107 2.916434 3.758458 4.631834 30 H 4.666065 5.585074 4.269869 4.032649 4.632039 21 22 23 24 25 21 H 0.000000 22 C 2.221470 0.000000 23 H 2.374897 1.102071 0.000000 24 H 3.032599 1.105710 1.770777 0.000000 25 C 3.217689 1.558539 2.179470 2.177959 0.000000 26 H 3.177943 2.175308 2.442596 3.072744 1.104550 27 H 4.144056 2.178361 2.521375 2.440231 1.101627 28 C 3.918206 2.650751 3.575192 2.973642 1.577759 29 H 4.322880 3.448650 4.254982 3.969417 2.210252 30 H 4.890995 3.315621 4.216370 3.327864 2.229739 26 27 28 29 30 26 H 0.000000 27 H 1.776666 0.000000 28 C 2.184838 2.199413 0.000000 29 H 2.298383 2.838473 1.102358 0.000000 30 H 2.983703 2.353027 1.100214 1.770236 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): 1.7524660 0.6496400 0.5851479 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 415.6199253367 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000077 0.000352 -0.000150 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) = 0.812096033379E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=9.72D-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 0.000032736 -0.003071591 0.000109274 2 6 0.000605402 -0.001892953 0.001332378 3 6 -0.001838537 -0.002037158 -0.001386170 4 1 -0.000074696 -0.000415183 -0.000417149 5 6 0.005531213 0.000785662 0.000723584 6 1 0.000740800 0.000374192 -0.000200083 7 6 0.001774665 -0.001964433 -0.000247294 8 1 0.000279986 -0.000167684 -0.000034158 9 1 0.000205175 -0.000266936 -0.000009937 10 6 0.001089905 0.001236425 -0.000886108 11 1 0.000255888 0.000154836 -0.000108644 12 1 0.000093318 0.000254435 -0.000110149 13 6 -0.002171745 0.001430197 -0.000259031 14 1 -0.000204148 0.000296858 -0.000053698 15 1 -0.000185189 -0.000057086 0.000026060 16 6 -0.004641291 0.001767663 0.000881261 17 1 -0.000324250 0.000558596 0.000150546 18 1 -0.000796273 0.000061042 0.000224021 19 6 -0.001431193 0.000534169 0.000220717 20 1 -0.000060451 0.000119472 -0.000045851 21 1 -0.000306376 -0.000021341 0.000075408 22 6 -0.001367108 0.002382780 -0.001315204 23 1 -0.000386104 0.000259002 -0.000191664 24 1 0.000054785 0.000421023 -0.000222339 25 6 0.000391654 0.000061757 0.000022456 26 1 -0.000044409 -0.000171230 -0.000027307 27 1 0.000102984 0.000067028 0.000048225 28 6 0.002371267 -0.000611506 0.001375300 29 1 0.000109552 -0.000043671 0.000316809 30 1 0.000192438 -0.000044365 0.000008748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531213 RMS 0.001166669 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 = 0.003007521 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 2.45507 # 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 -0.530908 0.380788 0.555791 2 6 0 0.884488 0.334256 0.850483 3 6 0 -1.179086 -0.755992 0.936704 4 1 0 -0.755318 -1.439729 1.673892 5 6 0 1.438604 -0.942404 0.881178 6 1 0 2.249826 -1.196190 1.552345 7 6 0 -1.220886 1.486877 -0.189024 8 1 0 -1.162813 2.421825 0.403137 9 1 0 -0.687398 1.690091 -1.138628 10 6 0 -2.695913 1.140033 -0.475728 11 1 0 -3.091018 1.795111 -1.271599 12 1 0 -3.306491 1.341805 0.425749 13 6 0 -2.846745 -0.335904 -0.873480 14 1 0 -3.884804 -0.551432 -1.180681 15 1 0 -2.209156 -0.552267 -1.752048 16 6 0 -2.439223 -1.236432 0.301778 17 1 0 -3.256852 -1.297872 1.047161 18 1 0 -2.278712 -2.275810 -0.056901 19 6 0 1.965433 1.339564 0.611514 20 1 0 2.535047 1.600806 1.519287 21 1 0 1.558597 2.280328 0.206192 22 6 0 2.914637 0.641177 -0.434338 23 1 0 3.327954 1.404540 -1.113260 24 1 0 3.771131 0.209115 0.115485 25 6 0 2.256606 -0.485519 -1.287404 26 1 0 1.550656 -0.017218 -1.996099 27 1 0 3.039529 -0.980290 -1.883850 28 6 0 1.464424 -1.578395 -0.469838 29 1 0 0.475524 -1.744771 -0.927738 30 1 0 1.988175 -2.545748 -0.476092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446498 0.000000 3 C 1.362901 2.335469 0.000000 4 H 2.148207 2.552252 1.091110 0.000000 5 C 2.394930 1.392066 2.624906 2.385167 0.000000 6 H 3.348502 2.167723 3.511442 3.017444 1.083030 7 C 1.501416 2.615666 2.509875 3.500319 3.757608 8 H 2.142064 2.957956 3.222341 4.085642 4.279478 9 H 2.147049 2.875009 3.245317 4.208403 3.940752 10 C 2.515498 3.902228 2.809028 3.878395 4.824102 11 H 3.448742 4.737296 3.878172 4.959395 5.713660 12 H 2.940122 4.331265 3.031118 3.975333 5.285919 13 C 2.814171 4.164524 2.496863 3.475860 4.670212 14 H 3.890114 5.258918 3.441813 4.327973 5.722132 15 H 3.002203 4.138807 2.886509 3.826003 4.515776 16 C 2.514276 3.716879 1.490603 2.181643 3.931882 17 H 3.238845 4.455696 2.150104 2.582749 4.711817 18 H 3.238475 4.200193 2.122798 2.452633 4.059113 19 C 2.674710 1.495390 3.792770 4.031823 2.357466 20 H 3.437565 2.185358 4.437193 4.482773 2.842057 21 H 2.845436 2.157945 4.153047 4.620299 3.294845 22 C 3.594432 2.422079 4.537665 4.716288 2.533176 23 H 4.327196 3.312449 5.402191 5.703612 3.613250 24 H 4.327919 2.981374 5.109842 5.063206 2.711635 25 C 3.452259 2.669326 4.101682 4.330297 2.362333 26 H 3.317147 2.944544 4.074140 4.561786 3.024441 27 H 4.533476 3.721399 5.079621 5.222019 3.195274 28 C 2.978534 2.395372 3.105295 3.089023 1.493451 29 H 2.780605 2.766166 2.681709 2.894219 2.200793 30 H 3.996896 3.357432 3.902660 3.656837 2.171387 6 7 8 9 10 6 H 0.000000 7 C 4.719857 0.000000 8 H 5.104588 1.108221 0.000000 9 H 4.919272 1.107995 1.771579 0.000000 10 C 5.833639 1.542143 2.183069 2.185436 0.000000 11 H 6.741451 2.182744 2.629731 2.409585 1.103923 12 H 6.211545 2.179160 2.400481 3.070541 1.107330 13 C 5.709619 2.536618 3.474254 2.972833 1.536016 14 H 6.746765 3.497792 4.331047 3.905074 2.184370 15 H 5.587143 2.752786 3.819015 2.778525 2.174811 16 C 4.853114 3.023515 3.875866 3.702458 2.513561 17 H 5.530737 3.664443 4.316933 4.506406 2.928690 18 H 4.925739 3.910788 4.850220 4.408036 3.466620 19 C 2.719576 3.288645 3.316720 3.197401 4.790621 20 H 2.811696 4.127752 3.948928 4.178113 5.617414 21 H 3.791583 2.917411 2.732194 2.683545 4.457145 22 C 2.786539 4.228231 4.527436 3.817185 5.632836 23 H 3.877062 4.642514 4.847817 4.025573 6.063282 24 H 2.520679 5.161941 5.415038 4.862568 6.560396 25 C 2.927332 4.146051 4.796146 3.663684 5.275290 26 H 3.803980 3.634456 4.366714 2.942626 4.656620 27 H 3.532376 5.206773 5.870637 4.645027 6.274860 28 C 2.202762 4.084806 4.864795 3.969965 4.969738 29 H 3.098370 3.723849 4.670749 3.632511 4.310965 30 H 2.450372 5.161641 5.947987 5.053709 5.960340 11 12 13 14 15 11 H 0.000000 12 H 1.770001 0.000000 13 C 2.181603 2.171190 0.000000 14 H 2.478835 2.549394 1.103808 0.000000 15 H 2.553174 3.087790 1.106895 1.770384 0.000000 16 C 3.477154 2.723018 1.535661 2.180967 2.176973 17 H 3.869198 2.712289 2.186878 2.432032 3.080449 18 H 4.325243 3.791624 2.180068 2.610727 2.418463 19 C 5.414917 5.275196 5.307490 6.404147 5.156805 20 H 6.283264 5.948652 6.199989 7.289475 6.151814 21 H 4.902879 4.959648 5.236163 6.290700 5.104337 22 C 6.172557 6.319261 5.860124 6.943468 5.423460 23 H 6.432793 6.810899 6.419778 7.473571 5.907346 24 H 7.178334 7.174397 6.713522 7.802040 6.311197 25 C 5.813657 6.100988 5.122296 6.142692 4.490365 26 H 5.035333 5.595013 4.549613 5.522185 3.805526 27 H 6.757315 7.141312 6.007021 6.973146 5.267758 28 C 5.724982 5.664916 4.504763 5.493105 4.023952 29 H 5.036787 5.065818 3.609061 4.527748 3.051075 30 H 6.728602 6.630223 5.330833 6.242245 4.818674 16 17 18 19 20 16 C 0.000000 17 H 1.108102 0.000000 18 H 1.111180 1.769767 0.000000 19 C 5.112013 5.866696 5.615200 0.000000 20 H 5.854537 6.493946 6.378463 1.103068 0.000000 21 H 5.325345 6.057995 5.962596 1.102197 1.771841 22 C 5.721109 6.636417 5.968429 1.575608 2.209440 23 H 6.499030 7.438423 6.789372 2.198985 2.756361 24 H 6.379091 7.247867 6.542566 2.187351 2.331388 25 C 5.013998 6.042213 5.028756 2.649830 3.508247 26 H 4.762967 5.832122 4.850339 2.968593 3.993115 27 H 5.904176 6.952417 5.770598 3.572429 4.300918 28 C 3.993844 4.966934 3.829879 3.151955 3.900022 29 H 3.204039 4.246243 2.937036 3.755295 4.628439 30 H 4.682012 5.602482 4.295918 4.034731 4.634061 21 22 23 24 25 21 H 0.000000 22 C 2.221697 0.000000 23 H 2.374570 1.102039 0.000000 24 H 3.032071 1.105696 1.770667 0.000000 25 C 3.219931 1.558901 2.179550 2.178164 0.000000 26 H 3.182588 2.175552 2.441227 3.072543 1.104500 27 H 4.146452 2.178495 2.522779 2.438701 1.101596 28 C 3.918626 2.651580 3.575561 2.976355 1.578082 29 H 4.319753 3.447530 4.253109 3.970769 2.210730 30 H 4.892960 3.319122 4.219689 3.334392 2.230432 26 27 28 29 30 26 H 0.000000 27 H 1.776752 0.000000 28 C 2.184990 2.199572 0.000000 29 H 2.298204 2.841250 1.102396 0.000000 30 H 2.982500 2.353251 1.100057 1.770215 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): 1.7529426 0.6486513 0.5844304 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 415.5441738278 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.805764896836E-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 0.000076795 -0.003012244 0.000061501 2 6 0.000544354 -0.001831589 0.001206824 3 6 -0.001648871 -0.002107537 -0.001400277 4 1 -0.000077512 -0.000402836 -0.000393388 5 6 0.004979008 0.000605317 0.000762476 6 1 0.000649631 0.000329100 -0.000152228 7 6 0.001799391 -0.001918410 -0.000231101 8 1 0.000282420 -0.000164880 -0.000032037 9 1 0.000206266 -0.000261707 -0.000008899 10 6 0.001155346 0.001261687 -0.000862941 11 1 0.000262891 0.000151278 -0.000110879 12 1 0.000098351 0.000261553 -0.000111131 13 6 -0.002101522 0.001450905 -0.000165277 14 1 -0.000200330 0.000297545 -0.000035417 15 1 -0.000189091 -0.000054968 0.000028024 16 6 -0.004438903 0.001761181 0.000903921 17 1 -0.000295390 0.000560655 0.000156472 18 1 -0.000788814 0.000067855 0.000225307 19 6 -0.001491841 0.000523727 0.000163177 20 1 -0.000068275 0.000113583 -0.000047334 21 1 -0.000306634 -0.000018901 0.000075170 22 6 -0.001432280 0.002432990 -0.001347511 23 1 -0.000397770 0.000262572 -0.000194181 24 1 0.000048509 0.000430906 -0.000226347 25 6 0.000402506 0.000101053 0.000035968 26 1 -0.000046669 -0.000173031 -0.000024453 27 1 0.000104786 0.000076251 0.000045764 28 6 0.002503436 -0.000630326 0.001360141 29 1 0.000138011 -0.000079213 0.000289888 30 1 0.000232203 -0.000032517 0.000028770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979008 RMS 0.001126795 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 = 0.002969436 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 2.63043 # 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 -0.530727 0.374180 0.555867 2 6 0 0.885612 0.330282 0.853018 3 6 0 -1.182521 -0.760636 0.933587 4 1 0 -0.757089 -1.450466 1.664114 5 6 0 1.449051 -0.941253 0.882882 6 1 0 2.266387 -1.188221 1.549300 7 6 0 -1.216884 1.482694 -0.189525 8 1 0 -1.155355 2.417592 0.402360 9 1 0 -0.681930 1.683319 -1.138904 10 6 0 -2.693300 1.142845 -0.477607 11 1 0 -3.084087 1.799136 -1.274624 12 1 0 -3.303929 1.348785 0.422907 13 6 0 -2.851312 -0.332677 -0.873746 14 1 0 -3.890150 -0.543640 -1.181407 15 1 0 -2.214086 -0.553716 -1.751392 16 6 0 -2.448812 -1.232515 0.303773 17 1 0 -3.264827 -1.283169 1.051782 18 1 0 -2.299220 -2.274663 -0.051233 19 6 0 1.962077 1.340706 0.611833 20 1 0 2.533203 1.603719 1.518080 21 1 0 1.550463 2.279995 0.208120 22 6 0 2.911388 0.646589 -0.437335 23 1 0 3.317483 1.411727 -1.118579 24 1 0 3.772599 0.220407 0.109673 25 6 0 2.257503 -0.485265 -1.287309 26 1 0 1.549285 -0.021726 -1.996807 27 1 0 3.042345 -0.978203 -1.882710 28 6 0 1.470082 -1.579822 -0.466857 29 1 0 0.479371 -1.747308 -0.920506 30 1 0 1.994786 -2.546494 -0.475087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447841 0.000000 3 C 1.362100 2.339609 0.000000 4 H 2.146808 2.554879 1.091113 0.000000 5 C 2.399339 1.391100 2.638251 2.395136 0.000000 6 H 3.354378 2.167302 3.529433 3.036998 1.083117 7 C 1.501740 2.614467 2.509002 3.500117 3.759360 8 H 2.142255 2.953896 3.222433 4.088094 4.277344 9 H 2.146847 2.873264 3.243258 4.205135 3.939172 10 C 2.517069 3.903772 2.810189 3.880869 4.832543 11 H 3.449760 4.737394 3.878735 4.960949 5.719607 12 H 2.942478 4.332966 3.034934 3.982812 5.295911 13 C 2.815768 4.169632 2.496891 3.475048 4.685000 14 H 3.891816 5.264079 3.442607 4.328440 5.738158 15 H 3.003021 4.143976 2.883757 3.820037 4.528594 16 C 2.514770 3.723223 1.490915 2.181733 3.951397 17 H 3.235435 4.457452 2.150118 2.586830 4.729279 18 H 3.242299 4.212667 2.123479 2.449466 4.086574 19 C 2.674206 1.495962 3.795742 4.036310 2.354570 20 H 3.438792 2.185979 4.442794 4.491703 2.838265 21 H 2.843310 2.158541 4.152222 4.621802 3.292724 22 C 3.592884 2.422566 4.540903 4.719264 2.530345 23 H 4.323077 3.312206 5.401905 5.704179 3.610180 24 H 4.329128 2.983174 5.118056 5.072097 2.710384 25 C 3.451111 2.669869 4.103897 4.327849 2.360349 26 H 3.316525 2.947180 4.073814 4.556644 3.024597 27 H 4.532378 3.721269 5.082161 5.219070 3.191935 28 C 2.977806 2.394196 3.109439 3.085136 1.493321 29 H 2.775011 2.761667 2.678259 2.880488 2.200503 30 H 3.996426 3.357078 3.907548 3.653803 2.172258 6 7 8 9 10 6 H 0.000000 7 C 4.721279 0.000000 8 H 5.101536 1.108218 0.000000 9 H 4.915765 1.108037 1.771660 0.000000 10 C 5.843006 1.542172 2.182796 2.185186 0.000000 11 H 6.747327 2.182665 2.629596 2.408774 1.103933 12 H 6.223630 2.179166 2.399821 3.070186 1.107341 13 C 5.726600 2.536747 3.474003 2.973342 1.535923 14 H 6.765736 3.498030 4.330857 3.905615 2.184494 15 H 5.601054 2.753327 3.819454 2.779743 2.174970 16 C 4.877130 3.022143 3.873762 3.702063 2.512501 17 H 5.554356 3.658540 4.308974 4.502278 2.924246 18 H 4.958510 3.912583 4.850920 4.411833 3.466475 19 C 2.714207 3.281482 3.304836 3.189551 4.785245 20 H 2.804834 4.122343 3.938614 4.171688 5.613512 21 H 3.786797 2.907236 2.716268 2.674710 4.446669 22 C 2.780157 4.219372 4.514413 3.805120 5.626759 23 H 3.870673 4.629109 4.830247 4.008675 6.050839 24 H 2.515041 5.155368 5.403518 4.851998 6.557716 25 C 2.922426 4.141178 4.788439 3.655823 5.274164 26 H 3.801292 3.630597 4.361347 2.936238 4.654430 27 H 3.524899 5.202299 5.862905 4.637582 6.274614 28 C 2.202803 4.083589 4.860841 3.966218 4.974614 29 H 3.099346 3.720823 4.665693 3.628431 4.314508 30 H 2.452919 5.160497 5.944363 5.049434 5.965684 11 12 13 14 15 11 H 0.000000 12 H 1.769961 0.000000 13 C 2.181631 2.171057 0.000000 14 H 2.479320 2.549265 1.103787 0.000000 15 H 2.553453 3.087855 1.106877 1.770360 0.000000 16 C 3.476466 2.721861 1.535665 2.181230 2.177055 17 H 3.865932 2.706325 2.186798 2.434145 3.081224 18 H 4.325336 3.789937 2.180055 2.608599 2.420629 19 C 5.406723 5.269400 5.308094 6.404298 5.158876 20 H 6.276252 5.944452 6.201892 7.290943 6.154732 21 H 4.889664 4.947566 5.231837 6.285219 5.103081 22 C 6.162397 6.313735 5.861580 6.944869 5.425676 23 H 6.415180 6.798767 6.415365 7.468425 5.904377 24 H 7.170970 7.172768 6.719316 7.808225 6.316900 25 C 5.809581 6.100664 5.127797 6.148842 4.496128 26 H 5.030429 5.593478 4.552275 5.524918 3.808701 27 H 6.754002 7.141844 6.014142 6.981415 5.275178 28 C 5.728027 5.670943 4.516123 5.506028 4.034355 29 H 5.039930 5.069902 3.618952 4.539779 3.061003 30 H 6.731918 6.637467 5.342713 6.256420 4.828533 16 17 18 19 20 16 C 0.000000 17 H 1.108135 0.000000 18 H 1.111071 1.769773 0.000000 19 C 5.115888 5.865049 5.627539 0.000000 20 H 5.859969 6.493744 6.391940 1.103016 0.000000 21 H 5.323634 6.049374 5.969274 1.102123 1.771757 22 C 5.728177 6.639809 5.986085 1.575989 2.209699 23 H 6.501173 7.436379 6.802650 2.199203 2.757522 24 H 6.391761 7.257663 6.566448 2.187515 2.330936 25 C 5.023875 6.050134 5.049113 2.651072 3.508571 26 H 4.769010 5.836163 4.865385 2.971804 3.995572 27 H 5.915927 6.963093 5.793741 3.573103 4.300107 28 C 4.009018 4.981328 3.855280 3.152002 3.899376 29 H 3.215296 4.257272 2.958767 3.752641 4.625399 30 H 4.698801 5.620574 4.323428 4.036433 4.635394 21 22 23 24 25 21 H 0.000000 22 C 2.221878 0.000000 23 H 2.374105 1.102017 0.000000 24 H 3.031416 1.105683 1.770587 0.000000 25 C 3.222247 1.559203 2.179589 2.178313 0.000000 26 H 3.187417 2.175758 2.439794 3.072298 1.104459 27 H 4.148872 2.178580 2.524156 2.437115 1.101576 28 C 3.919215 2.652384 3.575891 2.979059 1.578362 29 H 4.317431 3.446579 4.251308 3.972219 2.211120 30 H 4.894813 3.322253 4.222692 3.340405 2.231007 26 27 28 29 30 26 H 0.000000 27 H 1.776822 0.000000 28 C 2.185105 2.199681 0.000000 29 H 2.297993 2.843624 1.102433 0.000000 30 H 2.981369 2.353364 1.099926 1.770193 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): 1.7532901 0.6477343 0.5837473 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 415.4712505442 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.799630956824E-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 0.000108307 -0.002944407 0.000005828 2 6 0.000486591 -0.001780720 0.001085445 3 6 -0.001487859 -0.002142480 -0.001405732 4 1 -0.000077983 -0.000390194 -0.000373637 5 6 0.004501513 0.000449000 0.000792257 6 1 0.000572385 0.000291181 -0.000111795 7 6 0.001809021 -0.001861083 -0.000223061 8 1 0.000282777 -0.000161490 -0.000029910 9 1 0.000205558 -0.000254425 -0.000008532 10 6 0.001205118 0.001278722 -0.000837886 11 1 0.000266923 0.000146908 -0.000112255 12 1 0.000102733 0.000266622 -0.000111224 13 6 -0.002030133 0.001463171 -0.000076417 14 1 -0.000195946 0.000296757 -0.000018595 15 1 -0.000191838 -0.000052577 0.000030046 16 6 -0.004236264 0.001747319 0.000922250 17 1 -0.000267950 0.000556973 0.000160376 18 1 -0.000775354 0.000074771 0.000224996 19 6 -0.001543278 0.000506767 0.000121810 20 1 -0.000075348 0.000106889 -0.000047359 21 1 -0.000305614 -0.000016965 0.000075916 22 6 -0.001490752 0.002460291 -0.001362169 23 1 -0.000406724 0.000263657 -0.000194373 24 1 0.000041532 0.000436997 -0.000228283 25 6 0.000405443 0.000133951 0.000048848 26 1 -0.000049179 -0.000173848 -0.000020889 27 1 0.000105339 0.000084745 0.000042859 28 6 0.002611986 -0.000653677 0.001340150 29 1 0.000162484 -0.000110609 0.000265929 30 1 0.000266512 -0.000022247 0.000045408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501513 RMS 0.001090816 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 = 0.003010055 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 2.80580 # 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 -0.530476 0.367539 0.555813 2 6 0 0.886641 0.326293 0.855361 3 6 0 -1.185719 -0.765470 0.930376 4 1 0 -0.758926 -1.461156 1.654515 5 6 0 1.458812 -0.940399 0.884697 6 1 0 2.281431 -1.180913 1.547077 7 6 0 -1.212755 1.478525 -0.190031 8 1 0 -1.147686 2.413333 0.401616 9 1 0 -0.676336 1.676559 -1.139186 10 6 0 -2.690513 1.145771 -0.479484 11 1 0 -3.076877 1.803161 -1.277772 12 1 0 -3.301189 1.356089 0.419998 13 6 0 -2.855855 -0.329335 -0.873826 14 1 0 -3.895538 -0.535656 -1.181720 15 1 0 -2.219222 -0.555145 -1.750668 16 6 0 -2.458232 -1.228516 0.305863 17 1 0 -3.272358 -1.268180 1.056653 18 1 0 -2.319919 -2.273348 -0.045441 19 6 0 1.958515 1.341838 0.612084 20 1 0 2.531122 1.606529 1.516854 21 1 0 1.542128 2.279702 0.210137 22 6 0 2.907915 0.652203 -0.440438 23 1 0 3.306497 1.419153 -1.124054 24 1 0 3.773943 0.232148 0.103672 25 6 0 2.258424 -0.484936 -1.287182 26 1 0 1.547790 -0.026372 -1.997444 27 1 0 3.045252 -0.975838 -1.881623 28 6 0 1.476132 -1.581347 -0.463833 29 1 0 0.483956 -1.750713 -0.913652 30 1 0 2.002450 -2.547006 -0.473642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449017 0.000000 3 C 1.361378 2.343555 0.000000 4 H 2.145567 2.557638 1.091104 0.000000 5 C 2.403359 1.390234 2.650704 2.404614 0.000000 6 H 3.359632 2.166929 3.545989 3.055135 1.083188 7 C 1.502025 2.613034 2.508298 3.500005 3.760785 8 H 2.142428 2.949595 3.222704 4.090545 4.274895 9 H 2.146586 2.871295 3.241306 4.202004 3.937440 10 C 2.518580 3.905047 2.811575 3.883432 4.840455 11 H 3.450682 4.737180 3.879468 4.962557 5.725022 12 H 2.944916 4.334506 3.039196 3.990489 5.305414 13 C 2.817249 4.174471 2.496941 3.474282 4.699165 14 H 3.893382 5.268955 3.443383 4.328870 5.753518 15 H 3.003842 4.149061 2.881035 3.814261 4.541091 16 C 2.515176 3.729284 1.491214 2.181885 3.970050 17 H 3.231770 4.458715 2.150053 2.590757 4.745627 18 H 3.246213 4.225116 2.124224 2.446672 4.113480 19 C 2.673480 1.496471 3.798454 4.040781 2.352153 20 H 3.439778 2.186525 4.448060 4.500450 2.834839 21 H 2.841046 2.159116 4.151260 4.623321 3.291053 22 C 3.591111 2.422985 4.543871 4.722375 2.528292 23 H 4.318588 3.311817 5.401228 5.704760 3.607840 24 H 4.330217 2.985031 5.126102 5.081268 2.710110 25 C 3.449827 2.670276 4.105896 4.325620 2.358789 26 H 3.315641 2.949574 4.073140 4.551521 3.024913 27 H 4.531179 3.721052 5.084556 5.216471 3.189134 28 C 2.977299 2.393087 3.113667 3.081774 1.493201 29 H 2.770449 2.757810 2.675622 2.867765 2.200230 30 H 3.996256 3.356654 3.912743 3.651482 2.172973 6 7 8 9 10 6 H 0.000000 7 C 4.722234 0.000000 8 H 5.097993 1.108218 0.000000 9 H 4.912183 1.108087 1.771744 0.000000 10 C 5.851550 1.542167 2.182514 2.184915 0.000000 11 H 6.752477 2.182550 2.629531 2.407869 1.103949 12 H 6.234768 2.179147 2.399099 3.069789 1.107351 13 C 5.742618 2.536870 3.473733 2.973941 1.535832 14 H 6.783630 3.498242 4.330609 3.906272 2.184586 15 H 5.614498 2.753975 3.819997 2.781171 2.175118 16 C 4.899723 3.020794 3.871662 3.701727 2.511566 17 H 5.576083 3.652475 4.300795 4.498058 2.919831 18 H 4.990185 3.914495 4.851698 4.415814 3.466426 19 C 2.709752 3.273992 3.292549 3.181419 4.779479 20 H 2.798766 4.116607 3.927890 4.165002 5.609201 21 H 3.782835 2.896791 2.699929 2.665715 4.435834 22 C 2.775430 4.210158 4.500948 3.792679 5.620279 23 H 3.866011 4.615145 4.812049 3.991172 6.037744 24 H 2.511524 5.148482 5.391546 4.841074 6.554691 25 C 2.918551 4.136182 4.780543 3.647847 5.272909 26 H 3.799319 3.626577 4.355828 2.929730 4.652025 27 H 3.518731 5.197692 5.854946 4.629972 6.274251 28 C 2.202865 4.082633 4.857046 3.962723 4.979794 29 H 3.100125 3.718929 4.661702 3.625374 4.319187 30 H 2.455066 5.159736 5.940908 5.045527 5.971644 11 12 13 14 15 11 H 0.000000 12 H 1.769919 0.000000 13 C 2.181642 2.170935 0.000000 14 H 2.479817 2.549010 1.103770 0.000000 15 H 2.553588 3.087921 1.106861 1.770343 0.000000 16 C 3.475873 2.720990 1.535675 2.181469 2.177125 17 H 3.862757 2.700546 2.186699 2.436238 3.081974 18 H 4.325455 3.788449 2.180055 2.606393 2.422842 19 C 5.398106 5.263229 5.308380 6.404111 5.160874 20 H 6.268832 5.939837 6.203421 7.291997 6.157540 21 H 4.876082 4.935060 5.227265 6.279467 5.101849 22 C 6.151713 6.307834 5.862788 6.946040 5.427884 23 H 6.396762 6.785985 6.410492 7.462835 5.901193 24 H 7.163114 7.170829 6.724952 7.814262 6.322692 25 C 5.805249 6.100257 5.133315 6.155075 4.502118 26 H 5.025203 5.591764 4.554820 5.527621 3.811939 27 H 6.750402 7.142314 6.021352 6.989863 5.282880 28 C 5.731255 5.677366 4.527884 5.519390 4.045328 29 H 5.044020 5.075250 3.629908 4.552822 3.071994 30 H 6.735736 6.645399 5.355495 6.271615 4.839506 16 17 18 19 20 16 C 0.000000 17 H 1.108178 0.000000 18 H 1.110954 1.769778 0.000000 19 C 5.119389 5.862752 5.639761 0.000000 20 H 5.864950 6.492774 6.405217 1.102973 0.000000 21 H 5.321620 6.040143 5.975868 1.102057 1.771661 22 C 5.734945 6.642659 6.003758 1.576312 2.209909 23 H 6.502839 7.433611 6.815756 2.199366 2.758751 24 H 6.404250 7.267015 6.590515 2.187618 2.330367 25 C 5.033642 6.057770 5.069671 2.652218 3.508733 26 H 4.774787 5.839813 4.880409 2.974950 3.997949 27 H 5.927670 6.973601 5.817229 3.573681 4.299139 28 C 4.024443 4.995809 3.881227 3.152031 3.898548 29 H 3.227441 4.269055 2.981384 3.750475 4.622696 30 H 4.716325 5.639219 4.352139 4.037801 4.636099 21 22 23 24 25 21 H 0.000000 22 C 2.222021 0.000000 23 H 2.373523 1.102003 0.000000 24 H 3.030646 1.105670 1.770535 0.000000 25 C 3.224635 1.559454 2.179592 2.178412 0.000000 26 H 3.192401 2.175930 2.438320 3.072015 1.104425 27 H 4.151312 2.178622 2.525498 2.435491 1.101564 28 C 3.919986 2.653167 3.576189 2.981737 1.578607 29 H 4.315886 3.445796 4.249595 3.973751 2.211437 30 H 4.896587 3.325042 4.225398 3.345919 2.231480 26 27 28 29 30 26 H 0.000000 27 H 1.776877 0.000000 28 C 2.185187 2.199751 0.000000 29 H 2.297760 2.845635 1.102468 0.000000 30 H 2.980315 2.353383 1.099820 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): 1.7535213 0.6468866 0.5830968 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 415.4013201549 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000088 0.000374 -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) = 0.793675573271E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=9.11D-08 Max=8.78D-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 0.000130222 -0.002870289 -0.000053707 2 6 0.000433003 -0.001738014 0.000971093 3 6 -0.001352224 -0.002149086 -0.001404169 4 1 -0.000077113 -0.000377207 -0.000356809 5 6 0.004094377 0.000316762 0.000812421 6 1 0.000507673 0.000259911 -0.000078442 7 6 0.001805241 -0.001796742 -0.000221734 8 1 0.000281330 -0.000157693 -0.000027949 9 1 0.000203299 -0.000245806 -0.000008761 10 6 0.001239822 0.001288019 -0.000811662 11 1 0.000268318 0.000141997 -0.000112824 12 1 0.000106410 0.000269782 -0.000110546 13 6 -0.001960447 0.001468276 0.000005548 14 1 -0.000191281 0.000294750 -0.000003373 15 1 -0.000193717 -0.000049964 0.000031957 16 6 -0.004037567 0.001727798 0.000935453 17 1 -0.000242310 0.000548864 0.000162582 18 1 -0.000757478 0.000081460 0.000223297 19 6 -0.001584507 0.000484783 0.000094679 20 1 -0.000081520 0.000099630 -0.000046162 21 1 -0.000303349 -0.000015459 0.000077450 22 6 -0.001541518 0.002467445 -0.001362017 23 1 -0.000413178 0.000262578 -0.000192698 24 1 0.000034241 0.000439789 -0.000228526 25 6 0.000401809 0.000160347 0.000060924 26 1 -0.000051835 -0.000173838 -0.000016782 27 1 0.000104784 0.000092378 0.000039609 28 6 0.002698914 -0.000679289 0.001317105 29 1 0.000183207 -0.000137753 0.000245092 30 1 0.000295395 -0.000013428 0.000058951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094377 RMS 0.001058014 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 = 0.003092198 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.98117 # 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 -0.530170 0.360891 0.555617 2 6 0 0.887578 0.322282 0.857514 3 6 0 -1.188713 -0.770434 0.927088 4 1 0 -0.760796 -1.471766 1.645063 5 6 0 1.467977 -0.939806 0.886604 6 1 0 2.295180 -1.174159 1.545567 7 6 0 -1.208531 1.474393 -0.190555 8 1 0 -1.139860 2.409066 0.400902 9 1 0 -0.670664 1.669859 -1.139489 10 6 0 -2.687582 1.148794 -0.481352 11 1 0 -3.069457 1.807165 -1.281020 12 1 0 -3.298285 1.363669 0.417043 13 6 0 -2.860368 -0.325893 -0.873725 14 1 0 -3.900952 -0.527515 -1.181640 15 1 0 -2.224545 -0.556543 -1.749876 16 6 0 -2.467462 -1.224453 0.308036 17 1 0 -3.279440 -1.253030 1.061725 18 1 0 -2.340669 -2.271854 -0.039560 19 6 0 1.954766 1.342946 0.612293 20 1 0 2.528822 1.609209 1.515638 21 1 0 1.533633 2.279441 0.212263 22 6 0 2.904232 0.657972 -0.443613 23 1 0 3.295059 1.426754 -1.129634 24 1 0 3.775143 0.244253 0.097523 25 6 0 2.259357 -0.484544 -1.287024 26 1 0 1.546167 -0.031134 -1.997991 27 1 0 3.048219 -0.973209 -1.880603 28 6 0 1.482535 -1.582975 -0.460778 29 1 0 0.489203 -1.754913 -0.907134 30 1 0 2.011066 -2.547313 -0.471818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450049 0.000000 3 C 1.360722 2.347307 0.000000 4 H 2.144461 2.560465 1.091085 0.000000 5 C 2.407064 1.389451 2.662391 2.413643 0.000000 6 H 3.364369 2.166586 3.561323 3.072045 1.083245 7 C 1.502276 2.611414 2.507741 3.499973 3.761957 8 H 2.142587 2.945109 3.223116 4.092979 4.272196 9 H 2.146280 2.869164 3.239466 4.199007 3.935630 10 C 2.520025 3.906079 2.813138 3.886062 4.847909 11 H 3.451510 4.736700 3.880328 4.964197 5.729986 12 H 2.947411 4.335892 3.043819 3.998321 5.314484 13 C 2.818602 4.179045 2.496993 3.473546 4.712772 14 H 3.894805 5.273550 3.444124 4.329254 5.768277 15 H 3.004645 4.154049 2.878339 3.808649 4.553310 16 C 2.515495 3.735052 1.491496 2.182089 3.987913 17 H 3.227905 4.459524 2.149923 2.594551 4.760961 18 H 3.250152 4.237436 2.125011 2.444196 4.139797 19 C 2.672555 1.496923 3.800912 4.045182 2.350142 20 H 3.440548 2.187005 4.452994 4.508963 2.831705 21 H 2.838663 2.159677 4.150165 4.624810 3.289771 22 C 3.589128 2.423327 4.546577 4.725546 2.526895 23 H 4.313758 3.311280 5.400180 5.705289 3.606112 24 H 4.331187 2.986923 5.133969 5.090614 2.710657 25 C 3.448412 2.670541 4.107701 4.323548 2.357584 26 H 3.314479 2.951702 4.072126 4.546354 3.025340 27 H 4.529884 3.720745 5.086829 5.214161 3.186802 28 C 2.977021 2.392043 3.118005 3.078874 1.493089 29 H 2.766837 2.754527 2.673755 2.855937 2.199975 30 H 3.996392 3.356176 3.918267 3.649822 2.173553 6 7 8 9 10 6 H 0.000000 7 C 4.722810 0.000000 8 H 5.094042 1.108220 0.000000 9 H 4.908583 1.108144 1.771829 0.000000 10 C 5.859388 1.542132 2.182224 2.184631 0.000000 11 H 6.757012 2.182406 2.629541 2.406884 1.103969 12 H 6.245077 2.179107 2.398315 3.069355 1.107358 13 C 5.757795 2.536989 3.473445 2.974636 1.535745 14 H 6.800578 3.498431 4.330309 3.907044 2.184647 15 H 5.627549 2.754717 3.820631 2.782801 2.175255 16 C 4.921055 3.019481 3.869575 3.701466 2.510754 17 H 5.596134 3.646327 4.292485 4.493810 2.915500 18 H 5.020823 3.916491 4.852521 4.419939 3.466462 19 C 2.706048 3.266235 3.279941 3.173090 4.773380 20 H 2.793317 4.110605 3.916840 4.158135 5.604536 21 H 3.779550 2.886144 2.683273 2.656642 4.424717 22 C 2.772090 4.200643 4.487117 3.779953 5.613441 23 H 3.862797 4.600702 4.793327 3.973179 6.024079 24 H 2.509783 5.141327 5.379193 4.829881 6.551344 25 C 2.915548 4.131092 4.772500 3.639813 5.271538 26 H 3.797937 3.622402 4.350173 2.923139 4.649415 27 H 3.513699 5.192969 5.846799 4.622244 6.273772 28 C 2.202939 4.081955 4.853436 3.959526 4.985265 29 H 3.100736 3.718091 4.658704 3.623305 4.324901 30 H 2.456850 5.159363 5.937648 5.042023 5.978176 11 12 13 14 15 11 H 0.000000 12 H 1.769878 0.000000 13 C 2.181637 2.170823 0.000000 14 H 2.480321 2.548641 1.103757 0.000000 15 H 2.553589 3.087989 1.106847 1.770333 0.000000 16 C 3.475370 2.720390 1.535690 2.181685 2.177181 17 H 3.859706 2.695010 2.186589 2.438306 3.082694 18 H 4.325592 3.787154 2.180065 2.604141 2.425069 19 C 5.389151 5.256720 5.308370 6.403613 5.162804 20 H 6.261086 5.934844 6.204599 7.292660 6.160240 21 H 4.862239 4.922195 5.222488 6.273491 5.100656 22 C 6.140591 6.301584 5.863753 6.946985 5.430076 23 H 6.377671 6.772620 6.405196 7.456839 5.897812 24 H 7.154832 7.168583 6.730409 7.820123 6.328540 25 C 5.800709 6.099764 5.138830 6.161361 4.508302 26 H 5.019698 5.589864 4.557236 5.530274 3.815217 27 H 6.746549 7.142709 6.028616 6.998441 5.290816 28 C 5.734673 5.684147 4.539999 5.533135 4.056819 29 H 5.048985 5.081739 3.641818 4.566763 3.083948 30 H 6.740029 6.653951 5.369088 6.287717 4.851494 16 17 18 19 20 16 C 0.000000 17 H 1.108229 0.000000 18 H 1.110832 1.769780 0.000000 19 C 5.122520 5.859863 5.651766 0.000000 20 H 5.869480 6.491098 6.418196 1.102936 0.000000 21 H 5.319324 6.030390 5.982300 1.101998 1.771552 22 C 5.741394 6.644981 6.021307 1.576583 2.210080 23 H 6.504033 7.430164 6.828572 2.199482 2.760050 24 H 6.416505 7.275898 6.614586 2.187667 2.329695 25 C 5.043263 6.065102 5.090274 2.653282 3.508751 26 H 4.780271 5.843062 4.895281 2.978025 4.000241 27 H 5.939360 6.983900 5.840893 3.574177 4.298036 28 C 4.040061 5.010318 3.907540 3.152062 3.897560 29 H 3.240355 4.281468 3.004678 3.748768 4.620301 30 H 4.734485 5.658301 4.381817 4.038884 4.636241 21 22 23 24 25 21 H 0.000000 22 C 2.222134 0.000000 23 H 2.372843 1.101996 0.000000 24 H 3.029773 1.105657 1.770509 0.000000 25 C 3.227096 1.559663 2.179566 2.178468 0.000000 26 H 3.197520 2.176074 2.436822 3.071701 1.104398 27 H 4.153768 2.178629 2.526798 2.433847 1.101559 28 C 3.920950 2.653933 3.576462 2.984378 1.578824 29 H 4.315077 3.445175 4.247980 3.975349 2.211696 30 H 4.898312 3.327521 4.227833 3.350964 2.231866 26 27 28 29 30 26 H 0.000000 27 H 1.776920 0.000000 28 C 2.185242 2.199791 0.000000 29 H 2.297510 2.847325 1.102499 0.000000 30 H 2.979344 2.353331 1.099734 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): 1.7536504 0.6461036 0.5824758 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 415.3343569783 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.787884868167E-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=8.79D-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 0.000145044 -0.002791828 -0.000113853 2 6 0.000384147 -0.001701050 0.000865414 3 6 -0.001238343 -0.002133709 -0.001396917 4 1 -0.000075589 -0.000363930 -0.000342070 5 6 0.003749588 0.000207137 0.000823524 6 1 0.000453730 0.000234430 -0.000051383 7 6 0.001789938 -0.001728947 -0.000225637 8 1 0.000278368 -0.000153647 -0.000026267 9 1 0.000199746 -0.000236458 -0.000009488 10 6 0.001260679 0.001290180 -0.000784702 11 1 0.000267458 0.000136762 -0.000112642 12 1 0.000109370 0.000271205 -0.000109209 13 6 -0.001894260 0.001467368 0.000079451 14 1 -0.000186551 0.000291751 0.000010246 15 1 -0.000194976 -0.000047171 0.000033623 16 6 -0.003845325 0.001704042 0.000943146 17 1 -0.000218616 0.000537463 0.000163366 18 1 -0.000736486 0.000087725 0.000220427 19 6 -0.001614950 0.000459118 0.000079405 20 1 -0.000086679 0.000092012 -0.000044016 21 1 -0.000299888 -0.000014303 0.000079565 22 6 -0.001583942 0.002457456 -0.001350082 23 1 -0.000417384 0.000259675 -0.000189586 24 1 0.000026938 0.000439787 -0.000227453 25 6 0.000393047 0.000180650 0.000072050 26 1 -0.000054514 -0.000173128 -0.000012305 27 1 0.000103282 0.000099072 0.000036120 28 6 0.002766445 -0.000704998 0.001292256 29 1 0.000200537 -0.000160798 0.000227210 30 1 0.000319184 -0.000005867 0.000069807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003845325 RMS 0.001027637 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 = 0.003189069 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.15656 # 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 -0.529823 0.354254 0.555273 2 6 0 0.888429 0.318243 0.859483 3 6 0 -1.191535 -0.775480 0.923734 4 1 0 -0.762684 -1.482270 1.635735 5 6 0 1.476633 -0.939436 0.888582 6 1 0 2.307839 -1.167856 1.544662 7 6 0 -1.204239 1.470311 -0.191108 8 1 0 -1.131921 2.404801 0.400213 9 1 0 -0.664953 1.663245 -1.139826 10 6 0 -2.684535 1.151898 -0.483206 11 1 0 -3.061885 1.811130 -1.284344 12 1 0 -3.295233 1.371478 0.414061 13 6 0 -2.864851 -0.322365 -0.873454 14 1 0 -3.906385 -0.519250 -1.181191 15 1 0 -2.230040 -0.557901 -1.749023 16 6 0 -2.476494 -1.220338 0.310279 17 1 0 -3.286082 -1.237815 1.066955 18 1 0 -2.361367 -2.270170 -0.033620 19 6 0 1.950854 1.344020 0.612484 20 1 0 2.526322 1.611742 1.514460 21 1 0 1.525018 2.279202 0.214515 22 6 0 2.900356 0.663858 -0.446836 23 1 0 3.283220 1.434477 -1.135278 24 1 0 3.776191 0.256651 0.091259 25 6 0 2.260289 -0.484100 -1.286836 26 1 0 1.544413 -0.035993 -1.998431 27 1 0 3.051219 -0.970333 -1.879659 28 6 0 1.489256 -1.584707 -0.457697 29 1 0 0.495043 -1.759835 -0.900907 30 1 0 2.020539 -2.547442 -0.469665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450958 0.000000 3 C 1.360119 2.350874 0.000000 4 H 2.143465 2.563316 1.091060 0.000000 5 C 2.410518 1.388736 2.673432 2.422282 0.000000 6 H 3.368685 2.166261 3.575630 3.087922 1.083291 7 C 1.502499 2.609648 2.507311 3.500008 3.762936 8 H 2.142734 2.940488 3.223634 4.095384 4.269307 9 H 2.145944 2.866925 3.237738 4.196136 3.933799 10 C 2.521400 3.906900 2.814838 3.888735 4.854977 11 H 3.452247 4.735998 3.881284 4.965850 5.734576 12 H 2.949946 4.337134 3.048728 4.006266 5.323176 13 C 2.819828 4.183367 2.497035 3.472826 4.725890 14 H 3.896086 5.277877 3.444818 4.329588 5.782508 15 H 3.005419 4.158940 2.875668 3.803180 4.565300 16 C 2.515728 3.740529 1.491759 2.182335 4.005066 17 H 3.223889 4.459921 2.149742 2.598231 4.775385 18 H 3.254067 4.249552 2.125825 2.441991 4.165520 19 C 2.671455 1.497323 3.803126 4.049475 2.348465 20 H 3.441125 2.187425 4.457606 4.517209 2.828794 21 H 2.836180 2.160229 4.148944 4.626243 3.288820 22 C 3.586950 2.423586 4.549036 4.728724 2.526040 23 H 4.308612 3.310600 5.398784 5.705722 3.604889 24 H 4.332042 2.988834 5.141654 5.100062 2.711883 25 C 3.446873 2.670663 4.109333 4.321590 2.356670 26 H 3.313028 2.953552 4.070786 4.541099 3.025830 27 H 4.528498 3.720348 5.089003 5.212095 3.184876 28 C 2.976972 2.391062 3.122474 3.076392 1.492984 29 H 2.764088 2.751751 2.672604 2.844903 2.199738 30 H 3.996834 3.355661 3.924134 3.648785 2.174018 6 7 8 9 10 6 H 0.000000 7 C 4.723083 0.000000 8 H 5.089754 1.108225 0.000000 9 H 4.905008 1.108206 1.771916 0.000000 10 C 5.866627 1.542071 2.181927 2.184340 0.000000 11 H 6.761033 2.182239 2.629627 2.405834 1.103993 12 H 6.254670 2.179049 2.397471 3.068888 1.107365 13 C 5.772250 2.537108 3.473142 2.975426 1.535663 14 H 6.816711 3.498601 4.329961 3.907925 2.184682 15 H 5.640280 2.755543 3.821347 2.784621 2.175379 16 C 4.941284 3.018214 3.867505 3.701289 2.510061 17 H 5.614717 3.640156 4.284111 4.489583 2.911286 18 H 5.050500 3.918539 4.853361 4.424169 3.466572 19 C 2.702946 3.258270 3.267081 3.164639 4.766999 20 H 2.788335 4.104395 3.905539 4.151159 5.599568 21 H 3.776812 2.875358 2.666381 2.647568 4.413385 22 C 2.769895 4.190879 4.472990 3.767019 5.606293 23 H 3.860775 4.585851 4.774173 3.954797 6.009921 24 H 2.509513 5.133944 5.366523 4.818489 6.547706 25 C 2.913274 4.125930 4.764344 3.631768 5.270066 26 H 3.797031 3.618074 4.344391 2.916489 4.646611 27 H 3.509645 5.188148 5.838494 4.614436 6.273183 28 C 2.203017 4.081559 4.850027 3.956654 4.991011 29 H 3.101205 3.718228 4.656621 3.622174 4.331556 30 H 2.458314 5.159373 5.934594 5.038935 5.985234 11 12 13 14 15 11 H 0.000000 12 H 1.769837 0.000000 13 C 2.181617 2.170721 0.000000 14 H 2.480824 2.548173 1.103747 0.000000 15 H 2.553468 3.088054 1.106835 1.770328 0.000000 16 C 3.474954 2.720040 1.535709 2.181879 2.177221 17 H 3.856804 2.689752 2.186475 2.440343 3.083382 18 H 4.325742 3.786044 2.180083 2.601869 2.427287 19 C 5.379934 5.249910 5.308095 6.402835 5.164678 20 H 6.253089 5.929512 6.205454 7.292968 6.162845 21 H 4.848231 4.909033 5.217546 6.267334 5.099520 22 C 6.129108 6.295014 5.864491 6.947715 5.432251 23 H 6.358021 6.758732 6.399517 7.450475 5.894259 24 H 7.146185 7.166037 6.735679 7.825798 6.334425 25 C 5.796000 6.099185 5.144328 6.167680 4.514657 26 H 5.013957 5.587779 4.559517 5.532867 3.818519 27 H 6.742475 7.143017 6.035909 7.007110 5.298950 28 C 5.738287 5.691251 4.552430 5.547215 4.068786 29 H 5.054755 5.089249 3.654581 4.581504 3.096776 30 H 6.744767 6.663058 5.383405 6.304622 4.864407 16 17 18 19 20 16 C 0.000000 17 H 1.108285 0.000000 18 H 1.110707 1.769780 0.000000 19 C 5.125297 5.856442 5.663486 0.000000 20 H 5.873576 6.488781 6.430809 1.102905 0.000000 21 H 5.316771 6.020195 5.988518 1.101944 1.771432 22 C 5.747515 6.646799 6.038626 1.576811 2.210219 23 H 6.504766 7.426082 6.841010 2.199557 2.761418 24 H 6.428493 7.284305 6.638526 2.187670 2.328936 25 C 5.052716 6.072121 5.110803 2.654277 3.508644 26 H 4.785448 5.845909 4.909903 2.981025 4.002447 27 H 5.950962 6.993959 5.864600 3.574606 4.296821 28 C 4.055826 5.024814 3.934082 3.152111 3.896434 29 H 3.253930 4.294402 3.028483 3.747486 4.618184 30 H 4.753190 5.677723 4.412268 4.039726 4.635880 21 22 23 24 25 21 H 0.000000 22 C 2.222223 0.000000 23 H 2.372082 1.101994 0.000000 24 H 3.028809 1.105645 1.770505 0.000000 25 C 3.229631 1.559837 2.179517 2.178489 0.000000 26 H 3.202754 2.176194 2.435316 3.071364 1.104376 27 H 4.156240 2.178606 2.528050 2.432199 1.101559 28 C 3.922109 2.654687 3.576715 2.986975 1.579019 29 H 4.314955 3.444706 4.246468 3.977001 2.211908 30 H 4.900014 3.329723 4.230022 3.355576 2.232181 26 27 28 29 30 26 H 0.000000 27 H 1.776953 0.000000 28 C 2.185273 2.199809 0.000000 29 H 2.297252 2.848738 1.102527 0.000000 30 H 2.978456 2.353224 1.099665 1.770150 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): 1.7536924 0.6453794 0.5818806 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 415.2702000615 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000087 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) = 0.782249119246E-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=4.12D-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 0.000154721 -0.002710564 -0.000172152 2 6 0.000340238 -0.001667659 0.000769100 3 6 -0.001142633 -0.002101728 -0.001385115 4 1 -0.000073855 -0.000350471 -0.000328805 5 6 0.003457756 0.000117822 0.000826736 6 1 0.000408742 0.000213772 -0.000029663 7 6 0.001764995 -0.001660451 -0.000233397 8 1 0.000274185 -0.000149466 -0.000024936 9 1 0.000195142 -0.000226848 -0.000010624 10 6 0.001269246 0.001285860 -0.000757253 11 1 0.000264723 0.000131387 -0.000111772 12 1 0.000111646 0.000271078 -0.000107307 13 6 -0.001832523 0.001461437 0.000144845 14 1 -0.000181889 0.000287961 0.000022330 15 1 -0.000195807 -0.000044238 0.000034957 16 6 -0.003660832 0.001677116 0.000945288 17 1 -0.000196854 0.000523695 0.000162961 18 1 -0.000713388 0.000093461 0.000216597 19 6 -0.001634468 0.000430907 0.000073551 20 1 -0.000090758 0.000084195 -0.000041181 21 1 -0.000295303 -0.000013420 0.000082069 22 6 -0.001617746 0.002433238 -0.001329208 23 1 -0.000419598 0.000255263 -0.000185410 24 1 0.000019831 0.000437468 -0.000225400 25 6 0.000380514 0.000195571 0.000082150 26 1 -0.000057108 -0.000171846 -0.000007626 27 1 0.000101002 0.000104806 0.000032485 28 6 0.002816787 -0.000728958 0.001266416 29 1 0.000214872 -0.000180045 0.000211956 30 1 0.000338364 0.000000657 0.000078407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660832 RMS 0.000999020 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 = 0.003286576 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.33195 # 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 -0.529446 0.347642 0.554779 2 6 0 0.889199 0.314174 0.861279 3 6 0 -1.194215 -0.780570 0.920325 4 1 0 -0.764584 -1.492648 1.626515 5 6 0 1.484861 -0.939255 0.890615 6 1 0 2.319584 -1.161916 1.544268 7 6 0 -1.199903 1.466287 -0.191698 8 1 0 -1.123904 2.400547 0.399539 9 1 0 -0.659235 1.656734 -1.140209 10 6 0 -2.681398 1.155069 -0.485043 11 1 0 -3.054211 1.815046 -1.287725 12 1 0 -3.292047 1.379479 0.411069 13 6 0 -2.869310 -0.318762 -0.873025 14 1 0 -3.911834 -0.510882 -1.180395 15 1 0 -2.235702 -0.559212 -1.748117 16 6 0 -2.485324 -1.216181 0.312581 17 1 0 -3.292296 -1.222610 1.072307 18 1 0 -2.381935 -2.268295 -0.027648 19 6 0 1.946801 1.345052 0.612674 20 1 0 2.523649 1.614110 1.513339 21 1 0 1.516320 2.278980 0.216906 22 6 0 2.896301 0.669829 -0.450085 23 1 0 3.271025 1.442279 -1.140953 24 1 0 3.777080 0.269283 0.084905 25 6 0 2.261213 -0.483612 -1.286619 26 1 0 1.542528 -0.040933 -1.998755 27 1 0 3.054231 -0.967226 -1.878802 28 6 0 1.496266 -1.586540 -0.454597 29 1 0 0.501413 -1.765407 -0.894928 30 1 0 2.030779 -2.547415 -0.467229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451762 0.000000 3 C 1.359561 2.354265 0.000000 4 H 2.142563 2.566162 1.091028 0.000000 5 C 2.413777 1.388077 2.683936 2.430596 0.000000 6 H 3.372659 2.165945 3.589083 3.102941 1.083330 7 C 1.502700 2.607772 2.506989 3.500100 3.763774 8 H 2.142872 2.935769 3.224231 4.097749 4.266273 9 H 2.145588 2.864623 3.236117 4.193383 3.931990 10 C 2.522710 3.907537 2.816641 3.891434 4.861722 11 H 3.452902 4.735115 3.882305 4.967497 5.738860 12 H 2.952508 4.338246 3.053858 4.014286 5.331542 13 C 2.820937 4.187458 2.497061 3.472115 4.738591 14 H 3.897235 5.281956 3.445462 4.329872 5.796283 15 H 3.006164 4.163743 2.873025 3.797846 4.577109 16 C 2.515882 3.745726 1.492002 2.182614 4.021590 17 H 3.219762 4.459948 2.149521 2.601806 4.789001 18 H 3.257923 4.261414 2.126653 2.440022 4.190664 19 C 2.670201 1.497677 3.805115 4.053643 2.347061 20 H 3.441535 2.187794 4.461914 4.525177 2.826046 21 H 2.833616 2.160778 4.147608 4.627602 3.288147 22 C 3.584591 2.423763 4.551264 4.731876 2.525627 23 H 4.303174 3.309781 5.397063 5.706033 3.604074 24 H 4.332792 2.990757 5.149164 5.109567 2.713669 25 C 3.445215 2.670646 4.110811 4.319716 2.355988 26 H 3.311283 2.955119 4.069134 4.535727 3.026345 27 H 4.527023 3.719865 5.091095 5.210246 3.183296 28 C 2.977147 2.390141 3.127088 3.074294 1.492885 29 H 2.762118 2.749417 2.672115 2.834576 2.199514 30 H 3.997575 3.355120 3.930348 3.648335 2.174384 6 7 8 9 10 6 H 0.000000 7 C 4.723116 0.000000 8 H 5.085191 1.108232 0.000000 9 H 4.901486 1.108271 1.772005 0.000000 10 C 5.873359 1.541990 2.181625 2.184045 0.000000 11 H 6.764626 2.182055 2.629782 2.404732 1.104020 12 H 6.263644 2.178974 2.396571 3.068392 1.107370 13 C 5.786090 2.537228 3.472824 2.976307 1.535584 14 H 6.832145 3.498755 4.329568 3.908910 2.184692 15 H 5.652759 2.756441 3.822132 2.786614 2.175490 16 C 4.960559 3.016992 3.865456 3.701195 2.509477 17 H 5.632018 3.634004 4.275723 4.485405 2.907214 18 H 5.079299 3.920614 4.854195 4.428469 3.466743 19 C 2.700319 3.250147 3.254032 3.156131 4.760388 20 H 2.783688 4.098030 3.894057 4.144139 5.594351 21 H 3.774506 2.864489 2.649324 2.638558 4.401902 22 C 2.768635 4.180909 4.458621 3.753943 5.598875 23 H 3.859726 4.570652 4.754661 3.936106 5.995335 24 H 2.510451 5.126372 5.353590 4.806955 6.543805 25 C 2.911602 4.120714 4.756104 3.623745 5.268510 26 H 3.796503 3.613598 4.338490 2.909799 4.643629 27 H 3.506426 5.183239 5.830056 4.606573 6.272491 28 C 2.203094 4.081445 4.846824 3.954121 4.997021 29 H 3.101553 3.719255 4.655370 3.621921 4.339063 30 H 2.459499 5.159751 5.931749 5.036263 5.992772 11 12 13 14 15 11 H 0.000000 12 H 1.769798 0.000000 13 C 2.181583 2.170628 0.000000 14 H 2.481326 2.547618 1.103740 0.000000 15 H 2.553237 3.088117 1.106824 1.770328 0.000000 16 C 3.474615 2.719917 1.535730 2.182053 2.177245 17 H 3.854062 2.684791 2.186361 2.442346 3.084036 18 H 4.325901 3.785106 2.180109 2.599599 2.429478 19 C 5.370524 5.242838 5.307589 6.401811 5.166516 20 H 6.244907 5.923881 6.206024 7.292958 6.165375 21 H 4.834139 4.895630 5.212482 6.261041 5.098463 22 C 6.117332 6.288150 5.865020 6.948246 5.434417 23 H 6.337910 6.744377 6.393494 7.443779 5.890556 24 H 7.137229 7.163202 6.740766 7.831286 6.340341 25 C 5.791162 6.098520 5.149806 6.174020 4.521166 26 H 5.008017 5.585511 4.561663 5.535398 3.821839 27 H 6.738210 7.143233 6.043214 7.015845 5.307255 28 C 5.742102 5.698647 4.565150 5.561597 4.081198 29 H 5.061264 5.097673 3.668110 4.596963 3.110407 30 H 6.749919 6.672659 5.398374 6.322240 4.878165 16 17 18 19 20 16 C 0.000000 17 H 1.108345 0.000000 18 H 1.110580 1.769778 0.000000 19 C 5.127738 5.852545 5.674878 0.000000 20 H 5.877260 6.485885 6.443017 1.102880 0.000000 21 H 5.313988 6.009629 5.994490 1.101893 1.771300 22 C 5.753311 6.648138 6.055642 1.577002 2.210333 23 H 6.505054 7.421410 6.853011 2.199598 2.762854 24 H 6.440197 7.292241 6.662239 2.187634 2.328105 25 C 5.061987 6.078825 5.131172 2.655218 3.508430 26 H 4.790311 5.848359 4.924207 2.983949 4.004569 27 H 5.962450 7.003761 5.888247 3.574980 4.295513 28 C 4.071705 5.039266 3.960747 3.152187 3.895183 29 H 3.268076 4.307768 3.052665 3.746594 4.616311 30 H 4.772366 5.697404 4.443331 4.040364 4.635068 21 22 23 24 25 21 H 0.000000 22 C 2.222295 0.000000 23 H 2.371253 1.101996 0.000000 24 H 3.027762 1.105632 1.770519 0.000000 25 C 3.232239 1.559985 2.179448 2.178482 0.000000 26 H 3.208089 2.176295 2.433812 3.071009 1.104359 27 H 4.158728 2.178560 2.529255 2.430557 1.101563 28 C 3.923464 2.655432 3.576954 2.989524 1.579195 29 H 4.315470 3.444379 4.245059 3.978697 2.212084 30 H 4.901714 3.331678 4.231993 3.359792 2.232439 26 27 28 29 30 26 H 0.000000 27 H 1.776979 0.000000 28 C 2.185284 2.199811 0.000000 29 H 2.296991 2.849909 1.102550 0.000000 30 H 2.977653 2.353081 1.099611 1.770149 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): 1.7536614 0.6447072 0.5813072 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 415.2086059240 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000085 0.000383 -0.000060 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) = 0.776761870231E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=5.71D-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 0.000160787 -0.002627686 -0.000226946 2 6 0.000301159 -0.001636039 0.000682157 3 6 -0.001061873 -0.002057562 -0.001369630 4 1 -0.000072163 -0.000336947 -0.000316587 5 6 0.003209600 0.000046182 0.000823493 6 1 0.000371029 0.000197004 -0.000012327 7 6 0.001732180 -0.001593137 -0.000243877 8 1 0.000269037 -0.000145237 -0.000023995 9 1 0.000189708 -0.000217335 -0.000012076 10 6 0.001267205 0.001275771 -0.000729430 11 1 0.000260454 0.000125982 -0.000110275 12 1 0.000113294 0.000269588 -0.000104927 13 6 -0.001775554 0.001451329 0.000201793 14 1 -0.000177384 0.000283541 0.000033003 15 1 -0.000196349 -0.000041200 0.000035914 16 6 -0.003484522 0.001647778 0.000942079 17 1 -0.000176930 0.000508270 0.000161565 18 1 -0.000688954 0.000098616 0.000211988 19 6 -0.001643308 0.000401061 0.000074876 20 1 -0.000093744 0.000076306 -0.000037885 21 1 -0.000289682 -0.000012742 0.000084795 22 6 -0.001642979 0.002397413 -0.001301843 23 1 -0.000420065 0.000249638 -0.000180481 24 1 0.000013064 0.000433249 -0.000222640 25 6 0.000365418 0.000205940 0.000091161 26 1 -0.000059518 -0.000170090 -0.000002883 27 1 0.000098088 0.000109587 0.000028792 28 6 0.002851928 -0.000749790 0.001240123 29 1 0.000226604 -0.000195846 0.000198923 30 1 0.000353468 0.000006357 0.000085141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484522 RMS 0.000971627 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 = 0.003379391 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 3.50735 # 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 -0.529043 0.341064 0.554138 2 6 0 0.889896 0.310074 0.862914 3 6 0 -1.196777 -0.785677 0.916868 4 1 0 -0.766496 -1.502888 1.617390 5 6 0 1.492730 -0.939231 0.892690 6 1 0 2.330567 -1.156261 1.544306 7 6 0 -1.195541 1.462323 -0.192334 8 1 0 -1.115837 2.396307 0.398870 9 1 0 -0.653537 1.650328 -1.140648 10 6 0 -2.678192 1.158293 -0.486858 11 1 0 -3.046477 1.818908 -1.291145 12 1 0 -3.288737 1.387635 0.408079 13 6 0 -2.873750 -0.315093 -0.872449 14 1 0 -3.917300 -0.502431 -1.179275 15 1 0 -2.241529 -0.560469 -1.747165 16 6 0 -2.493956 -1.211989 0.314931 17 1 0 -3.298102 -1.207467 1.077752 18 1 0 -2.402320 -2.266226 -0.021662 19 6 0 1.942628 1.346035 0.612880 20 1 0 2.520827 1.616303 1.512290 21 1 0 1.507570 2.278771 0.219446 22 6 0 2.892082 0.675857 -0.453347 23 1 0 3.258512 1.450121 -1.146637 24 1 0 3.777811 0.282101 0.078476 25 6 0 2.262120 -0.483090 -1.286375 26 1 0 1.540513 -0.045943 -1.998953 27 1 0 3.057236 -0.963908 -1.878036 28 6 0 1.503537 -1.588470 -0.451478 29 1 0 0.508259 -1.771563 -0.889155 30 1 0 2.041709 -2.547246 -0.464547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452478 0.000000 3 C 1.359039 2.357495 0.000000 4 H 2.141739 2.568987 1.090992 0.000000 5 C 2.416887 1.387465 2.693995 2.438647 0.000000 6 H 3.376357 2.165633 3.601828 3.117256 1.083363 7 C 1.502884 2.605816 2.506758 3.500236 3.764511 8 H 2.143002 2.930985 3.224887 4.100067 4.263132 9 H 2.145220 2.862294 3.234594 4.190740 3.930234 10 C 2.523960 3.908019 2.818521 3.894140 4.868198 11 H 3.453486 4.734088 3.883372 4.969126 5.742897 12 H 2.955089 4.339238 3.059158 4.022345 5.339624 13 C 2.821940 4.191343 2.497067 3.471409 4.750938 14 H 3.898267 5.285814 3.446054 4.330106 5.809669 15 H 3.006886 4.168474 2.870418 3.792639 4.588789 16 C 2.515965 3.750655 1.492228 2.182921 4.037558 17 H 3.215557 4.459642 2.149269 2.605285 4.801902 18 H 3.261698 4.272994 2.127486 2.438258 4.215255 19 C 2.668815 1.497991 3.806897 4.057678 2.345878 20 H 3.441802 2.188118 4.465939 4.532867 2.823410 21 H 2.830993 2.161329 4.146171 4.628884 3.287707 22 C 3.582068 2.423859 4.553278 4.734984 2.525572 23 H 4.297467 3.308829 5.395039 5.706207 3.603588 24 H 4.333443 2.992688 5.156508 5.119098 2.715915 25 C 3.443445 2.670497 4.112153 4.317911 2.355494 26 H 3.309247 2.956406 4.067183 4.530223 3.026855 27 H 4.525464 3.719301 5.093121 5.208592 3.182014 28 C 2.977540 2.389278 3.131859 3.072554 1.492788 29 H 2.760849 2.747473 2.672235 2.824882 2.199303 30 H 3.998603 3.354565 3.936905 3.648446 2.174669 6 7 8 9 10 6 H 0.000000 7 C 4.722959 0.000000 8 H 5.080400 1.108242 0.000000 9 H 4.898040 1.108338 1.772095 0.000000 10 C 5.879664 1.541892 2.181317 2.183750 0.000000 11 H 6.767866 2.181858 2.630002 2.403587 1.104049 12 H 6.272081 2.178886 2.395621 3.067872 1.107373 13 C 5.799413 2.537351 3.472492 2.977273 1.535510 14 H 6.846986 3.498897 4.329136 3.909988 2.184682 15 H 5.665051 2.757403 3.822979 2.788763 2.175590 16 C 4.979005 3.015815 3.863426 3.701177 2.508993 17 H 5.648204 3.627900 4.267359 4.481296 2.903294 18 H 5.107299 3.922693 4.855007 4.432805 3.466964 19 C 2.698061 3.241913 3.240846 3.147622 4.753593 20 H 2.779269 4.091558 3.882453 4.137128 5.588932 21 H 3.772535 2.853587 2.632161 2.629673 4.390323 22 C 2.768135 4.170770 4.444056 3.740774 5.591227 23 H 3.859467 4.555155 4.734849 3.917174 5.980379 24 H 2.512381 5.118642 5.340441 4.795326 6.539670 25 C 2.910429 4.115456 4.747797 3.615767 5.266883 26 H 3.796271 3.608979 4.332475 2.903081 4.640484 27 H 3.503922 5.178252 5.821502 4.598674 6.271702 28 C 2.203165 4.081607 4.843827 3.951928 5.003280 29 H 3.101795 3.721091 4.654873 3.622480 4.347341 30 H 2.460440 5.160478 5.929107 5.033994 6.000749 11 12 13 14 15 11 H 0.000000 12 H 1.769760 0.000000 13 C 2.181536 2.170541 0.000000 14 H 2.481826 2.546985 1.103736 0.000000 15 H 2.552906 3.088176 1.106816 1.770332 0.000000 16 C 3.474348 2.720000 1.535753 2.182208 2.177255 17 H 3.851485 2.680132 2.186250 2.444310 3.084657 18 H 4.326065 3.784324 2.180138 2.597345 2.431629 19 C 5.360978 5.235538 5.306887 6.400578 5.168339 20 H 6.236600 5.917990 6.206347 7.292670 6.167853 21 H 4.820032 4.882035 5.207335 6.254656 5.097507 22 C 6.105322 6.281020 5.865360 6.948598 5.436582 23 H 6.317419 6.729601 6.387159 7.436787 5.886727 24 H 7.128011 7.160094 6.745678 7.836591 6.346285 25 C 5.786227 6.097771 5.155262 6.180378 4.527822 26 H 5.001914 5.583065 4.563680 5.537868 3.825177 27 H 6.733782 7.143350 6.050518 7.024626 5.315712 28 C 5.746120 5.706306 4.578138 5.576256 4.094033 29 H 5.068455 5.106910 3.682333 4.613073 3.124782 30 H 6.755457 6.682696 5.413929 6.340496 4.892700 16 17 18 19 20 16 C 0.000000 17 H 1.108407 0.000000 18 H 1.110454 1.769775 0.000000 19 C 5.129867 5.848224 5.685916 0.000000 20 H 5.880558 6.482471 6.454798 1.102859 0.000000 21 H 5.311001 5.998752 6.000198 1.101845 1.771158 22 C 5.758787 6.649026 6.072306 1.577162 2.210429 23 H 6.504914 7.416190 6.864534 2.199611 2.764361 24 H 6.451611 7.299720 6.685658 2.187565 2.327214 25 C 5.071069 6.085219 5.151318 2.656114 3.508120 26 H 4.794859 5.850423 4.938145 2.986799 4.006608 27 H 5.973808 7.013296 5.911760 3.575311 4.294127 28 C 4.087673 5.053656 3.987457 3.152297 3.893820 29 H 3.282719 4.321494 3.077127 3.746056 4.614651 30 H 4.791947 5.717278 4.474876 4.040829 4.633852 21 22 23 24 25 21 H 0.000000 22 C 2.222354 0.000000 23 H 2.370368 1.102001 0.000000 24 H 3.026641 1.105620 1.770549 0.000000 25 C 3.234922 1.560111 2.179364 2.178452 0.000000 26 H 3.213514 2.176380 2.432318 3.070639 1.104347 27 H 4.161233 2.178496 2.530413 2.428931 1.101570 28 C 3.925010 2.656170 3.577180 2.992025 1.579356 29 H 4.316576 3.444184 4.243753 3.980429 2.212233 30 H 4.903427 3.333415 4.233769 3.363649 2.232649 26 27 28 29 30 26 H 0.000000 27 H 1.777000 0.000000 28 C 2.185277 2.199802 0.000000 29 H 2.296730 2.850872 1.102570 0.000000 30 H 2.976931 2.352915 1.099569 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): 1.7535706 0.6440804 0.5807517 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 415.1492900421 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.771419074896E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=4.55D-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=1.36D-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 0.000164285 -0.002544063 -0.000277213 2 6 0.000266657 -0.001604841 0.000604182 3 6 -0.000993219 -0.002004660 -0.001351179 4 1 -0.000070641 -0.000323469 -0.000305117 5 6 0.002996696 -0.000010419 0.000815208 6 1 0.000339131 0.000183310 0.000001477 7 6 0.001693077 -0.001528218 -0.000256171 8 1 0.000263155 -0.000141016 -0.000023459 9 1 0.000183624 -0.000208154 -0.000013774 10 6 0.001256206 0.001260619 -0.000701281 11 1 0.000254953 0.000120634 -0.000108218 12 1 0.000114383 0.000266909 -0.000102139 13 6 -0.001723251 0.001437737 0.000250709 14 1 -0.000173070 0.000278630 0.000042403 15 1 -0.000196691 -0.000038086 0.000036482 16 6 -0.003316308 0.001616500 0.000933880 17 1 -0.000158701 0.000491726 0.000159349 18 1 -0.000663742 0.000103169 0.000206755 19 6 -0.001642039 0.000370284 0.000081443 20 1 -0.000095662 0.000068434 -0.000034318 21 1 -0.000283122 -0.000012213 0.000087610 22 6 -0.001659924 0.002352257 -0.001269966 23 1 -0.000419004 0.000243046 -0.000175032 24 1 0.000006722 0.000427487 -0.000219391 25 6 0.000348717 0.000212536 0.000099090 26 1 -0.000061661 -0.000167937 0.000001806 27 1 0.000094685 0.000113449 0.000025114 28 6 0.002873647 -0.000766500 0.001213664 29 1 0.000236094 -0.000208567 0.000187730 30 1 0.000365002 0.000011418 0.000090353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316308 RMS 0.000945046 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 = 0.003466820 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 3.68275 # 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 -0.528622 0.334526 0.553355 2 6 0 0.890527 0.305943 0.864402 3 6 0 -1.199241 -0.790780 0.913369 4 1 0 -0.768425 -1.512980 1.608351 5 6 0 1.500298 -0.939338 0.894797 6 1 0 2.340909 -1.150829 1.544707 7 6 0 -1.191168 1.458415 -0.193021 8 1 0 -1.107740 2.392083 0.398193 9 1 0 -0.647881 1.644024 -1.141152 10 6 0 -2.674937 1.161561 -0.488649 11 1 0 -3.038717 1.822712 -1.294587 12 1 0 -3.285315 1.395918 0.405105 13 6 0 -2.878182 -0.311363 -0.871740 14 1 0 -3.922788 -0.493908 -1.177851 15 1 0 -2.247521 -0.561665 -1.746178 16 6 0 -2.502397 -1.207766 0.317317 17 1 0 -3.303519 -1.192427 1.083263 18 1 0 -2.422486 -2.263965 -0.015681 19 6 0 1.938356 1.346963 0.613114 20 1 0 2.517882 1.618312 1.511324 21 1 0 1.498797 2.278570 0.222145 22 6 0 2.887713 0.681922 -0.456610 23 1 0 3.245714 1.457974 -1.152313 24 1 0 3.778387 0.295068 0.071984 25 6 0 2.263008 -0.482541 -1.286104 26 1 0 1.538374 -0.051013 -1.999022 27 1 0 3.060218 -0.960394 -1.877365 28 6 0 1.511048 -1.590488 -0.448342 29 1 0 0.515539 -1.778244 -0.883553 30 1 0 2.053258 -2.546948 -0.461650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453118 0.000000 3 C 1.358548 2.360578 0.000000 4 H 2.140981 2.571781 1.090952 0.000000 5 C 2.419882 1.386892 2.703688 2.446493 0.000000 6 H 3.379833 2.165320 3.613985 3.131000 1.083392 7 C 1.503055 2.603804 2.506600 3.500407 3.765178 8 H 2.143127 2.926158 3.225584 4.102333 4.259911 9 H 2.144845 2.859967 3.233160 4.188194 3.928552 10 C 2.525159 3.908371 2.820455 3.896841 4.874453 11 H 3.454007 4.732947 3.884467 4.970726 5.746737 12 H 2.957683 4.340122 3.064585 4.030413 5.347458 13 C 2.822853 4.195047 2.497057 3.470707 4.762991 14 H 3.899197 5.289476 3.446598 4.330293 5.822726 15 H 3.007594 4.173154 2.867852 3.787557 4.600384 16 C 2.515982 3.755336 1.492438 2.183251 4.053036 17 H 3.211299 4.459039 2.148992 2.608673 4.814170 18 H 3.265376 4.284277 2.128318 2.436674 4.239321 19 C 2.667317 1.498271 3.808493 4.061580 2.344870 20 H 3.441946 2.188402 4.469706 4.540288 2.820843 21 H 2.828327 2.161885 4.144648 4.630088 3.287460 22 C 3.579394 2.423878 4.555095 4.738038 2.525808 23 H 4.291509 3.307752 5.392732 5.706237 3.603365 24 H 4.334005 2.994626 5.163698 5.128641 2.718542 25 C 3.441571 2.670223 4.113377 4.316163 2.355148 26 H 3.306923 2.957418 4.064949 4.524578 3.027335 27 H 4.523825 3.718663 5.095092 5.207118 3.180987 28 C 2.978142 2.388471 3.136791 3.071154 1.492694 29 H 2.760212 2.745869 2.672918 2.815762 2.199100 30 H 3.999903 3.354004 3.943799 3.649094 2.174884 6 7 8 9 10 6 H 0.000000 7 C 4.722651 0.000000 8 H 5.075422 1.108255 0.000000 9 H 4.894682 1.108406 1.772186 0.000000 10 C 5.885610 1.541781 2.181004 2.183457 0.000000 11 H 6.770814 2.181650 2.630277 2.402409 1.104080 12 H 6.280049 2.178787 2.394624 3.067332 1.107376 13 C 5.812300 2.537477 3.472148 2.978315 1.535439 14 H 6.861324 3.499028 4.328666 3.911152 2.184653 15 H 5.677211 2.758424 3.823879 2.791051 2.175677 16 C 4.996733 3.014679 3.861414 3.701225 2.508598 17 H 5.663412 3.621863 4.259046 4.477264 2.899532 18 H 5.134571 3.924756 4.855783 4.437149 3.467226 19 C 2.696087 3.233605 3.227564 3.139159 4.746655 20 H 2.774991 4.085023 3.870778 4.130175 5.583358 21 H 3.770823 2.842698 2.614941 2.620965 4.378698 22 C 2.768256 4.160492 4.429332 3.727555 5.583382 23 H 3.859850 4.539401 4.714784 3.898053 5.965100 24 H 2.515129 5.110782 5.327112 4.783642 6.535328 25 C 2.909668 4.110168 4.739437 3.607848 5.265198 26 H 3.796271 3.604221 4.326346 2.896343 4.637192 27 H 3.502035 5.173194 5.812843 4.590752 6.270823 28 C 2.203228 4.082031 4.841027 3.950067 5.009777 29 H 3.101946 3.723661 4.655054 3.623785 4.356322 30 H 2.461170 5.161530 5.926656 5.032108 6.009125 11 12 13 14 15 11 H 0.000000 12 H 1.769722 0.000000 13 C 2.181479 2.170461 0.000000 14 H 2.482325 2.546284 1.103734 0.000000 15 H 2.552485 3.088231 1.106809 1.770340 0.000000 16 C 3.474143 2.720265 1.535776 2.182345 2.177250 17 H 3.849072 2.675773 2.186143 2.446234 3.085244 18 H 4.326231 3.783686 2.180172 2.595120 2.433734 19 C 5.351348 5.228041 5.306023 6.399170 5.170173 20 H 6.228219 5.911876 6.206460 7.292144 6.170306 21 H 4.805967 4.868294 5.202142 6.248216 5.096678 22 C 6.093126 6.273645 5.865534 6.948790 5.438761 23 H 6.296614 6.714443 6.380546 7.429529 5.882792 24 H 7.118576 7.156726 6.750428 7.841726 6.352265 25 C 5.781225 6.096941 5.160701 6.186753 4.534623 26 H 4.995682 5.580449 4.565579 5.540285 3.828537 27 H 6.729214 7.143365 6.057814 7.033441 5.324311 28 C 5.750342 5.714201 4.591379 5.591175 4.107273 29 H 5.076275 5.116878 3.697191 4.629781 3.139855 30 H 6.761355 6.693117 5.430019 6.359326 4.907958 16 17 18 19 20 16 C 0.000000 17 H 1.108470 0.000000 18 H 1.110328 1.769771 0.000000 19 C 5.131708 5.843526 5.696590 0.000000 20 H 5.883500 6.478595 6.466147 1.102842 0.000000 21 H 5.307839 5.987619 6.005635 1.101798 1.771004 22 C 5.763954 6.649492 6.088587 1.577298 2.210512 23 H 6.504364 7.410457 6.875555 2.199600 2.765937 24 H 6.462735 7.306759 6.708738 2.187469 2.326273 25 C 5.079960 6.091311 5.171200 2.656975 3.507727 26 H 4.799097 5.852113 4.951688 2.989579 4.008567 27 H 5.985023 7.022557 5.935083 3.575607 4.292676 28 C 4.103711 5.067970 4.014157 3.152445 3.892352 29 H 3.297798 4.335522 3.101794 3.745843 4.613177 30 H 4.811879 5.737294 4.506801 4.041146 4.632266 21 22 23 24 25 21 H 0.000000 22 C 2.222404 0.000000 23 H 2.369437 1.102009 0.000000 24 H 3.025452 1.105608 1.770592 0.000000 25 C 3.237680 1.560222 2.179268 2.178406 0.000000 26 H 3.219023 2.176453 2.430837 3.070261 1.104339 27 H 4.163757 2.178419 2.531524 2.427327 1.101579 28 C 3.926744 2.656902 3.577397 2.994477 1.579505 29 H 4.318229 3.444112 4.242545 3.982191 2.212361 30 H 4.905163 3.334958 4.235371 3.367178 2.232822 26 27 28 29 30 26 H 0.000000 27 H 1.777016 0.000000 28 C 2.185255 2.199785 0.000000 29 H 2.296473 2.851654 1.102587 0.000000 30 H 2.976291 2.352737 1.099537 1.770165 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): 1.7534321 0.6434925 0.5802106 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 415.0919569082 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.766218396611E-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=8.77D-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=2.60D-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=3.83D-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=7.98D-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 0.000166000 -0.002460295 -0.000322428 2 6 0.000236291 -0.001573079 0.000534531 3 6 -0.000934289 -0.001945700 -0.001330323 4 1 -0.000069333 -0.000310122 -0.000294196 5 6 0.002811860 -0.000054437 0.000803119 6 1 0.000311831 0.000171998 0.000012482 7 6 0.001649050 -0.001466351 -0.000269618 8 1 0.000256735 -0.000136833 -0.000023328 9 1 0.000177062 -0.000199456 -0.000015650 10 6 0.001237775 0.001241082 -0.000672801 11 1 0.000248472 0.000115400 -0.000105662 12 1 0.000114981 0.000263203 -0.000098999 13 6 -0.001675235 0.001421220 0.000292224 14 1 -0.000168953 0.000273334 0.000050672 15 1 -0.000196890 -0.000034919 0.000036679 16 6 -0.003155787 0.001583565 0.000921157 17 1 -0.000142016 0.000474447 0.000156454 18 1 -0.000638145 0.000107119 0.000201021 19 6 -0.001631427 0.000339121 0.000091654 20 1 -0.000096570 0.000060651 -0.000030623 21 1 -0.000275736 -0.000011791 0.000090408 22 6 -0.001669033 0.002299680 -0.001235094 23 1 -0.000416613 0.000235695 -0.000169244 24 1 0.000000848 0.000420475 -0.000215806 25 6 0.000331164 0.000216062 0.000105975 26 1 -0.000063484 -0.000165457 0.000006353 27 1 0.000090915 0.000116442 0.000021515 28 6 0.002883455 -0.000778501 0.001187185 29 1 0.000243647 -0.000218548 0.000178018 30 1 0.000373424 0.000015993 0.000094327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155787 RMS 0.000918972 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 = 0.003550549 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 3.85815 # 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 -0.528184 0.328031 0.552436 2 6 0 0.891099 0.301783 0.865755 3 6 0 -1.201627 -0.795862 0.909833 4 1 0 -0.770377 -1.522921 1.599391 5 6 0 1.507613 -0.939552 0.896927 6 1 0 2.350711 -1.145570 1.545419 7 6 0 -1.186797 1.454561 -0.193765 8 1 0 -1.099628 2.387874 0.397495 9 1 0 -0.642284 1.637812 -1.141731 10 6 0 -2.671649 1.164862 -0.490414 11 1 0 -3.030960 1.826458 -1.298035 12 1 0 -3.281789 1.404302 0.402158 13 6 0 -2.882613 -0.307578 -0.870908 14 1 0 -3.928303 -0.485323 -1.176140 15 1 0 -2.253683 -0.562797 -1.745165 16 6 0 -2.510652 -1.203518 0.319729 17 1 0 -3.308567 -1.177517 1.088822 18 1 0 -2.442409 -2.261517 -0.009717 19 6 0 1.934005 1.347835 0.613386 20 1 0 2.514838 1.620129 1.510447 21 1 0 1.490027 2.278375 0.225008 22 6 0 2.883207 0.688007 -0.459867 23 1 0 3.232655 1.465815 -1.157969 24 1 0 3.778814 0.308154 0.065434 25 6 0 2.263874 -0.481970 -1.285809 26 1 0 1.536113 -0.056137 -1.998959 27 1 0 3.063165 -0.956703 -1.876792 28 6 0 1.518780 -1.592588 -0.445189 29 1 0 0.523216 -1.785394 -0.878091 30 1 0 2.065366 -2.546525 -0.458563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453693 0.000000 3 C 1.358084 2.363528 0.000000 4 H 2.140279 2.574542 1.090908 0.000000 5 C 2.422790 1.386352 2.713078 2.454183 0.000000 6 H 3.383127 2.165003 3.625654 3.144280 1.083420 7 C 1.503215 2.601755 2.506502 3.500602 3.765797 8 H 2.143248 2.921308 3.226309 4.104544 4.256631 9 H 2.144469 2.857663 3.231803 4.185737 3.926956 10 C 2.526315 3.908615 2.822428 3.899526 4.880524 11 H 3.454477 4.731719 3.885576 4.972289 5.750418 12 H 2.960284 4.340906 3.070103 4.038464 5.355074 13 C 2.823693 4.198597 2.497033 3.470011 4.774800 14 H 3.900042 5.292968 3.447098 4.330437 5.835505 15 H 3.008303 4.177805 2.865337 3.782604 4.611935 16 C 2.515943 3.759785 1.492633 2.183600 4.068082 17 H 3.207010 4.458170 2.148696 2.611972 4.825873 18 H 3.268949 4.295256 2.129144 2.435250 4.262894 19 C 2.665726 1.498522 3.809922 4.065357 2.344001 20 H 3.441990 2.188651 4.473239 4.547452 2.818311 21 H 2.825638 2.162450 4.143057 4.631221 3.287375 22 C 3.576582 2.423828 4.556733 4.741036 2.526281 23 H 4.285318 3.306557 5.390161 5.706123 3.603353 24 H 4.334490 2.996574 5.170749 5.138190 2.721489 25 C 3.439598 2.669833 4.114494 4.314468 2.354920 26 H 3.304319 2.958165 4.062448 4.518791 3.027770 27 H 4.522110 3.717960 5.097018 5.205814 3.180182 28 C 2.978942 2.387718 3.141889 3.070082 1.492601 29 H 2.760148 2.744567 2.674122 2.807168 2.198904 30 H 4.001461 3.353443 3.951021 3.650257 2.175041 6 7 8 9 10 6 H 0.000000 7 C 4.722224 0.000000 8 H 5.070285 1.108269 0.000000 9 H 4.891421 1.108475 1.772280 0.000000 10 C 5.891249 1.541659 2.180686 2.183167 0.000000 11 H 6.773519 2.181435 2.630599 2.401206 1.104113 12 H 6.287602 2.178679 2.393587 3.066775 1.107378 13 C 5.824821 2.537607 3.471793 2.979423 1.535370 14 H 6.875233 3.499152 4.328162 3.912392 2.184607 15 H 5.689289 2.759496 3.824826 2.793460 2.175753 16 C 5.013833 3.013577 3.859421 3.701327 2.508282 17 H 5.677757 3.615905 4.250807 4.473311 2.895927 18 H 5.161180 3.926788 4.856513 4.441471 3.467520 19 C 2.694326 3.225258 3.214222 3.130780 4.739610 20 H 2.770785 4.078462 3.859076 4.123322 5.577667 21 H 3.769305 2.831860 2.597703 2.612479 4.367069 22 C 2.768886 4.150103 4.414476 3.714317 5.575371 23 H 3.860759 4.523425 4.694501 3.878788 5.949538 24 H 2.518561 5.102815 5.313633 4.771932 6.530803 25 C 2.909253 4.104856 4.731032 3.599998 5.263468 26 H 3.796452 3.599329 4.320106 2.889587 4.633768 27 H 3.500685 5.168070 5.804087 4.582812 6.269863 28 C 2.203283 4.082705 4.838415 3.948525 5.016500 29 H 3.102018 3.726896 4.655847 3.625774 4.365944 30 H 2.461715 5.162884 5.924384 5.030582 6.017867 11 12 13 14 15 11 H 0.000000 12 H 1.769686 0.000000 13 C 2.181411 2.170385 0.000000 14 H 2.482823 2.545523 1.103734 0.000000 15 H 2.551984 3.088280 1.106804 1.770351 0.000000 16 C 3.473994 2.720693 1.535799 2.182468 2.177233 17 H 3.846819 2.671706 2.186040 2.448114 3.085797 18 H 4.326394 3.783177 2.180207 2.592931 2.435784 19 C 5.341675 5.220375 5.305029 6.397619 5.172041 20 H 6.219809 5.905572 6.206399 7.291416 6.172760 21 H 4.791995 4.854443 5.196939 6.241758 5.095999 22 C 6.080787 6.266047 5.865563 6.948844 5.440969 23 H 6.275551 6.698937 6.373682 7.422034 5.878772 24 H 7.108960 7.153114 6.755033 7.846704 6.358289 25 C 5.776179 6.096034 5.166128 6.193149 4.541570 26 H 4.989349 5.577672 4.567369 5.542660 3.831928 27 H 6.724529 7.143276 6.065100 7.042282 5.333044 28 C 5.754768 5.722308 4.604861 5.606340 4.120908 29 H 5.084682 5.127501 3.712635 4.647047 3.155587 30 H 6.767586 6.703875 5.446596 6.378679 4.923891 16 17 18 19 20 16 C 0.000000 17 H 1.108535 0.000000 18 H 1.110204 1.769767 0.000000 19 C 5.133284 5.838493 5.706897 0.000000 20 H 5.886114 6.474306 6.477065 1.102828 0.000000 21 H 5.304525 5.976276 6.010804 1.101753 1.770841 22 C 5.768826 6.649563 6.104467 1.577412 2.210585 23 H 6.503422 7.404246 6.886060 2.199570 2.767583 24 H 6.473577 7.313379 6.731453 2.187352 2.325291 25 C 5.088661 6.097110 5.190789 2.657808 3.507257 26 H 4.803031 5.853444 4.964818 2.992290 4.010449 27 H 5.996087 7.031543 5.958175 3.575875 4.291167 28 C 4.119806 5.082200 4.040807 3.152630 3.890783 29 H 3.313262 4.349807 3.126611 3.745925 4.611861 30 H 4.832116 5.757408 4.539022 4.041333 4.630338 21 22 23 24 25 21 H 0.000000 22 C 2.222448 0.000000 23 H 2.368466 1.102019 0.000000 24 H 3.024199 1.105595 1.770645 0.000000 25 C 3.240511 1.560321 2.179162 2.178347 0.000000 26 H 3.224609 2.176515 2.429373 3.069875 1.104334 27 H 4.166300 2.178332 2.532593 2.425749 1.101589 28 C 3.928657 2.657629 3.577604 2.996883 1.579644 29 H 4.320390 3.444152 4.241433 3.983980 2.212473 30 H 4.906928 3.336325 4.236816 3.370411 2.232964 26 27 28 29 30 26 H 0.000000 27 H 1.777029 0.000000 28 C 2.185219 2.199764 0.000000 29 H 2.296222 2.852275 1.102600 0.000000 30 H 2.975729 2.352555 1.099514 1.770184 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): 1.7532567 0.6429375 0.5796807 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 415.0363209927 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.761158677593E-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=9.90D-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 0.000166382 -0.002376806 -0.000362423 2 6 0.000209675 -0.001540176 0.000472449 3 6 -0.000883080 -0.001882649 -0.001307507 4 1 -0.000068238 -0.000296974 -0.000283682 5 6 0.002649132 -0.000087984 0.000788286 6 1 0.000288153 0.000162513 0.000021274 7 6 0.001601272 -0.001407810 -0.000283735 8 1 0.000249938 -0.000132695 -0.000023584 9 1 0.000170148 -0.000191316 -0.000017667 10 6 0.001213278 0.001217806 -0.000643988 11 1 0.000241217 0.000110313 -0.000102666 12 1 0.000115159 0.000258619 -0.000095557 13 6 -0.001630979 0.001402230 0.000327077 14 1 -0.000165019 0.000267738 0.000057944 15 1 -0.000196965 -0.000031719 0.000036529 16 6 -0.003002408 0.001549104 0.000904409 17 1 -0.000126717 0.000456706 0.000152996 18 1 -0.000612440 0.000110471 0.000194887 19 6 -0.001612393 0.000307992 0.000104246 20 1 -0.000096550 0.000053010 -0.000026916 21 1 -0.000267629 -0.000011440 0.000093102 22 6 -0.001670862 0.002241250 -0.001198340 23 1 -0.000413057 0.000227757 -0.000163241 24 1 -0.000004551 0.000412458 -0.000212000 25 6 0.000313341 0.000217117 0.000111887 26 1 -0.000064943 -0.000162699 0.000010690 27 1 0.000086877 0.000118619 0.000018046 28 6 0.002882588 -0.000785527 0.001160707 29 1 0.000249536 -0.000226103 0.000169491 30 1 0.000379135 0.000020195 0.000097284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002408 RMS 0.000893189 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 = 0.003631389 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 4.03356 # 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 -0.527734 0.321580 0.551388 2 6 0 0.891617 0.297597 0.866986 3 6 0 -1.203947 -0.800915 0.906261 4 1 0 -0.772359 -1.532710 1.590503 5 6 0 1.514715 -0.939852 0.899076 6 1 0 2.360050 -1.140441 1.546399 7 6 0 -1.182436 1.450753 -0.194569 8 1 0 -1.091512 2.383682 0.396763 9 1 0 -0.636758 1.631679 -1.142392 10 6 0 -2.668342 1.168190 -0.492150 11 1 0 -3.023227 1.830146 -1.301477 12 1 0 -3.278165 1.412766 0.399247 13 6 0 -2.887053 -0.303741 -0.869964 14 1 0 -3.933853 -0.476680 -1.174157 15 1 0 -2.260020 -0.563858 -1.744135 16 6 0 -2.518730 -1.199245 0.322160 17 1 0 -3.313266 -1.162758 1.094412 18 1 0 -2.462071 -2.258884 -0.003784 19 6 0 1.929592 1.348646 0.613703 20 1 0 2.511720 1.621750 1.509665 21 1 0 1.481283 2.278184 0.228041 22 6 0 2.878577 0.694098 -0.463114 23 1 0 3.219356 1.473624 -1.163598 24 1 0 3.779096 0.321336 0.058827 25 6 0 2.264715 -0.481383 -1.285490 26 1 0 1.533738 -0.061309 -1.998763 27 1 0 3.066068 -0.952848 -1.876317 28 6 0 1.526719 -1.594758 -0.442018 29 1 0 0.531259 -1.792966 -0.872743 30 1 0 2.077982 -2.545983 -0.455304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454213 0.000000 3 C 1.357643 2.366360 0.000000 4 H 2.139625 2.577270 1.090862 0.000000 5 C 2.425632 1.385842 2.722219 2.461760 0.000000 6 H 3.386273 2.164682 3.636911 3.157183 1.083446 7 C 1.503369 2.599686 2.506451 3.500814 3.766387 8 H 2.143366 2.916446 3.227055 4.106702 4.253305 9 H 2.144094 2.855400 3.230510 4.183356 3.925455 10 C 2.527434 3.908771 2.824426 3.902186 4.886442 11 H 3.454905 4.730427 3.886691 4.973807 5.753976 12 H 2.962888 4.341597 3.075683 4.046478 5.362493 13 C 2.824475 4.202018 2.497000 3.469322 4.786408 14 H 3.900817 5.296314 3.447558 4.330542 5.848053 15 H 3.009027 4.182449 2.862881 3.777780 4.623480 16 C 2.515854 3.764019 1.492815 2.183965 4.082743 17 H 3.202706 4.457062 2.148385 2.615182 4.837070 18 H 3.272411 4.305933 2.129961 2.433969 4.286004 19 C 2.664057 1.498749 3.811203 4.069016 2.343242 20 H 3.441950 2.188870 4.476559 4.554375 2.815784 21 H 2.822942 2.163026 4.141412 4.632291 3.287425 22 C 3.573644 2.423713 4.558207 4.743981 2.526949 23 H 4.278909 3.305250 5.387342 5.705866 3.603511 24 H 4.334905 2.998536 5.177674 5.147744 2.724708 25 C 3.437534 2.669336 4.115518 4.312823 2.354787 26 H 3.301445 2.958657 4.059692 4.512864 3.028146 27 H 4.520324 3.717198 5.098907 5.204672 3.179571 28 C 2.979930 2.387017 3.147154 3.069324 1.492508 29 H 2.760602 2.743532 2.675811 2.799061 2.198712 30 H 4.003261 3.352888 3.958557 3.651916 2.175149 6 7 8 9 10 6 H 0.000000 7 C 4.721701 0.000000 8 H 5.065015 1.108286 0.000000 9 H 4.888262 1.108543 1.772374 0.000000 10 C 5.896624 1.541529 2.180362 2.182881 0.000000 11 H 6.776020 2.181214 2.630959 2.399985 1.104147 12 H 6.294782 2.178563 2.392517 3.066204 1.107380 13 C 5.837034 2.537741 3.471428 2.980586 1.535304 14 H 6.888775 3.499269 4.327628 3.913697 2.184548 15 H 5.701325 2.760616 3.825814 2.795972 2.175818 16 C 5.030378 3.012504 3.857445 3.701467 2.508034 17 H 5.691336 3.610034 4.242657 4.469437 2.892477 18 H 5.187179 3.928775 4.857189 4.445748 3.467836 19 C 2.692726 3.216901 3.200848 3.122520 4.732491 20 H 2.766596 4.071909 3.847385 4.116603 5.571895 21 H 3.767930 2.821107 2.580478 2.604257 4.355473 22 C 2.769937 4.139622 4.399510 3.701089 5.567218 23 H 3.862102 4.507252 4.674025 3.859410 5.933727 24 H 2.522569 5.094762 5.300028 4.760221 6.526117 25 C 2.909131 4.099526 4.722587 3.592221 5.261704 26 H 3.796774 3.594308 4.313753 2.882817 4.630230 27 H 3.499806 5.162883 5.795239 4.574860 6.268826 28 C 2.203326 4.083612 4.835976 3.947284 5.023438 29 H 3.102018 3.730736 4.657190 3.628384 4.376157 30 H 2.462098 5.164514 5.922271 5.029389 6.026941 11 12 13 14 15 11 H 0.000000 12 H 1.769651 0.000000 13 C 2.181335 2.170314 0.000000 14 H 2.483324 2.544707 1.103735 0.000000 15 H 2.551409 3.088325 1.106800 1.770365 0.000000 16 C 3.473892 2.721266 1.535822 2.182577 2.177205 17 H 3.844722 2.667923 2.185942 2.449946 3.086318 18 H 4.326554 3.782785 2.180244 2.590785 2.437777 19 C 5.331995 5.212565 5.303935 6.395956 5.173966 20 H 6.211408 5.899107 6.206199 7.290523 6.175241 21 H 4.778156 4.840517 5.191755 6.235314 5.095492 22 C 6.068339 6.258244 5.865467 6.948778 5.443221 23 H 6.254275 6.683111 6.366591 7.414324 5.874685 24 H 7.099193 7.149269 6.759507 7.851540 6.364368 25 C 5.771113 6.095052 5.171551 6.199570 4.548669 26 H 4.982945 5.574743 4.569065 5.545004 3.835361 27 H 6.719747 7.143081 6.072375 7.051146 5.341910 28 C 5.759396 5.730605 4.618576 5.621741 4.134931 29 H 5.093636 5.138715 3.728627 4.664836 3.171951 30 H 6.774130 6.714928 5.463622 6.398509 4.940462 16 17 18 19 20 16 C 0.000000 17 H 1.108599 0.000000 18 H 1.110083 1.769763 0.000000 19 C 5.134619 5.833163 5.716841 0.000000 20 H 5.888430 6.469651 6.487561 1.102818 0.000000 21 H 5.301083 5.964762 6.015710 1.101707 1.770669 22 C 5.773415 6.649265 6.119935 1.577510 2.210651 23 H 6.502102 7.397586 6.896042 2.199524 2.769300 24 H 6.484144 7.319602 6.753786 2.187217 2.324274 25 C 5.097176 6.102628 5.210066 2.658617 3.506718 26 H 4.806670 5.854431 4.977526 2.994938 4.012257 27 H 6.006994 7.040255 5.981006 3.576122 4.289607 28 C 4.135946 5.096341 4.067377 3.152853 3.889115 29 H 3.329074 4.364314 3.151539 3.746276 4.610681 30 H 4.852618 5.777584 4.571474 4.041402 4.628091 21 22 23 24 25 21 H 0.000000 22 C 2.222488 0.000000 23 H 2.367461 1.102030 0.000000 24 H 3.022885 1.105581 1.770707 0.000000 25 C 3.243417 1.560411 2.179048 2.178278 0.000000 26 H 3.230269 2.176568 2.427927 3.069484 1.104332 27 H 4.168865 2.178239 2.533621 2.424199 1.101600 28 C 3.930741 2.658351 3.577803 2.999245 1.579775 29 H 4.323024 3.444297 4.240410 3.985793 2.212573 30 H 4.908727 3.337534 4.238119 3.373372 2.233081 26 27 28 29 30 26 H 0.000000 27 H 1.777039 0.000000 28 C 2.185171 2.199741 0.000000 29 H 2.295979 2.852755 1.102611 0.000000 30 H 2.975242 2.352376 1.099498 1.770209 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): 1.7530538 0.6424101 0.5791592 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 414.9821179561 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000076 0.000385 -0.000018 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) = 0.756239554490E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=4.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.12D-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 0.000165819 -0.002293830 -0.000397272 2 6 0.000186306 -0.001505734 0.000417153 3 6 -0.000837992 -0.001817008 -0.001283070 4 1 -0.000067325 -0.000284066 -0.000273484 5 6 0.002503744 -0.000112961 0.000771483 6 1 0.000267316 0.000154403 0.000028324 7 6 0.001550712 -0.001352586 -0.000298190 8 1 0.000242894 -0.000128605 -0.000024213 9 1 0.000162984 -0.000183764 -0.000019786 10 6 0.001183903 0.001191375 -0.000614830 11 1 0.000233355 0.000105396 -0.000099286 12 1 0.000114984 0.000253287 -0.000091847 13 6 -0.001589891 0.001381126 0.000356025 14 1 -0.000161241 0.000261910 0.000064341 15 1 -0.000196921 -0.000028504 0.000036078 16 6 -0.002855538 0.001513166 0.000884137 17 1 -0.000112672 0.000438692 0.000149092 18 1 -0.000586807 0.000113237 0.000188433 19 6 -0.001585901 0.000277234 0.000118237 20 1 -0.000095698 0.000045557 -0.000023276 21 1 -0.000258921 -0.000011138 0.000095633 22 6 -0.001666013 0.002178255 -0.001160488 23 1 -0.000408481 0.000219371 -0.000157109 24 1 -0.000009483 0.000403627 -0.000208042 25 6 0.000295676 0.000216185 0.000116905 26 1 -0.000066017 -0.000159718 0.000014773 27 1 0.000082652 0.000120041 0.000014748 28 6 0.002872123 -0.000787553 0.001134225 29 1 0.000253966 -0.000231506 0.000161899 30 1 0.000382464 0.000024112 0.000099407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872123 RMS 0.000867541 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 = 0.003715181 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 4.20896 # 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 -0.527271 0.315174 0.550217 2 6 0 0.892089 0.293388 0.868104 3 6 0 -1.206214 -0.805929 0.902657 4 1 0 -0.774378 -1.542347 1.581684 5 6 0 1.521634 -0.940221 0.901240 6 1 0 2.368988 -1.135413 1.547614 7 6 0 -1.178093 1.446985 -0.195438 8 1 0 -1.083396 2.379504 0.395983 9 1 0 -0.631316 1.625609 -1.143145 10 6 0 -2.665026 1.171538 -0.493853 11 1 0 -3.015538 1.833780 -1.304899 12 1 0 -3.274447 1.421291 0.396384 13 6 0 -2.891512 -0.299854 -0.868918 14 1 0 -3.939445 -0.467984 -1.171913 15 1 0 -2.266540 -0.564846 -1.743097 16 6 0 -2.526637 -1.194953 0.324600 17 1 0 -3.317633 -1.148167 1.100019 18 1 0 -2.481462 -2.256074 0.002108 19 6 0 1.925134 1.349395 0.614070 20 1 0 2.508549 1.623170 1.508980 21 1 0 1.472584 2.277996 0.231246 22 6 0 2.873832 0.700184 -0.466348 23 1 0 3.205836 1.481386 -1.169194 24 1 0 3.779242 0.334595 0.052166 25 6 0 2.265532 -0.480783 -1.285148 26 1 0 1.531255 -0.066527 -1.998436 27 1 0 3.068919 -0.948845 -1.875940 28 6 0 1.534849 -1.596990 -0.438828 29 1 0 0.539645 -1.800918 -0.867489 30 1 0 2.091060 -2.545321 -0.451890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454685 0.000000 3 C 1.357222 2.369086 0.000000 4 H 2.139012 2.579968 1.090813 0.000000 5 C 2.428424 1.385358 2.731151 2.469257 0.000000 6 H 3.389296 2.164356 3.647821 3.169781 1.083471 7 C 1.503518 2.597607 2.506437 3.501037 3.766959 8 H 2.143483 2.911583 3.227814 4.108807 4.249945 9 H 2.143721 2.853191 3.229271 4.181042 3.924052 10 C 2.528524 3.908854 2.826437 3.904814 4.892231 11 H 3.455298 4.729090 3.887804 4.975278 5.757434 12 H 2.965491 4.342201 3.081300 4.054434 5.369731 13 C 2.825214 4.205332 2.496962 3.468645 4.797852 14 H 3.901538 5.299536 3.447985 4.330613 5.860406 15 H 3.009781 4.187108 2.860494 3.773093 4.635049 16 C 2.515721 3.768056 1.492986 2.184344 4.097060 17 H 3.198401 4.455740 2.148061 2.618305 4.847809 18 H 3.275760 4.316312 2.130766 2.432818 4.308675 19 C 2.662326 1.498955 3.812354 4.072568 2.342567 20 H 3.441843 2.189060 4.479689 4.561074 2.813240 21 H 2.820254 2.163616 4.139728 4.633309 3.287586 22 C 3.570594 2.423541 4.559531 4.746875 2.527779 23 H 4.272296 3.303838 5.384288 5.705471 3.603806 24 H 4.335261 3.000517 5.184486 5.157305 2.728164 25 C 3.435383 2.668741 4.116458 4.311229 2.354731 26 H 3.298311 2.958906 4.056697 4.506801 3.028457 27 H 4.518469 3.716384 5.100763 5.203685 3.179134 28 C 2.981094 2.386366 3.152583 3.068873 1.492415 29 H 2.761530 2.742739 2.677955 2.791409 2.198523 30 H 4.005285 3.352341 3.966396 3.654055 2.175214 6 7 8 9 10 6 H 0.000000 7 C 4.721102 0.000000 8 H 5.059630 1.108304 0.000000 9 H 4.885207 1.108612 1.772470 0.000000 10 C 5.901772 1.541392 2.180033 2.182599 0.000000 11 H 6.778352 2.180989 2.631347 2.398753 1.104182 12 H 6.301621 2.178443 2.391417 3.065622 1.107381 13 C 5.848987 2.537878 3.471054 2.981794 1.535240 14 H 6.902002 3.499382 4.327066 3.915058 2.184477 15 H 5.713357 2.761780 3.826838 2.798570 2.175874 16 C 5.046430 3.011453 3.855487 3.701633 2.507846 17 H 5.704223 3.604255 4.234612 4.465637 2.889179 18 H 5.212614 3.930705 4.857809 4.449956 3.468169 19 C 2.691241 3.208558 3.187466 3.114407 4.725324 20 H 2.762381 4.065392 3.835736 4.110051 5.566075 21 H 3.766660 2.810468 2.563294 2.596335 4.343942 22 C 2.771340 4.129068 4.384448 3.687889 5.558946 23 H 3.863806 4.490904 4.653376 3.839949 5.917694 24 H 2.527074 5.086639 5.286313 4.748527 6.521288 25 C 2.909258 4.094180 4.714102 3.584519 5.259915 26 H 3.797207 3.589163 4.307286 2.876032 4.626591 27 H 3.499347 5.157635 5.786299 4.566896 6.267719 28 C 2.203359 4.084738 4.833696 3.946325 5.030579 29 H 3.101954 3.735124 4.659029 3.631559 4.386913 30 H 2.462337 5.166396 5.920301 5.028501 6.036320 11 12 13 14 15 11 H 0.000000 12 H 1.769616 0.000000 13 C 2.181251 2.170246 0.000000 14 H 2.483829 2.543843 1.103738 0.000000 15 H 2.550769 3.088365 1.106798 1.770381 0.000000 16 C 3.473832 2.721967 1.535845 2.182673 2.177167 17 H 3.842772 2.664411 2.185847 2.451729 3.086806 18 H 4.326708 3.782498 2.180280 2.588688 2.439710 19 C 5.322340 5.204632 5.302768 6.394207 5.175971 20 H 6.203048 5.892510 6.205890 7.289495 6.177774 21 H 4.764484 4.826543 5.186618 6.228910 5.095177 22 C 6.055814 6.250251 5.865264 6.948610 5.445531 23 H 6.232823 6.666987 6.359295 7.406422 5.870547 24 H 7.089303 7.145203 6.763865 7.856248 6.370513 25 C 5.766046 6.093997 5.176976 6.206024 4.555925 26 H 4.976494 5.571673 4.570681 5.547330 3.838850 27 H 6.714887 7.142779 6.079639 7.060032 5.350908 28 C 5.764224 5.739070 4.632516 5.637372 4.149337 29 H 5.103105 5.150466 3.745134 4.683123 3.188924 30 H 6.780965 6.726236 5.481064 6.418782 4.957638 16 17 18 19 20 16 C 0.000000 17 H 1.108664 0.000000 18 H 1.109964 1.769758 0.000000 19 C 5.135734 5.827569 5.726429 0.000000 20 H 5.890473 6.464669 6.497646 1.102810 0.000000 21 H 5.297534 5.953112 6.020364 1.101661 1.770487 22 C 5.777734 6.648619 6.134989 1.577595 2.210714 23 H 6.500420 7.390502 6.905499 2.199466 2.771087 24 H 6.494448 7.325449 6.775728 2.187069 2.323228 25 C 5.105508 6.107876 5.229019 2.659408 3.506112 26 H 4.810024 5.855090 4.989809 2.997525 4.013993 27 H 6.017740 7.048695 6.003552 3.576353 4.288001 28 C 4.152123 5.110388 4.093845 3.153110 3.887348 29 H 3.345199 4.379014 3.176548 3.746874 4.609616 30 H 4.873352 5.797794 4.604100 4.041363 4.625540 21 22 23 24 25 21 H 0.000000 22 C 2.222527 0.000000 23 H 2.366428 1.102042 0.000000 24 H 3.021514 1.105568 1.770776 0.000000 25 C 3.246395 1.560495 2.178927 2.178203 0.000000 26 H 3.236003 2.176614 2.426499 3.069090 1.104332 27 H 4.171454 2.178142 2.534613 2.422679 1.101611 28 C 3.932989 2.659068 3.577993 3.001566 1.579897 29 H 4.326099 3.444539 4.239471 3.987627 2.212663 30 H 4.910558 3.338599 4.239295 3.376085 2.233176 26 27 28 29 30 26 H 0.000000 27 H 1.777048 0.000000 28 C 2.185111 2.199717 0.000000 29 H 2.295744 2.853108 1.102619 0.000000 30 H 2.974829 2.352203 1.099488 1.770240 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): 1.7528320 0.6419055 0.5786438 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 414.9291120248 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.751461184860E-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=2.21D-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=7.62D-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 0.000164538 -0.002211508 -0.000427203 2 6 0.000165751 -0.001469588 0.000367899 3 6 -0.000797719 -0.001749840 -0.001257267 4 1 -0.000066548 -0.000271425 -0.000263529 5 6 0.002371921 -0.000130947 0.000753325 6 1 0.000248714 0.000147326 0.000033991 7 6 0.001498182 -0.001300506 -0.000312768 8 1 0.000235710 -0.000124559 -0.000025189 9 1 0.000155655 -0.000176797 -0.000021980 10 6 0.001150662 0.001162316 -0.000585317 11 1 0.000225021 0.000100660 -0.000095574 12 1 0.000114515 0.000247319 -0.000087905 13 6 -0.001551365 0.001358202 0.000379813 14 1 -0.000157583 0.000255897 0.000069970 15 1 -0.000196748 -0.000025286 0.000035370 16 6 -0.002714571 0.001475751 0.000860826 17 1 -0.000099753 0.000420533 0.000144822 18 1 -0.000561369 0.000115428 0.000181717 19 6 -0.001552924 0.000247109 0.000132873 20 1 -0.000094117 0.000038331 -0.000019761 21 1 -0.000249720 -0.000010869 0.000097949 22 6 -0.001655098 0.002111735 -0.001122062 23 1 -0.000403007 0.000210651 -0.000150910 24 1 -0.000013969 0.000394141 -0.000203972 25 6 0.000278450 0.000213646 0.000121121 26 1 -0.000066695 -0.000156543 0.000018568 27 1 0.000078332 0.000120766 0.000011655 28 6 0.002852920 -0.000784742 0.001107671 29 1 0.000257117 -0.000235005 0.000155036 30 1 0.000383698 0.000027804 0.000100830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852920 RMS 0.000841924 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 = 0.003802328 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 4.38437 # 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 -0.526798 0.308814 0.548929 2 6 0 0.892518 0.289159 0.869120 3 6 0 -1.208438 -0.810901 0.899020 4 1 0 -0.776440 -1.551835 1.572930 5 6 0 1.528394 -0.940646 0.903416 6 1 0 2.377576 -1.130460 1.549036 7 6 0 -1.173774 1.443251 -0.196377 8 1 0 -1.075284 2.375340 0.395140 9 1 0 -0.625965 1.619586 -1.143996 10 6 0 -2.661711 1.174899 -0.495522 11 1 0 -3.007910 1.837361 -1.308288 12 1 0 -3.270639 1.429861 0.393576 13 6 0 -2.895997 -0.295919 -0.867776 14 1 0 -3.945086 -0.459235 -1.169418 15 1 0 -2.273248 -0.565755 -1.742059 16 6 0 -2.534382 -1.190643 0.327042 17 1 0 -3.321683 -1.133757 1.105632 18 1 0 -2.500577 -2.253092 0.007951 19 6 0 1.920644 1.350079 0.614491 20 1 0 2.505346 1.624385 1.508392 21 1 0 1.463948 2.277811 0.234627 22 6 0 2.868982 0.706256 -0.469568 23 1 0 3.192107 1.489088 -1.174755 24 1 0 3.779256 0.347917 0.045449 25 6 0 2.266324 -0.480174 -1.284784 26 1 0 1.528672 -0.071787 -1.997979 27 1 0 3.071712 -0.944708 -1.875658 28 6 0 1.543159 -1.599275 -0.435618 29 1 0 0.548352 -1.809210 -0.862311 30 1 0 2.104562 -2.544540 -0.448333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455117 0.000000 3 C 1.356819 2.371717 0.000000 4 H 2.138437 2.582639 1.090761 0.000000 5 C 2.431178 1.384896 2.739909 2.476703 0.000000 6 H 3.392214 2.164025 3.658433 3.182128 1.083497 7 C 1.503664 2.595529 2.506451 3.501265 3.767522 8 H 2.143599 2.906725 3.228584 4.110863 4.246557 9 H 2.143351 2.851047 3.228074 4.178785 3.922748 10 C 2.529591 3.908877 2.828454 3.907405 4.897911 11 H 3.455666 4.727724 3.888907 4.976698 5.760817 12 H 2.968087 4.342720 3.086934 4.062317 5.376798 13 C 2.825926 4.208559 2.496924 3.467981 4.809161 14 H 3.902218 5.302654 3.448384 4.330654 5.872596 15 H 3.010578 4.191802 2.858184 3.768546 4.646672 16 C 2.515551 3.771910 1.493148 2.184733 4.111065 17 H 3.194106 4.454225 2.147727 2.621340 4.858131 18 H 3.278997 4.326401 2.131559 2.431784 4.330933 19 C 2.660546 1.499143 3.813390 4.076023 2.341956 20 H 3.441685 2.189226 4.482649 4.567565 2.810660 21 H 2.817588 2.164220 4.138019 4.634283 3.287841 22 C 3.567439 2.423317 4.560718 4.749723 2.528744 23 H 4.265488 3.302328 5.381012 5.704940 3.604212 24 H 4.335565 3.002523 5.191198 5.166877 2.731827 25 C 3.433153 2.668056 4.117324 4.309687 2.354739 26 H 3.294929 2.958924 4.053475 4.500608 3.028697 27 H 4.516549 3.715525 5.102590 5.202848 3.178851 28 C 2.982425 2.385762 3.158176 3.068721 1.492320 29 H 2.762892 2.742163 2.680526 2.784190 2.198335 30 H 4.007520 3.351804 3.974523 3.656657 2.175241 6 7 8 9 10 6 H 0.000000 7 C 4.720439 0.000000 8 H 5.054142 1.108324 0.000000 9 H 4.882258 1.108680 1.772567 0.000000 10 C 5.906717 1.541251 2.179698 2.182321 0.000000 11 H 6.780540 2.180762 2.631754 2.397515 1.104218 12 H 6.308143 2.178317 2.390296 3.065032 1.107382 13 C 5.860717 2.538019 3.470673 2.983035 1.535177 14 H 6.914954 3.499490 4.326479 3.916466 2.184396 15 H 5.725413 2.762984 3.827894 2.801238 2.175922 16 C 5.062037 3.010418 3.853548 3.701810 2.507711 17 H 5.716483 3.598571 4.226685 4.461908 2.886027 18 H 5.237521 3.932570 4.858369 4.454075 3.468511 19 C 2.689840 3.200251 3.174092 3.106466 4.718134 20 H 2.758106 4.058937 3.824157 4.103693 5.560232 21 H 3.765461 2.799970 2.546169 2.588745 4.332504 22 C 2.773043 4.118455 4.369302 3.674736 5.550573 23 H 3.865816 4.474399 4.632563 3.820426 5.901462 24 H 2.532011 5.078459 5.272503 4.736866 6.516333 25 C 2.909603 4.088823 4.705577 3.576892 5.258111 26 H 3.797729 3.583898 4.300702 2.869232 4.622868 27 H 3.499265 5.152328 5.777268 4.558920 6.266550 28 C 2.203382 4.086064 4.831559 3.945626 5.037912 29 H 3.101831 3.740012 4.661313 3.635246 4.398175 30 H 2.462447 5.168505 5.918453 5.027890 6.045975 11 12 13 14 15 11 H 0.000000 12 H 1.769583 0.000000 13 C 2.181160 2.170181 0.000000 14 H 2.484339 2.542934 1.103743 0.000000 15 H 2.550069 3.088399 1.106796 1.770398 0.000000 16 C 3.473808 2.722782 1.535867 2.182759 2.177121 17 H 3.840964 2.661159 2.185754 2.453459 3.087262 18 H 4.326855 3.782307 2.180316 2.586644 2.441581 19 C 5.312736 5.196594 5.301552 6.392397 5.178076 20 H 6.194759 5.885801 6.205501 7.288361 6.180380 21 H 4.751010 4.812546 5.181553 6.222573 5.095074 22 C 6.043237 6.242081 5.864972 6.948358 5.447914 23 H 6.211226 6.650583 6.351810 7.398346 5.866372 24 H 7.079313 7.140925 6.768124 7.860843 6.376738 25 C 5.760995 6.092872 5.182413 6.212517 4.563347 26 H 4.970020 5.568471 4.572230 5.549654 3.842407 27 H 6.709964 7.142368 6.086896 7.068940 5.360042 28 C 5.769250 5.747684 4.646676 5.653228 4.164122 29 H 5.113059 5.162705 3.762129 4.701886 3.206487 30 H 6.788074 6.737764 5.498892 6.439464 4.975393 16 17 18 19 20 16 C 0.000000 17 H 1.108729 0.000000 18 H 1.109847 1.769755 0.000000 19 C 5.136648 5.821740 5.735671 0.000000 20 H 5.892268 6.459399 6.507335 1.102805 0.000000 21 H 5.293898 5.941356 6.024775 1.101614 1.770298 22 C 5.781795 6.647649 6.149628 1.577669 2.210773 23 H 6.498387 7.383017 6.914431 2.199396 2.772945 24 H 6.504498 7.330940 6.797276 2.186910 2.322158 25 C 5.113662 6.112863 5.247642 2.660182 3.505443 26 H 4.813104 5.855436 5.001669 3.000057 4.015660 27 H 6.028322 7.056864 6.025799 3.576570 4.286351 28 C 4.168330 5.124339 4.120198 3.153397 3.885480 29 H 3.361613 4.393884 3.201618 3.747697 4.608647 30 H 4.894287 5.818011 4.636857 4.041223 4.622698 21 22 23 24 25 21 H 0.000000 22 C 2.222566 0.000000 23 H 2.365370 1.102055 0.000000 24 H 3.020088 1.105553 1.770851 0.000000 25 C 3.249446 1.560573 2.178801 2.178123 0.000000 26 H 3.241809 2.176653 2.425086 3.068693 1.104335 27 H 4.174067 2.178043 2.535572 2.421188 1.101623 28 C 3.935390 2.659780 3.578175 3.003850 1.580012 29 H 4.329587 3.444871 4.238612 3.989482 2.212747 30 H 4.912422 3.339530 4.240354 3.378570 2.233255 26 27 28 29 30 26 H 0.000000 27 H 1.777055 0.000000 28 C 2.185040 2.199693 0.000000 29 H 2.295519 2.853345 1.102624 0.000000 30 H 2.974485 2.352041 1.099483 1.770276 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): 1.7525985 0.6414197 0.5781324 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 414.8770977488 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000073 0.000383 -0.000002 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) = 0.746824054081E-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 0.000162701 -0.002129909 -0.000452525 2 6 0.000147614 -0.001431702 0.000323994 3 6 -0.000761214 -0.001681903 -0.001230282 4 1 -0.000065863 -0.000259060 -0.000253770 5 6 0.002250713 -0.000143272 0.000734235 6 1 0.000231882 0.000141010 0.000038556 7 6 0.001444342 -0.001251300 -0.000327332 8 1 0.000228468 -0.000120546 -0.000026491 9 1 0.000148225 -0.000170389 -0.000024231 10 6 0.001114409 0.001131096 -0.000555449 11 1 0.000216323 0.000096109 -0.000091573 12 1 0.000113801 0.000240813 -0.000083757 13 6 -0.001514825 0.001333688 0.000399128 14 1 -0.000154008 0.000249739 0.000074921 15 1 -0.000196427 -0.000022076 0.000034450 16 6 -0.002578931 0.001436842 0.000834931 17 1 -0.000087853 0.000402315 0.000140259 18 1 -0.000536201 0.000117057 0.000174791 19 6 -0.001514414 0.000217834 0.000147590 20 1 -0.000091909 0.000031369 -0.000016411 21 1 -0.000240132 -0.000010622 0.000100014 22 6 -0.001638723 0.002042537 -0.001083393 23 1 -0.000396735 0.000201687 -0.000144682 24 1 -0.000018040 0.000384125 -0.000199811 25 6 0.000261885 0.000209799 0.000124637 26 1 -0.000066975 -0.000153206 0.000022056 27 1 0.000073971 0.000120852 0.000008793 28 6 0.002825718 -0.000777380 0.001080955 29 1 0.000259132 -0.000236811 0.000148736 30 1 0.000383070 0.000031304 0.000101661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825718 RMS 0.000816269 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 = 0.003894848 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 4.55977 # 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 -0.526316 0.302499 0.547530 2 6 0 0.892908 0.284915 0.870044 3 6 0 -1.210626 -0.815826 0.895353 4 1 0 -0.778548 -1.561174 1.564237 5 6 0 1.535016 -0.941114 0.905603 6 1 0 2.385850 -1.125564 1.550647 7 6 0 -1.169482 1.439543 -0.197389 8 1 0 -1.067177 2.371189 0.394219 9 1 0 -0.620714 1.613593 -1.144955 10 6 0 -2.658404 1.178271 -0.497153 11 1 0 -3.000356 1.840894 -1.311634 12 1 0 -3.266741 1.438463 0.390834 13 6 0 -2.900515 -0.291936 -0.866546 14 1 0 -3.950782 -0.450435 -1.166678 15 1 0 -2.280151 -0.566581 -1.741026 16 6 0 -2.541970 -1.186317 0.329481 17 1 0 -3.325433 -1.119538 1.111243 18 1 0 -2.519409 -2.249945 0.013734 19 6 0 1.916135 1.350699 0.614970 20 1 0 2.502129 1.625392 1.507902 21 1 0 1.455389 2.277627 0.238185 22 6 0 2.864036 0.712307 -0.472772 23 1 0 3.178182 1.496720 -1.180277 24 1 0 3.779145 0.361292 0.038674 25 6 0 2.267093 -0.479558 -1.284400 26 1 0 1.525997 -0.077087 -1.997395 27 1 0 3.074444 -0.940449 -1.875469 28 6 0 1.551638 -1.601601 -0.432387 29 1 0 0.557364 -1.817808 -0.857196 30 1 0 2.118453 -2.543638 -0.444643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455514 0.000000 3 C 1.356433 2.374263 0.000000 4 H 2.137894 2.585288 1.090707 0.000000 5 C 2.433902 1.384454 2.748518 2.484120 0.000000 6 H 3.395043 2.163688 3.668785 3.194270 1.083523 7 C 1.503807 2.593459 2.506485 3.501494 3.768080 8 H 2.143715 2.901876 3.229361 4.112874 4.243144 9 H 2.142986 2.848975 3.226907 4.176576 3.921542 10 C 2.530640 3.908853 2.830469 3.909955 4.903497 11 H 3.456013 4.726340 3.889998 4.978065 5.764140 12 H 2.970674 4.343156 3.092567 4.070111 5.383702 13 C 2.826621 4.211717 2.496892 3.467335 4.820361 14 H 3.902869 5.305686 3.448759 4.330670 5.884649 15 H 3.011434 4.196551 2.855959 3.764146 4.658372 16 C 2.515349 3.775595 1.493303 2.185131 4.124786 17 H 3.189830 4.452534 2.147384 2.624284 4.868068 18 H 3.282123 4.336207 2.132337 2.430856 4.352796 19 C 2.658728 1.499317 3.814325 4.079391 2.341394 20 H 3.441488 2.189369 4.485455 4.573863 2.808029 21 H 2.814956 2.164840 4.136297 4.635223 3.288173 22 C 3.564189 2.423048 4.561778 4.752530 2.529824 23 H 4.258496 3.300722 5.377522 5.704279 3.604709 24 H 4.335826 3.004559 5.197819 5.176465 2.735680 25 C 3.430848 2.667289 4.118122 4.308197 2.354800 26 H 3.291309 2.958724 4.050040 4.494293 3.028865 27 H 4.514567 3.714627 5.104391 5.202156 3.178710 28 C 2.983912 2.385203 3.163928 3.068861 1.492225 29 H 2.764656 2.741786 2.683502 2.777384 2.198148 30 H 4.009951 3.351279 3.982925 3.659706 2.175235 6 7 8 9 10 6 H 0.000000 7 C 4.719723 0.000000 8 H 5.048564 1.108346 0.000000 9 H 4.879414 1.108748 1.772664 0.000000 10 C 5.911483 1.541107 2.179358 2.182048 0.000000 11 H 6.782606 2.180533 2.632172 2.396277 1.104256 12 H 6.314364 2.178189 2.389158 3.064438 1.107382 13 C 5.872257 2.538162 3.470287 2.984300 1.535115 14 H 6.927666 3.499596 4.325869 3.917912 2.184305 15 H 5.737521 2.764225 3.828978 2.803960 2.175961 16 C 5.077238 3.009395 3.851631 3.701984 2.507620 17 H 5.728164 3.592984 4.218888 4.458244 2.883017 18 H 5.261930 3.934361 4.858871 4.458086 3.468859 19 C 2.688494 3.191998 3.160740 3.098718 4.710940 20 H 2.753744 4.052565 3.812669 4.097553 5.554391 21 H 3.764309 2.789634 2.529118 2.581516 4.321180 22 C 2.775005 4.107794 4.354078 3.661643 5.542117 23 H 3.868089 4.457748 4.611595 3.800858 5.885049 24 H 2.537336 5.070232 5.258606 4.725251 6.511267 25 C 2.910140 4.083453 4.697008 3.569336 5.256299 26 H 3.798322 3.578518 4.293999 2.862415 4.619076 27 H 3.499528 5.146962 5.768141 4.550931 6.265323 28 C 2.203393 4.087576 4.829548 3.945167 5.045428 29 H 3.101656 3.745354 4.663997 3.639394 4.409907 30 H 2.462441 5.170820 5.916709 5.027529 6.055883 11 12 13 14 15 11 H 0.000000 12 H 1.769551 0.000000 13 C 2.181063 2.170117 0.000000 14 H 2.484856 2.541986 1.103749 0.000000 15 H 2.549315 3.088429 1.106796 1.770416 0.000000 16 C 3.473814 2.723698 1.535888 2.182834 2.177067 17 H 3.839292 2.658157 2.185664 2.455134 3.087688 18 H 4.326993 3.782203 2.180351 2.584654 2.443387 19 C 5.303204 5.188463 5.300307 6.390545 5.180299 20 H 6.186563 5.879001 6.205055 7.287146 6.183081 21 H 4.737757 4.798543 5.176580 6.216321 5.095200 22 C 6.030629 6.233743 5.864606 6.948037 5.450384 23 H 6.189511 6.633915 6.344153 7.390110 5.862172 24 H 7.069242 7.136444 6.772296 7.865339 6.383052 25 C 5.755976 6.091678 5.187868 6.219058 4.570943 26 H 4.963546 5.565148 4.573728 5.551990 3.846049 27 H 6.704996 7.141847 6.094147 7.077874 5.369315 28 C 5.774470 5.756428 4.661050 5.669303 4.179284 29 H 5.123474 5.175390 3.779590 4.721109 3.224627 30 H 6.795440 6.749479 5.517082 6.460530 4.993704 16 17 18 19 20 16 C 0.000000 17 H 1.108795 0.000000 18 H 1.109733 1.769751 0.000000 19 C 5.137378 5.815702 5.744578 0.000000 20 H 5.893838 6.453871 6.516642 1.102802 0.000000 21 H 5.290192 5.929521 6.028956 1.101567 1.770101 22 C 5.785610 6.646373 6.163855 1.577734 2.210831 23 H 6.496015 7.375153 6.922840 2.199318 2.774872 24 H 6.514305 7.336095 6.818429 2.186744 2.321067 25 C 5.121641 6.117600 5.265931 2.660943 3.504713 26 H 4.815921 5.855485 5.013109 3.002538 4.017260 27 H 6.038738 7.064768 6.047732 3.576776 4.284657 28 C 4.184559 5.138190 4.146420 3.153711 3.883509 29 H 3.378292 4.408905 3.226732 3.748729 4.607757 30 H 4.915397 5.838213 4.669704 4.040986 4.619573 21 22 23 24 25 21 H 0.000000 22 C 2.222605 0.000000 23 H 2.364290 1.102069 0.000000 24 H 3.018606 1.105538 1.770931 0.000000 25 C 3.252568 1.560648 2.178670 2.178039 0.000000 26 H 3.247689 2.176687 2.423689 3.068294 1.104341 27 H 4.176707 2.177942 2.536503 2.419727 1.101634 28 C 3.937936 2.660487 3.578349 3.006100 1.580121 29 H 4.333462 3.445286 4.237825 3.991357 2.212824 30 H 4.914316 3.340338 4.241306 3.380845 2.233318 26 27 28 29 30 26 H 0.000000 27 H 1.777062 0.000000 28 C 2.184960 2.199669 0.000000 29 H 2.295302 2.853476 1.102628 0.000000 30 H 2.974208 2.351892 1.099483 1.770318 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): 1.7523598 0.6409490 0.5776233 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 414.8259005906 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000071 0.000382 0.000006 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) = 0.742328840137E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 0.000160421 -0.002049060 -0.000473592 2 6 0.000131539 -0.001392135 0.000284818 3 6 -0.000727650 -0.001613727 -0.001202240 4 1 -0.000065224 -0.000246973 -0.000244167 5 6 0.002137842 -0.000151036 0.000714502 6 1 0.000216460 0.000135249 0.000042232 7 6 0.001389733 -0.001204649 -0.000341801 8 1 0.000221235 -0.000116555 -0.000028091 9 1 0.000140747 -0.000164503 -0.000026523 10 6 0.001075860 0.001098122 -0.000525232 11 1 0.000207346 0.000091745 -0.000087326 12 1 0.000112886 0.000233853 -0.000079426 13 6 -0.001479738 0.001307767 0.000414589 14 1 -0.000150479 0.000243462 0.000079271 15 1 -0.000195935 -0.000018881 0.000033363 16 6 -0.002448106 0.001396420 0.000806859 17 1 -0.000076881 0.000384096 0.000135463 18 1 -0.000511351 0.000118136 0.000167693 19 6 -0.001471264 0.000189587 0.000161967 20 1 -0.000089176 0.000024703 -0.000013253 21 1 -0.000230260 -0.000010393 0.000101798 22 6 -0.001617455 0.001971347 -0.001044679 23 1 -0.000389753 0.000192555 -0.000138447 24 1 -0.000021728 0.000373680 -0.000195565 25 6 0.000246126 0.000204886 0.000127548 26 1 -0.000066858 -0.000149732 0.000025223 27 1 0.000069619 0.000120352 0.000006186 28 6 0.002791141 -0.000765838 0.001053981 29 1 0.000260123 -0.000237109 0.000142870 30 1 0.000380779 0.000034631 0.000101980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791141 RMS 0.000790534 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 = 0.003994455 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 4.73518 # 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 -0.525824 0.296228 0.546027 2 6 0 0.893264 0.280657 0.870882 3 6 0 -1.212784 -0.820701 0.891654 4 1 0 -0.780708 -1.570370 1.555604 5 6 0 1.541514 -0.941616 0.907801 6 1 0 2.393841 -1.120710 1.552429 7 6 0 -1.165219 1.435856 -0.198479 8 1 0 -1.059070 2.367052 0.393204 9 1 0 -0.615569 1.607612 -1.146031 10 6 0 -2.655112 1.181648 -0.498742 11 1 0 -2.992889 1.844383 -1.314925 12 1 0 -3.262755 1.447084 0.388168 13 6 0 -2.905073 -0.287907 -0.865232 14 1 0 -3.956540 -0.441581 -1.163698 15 1 0 -2.287258 -0.567320 -1.740006 16 6 0 -2.549407 -1.181980 0.331909 17 1 0 -3.328894 -1.105520 1.116844 18 1 0 -2.537956 -2.246640 0.019450 19 6 0 1.911618 1.351253 0.615509 20 1 0 2.498914 1.626191 1.507510 21 1 0 1.446920 2.277445 0.241921 22 6 0 2.859000 0.718332 -0.475961 23 1 0 3.164070 1.504274 -1.185760 24 1 0 3.778914 0.374712 0.031840 25 6 0 2.267840 -0.478939 -1.283994 26 1 0 1.523237 -0.082428 -1.996687 27 1 0 3.077112 -0.936080 -1.875368 28 6 0 1.560278 -1.603961 -0.429134 29 1 0 0.566667 -1.826681 -0.852132 30 1 0 2.132702 -2.542611 -0.440829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455879 0.000000 3 C 1.356062 2.376733 0.000000 4 H 2.137381 2.587919 1.090652 0.000000 5 C 2.436602 1.384031 2.756999 2.491525 0.000000 6 H 3.397794 2.163346 3.678909 3.206239 1.083550 7 C 1.503950 2.591403 2.506532 3.501721 3.768638 8 H 2.143832 2.897038 3.230147 4.114844 4.239709 9 H 2.142625 2.846985 3.225761 4.174406 3.920433 10 C 2.531674 3.908788 2.832475 3.912458 4.909000 11 H 3.456346 4.724952 3.891071 4.979378 5.767418 12 H 2.973243 4.343507 3.098181 4.077804 5.390446 13 C 2.827311 4.214821 2.496870 3.466710 4.831472 14 H 3.903502 5.308647 3.449115 4.330666 5.896587 15 H 3.012360 4.201371 2.853828 3.759900 4.670169 16 C 2.515121 3.779124 1.493451 2.185536 4.138244 17 H 3.185582 4.450685 2.147034 2.627137 4.877648 18 H 3.285139 4.345738 2.133101 2.430027 4.374281 19 C 2.656884 1.499479 3.815171 4.082680 2.340867 20 H 3.441264 2.189491 4.488125 4.579983 2.805334 21 H 2.812369 2.165477 4.134573 4.636137 3.288570 22 C 3.560852 2.422739 4.562721 4.755301 2.531006 23 H 4.251327 3.299027 5.373827 5.703489 3.605282 24 H 4.336049 3.006629 5.204359 5.186074 2.739705 25 C 3.428472 2.666447 4.118859 4.306761 2.354907 26 H 3.287466 2.958319 4.046403 4.487862 3.028959 27 H 4.512526 3.713695 5.106166 5.201603 3.178698 28 C 2.985545 2.384687 3.169834 3.069287 1.492129 29 H 2.766791 2.741590 2.686863 2.770976 2.197962 30 H 4.012562 3.350766 3.991587 3.663190 2.175199 6 7 8 9 10 6 H 0.000000 7 C 4.718964 0.000000 8 H 5.042904 1.108369 0.000000 9 H 4.876676 1.108815 1.772763 0.000000 10 C 5.916086 1.540960 2.179013 2.181780 0.000000 11 H 6.784567 2.180303 2.632592 2.395045 1.104293 12 H 6.320296 2.178058 2.388009 3.063842 1.107383 13 C 5.883633 2.538308 3.469898 2.985577 1.535053 14 H 6.940165 3.499698 4.325239 3.919387 2.184206 15 H 5.749701 2.765500 3.830087 2.806721 2.175992 16 C 5.092064 3.008381 3.849739 3.702143 2.507568 17 H 5.739309 3.587500 4.211236 4.454640 2.880146 18 H 5.285865 3.936074 4.859315 4.461970 3.469209 19 C 2.687184 3.183813 3.147421 3.091184 4.703759 20 H 2.749278 4.046295 3.801290 4.091653 5.548572 21 H 3.763183 2.779478 2.512152 2.574675 4.309991 22 C 2.777195 4.097094 4.338779 3.648622 5.533589 23 H 3.870591 4.440963 4.590472 3.781260 5.868472 24 H 2.543011 5.061969 5.244626 4.713693 6.506101 25 C 2.910849 4.078073 4.688389 3.561850 5.254486 26 H 3.798974 3.573029 4.287172 2.855581 4.615228 27 H 3.500106 5.141538 5.758915 4.542928 6.264045 28 C 2.203395 4.089257 4.827646 3.944927 5.053115 29 H 3.101431 3.751112 4.667042 3.643957 4.422080 30 H 2.462330 5.173318 5.915050 5.027390 6.066022 11 12 13 14 15 11 H 0.000000 12 H 1.769519 0.000000 13 C 2.180962 2.170056 0.000000 14 H 2.485382 2.541001 1.103757 0.000000 15 H 2.548513 3.088453 1.106796 1.770435 0.000000 16 C 3.473847 2.724704 1.535908 2.182900 2.177008 17 H 3.837749 2.655396 2.185575 2.456750 3.088083 18 H 4.327122 3.782180 2.180383 2.582722 2.445128 19 C 5.293765 5.180251 5.299053 6.388670 5.182658 20 H 6.178483 5.872123 6.204575 7.285871 6.185895 21 H 4.724746 4.784551 5.171718 6.210173 5.095568 22 C 6.018011 6.225245 5.864179 6.947659 5.452952 23 H 6.167699 6.616993 6.336336 7.381729 5.857958 24 H 7.059110 7.131764 6.776392 7.869745 6.389469 25 C 5.751005 6.090416 5.193351 6.225654 4.578721 26 H 4.957096 5.561714 4.575189 5.554351 3.849790 27 H 6.699999 7.141217 6.101397 7.086837 5.378734 28 C 5.779881 5.765284 4.675632 5.685594 4.194824 29 H 5.134328 5.188483 3.797496 4.740777 3.243332 30 H 6.803047 6.761351 5.535611 6.481955 5.012553 16 17 18 19 20 16 C 0.000000 17 H 1.108860 0.000000 18 H 1.109622 1.769749 0.000000 19 C 5.137942 5.809479 5.753159 0.000000 20 H 5.895202 6.448117 6.525581 1.102802 0.000000 21 H 5.286431 5.917630 6.032916 1.101519 1.769897 22 C 5.789189 6.644810 6.177672 1.577792 2.210888 23 H 6.493312 7.366926 6.930728 2.199232 2.776869 24 H 6.523878 7.340931 6.839188 2.186572 2.319958 25 C 5.129452 6.122096 5.283883 2.661693 3.503921 26 H 4.818486 5.855252 5.024134 3.004971 4.018796 27 H 6.048988 7.072408 6.069341 3.576973 4.282921 28 C 4.200805 5.151941 4.172503 3.154046 3.881432 29 H 3.395218 4.424063 3.251877 3.749951 4.606932 30 H 4.936657 5.858380 4.702607 4.040656 4.616172 21 22 23 24 25 21 H 0.000000 22 C 2.222646 0.000000 23 H 2.363191 1.102083 0.000000 24 H 3.017072 1.105522 1.771015 0.000000 25 C 3.255761 1.560719 2.178534 2.177954 0.000000 26 H 3.253643 2.176715 2.422304 3.067894 1.104349 27 H 4.179376 2.177841 2.537409 2.418294 1.101645 28 C 3.940619 2.661187 3.578513 3.008321 1.580224 29 H 4.337701 3.445778 4.237107 3.993253 2.212895 30 H 4.916236 3.341031 4.242160 3.382928 2.233368 26 27 28 29 30 26 H 0.000000 27 H 1.777067 0.000000 28 C 2.184871 2.199647 0.000000 29 H 2.295094 2.853510 1.102631 0.000000 30 H 2.973995 2.351756 1.099487 1.770366 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): 1.7521217 0.6404906 0.5771151 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 414.7753753849 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000069 0.000381 0.000013 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) = 0.737976316991E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.000157764 -0.001968946 -0.000490752 2 6 0.000117249 -0.001351025 0.000249812 3 6 -0.000696367 -0.001545666 -0.001173229 4 1 -0.000064588 -0.000235159 -0.000234684 5 6 0.002031551 -0.000155169 0.000694333 6 1 0.000202173 0.000129886 0.000045172 7 6 0.001334800 -0.001160236 -0.000356131 8 1 0.000214059 -0.000112577 -0.000029964 9 1 0.000133261 -0.000159098 -0.000028845 10 6 0.001035605 0.001063745 -0.000494675 11 1 0.000198159 0.000087567 -0.000082867 12 1 0.000111808 0.000226511 -0.000074936 13 6 -0.001445626 0.001280593 0.000426736 14 1 -0.000146963 0.000237087 0.000083083 15 1 -0.000195246 -0.000015712 0.000032147 16 6 -0.002321647 0.001354476 0.000776982 17 1 -0.000066760 0.000365917 0.000130486 18 1 -0.000486845 0.000118680 0.000160454 19 6 -0.001424309 0.000162529 0.000175692 20 1 -0.000086014 0.000018362 -0.000010306 21 1 -0.000220188 -0.000010178 0.000103279 22 6 -0.001591820 0.001898729 -0.001006022 23 1 -0.000382133 0.000183316 -0.000132221 24 1 -0.000025069 0.000362888 -0.000191231 25 6 0.000231272 0.000199086 0.000129938 26 1 -0.000066353 -0.000146140 0.000028063 27 1 0.000065322 0.000119320 0.000003848 28 6 0.002749726 -0.000750514 0.001026654 29 1 0.000260187 -0.000236064 0.000137333 30 1 0.000376993 0.000037794 0.000101851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749726 RMS 0.000764695 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 = 0.004102673 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 4.91059 # 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 -0.525325 0.290001 0.544422 2 6 0 0.893587 0.276389 0.871642 3 6 0 -1.214919 -0.825527 0.887925 4 1 0 -0.782923 -1.579423 1.547028 5 6 0 1.547901 -0.942143 0.910009 6 1 0 2.401571 -1.115889 1.554370 7 6 0 -1.160989 1.432183 -0.199653 8 1 0 -1.050961 2.362927 0.392078 9 1 0 -0.610534 1.601624 -1.147232 10 6 0 -2.651839 1.185029 -0.500287 11 1 0 -2.985521 1.847831 -1.318150 12 1 0 -3.258677 1.455715 0.385588 13 6 0 -2.909679 -0.283831 -0.863838 14 1 0 -3.962364 -0.432673 -1.160481 15 1 0 -2.294575 -0.567967 -1.739003 16 6 0 -2.556696 -1.177635 0.334322 17 1 0 -3.332080 -1.091713 1.122428 18 1 0 -2.556215 -2.243185 0.025091 19 6 0 1.907104 1.351740 0.616110 20 1 0 2.495716 1.626781 1.507213 21 1 0 1.438552 2.277263 0.245837 22 6 0 2.853881 0.724326 -0.479134 23 1 0 3.149779 1.511741 -1.191203 24 1 0 3.778568 0.388169 0.024943 25 6 0 2.268567 -0.478318 -1.283568 26 1 0 1.520402 -0.087808 -1.995860 27 1 0 3.079715 -0.931612 -1.875352 28 6 0 1.569068 -1.606346 -0.425858 29 1 0 0.576247 -1.835802 -0.847112 30 1 0 2.147283 -2.541457 -0.436896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456218 0.000000 3 C 1.355705 2.379134 0.000000 4 H 2.136895 2.590535 1.090594 0.000000 5 C 2.439282 1.383625 2.765368 2.498932 0.000000 6 H 3.400476 2.163000 3.688828 3.218061 1.083578 7 C 1.504093 2.589366 2.506588 3.501942 3.769198 8 H 2.143951 2.892212 3.230941 4.116779 4.236251 9 H 2.142268 2.845081 3.224625 4.172267 3.919418 10 C 2.532697 3.908691 2.834468 3.914913 4.914429 11 H 3.456671 4.723568 3.892125 4.980637 5.770664 12 H 2.975791 4.343772 3.103764 4.085384 5.397030 13 C 2.828007 4.217887 2.496862 3.466111 4.842512 14 H 3.904125 5.311550 3.449458 4.330645 5.908427 15 H 3.013368 4.206279 2.851798 3.755814 4.682083 16 C 2.514869 3.782507 1.493595 2.185946 4.151457 17 H 3.181367 4.448692 2.146676 2.629895 4.886891 18 H 3.288047 4.355002 2.133850 2.429288 4.395402 19 C 2.655021 1.499631 3.815940 4.085899 2.340364 20 H 3.441023 2.189595 4.490673 4.585935 2.802566 21 H 2.809836 2.166129 4.132855 4.637033 3.289021 22 C 3.557434 2.422394 4.563554 4.758039 2.532276 23 H 4.243987 3.297245 5.369933 5.702574 3.605919 24 H 4.336242 3.008739 5.210826 5.195706 2.743893 25 C 3.426031 2.665535 4.119540 4.305380 2.355053 26 H 3.283409 2.957719 4.042577 4.481326 3.028980 27 H 4.510427 3.712734 5.107919 5.201184 3.178805 28 C 2.987316 2.384212 3.175891 3.069994 1.492031 29 H 2.769272 2.741563 2.690592 2.764956 2.197774 30 H 4.015342 3.350266 4.000496 3.667094 2.175137 6 7 8 9 10 6 H 0.000000 7 C 4.718166 0.000000 8 H 5.037168 1.108394 0.000000 9 H 4.874044 1.108881 1.772861 0.000000 10 C 5.920540 1.540812 2.178662 2.181516 0.000000 11 H 6.786439 2.180073 2.633007 2.393824 1.104332 12 H 6.325947 2.177925 2.386857 3.063247 1.107383 13 C 5.894864 2.538456 3.469508 2.986857 1.534992 14 H 6.952472 3.499798 4.324591 3.920881 2.184100 15 H 5.761971 2.766806 3.831217 2.809504 2.176017 16 C 5.106539 3.007371 3.847877 3.702274 2.507550 17 H 5.749949 3.582120 4.203742 4.451093 2.877409 18 H 5.309344 3.937702 4.859706 4.465711 3.469556 19 C 2.685893 3.175709 3.134141 3.083881 4.696605 20 H 2.744690 4.040142 3.790034 4.086013 5.542791 21 H 3.762066 2.769519 2.495276 2.568246 4.298951 22 C 2.779588 4.086362 4.323404 3.635682 5.525002 23 H 3.873296 4.424050 4.569192 3.761644 5.851741 24 H 2.549011 5.053675 5.230565 4.702201 6.500846 25 C 2.911714 4.072681 4.679714 3.554429 5.252680 26 H 3.799676 3.567435 4.280217 2.848726 4.611339 27 H 3.500976 5.136055 5.749584 4.534907 6.262722 28 C 2.203386 4.091092 4.825836 3.944885 5.060965 29 H 3.101160 3.757249 4.670410 3.648893 4.434665 30 H 2.462123 5.175979 5.913455 5.027450 6.076371 11 12 13 14 15 11 H 0.000000 12 H 1.769488 0.000000 13 C 2.180856 2.169996 0.000000 14 H 2.485917 2.539983 1.103766 0.000000 15 H 2.547666 3.088473 1.106797 1.770455 0.000000 16 C 3.473902 2.725791 1.535926 2.182958 2.176943 17 H 3.836331 2.652868 2.185486 2.458305 3.088449 18 H 4.327241 3.782231 2.180413 2.580851 2.446802 19 C 5.284434 5.171967 5.297804 6.386788 5.185165 20 H 6.170535 5.865181 6.204080 7.284555 6.188839 21 H 4.711995 4.770580 5.166981 6.204143 5.096192 22 C 6.005400 6.216594 5.863702 6.947236 5.455630 23 H 6.145809 6.599826 6.328370 7.373213 5.853739 24 H 7.048930 7.126888 6.780425 7.874075 6.395997 25 C 5.746094 6.089087 5.198867 6.232314 4.586690 26 H 4.950690 5.558179 4.576627 5.556754 3.853645 27 H 6.694988 7.140475 6.108651 7.095834 5.388304 28 C 5.785482 5.774234 4.690420 5.702098 4.210739 29 H 5.145602 5.201949 3.815832 4.760879 3.262591 30 H 6.810883 6.773349 5.554459 6.503717 5.031923 16 17 18 19 20 16 C 0.000000 17 H 1.108925 0.000000 18 H 1.109514 1.769747 0.000000 19 C 5.138352 5.803091 5.761424 0.000000 20 H 5.896380 6.442164 6.534167 1.102804 0.000000 21 H 5.282629 5.905704 6.036667 1.101470 1.769687 22 C 5.792540 6.642975 6.191083 1.577845 2.210945 23 H 6.490287 7.358352 6.938098 2.199141 2.778935 24 H 6.533226 7.345464 6.859556 2.186396 2.318834 25 C 5.137098 6.126362 5.301496 2.662431 3.503069 26 H 4.820810 5.854753 5.034750 3.007361 4.020270 27 H 6.059069 7.079790 6.090617 3.577163 4.281142 28 C 4.217060 5.165587 4.198437 3.154400 3.879246 29 H 3.412375 4.439344 3.277044 3.751349 4.606157 30 H 4.958045 5.878492 4.735535 4.040234 4.612502 21 22 23 24 25 21 H 0.000000 22 C 2.222691 0.000000 23 H 2.362076 1.102098 0.000000 24 H 3.015485 1.105505 1.771102 0.000000 25 C 3.259023 1.560788 2.178394 2.177867 0.000000 26 H 3.259673 2.176738 2.420929 3.067493 1.104359 27 H 4.182074 2.177741 2.538295 2.416887 1.101656 28 C 3.943428 2.661882 3.578668 3.010516 1.580320 29 H 4.342282 3.446343 4.236450 3.995171 2.212963 30 H 4.918179 3.341617 4.242922 3.384833 2.233407 26 27 28 29 30 26 H 0.000000 27 H 1.777071 0.000000 28 C 2.184773 2.199626 0.000000 29 H 2.294894 2.853452 1.102632 0.000000 30 H 2.973843 2.351634 1.099494 1.770417 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): 1.7518891 0.6400418 0.5766067 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 414.7254039773 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.733767285642E-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=4.34D-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 0.000154828 -0.001889581 -0.000504344 2 6 0.000104391 -0.001308452 0.000218534 3 6 -0.000666848 -0.001477986 -0.001143284 4 1 -0.000063933 -0.000223596 -0.000225317 5 6 0.001930526 -0.000156385 0.000673766 6 1 0.000188830 0.000124789 0.000047523 7 6 0.001279898 -0.001117744 -0.000370281 8 1 0.000206983 -0.000108601 -0.000032093 9 1 0.000125799 -0.000154129 -0.000031181 10 6 0.000994136 0.001028271 -0.000463806 11 1 0.000188822 0.000083574 -0.000078228 12 1 0.000110595 0.000218843 -0.000070298 13 6 -0.001412071 0.001252283 0.000436031 14 1 -0.000143421 0.000230631 0.000086407 15 1 -0.000194341 -0.000012572 0.000030841 16 6 -0.002199177 0.001311018 0.000745634 17 1 -0.000057431 0.000347807 0.000125369 18 1 -0.000462698 0.000118703 0.000153096 19 6 -0.001374285 0.000136738 0.000188531 20 1 -0.000082512 0.000012375 -0.000007574 21 1 -0.000210014 -0.000009982 0.000104433 22 6 -0.001562289 0.001825151 -0.000967457 23 1 -0.000373932 0.000174014 -0.000126011 24 1 -0.000028091 0.000351819 -0.000186805 25 6 0.000217393 0.000192562 0.000131905 26 1 -0.000065475 -0.000142445 0.000030576 27 1 0.000061118 0.000117797 0.000001792 28 6 0.002701958 -0.000731868 0.000998883 29 1 0.000259391 -0.000233817 0.000132042 30 1 0.000371849 0.000040783 0.000101315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701958 RMS 0.000738744 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 = 0.004220785 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.08600 # 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 -0.524817 0.283817 0.542720 2 6 0 0.893882 0.272114 0.872330 3 6 0 -1.217032 -0.830300 0.884166 4 1 0 -0.785195 -1.588335 1.538510 5 6 0 1.554185 -0.942689 0.912228 6 1 0 2.409058 -1.111092 1.556460 7 6 0 -1.156790 1.428518 -0.200915 8 1 0 -1.042843 2.358816 0.390825 9 1 0 -0.605616 1.595612 -1.148570 10 6 0 -2.648590 1.188411 -0.501784 11 1 0 -2.978262 1.851244 -1.321298 12 1 0 -3.254506 1.464345 0.383103 13 6 0 -2.914336 -0.279707 -0.862367 14 1 0 -3.968261 -0.423708 -1.157029 15 1 0 -2.302109 -0.568517 -1.738022 16 6 0 -2.563843 -1.173285 0.336714 17 1 0 -3.335001 -1.078126 1.127990 18 1 0 -2.574182 -2.239589 0.030647 19 6 0 1.902600 1.352161 0.616773 20 1 0 2.492548 1.627160 1.507010 21 1 0 1.430293 2.277083 0.249933 22 6 0 2.848685 0.730286 -0.482290 23 1 0 3.135314 1.519117 -1.196604 24 1 0 3.778111 0.401660 0.017983 25 6 0 2.269275 -0.477697 -1.283120 26 1 0 1.517501 -0.093228 -1.994917 27 1 0 3.082252 -0.927055 -1.875415 28 6 0 1.578001 -1.608747 -0.422559 29 1 0 0.586096 -1.845145 -0.842127 30 1 0 2.162169 -2.540172 -0.432853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456532 0.000000 3 C 1.355361 2.381473 0.000000 4 H 2.136434 2.593138 1.090536 0.000000 5 C 2.441946 1.383235 2.773637 2.506349 0.000000 6 H 3.403096 2.162649 3.698562 3.229758 1.083607 7 C 1.504235 2.587350 2.506649 3.502155 3.769761 8 H 2.144071 2.887399 3.231747 4.118685 4.232771 9 H 2.141914 2.843269 3.223491 4.170152 3.918495 10 C 2.533711 3.908567 2.836443 3.917316 4.919790 11 H 3.456990 4.722197 3.893157 4.981842 5.773887 12 H 2.978308 4.343947 3.109301 4.092837 5.403451 13 C 2.828715 4.220924 2.496872 3.465539 4.853494 14 H 3.904746 5.314405 3.449790 4.330612 5.920183 15 H 3.014470 4.211289 2.849876 3.751896 4.694128 16 C 2.514600 3.785753 1.493734 2.186361 4.164438 17 H 3.177194 4.446567 2.146313 2.632556 4.895817 18 H 3.290850 4.364006 2.134583 2.428633 4.416169 19 C 2.653148 1.499774 3.816640 4.089053 2.339877 20 H 3.440773 2.189681 4.493110 4.591732 2.799717 21 H 2.807363 2.166798 4.131151 4.637917 3.289516 22 C 3.553941 2.422019 4.564284 4.760748 2.533625 23 H 4.236481 3.295379 5.365844 5.701534 3.606609 24 H 4.336407 3.010892 5.217227 5.205367 2.748235 25 C 3.423528 2.664562 4.120169 4.304056 2.355234 26 H 3.279151 2.956938 4.038572 4.474691 3.028931 27 H 4.508275 3.711748 5.109648 5.200896 3.179023 28 C 2.989215 2.383777 3.182094 3.070977 1.491931 29 H 2.772077 2.741693 2.694674 2.759315 2.197586 30 H 4.018278 3.349778 4.009639 3.671406 2.175050 6 7 8 9 10 6 H 0.000000 7 C 4.717336 0.000000 8 H 5.031360 1.108420 0.000000 9 H 4.871519 1.108947 1.772959 0.000000 10 C 5.924853 1.540662 2.178308 2.181258 0.000000 11 H 6.788235 2.179843 2.633409 2.392620 1.104371 12 H 6.331318 2.177790 2.385706 3.062657 1.107383 13 C 5.905967 2.538606 3.469118 2.988129 1.534930 14 H 6.964605 3.499895 4.323929 3.922385 2.183988 15 H 5.774349 2.768141 3.832365 2.812294 2.176035 16 C 5.120683 3.006364 3.846051 3.702365 2.507562 17 H 5.760112 3.576850 4.196424 4.447600 2.874807 18 H 5.332382 3.939242 4.860047 4.469292 3.469899 19 C 2.684609 3.167698 3.120903 3.076825 4.689489 20 H 2.739971 4.034122 3.778912 4.080652 5.537062 21 H 3.760947 2.759769 2.478494 2.562253 4.288073 22 C 2.782166 4.075602 4.307950 3.622833 5.516366 23 H 3.876185 4.407013 4.547749 3.742020 5.834868 24 H 2.555315 5.045355 5.216423 4.690782 6.495508 25 C 2.912722 4.067277 4.670976 3.547071 5.250885 26 H 3.800421 3.561739 4.273130 2.841850 4.607424 27 H 3.502118 5.130512 5.740140 4.526867 6.261359 28 C 2.203369 4.093066 4.824103 3.945021 5.068968 29 H 3.100846 3.763732 4.674067 3.654161 4.447638 30 H 2.461827 5.178783 5.911906 5.027683 6.086911 11 12 13 14 15 11 H 0.000000 12 H 1.769459 0.000000 13 C 2.180746 2.169937 0.000000 14 H 2.486461 2.538936 1.103776 0.000000 15 H 2.546779 3.088488 1.106799 1.770476 0.000000 16 C 3.473977 2.726950 1.535943 2.183007 2.176874 17 H 3.835034 2.650565 2.185396 2.459796 3.088785 18 H 4.327348 3.782352 2.180440 2.579041 2.448407 19 C 5.275226 5.163615 5.296576 6.384911 5.187836 20 H 6.162735 5.858183 6.203586 7.283215 6.191928 21 H 4.699517 4.756639 5.162381 6.198241 5.097080 22 C 5.992812 6.207792 5.863186 6.946778 5.458428 23 H 6.123860 6.582421 6.320264 7.364571 5.849523 24 H 7.038718 7.121819 6.784403 7.878335 6.402646 25 C 5.741259 6.087690 5.204426 6.239043 4.594860 26 H 4.944352 5.554553 4.578058 5.559214 3.857631 27 H 6.689979 7.139622 6.115913 7.104870 5.398035 28 C 5.791269 5.783260 4.705408 5.718809 4.227029 29 H 5.157280 5.215758 3.834583 4.781402 3.282398 30 H 6.818937 6.785448 5.573606 6.525797 5.051799 16 17 18 19 20 16 C 0.000000 17 H 1.108989 0.000000 18 H 1.109409 1.769746 0.000000 19 C 5.138621 5.796559 5.769383 0.000000 20 H 5.897387 6.436036 6.542412 1.102808 0.000000 21 H 5.278796 5.893762 6.040217 1.101419 1.769471 22 C 5.795672 6.640883 6.204091 1.577893 2.211002 23 H 6.486947 7.349448 6.944952 2.199044 2.781070 24 H 6.542356 7.349710 6.879534 2.186217 2.317698 25 C 5.144583 6.130405 5.318770 2.663161 3.502157 26 H 4.822903 5.854002 5.044962 3.009713 4.021684 27 H 6.068981 7.086918 6.111552 3.577346 4.279318 28 C 4.233319 5.179126 4.224213 3.154767 3.876948 29 H 3.429749 4.454736 3.302223 3.752911 4.605422 30 H 4.979539 5.898533 4.768460 4.039721 4.608565 21 22 23 24 25 21 H 0.000000 22 C 2.222739 0.000000 23 H 2.360948 1.102114 0.000000 24 H 3.013845 1.105487 1.771192 0.000000 25 C 3.262354 1.560855 2.178250 2.177780 0.000000 26 H 3.265781 2.176756 2.419562 3.067090 1.104371 27 H 4.184802 2.177643 2.539165 2.415504 1.101666 28 C 3.946357 2.662570 3.578813 3.012690 1.580411 29 H 4.347186 3.446975 4.235850 3.997110 2.213025 30 H 4.920140 3.342101 4.243601 3.386576 2.233434 26 27 28 29 30 26 H 0.000000 27 H 1.777075 0.000000 28 C 2.184666 2.199606 0.000000 29 H 2.294701 2.853309 1.102632 0.000000 30 H 2.973748 2.351528 1.099505 1.770473 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): 1.7516666 0.6396006 0.5760972 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 414.6758935646 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.729702524288E-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=1.30D-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=7.14D-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 0.000151598 -0.001810901 -0.000514678 2 6 0.000092890 -0.001264687 0.000190520 3 6 -0.000638699 -0.001410821 -0.001112443 4 1 -0.000063209 -0.000212292 -0.000216014 5 6 0.001833713 -0.000155382 0.000652979 6 1 0.000176255 0.000119888 0.000049333 7 6 0.001225318 -0.001076903 -0.000384246 8 1 0.000200034 -0.000104625 -0.000034448 9 1 0.000118385 -0.000149556 -0.000033529 10 6 0.000951861 0.000991957 -0.000432640 11 1 0.000179377 0.000079761 -0.000073439 12 1 0.000109271 0.000210905 -0.000065536 13 6 -0.001378714 0.001222947 0.000442869 14 1 -0.000139830 0.000224101 0.000089286 15 1 -0.000193192 -0.000009470 0.000029477 16 6 -0.002080389 0.001266079 0.000713083 17 1 -0.000048837 0.000329788 0.000120152 18 1 -0.000438928 0.000118219 0.000145645 19 6 -0.001321895 0.000112378 0.000200312 20 1 -0.000078752 0.000006768 -0.000005073 21 1 -0.000199793 -0.000009799 0.000105252 22 6 -0.001529286 0.001750983 -0.000928997 23 1 -0.000365207 0.000164700 -0.000119821 24 1 -0.000030827 0.000340522 -0.000182266 25 6 0.000204529 0.000185423 0.000133489 26 1 -0.000064228 -0.000138659 0.000032761 27 1 0.000057036 0.000115840 0.000000023 28 6 0.002648238 -0.000710266 0.000970589 29 1 0.000257804 -0.000230495 0.000126934 30 1 0.000365479 0.000043598 0.000100424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648238 RMS 0.000712680 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 = 0.004350079 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.26141 # 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 -0.524302 0.277676 0.540925 2 6 0 0.894149 0.267835 0.872952 3 6 0 -1.219129 -0.835020 0.880376 4 1 0 -0.787524 -1.597109 1.530050 5 6 0 1.560372 -0.943248 0.914458 6 1 0 2.416316 -1.106314 1.558692 7 6 0 -1.152624 1.424857 -0.202271 8 1 0 -1.034707 2.354719 0.389426 9 1 0 -0.600819 1.589558 -1.150054 10 6 0 -2.645368 1.191792 -0.503227 11 1 0 -2.971122 1.854626 -1.324358 12 1 0 -3.250237 1.472965 0.380726 13 6 0 -2.919049 -0.275534 -0.860822 14 1 0 -3.974234 -0.414683 -1.153340 15 1 0 -2.309867 -0.568965 -1.737066 16 6 0 -2.570850 -1.168933 0.339081 17 1 0 -3.337666 -1.064771 1.133527 18 1 0 -2.591854 -2.235859 0.036111 19 6 0 1.898113 1.352516 0.617500 20 1 0 2.489421 1.627330 1.506899 21 1 0 1.422149 2.276903 0.254207 22 6 0 2.843416 0.736208 -0.485430 23 1 0 3.120680 1.526396 -1.201962 24 1 0 3.777546 0.415181 0.010959 25 6 0 2.269966 -0.477078 -1.282652 26 1 0 1.514542 -0.098689 -1.993863 27 1 0 3.084726 -0.922419 -1.875550 28 6 0 1.587068 -1.611157 -0.419237 29 1 0 0.596202 -1.854686 -0.837174 30 1 0 2.177339 -2.538753 -0.428703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456825 0.000000 3 C 1.355030 2.383755 0.000000 4 H 2.135995 2.595731 1.090476 0.000000 5 C 2.444596 1.382859 2.781816 2.513783 0.000000 6 H 3.405659 2.162295 3.708123 3.241342 1.083637 7 C 1.504378 2.585360 2.506710 3.502359 3.770326 8 H 2.144195 2.882597 3.232566 4.120567 4.229265 9 H 2.141565 2.841555 3.222349 4.168053 3.917661 10 C 2.534716 3.908420 2.838395 3.919664 4.925087 11 H 3.457308 4.720847 3.894166 4.982993 5.777096 12 H 2.980789 4.344025 3.114779 4.100153 5.409706 13 C 2.829444 4.223944 2.496903 3.465000 4.864430 14 H 3.905372 5.317222 3.450115 4.330570 5.931867 15 H 3.015674 4.216414 2.848070 3.748154 4.706317 16 C 2.514315 3.788870 1.493870 2.186777 4.177199 17 H 3.173068 4.444322 2.145943 2.635116 4.904441 18 H 3.293549 4.372756 2.135300 2.428057 4.436588 19 C 2.651271 1.499911 3.817279 4.092149 2.339399 20 H 3.440523 2.189751 4.495447 4.597381 2.796783 21 H 2.804957 2.167483 4.129468 4.638793 3.290047 22 C 3.550378 2.421615 4.564916 4.763429 2.535047 23 H 4.228812 3.293431 5.361564 5.700372 3.607345 24 H 4.336550 3.013092 5.223567 5.215057 2.752726 25 C 3.420968 2.663531 4.120752 4.302791 2.355447 26 H 3.274704 2.955986 4.034401 4.467967 3.028813 27 H 4.506069 3.710741 5.111353 5.200734 3.179345 28 C 2.991235 2.383380 3.188436 3.072231 1.491830 29 H 2.775185 2.741970 2.699097 2.754050 2.197398 30 H 4.021357 3.349301 4.019003 3.676114 2.174940 6 7 8 9 10 6 H 0.000000 7 C 4.716477 0.000000 8 H 5.025485 1.108447 0.000000 9 H 4.869101 1.109012 1.773057 0.000000 10 C 5.929035 1.540513 2.177949 2.181005 0.000000 11 H 6.789966 2.179613 2.633790 2.391438 1.104410 12 H 6.336412 2.177655 2.384563 3.062074 1.107383 13 C 5.916956 2.538755 3.468732 2.989383 1.534868 14 H 6.976576 3.499989 4.323256 3.923891 2.183871 15 H 5.786845 2.769500 3.833527 2.815075 2.176047 16 C 5.134511 3.005358 3.844268 3.702407 2.507600 17 H 5.769819 3.571696 4.189298 4.444157 2.872336 18 H 5.354987 3.940691 4.860344 4.472697 3.470236 19 C 2.683324 3.159787 3.107710 3.070032 4.682423 20 H 2.735113 4.028244 3.767933 4.075587 5.531398 21 H 3.759815 2.750239 2.461805 2.556716 4.277368 22 C 2.784913 4.064819 4.292411 3.610081 5.507688 23 H 3.879240 4.389855 4.526133 3.722398 5.817861 24 H 2.561908 5.037013 5.202195 4.679444 6.490096 25 C 2.913862 4.061860 4.662165 3.539771 5.249109 26 H 3.801204 3.555948 4.265905 2.834950 4.603498 27 H 3.503514 5.124910 5.730574 4.518807 6.259963 28 C 2.203343 4.095164 4.822428 3.945316 5.077115 29 H 3.100492 3.770530 4.677981 3.659722 4.460978 30 H 2.461449 5.181711 5.910384 5.028067 6.097624 11 12 13 14 15 11 H 0.000000 12 H 1.769430 0.000000 13 C 2.180633 2.169880 0.000000 14 H 2.487015 2.537863 1.103787 0.000000 15 H 2.545855 3.088497 1.106801 1.770496 0.000000 16 C 3.474069 2.728173 1.535959 2.183049 2.176800 17 H 3.833853 2.648482 2.185306 2.461218 3.089093 18 H 4.327445 3.782539 2.180463 2.577295 2.449941 19 C 5.266153 5.155199 5.295378 6.383050 5.190680 20 H 6.155096 5.851134 6.203108 7.281863 6.195175 21 H 4.687325 4.742733 5.157929 6.192478 5.098243 22 C 5.980260 6.198842 5.862640 6.946295 5.461355 23 H 6.101866 6.564781 6.312025 7.355812 5.845316 24 H 7.028485 7.116556 6.788334 7.882536 6.409426 25 C 5.736514 6.086225 5.210033 6.245851 4.603239 26 H 4.938103 5.550846 4.579496 5.561744 3.861763 27 H 6.684989 7.138655 6.123189 7.113951 5.407933 28 C 5.797240 5.792346 4.720591 5.735726 4.243695 29 H 5.169346 5.229879 3.853734 4.802339 3.302745 30 H 6.827197 6.797620 5.593036 6.548177 5.072169 16 17 18 19 20 16 C 0.000000 17 H 1.109054 0.000000 18 H 1.109307 1.769747 0.000000 19 C 5.138760 5.789900 5.777045 0.000000 20 H 5.898240 6.429756 6.550328 1.102814 0.000000 21 H 5.274944 5.881822 6.043575 1.101369 1.769251 22 C 5.798591 6.638549 6.216699 1.577938 2.211060 23 H 6.483296 7.340225 6.951290 2.198942 2.783273 24 H 6.551276 7.353684 6.899123 2.186037 2.316551 25 C 5.151910 6.134235 5.335704 2.663882 3.501184 26 H 4.824777 5.853017 5.054777 3.012032 4.023041 27 H 6.078725 7.093795 6.132139 3.577524 4.277449 28 C 4.249575 5.192555 4.249822 3.155143 3.874537 29 H 3.447325 4.470229 3.327404 3.754622 4.604714 30 H 5.001119 5.918485 4.801353 4.039119 4.604368 21 22 23 24 25 21 H 0.000000 22 C 2.222791 0.000000 23 H 2.359809 1.102129 0.000000 24 H 3.012154 1.105468 1.771285 0.000000 25 C 3.265752 1.560920 2.178103 2.177694 0.000000 26 H 3.271970 2.176770 2.418199 3.066685 1.104384 27 H 4.187563 2.177547 2.540021 2.414144 1.101676 28 C 3.949396 2.663252 3.578947 3.014847 1.580496 29 H 4.352393 3.447670 4.235301 3.999072 2.213084 30 H 4.922115 3.342491 4.244203 3.388169 2.233452 26 27 28 29 30 26 H 0.000000 27 H 1.777078 0.000000 28 C 2.184552 2.199588 0.000000 29 H 2.294516 2.853085 1.102631 0.000000 30 H 2.973707 2.351436 1.099519 1.770533 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): 1.7514580 0.6391652 0.5755859 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 414.6267725142 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.725782751371E-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=9.93D-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 0.000148151 -0.001732927 -0.000522038 2 6 0.000082459 -0.001219827 0.000165454 3 6 -0.000611597 -0.001344294 -0.001080698 4 1 -0.000062414 -0.000201217 -0.000206776 5 6 0.001740375 -0.000152613 0.000631905 6 1 0.000164343 0.000115093 0.000050707 7 6 0.001171291 -0.001037461 -0.000398003 8 1 0.000193234 -0.000100642 -0.000037012 9 1 0.000111038 -0.000145336 -0.000035874 10 6 0.000909114 0.000955027 -0.000401218 11 1 0.000169865 0.000076129 -0.000068521 12 1 0.000107859 0.000202738 -0.000060663 13 6 -0.001345251 0.001192661 0.000447575 14 1 -0.000136164 0.000217506 0.000091752 15 1 -0.000191781 -0.000006411 0.000028083 16 6 -0.001965034 0.001219710 0.000679598 17 1 -0.000040939 0.000311882 0.000114862 18 1 -0.000415537 0.000117245 0.000138119 19 6 -0.001267721 0.000089481 0.000210909 20 1 -0.000074806 0.000001562 -0.000002798 21 1 -0.000189605 -0.000009640 0.000105720 22 6 -0.001493188 0.001676557 -0.000890621 23 1 -0.000355995 0.000155402 -0.000113653 24 1 -0.000033303 0.000329048 -0.000177610 25 6 0.000192711 0.000177790 0.000134766 26 1 -0.000062635 -0.000134792 0.000034621 27 1 0.000053106 0.000113481 -0.000001453 28 6 0.002588968 -0.000686163 0.000941711 29 1 0.000255473 -0.000226209 0.000121957 30 1 0.000357982 0.000046221 0.000099198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588968 RMS 0.000686514 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 = 0.004492152 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.43681 # 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 -0.523779 0.271578 0.539039 2 6 0 0.894390 0.263555 0.873513 3 6 0 -1.221211 -0.839687 0.876557 4 1 0 -0.789913 -1.605745 1.521648 5 6 0 1.566469 -0.943817 0.916699 6 1 0 2.423356 -1.101554 1.561059 7 6 0 -1.148490 1.421194 -0.203730 8 1 0 -1.026545 2.350638 0.387861 9 1 0 -0.596148 1.583442 -1.151698 10 6 0 -2.642177 1.195170 -0.504613 11 1 0 -2.964112 1.857984 -1.327318 12 1 0 -3.245867 1.481568 0.378469 13 6 0 -2.923824 -0.271312 -0.859203 14 1 0 -3.980289 -0.405594 -1.149415 15 1 0 -2.317856 -0.569305 -1.736138 16 6 0 -2.577719 -1.164585 0.341418 17 1 0 -3.340086 -1.051658 1.139032 18 1 0 -2.609226 -2.232003 0.041473 19 6 0 1.893649 1.352805 0.618291 20 1 0 2.486343 1.627293 1.506878 21 1 0 1.414126 2.276722 0.258660 22 6 0 2.838078 0.742091 -0.488554 23 1 0 3.105883 1.533573 -1.207277 24 1 0 3.776876 0.428730 0.003869 25 6 0 2.270644 -0.476463 -1.282161 26 1 0 1.511536 -0.104191 -1.992702 27 1 0 3.087137 -0.917713 -1.875751 28 6 0 1.596264 -1.613568 -0.415890 29 1 0 0.606558 -1.864403 -0.832249 30 1 0 2.192769 -2.537196 -0.424452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457100 0.000000 3 C 1.354710 2.385983 0.000000 4 H 2.135578 2.598315 1.090415 0.000000 5 C 2.447232 1.382498 2.789912 2.521240 0.000000 6 H 3.408169 2.161938 3.717523 3.252824 1.083668 7 C 1.504522 2.583397 2.506769 3.502552 3.770894 8 H 2.144323 2.877806 3.233403 4.122431 4.225733 9 H 2.141218 2.839945 3.221192 4.165962 3.916914 10 C 2.535713 3.908253 2.840320 3.921956 4.930323 11 H 3.457629 4.719523 3.895150 4.984091 5.780299 12 H 2.983223 4.344002 3.120184 4.107319 5.415787 13 C 2.830199 4.226954 2.496959 3.464497 4.875327 14 H 3.906008 5.320008 3.450436 4.330524 5.943486 15 H 3.016990 4.221665 2.846386 3.744595 4.718663 16 C 2.514019 3.791866 1.494004 2.187193 4.189747 17 H 3.168996 4.441967 2.145568 2.637573 4.912774 18 H 3.296147 4.381258 2.136000 2.427553 4.456666 19 C 2.649394 1.500041 3.817862 4.095190 2.338924 20 H 3.440278 2.189806 4.497694 4.602892 2.793759 21 H 2.802622 2.168182 4.127809 4.639664 3.290607 22 C 3.546746 2.421187 4.565454 4.766086 2.536536 23 H 4.220983 3.291403 5.357095 5.699086 3.608120 24 H 4.336673 3.015342 5.229850 5.224778 2.757362 25 C 3.418352 2.662449 4.121292 4.301585 2.355688 26 H 3.270080 2.954876 4.030075 4.461165 3.028630 27 H 4.503814 3.709715 5.113037 5.200695 3.179763 28 C 2.993367 2.383019 3.194914 3.073753 1.491727 29 H 2.778580 2.742384 2.703849 2.749158 2.197208 30 H 4.024569 3.348837 4.028575 3.681209 2.174809 6 7 8 9 10 6 H 0.000000 7 C 4.715594 0.000000 8 H 5.019546 1.108475 0.000000 9 H 4.866792 1.109076 1.773154 0.000000 10 C 5.933090 1.540362 2.177586 2.180758 0.000000 11 H 6.791641 2.179384 2.634144 2.390285 1.104449 12 H 6.341224 2.177519 2.383434 3.061502 1.107384 13 C 5.927841 2.538904 3.468351 2.990609 1.534806 14 H 6.988397 3.500080 4.322573 3.925389 2.183749 15 H 5.799473 2.770881 3.834700 2.817830 2.176054 16 C 5.148033 3.004353 3.842537 3.702387 2.507662 17 H 5.779088 3.566665 4.182386 4.440765 2.869997 18 H 5.377168 3.942046 4.860604 4.475909 3.470564 19 C 2.682029 3.151984 3.094560 3.063518 4.675412 20 H 2.730112 4.022520 3.757101 4.070836 5.525807 21 H 3.758662 2.740937 2.445206 2.551657 4.266841 22 C 2.787819 4.054015 4.276779 3.597436 5.498975 23 H 3.882450 4.372577 4.504334 3.702785 5.800728 24 H 2.568779 5.028650 5.187874 4.668194 6.484614 25 C 2.915126 4.056427 4.653271 3.532525 5.247356 26 H 3.802021 3.550066 4.258536 2.828026 4.599574 27 H 3.505149 5.119247 5.720878 4.510723 6.258541 28 C 2.203308 4.097374 4.820796 3.945752 5.085397 29 H 3.100099 3.777616 4.682122 3.665540 4.474663 30 H 2.460994 5.184746 5.908871 5.028579 6.108493 11 12 13 14 15 11 H 0.000000 12 H 1.769402 0.000000 13 C 2.180517 2.169823 0.000000 14 H 2.487579 2.536767 1.103799 0.000000 15 H 2.544899 3.088503 1.106803 1.770517 0.000000 16 C 3.474176 2.729455 1.535974 2.183083 2.176724 17 H 3.832787 2.646615 2.185214 2.462569 3.089373 18 H 4.327531 3.782789 2.180481 2.575616 2.451401 19 C 5.257227 5.146719 5.294222 6.381214 5.193709 20 H 6.147629 5.844037 6.202657 7.280512 6.198590 21 H 4.675429 4.728864 5.153631 6.186858 5.099684 22 C 5.967759 6.189745 5.862071 6.945793 5.464419 23 H 6.079843 6.546909 6.303660 7.346942 5.841124 24 H 7.018243 7.111097 6.792226 7.886683 6.416343 25 C 5.731871 6.084691 5.215695 6.252744 4.611838 26 H 4.931966 5.547068 4.580957 5.564362 3.866057 27 H 6.680036 7.137576 6.130486 7.123085 5.418009 28 C 5.803395 5.801474 4.735965 5.752843 4.260736 29 H 5.181789 5.244286 3.873275 4.823679 3.323626 30 H 6.835656 6.809839 5.612732 6.570840 5.093020 16 17 18 19 20 16 C 0.000000 17 H 1.109119 0.000000 18 H 1.109207 1.769748 0.000000 19 C 5.138778 5.783131 5.784415 0.000000 20 H 5.898950 6.423346 6.557927 1.102822 0.000000 21 H 5.271079 5.869899 6.046746 1.101317 1.769026 22 C 5.801304 6.635985 6.228908 1.577981 2.211119 23 H 6.479340 7.330697 6.957113 2.198837 2.785543 24 H 6.559990 7.357398 6.918325 2.185857 2.315397 25 C 5.159084 6.137860 5.352295 2.664595 3.500150 26 H 4.826443 5.851811 5.064201 3.014321 4.024344 27 H 6.088298 7.100427 6.152370 3.577697 4.275534 28 C 4.265821 5.205870 4.275253 3.155525 3.872010 29 H 3.465091 4.485812 3.352579 3.756474 4.604025 30 H 5.022765 5.938332 4.834189 4.038428 4.599912 21 22 23 24 25 21 H 0.000000 22 C 2.222849 0.000000 23 H 2.358662 1.102146 0.000000 24 H 3.010412 1.105449 1.771379 0.000000 25 C 3.269217 1.560983 2.177952 2.177609 0.000000 26 H 3.278242 2.176779 2.416838 3.066278 1.104400 27 H 4.190357 2.177452 2.540869 2.412804 1.101686 28 C 3.952537 2.663928 3.579069 3.016993 1.580576 29 H 4.357885 3.448423 4.234797 4.001058 2.213138 30 H 4.924098 3.342792 4.244733 3.389627 2.233461 26 27 28 29 30 26 H 0.000000 27 H 1.777080 0.000000 28 C 2.184429 2.199570 0.000000 29 H 2.294337 2.852786 1.102629 0.000000 30 H 2.973718 2.351359 1.099537 1.770597 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): 1.7512670 0.6387342 0.5750723 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 414.5779894209 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000063 0.000373 0.000037 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) = 0.722008597099E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=9.93D-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=5.39D-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=3.88D-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 0.000144487 -0.001655629 -0.000526672 2 6 0.000073015 -0.001174082 0.000143000 3 6 -0.000585309 -0.001278464 -0.001048043 4 1 -0.000061518 -0.000190371 -0.000197578 5 6 0.001649915 -0.000148541 0.000610617 6 1 0.000152999 0.000110366 0.000051676 7 6 0.001118009 -0.000999213 -0.000411531 8 1 0.000186597 -0.000096655 -0.000039765 9 1 0.000103770 -0.000141436 -0.000038206 10 6 0.000866173 0.000917659 -0.000369576 11 1 0.000160320 0.000072676 -0.000063498 12 1 0.000106374 0.000194384 -0.000055690 13 6 -0.001311423 0.001161501 0.000450421 14 1 -0.000132392 0.000210850 0.000093829 15 1 -0.000190099 -0.000003402 0.000026681 16 6 -0.001852933 0.001171985 0.000645386 17 1 -0.000033698 0.000294106 0.000109532 18 1 -0.000392536 0.000115799 0.000130533 19 6 -0.001212313 0.000068138 0.000220224 20 1 -0.000070740 -0.000003226 -0.000000753 21 1 -0.000179499 -0.000009502 0.000105828 22 6 -0.001454319 0.001602136 -0.000852307 23 1 -0.000346335 0.000146156 -0.000107509 24 1 -0.000035541 0.000317429 -0.000172819 25 6 0.000181957 0.000169751 0.000135769 26 1 -0.000060706 -0.000130847 0.000036160 27 1 0.000049351 0.000110765 -0.000002640 28 6 0.002524493 -0.000659912 0.000912190 29 1 0.000252440 -0.000221057 0.000117072 30 1 0.000349461 0.000048637 0.000097670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524493 RMS 0.000660261 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 = 0.004648219 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.61222 # 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 -0.523248 0.265522 0.537064 2 6 0 0.894607 0.259275 0.874017 3 6 0 -1.223279 -0.844299 0.872708 4 1 0 -0.792362 -1.614243 1.513307 5 6 0 1.572477 -0.944391 0.918951 6 1 0 2.430184 -1.096809 1.563556 7 6 0 -1.144387 1.417525 -0.205297 8 1 0 -1.018346 2.346574 0.386110 9 1 0 -0.591608 1.577246 -1.153514 10 6 0 -2.639017 1.198546 -0.505936 11 1 0 -2.957241 1.861322 -1.330166 12 1 0 -3.241388 1.490146 0.376344 13 6 0 -2.928663 -0.267039 -0.857511 14 1 0 -3.986427 -0.396438 -1.145250 15 1 0 -2.326081 -0.569532 -1.735242 16 6 0 -2.584452 -1.160245 0.343721 17 1 0 -3.342270 -1.038800 1.144503 18 1 0 -2.626294 -2.228032 0.046724 19 6 0 1.889214 1.353029 0.619146 20 1 0 2.483323 1.627051 1.506944 21 1 0 1.406228 2.276541 0.263290 22 6 0 2.832675 0.747933 -0.491660 23 1 0 3.090926 1.540644 -1.212546 24 1 0 3.776102 0.442306 -0.003286 25 6 0 2.271312 -0.475854 -1.281647 26 1 0 1.508494 -0.109737 -1.991440 27 1 0 3.089489 -0.912946 -1.876010 28 6 0 1.605580 -1.615974 -0.412521 29 1 0 0.617156 -1.874275 -0.827350 30 1 0 2.208439 -2.535500 -0.420103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457357 0.000000 3 C 1.354402 2.388162 0.000000 4 H 2.135180 2.600890 1.090354 0.000000 5 C 2.449856 1.382150 2.797930 2.528721 0.000000 6 H 3.410629 2.161579 3.726771 3.264210 1.083700 7 C 1.504667 2.581464 2.506824 3.502733 3.771463 8 H 2.144455 2.873023 3.234262 4.124284 4.222172 9 H 2.140875 2.838444 3.220010 4.163874 3.916252 10 C 2.536703 3.908068 2.842215 3.924189 4.935501 11 H 3.457954 4.718232 3.896109 4.985137 5.783502 12 H 2.985602 4.343866 3.125504 4.114322 5.421687 13 C 2.830986 4.229963 2.497042 3.464032 4.886194 14 H 3.906659 5.322771 3.450757 4.330476 5.955048 15 H 3.018426 4.227053 2.844832 3.741228 4.731175 16 C 2.513714 3.794747 1.494136 2.187609 4.202088 17 H 3.164984 4.439514 2.145187 2.639921 4.920826 18 H 3.298644 4.389516 2.136684 2.427119 4.476405 19 C 2.647523 1.500167 3.818397 4.098180 2.338449 20 H 3.440043 2.189847 4.499859 4.608270 2.790643 21 H 2.800362 2.168896 4.126178 4.640533 3.291190 22 C 3.543051 2.420737 4.565902 4.768717 2.538086 23 H 4.212995 3.289296 5.352439 5.697677 3.608928 24 H 4.336778 3.017644 5.236080 5.234532 2.762139 25 C 3.415686 2.661319 4.121791 4.300442 2.355956 26 H 3.265291 2.953619 4.025606 4.454293 3.028385 27 H 4.501509 3.708673 5.114698 5.200775 3.180271 28 C 2.995605 2.382692 3.201521 3.075539 1.491622 29 H 2.782243 2.742929 2.708920 2.744637 2.197019 30 H 4.027904 3.348382 4.038342 3.686678 2.174659 6 7 8 9 10 6 H 0.000000 7 C 4.714687 0.000000 8 H 5.013544 1.108504 0.000000 9 H 4.864593 1.109140 1.773249 0.000000 10 C 5.937023 1.540212 2.177221 2.180517 0.000000 11 H 6.793269 2.179157 2.634462 2.389168 1.104488 12 H 6.345749 2.177382 2.382327 3.060945 1.107384 13 C 5.938630 2.539051 3.467980 2.991794 1.534744 14 H 7.000075 3.500166 4.321885 3.926868 2.183623 15 H 5.812241 2.772278 3.835880 2.820542 2.176056 16 C 5.161259 3.003349 3.840868 3.702296 2.507746 17 H 5.787935 3.561766 4.175709 4.437423 2.867792 18 H 5.398927 3.943304 4.860834 4.478913 3.470883 19 C 2.680721 3.144296 3.081451 3.057298 4.668463 20 H 2.724966 4.016958 3.746421 4.066414 5.520297 21 H 3.757482 2.731871 2.428692 2.547095 4.256499 22 C 2.790875 4.043190 4.261044 3.584903 5.490234 23 H 3.885805 4.355180 4.482336 3.683189 5.783475 24 H 2.575920 5.020267 5.173451 4.657039 6.479067 25 C 2.916506 4.050977 4.644282 3.525330 5.245634 26 H 3.802869 3.544096 4.251014 2.821074 4.595669 27 H 3.507007 5.113521 5.711039 4.502615 6.257099 28 C 2.203266 4.099680 4.819189 3.946310 5.093805 29 H 3.099670 3.784961 4.686461 3.671579 4.488674 30 H 2.460468 5.187869 5.907348 5.029198 6.119501 11 12 13 14 15 11 H 0.000000 12 H 1.769375 0.000000 13 C 2.180400 2.169768 0.000000 14 H 2.488152 2.535652 1.103813 0.000000 15 H 2.543914 3.088503 1.106805 1.770537 0.000000 16 C 3.474297 2.730788 1.535987 2.183110 2.176645 17 H 3.831833 2.644960 2.185119 2.463846 3.089625 18 H 4.327606 3.783099 2.180495 2.574005 2.452785 19 C 5.248457 5.138173 5.293116 6.379411 5.196931 20 H 6.140343 5.836893 6.202243 7.279170 6.202186 21 H 4.663836 4.715032 5.149493 6.181386 5.101410 22 C 5.955321 6.180498 5.861487 6.945280 5.467629 23 H 6.057804 6.528807 6.295175 7.337966 5.836953 24 H 7.008004 7.105439 6.796083 7.890782 6.423404 25 C 5.727347 6.083087 5.221421 6.259729 4.620665 26 H 4.925966 5.543230 4.582456 5.567081 3.870531 27 H 6.675137 7.136383 6.137809 7.132278 5.428273 28 C 5.809732 5.810627 4.751526 5.770156 4.278152 29 H 5.194595 5.258951 3.893193 4.845414 3.345036 30 H 6.844304 6.822079 5.632677 6.593769 5.114342 16 17 18 19 20 16 C 0.000000 17 H 1.109185 0.000000 18 H 1.109111 1.769750 0.000000 19 C 5.138686 5.776267 5.791500 0.000000 20 H 5.899530 6.416826 6.565219 1.102832 0.000000 21 H 5.267209 5.858008 6.049737 1.101265 1.768799 22 C 5.803815 6.633203 6.240719 1.578021 2.211179 23 H 6.475082 7.320876 6.962420 2.198729 2.787879 24 H 6.568503 7.360864 6.937138 2.185678 2.314237 25 C 5.166106 6.141288 5.368542 2.665300 3.499056 26 H 4.827913 5.850402 5.073239 3.016586 4.025594 27 H 6.097702 7.106818 6.172239 3.577864 4.273570 28 C 4.282050 5.219068 4.300497 3.155910 3.869366 29 H 3.483036 4.501475 3.377738 3.758454 4.603346 30 H 5.044458 5.958060 4.866940 4.037648 4.595204 21 22 23 24 25 21 H 0.000000 22 C 2.222913 0.000000 23 H 2.357508 1.102162 0.000000 24 H 3.008619 1.105428 1.771474 0.000000 25 C 3.272748 1.561045 2.177798 2.177526 0.000000 26 H 3.284598 2.176785 2.415476 3.065869 1.104418 27 H 4.193185 2.177361 2.541710 2.411481 1.101695 28 C 3.955773 2.664598 3.579180 3.019132 1.580650 29 H 4.363646 3.449230 4.234334 4.003070 2.213188 30 H 4.926084 3.343011 4.245197 3.390963 2.233462 26 27 28 29 30 26 H 0.000000 27 H 1.777081 0.000000 28 C 2.184299 2.199554 0.000000 29 H 2.294163 2.852416 1.102626 0.000000 30 H 2.973777 2.351296 1.099556 1.770664 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): 1.7510969 0.6383066 0.5745559 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 414.5295095913 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.718380580697E-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=9.93D-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 0.000140647 -0.001579022 -0.000528792 2 6 0.000064403 -0.001127599 0.000122896 3 6 -0.000559660 -0.001213391 -0.001014472 4 1 -0.000060512 -0.000179742 -0.000188410 5 6 0.001561916 -0.000143507 0.000589090 6 1 0.000142161 0.000105667 0.000052291 7 6 0.001065607 -0.000961980 -0.000424814 8 1 0.000180137 -0.000092663 -0.000042686 9 1 0.000096595 -0.000137824 -0.000040517 10 6 0.000823279 0.000880030 -0.000337752 11 1 0.000150772 0.000069397 -0.000058389 12 1 0.000104826 0.000185867 -0.000050642 13 6 -0.001277040 0.001129521 0.000451624 14 1 -0.000128514 0.000204138 0.000095541 15 1 -0.000188111 -0.000000445 0.000025296 16 6 -0.001743928 0.001122994 0.000610662 17 1 -0.000027091 0.000276484 0.000104171 18 1 -0.000369934 0.000113895 0.000122906 19 6 -0.001156124 0.000048395 0.000228185 20 1 -0.000066614 -0.000007581 0.000001068 21 1 -0.000169529 -0.000009390 0.000105568 22 6 -0.001412964 0.001527952 -0.000814031 23 1 -0.000336255 0.000136985 -0.000101389 24 1 -0.000037562 0.000305698 -0.000167884 25 6 0.000172278 0.000161399 0.000136533 26 1 -0.000058461 -0.000126830 0.000037384 27 1 0.000045788 0.000107729 -0.000003537 28 6 0.002455150 -0.000631884 0.000881996 29 1 0.000248742 -0.000215129 0.000112249 30 1 0.000339997 0.000050834 0.000095856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455150 RMS 0.000633940 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 = 0.004819917 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.78763 # 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 -0.522710 0.259510 0.535002 2 6 0 0.894801 0.254997 0.874468 3 6 0 -1.225336 -0.848856 0.868830 4 1 0 -0.794871 -1.622603 1.505030 5 6 0 1.578401 -0.944968 0.921215 6 1 0 2.436806 -1.092080 1.566178 7 6 0 -1.140314 1.413844 -0.206981 8 1 0 -1.010096 2.342530 0.384149 9 1 0 -0.587204 1.570950 -1.155516 10 6 0 -2.635892 1.201917 -0.507190 11 1 0 -2.950520 1.864648 -1.332889 12 1 0 -3.236794 1.498691 0.374366 13 6 0 -2.933571 -0.262714 -0.855745 14 1 0 -3.992654 -0.387210 -1.140841 15 1 0 -2.334550 -0.569638 -1.734377 16 6 0 -2.591051 -1.155918 0.345985 17 1 0 -3.344225 -1.026209 1.149937 18 1 0 -2.643052 -2.223954 0.051853 19 6 0 1.884810 1.353189 0.620066 20 1 0 2.480368 1.626607 1.507094 21 1 0 1.398456 2.276358 0.268094 22 6 0 2.827210 0.753732 -0.494747 23 1 0 3.075812 1.547606 -1.217768 24 1 0 3.775227 0.455908 -0.010507 25 6 0 2.271972 -0.475251 -1.281109 26 1 0 1.505426 -0.115326 -1.990081 27 1 0 3.091787 -0.908126 -1.876318 28 6 0 1.615008 -1.618369 -0.409128 29 1 0 0.627987 -1.884283 -0.822475 30 1 0 2.224329 -2.533660 -0.415661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457599 0.000000 3 C 1.354104 2.390293 0.000000 4 H 2.134801 2.603456 1.090292 0.000000 5 C 2.452467 1.381814 2.805873 2.536227 0.000000 6 H 3.413042 2.161218 3.735872 3.275505 1.083734 7 C 1.504813 2.579563 2.506872 3.502902 3.772032 8 H 2.144592 2.868246 3.235148 4.126133 4.218577 9 H 2.140534 2.837059 3.218796 4.161780 3.915674 10 C 2.537683 3.907867 2.844076 3.926360 4.940619 11 H 3.458287 4.716979 3.897041 4.986134 5.786713 12 H 2.987914 4.343610 3.130724 4.121148 5.427395 13 C 2.831809 4.232977 2.497156 3.463610 4.897034 14 H 3.907327 5.325515 3.451078 4.330432 5.966558 15 H 3.019989 4.232588 2.843415 3.738062 4.743862 16 C 2.513403 3.797517 1.494266 2.188022 4.214228 17 H 3.161039 4.436971 2.144800 2.642155 4.928606 18 H 3.301042 4.397533 2.137350 2.426751 4.495805 19 C 2.645661 1.500288 3.818886 4.101121 2.337969 20 H 3.439825 2.189875 4.501948 4.613519 2.787435 21 H 2.798177 2.169622 4.124576 4.641400 3.291791 22 C 3.539293 2.420267 4.566262 4.771325 2.539695 23 H 4.204849 3.287111 5.347597 5.696143 3.609766 24 H 4.336867 3.020000 5.242258 5.244317 2.767057 25 C 3.412972 2.660146 4.122255 4.299363 2.356249 26 H 3.260350 2.952227 4.021007 4.447365 3.028082 27 H 4.499158 3.707618 5.116337 5.200972 3.180863 28 C 2.997940 2.382398 3.208252 3.077586 1.491517 29 H 2.786161 2.743598 2.714301 2.740490 2.196829 30 H 4.031350 3.347938 4.048293 3.692513 2.174490 6 7 8 9 10 6 H 0.000000 7 C 4.713760 0.000000 8 H 5.007482 1.108534 0.000000 9 H 4.862508 1.109203 1.773342 0.000000 10 C 5.940837 1.540063 2.176854 2.180282 0.000000 11 H 6.794860 2.178931 2.634737 2.388091 1.104528 12 H 6.349980 2.177245 2.381249 3.060406 1.107384 13 C 5.949329 2.539195 3.467620 2.992928 1.534682 14 H 7.011615 3.500248 4.321195 3.928319 2.183493 15 H 5.825157 2.773688 3.837063 2.823192 2.176052 16 C 5.174195 3.002347 3.839272 3.702123 2.507849 17 H 5.796372 3.557009 4.169291 4.434130 2.865720 18 H 5.420266 3.944464 4.861043 4.481690 3.471193 19 C 2.679396 3.136728 3.068377 3.051388 4.661581 20 H 2.719677 4.011565 3.735892 4.062338 5.514872 21 H 3.756271 2.723045 2.412254 2.543052 4.246345 22 C 2.794074 4.032344 4.245192 3.572490 5.481469 23 H 3.889296 4.337660 4.460122 3.663620 5.766106 24 H 2.583326 5.011864 5.158915 4.645984 6.473458 25 C 2.917995 4.045507 4.635186 3.518182 5.243946 26 H 3.803748 3.538043 4.243333 2.814095 4.591798 27 H 3.509077 5.107731 5.701046 4.494480 6.255646 28 C 2.203217 4.102070 4.817590 3.946972 5.102331 29 H 3.099206 3.792541 4.690971 3.677804 4.502993 30 H 2.459876 5.191066 5.905797 5.029904 6.130633 11 12 13 14 15 11 H 0.000000 12 H 1.769350 0.000000 13 C 2.180280 2.169715 0.000000 14 H 2.488733 2.534521 1.103828 0.000000 15 H 2.542904 3.088499 1.106808 1.770558 0.000000 16 C 3.474429 2.732167 1.535998 2.183129 2.176563 17 H 3.830990 2.643514 2.185022 2.465044 3.089850 18 H 4.327669 3.783468 2.180505 2.572464 2.454089 19 C 5.239852 5.129559 5.292066 6.377646 5.200353 20 H 6.133247 5.829698 6.201877 7.277845 6.205970 21 H 4.652552 4.701234 5.145518 6.176063 5.103422 22 C 5.942960 6.171099 5.860893 6.944762 5.470992 23 H 6.035764 6.510475 6.286573 7.328891 5.832806 24 H 6.997779 7.099575 6.799913 7.894838 6.430618 25 C 5.722957 6.081411 5.227216 6.266815 4.629731 26 H 4.920127 5.539343 4.584009 5.569920 3.875203 27 H 6.670313 7.135075 6.145166 7.141539 5.438737 28 C 5.816252 5.819786 4.767268 5.787662 4.295944 29 H 5.207756 5.273849 3.913476 4.867536 3.366970 30 H 6.853137 6.834315 5.652858 6.616949 5.136125 16 17 18 19 20 16 C 0.000000 17 H 1.109250 0.000000 18 H 1.109018 1.769754 0.000000 19 C 5.138489 5.769325 5.798306 0.000000 20 H 5.899992 6.410217 6.572213 1.102844 0.000000 21 H 5.263340 5.846163 6.052550 1.101212 1.768568 22 C 5.806129 6.630217 6.252131 1.578060 2.211239 23 H 6.470525 7.310775 6.967209 2.198617 2.790281 24 H 6.576820 7.364095 6.955563 2.185500 2.313073 25 C 5.172981 6.144527 5.384442 2.666000 3.497901 26 H 4.829199 5.848807 5.081897 3.018831 4.026795 27 H 6.106937 7.112976 6.191739 3.578026 4.271555 28 C 4.298254 5.232144 4.325542 3.156293 3.866603 29 H 3.501146 4.517209 3.402870 3.760552 4.602668 30 H 5.066178 5.977651 4.899580 4.036781 4.590247 21 22 23 24 25 21 H 0.000000 22 C 2.222984 0.000000 23 H 2.356351 1.102179 0.000000 24 H 3.006775 1.105407 1.771571 0.000000 25 C 3.276342 1.561106 2.177641 2.177444 0.000000 26 H 3.291042 2.176786 2.414109 3.065456 1.104437 27 H 4.196048 2.177271 2.542550 2.410172 1.101704 28 C 3.959094 2.665262 3.579279 3.021269 1.580719 29 H 4.369657 3.450088 4.233906 4.005110 2.213233 30 H 4.928069 3.343152 4.245601 3.392190 2.233454 26 27 28 29 30 26 H 0.000000 27 H 1.777081 0.000000 28 C 2.184161 2.199538 0.000000 29 H 2.293995 2.851978 1.102623 0.000000 30 H 2.973880 2.351247 1.099579 1.770733 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): 1.7509506 0.6378813 0.5740364 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 414.4813140246 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.714899091715E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000136640 -0.001503115 -0.000528589 2 6 0.000056541 -0.001080537 0.000104907 3 6 -0.000534518 -0.001149113 -0.000979976 4 1 -0.000059387 -0.000169325 -0.000179262 5 6 0.001476060 -0.000137799 0.000567336 6 1 0.000131781 0.000100975 0.000052575 7 6 0.001014204 -0.000925624 -0.000437811 8 1 0.000173857 -0.000088672 -0.000045757 9 1 0.000089519 -0.000134470 -0.000042793 10 6 0.000780625 0.000842274 -0.000305797 11 1 0.000141248 0.000066292 -0.000053212 12 1 0.000103224 0.000177218 -0.000045529 13 6 -0.001241930 0.001096778 0.000451364 14 1 -0.000124507 0.000197373 0.000096902 15 1 -0.000185814 0.000002451 0.000023945 16 6 -0.001637932 0.001072847 0.000575592 17 1 -0.000021091 0.000259037 0.000098807 18 1 -0.000347745 0.000111556 0.000115253 19 6 -0.001099569 0.000030286 0.000234736 20 1 -0.000062479 -0.000011492 0.000002667 21 1 -0.000159736 -0.000009304 0.000104934 22 6 -0.001369360 0.001454201 -0.000775769 23 1 -0.000325782 0.000127915 -0.000095297 24 1 -0.000039380 0.000293880 -0.000162793 25 6 0.000163683 0.000152818 0.000137079 26 1 -0.000055918 -0.000122747 0.000038297 27 1 0.000042432 0.000104409 -0.000004153 28 6 0.002381255 -0.000602401 0.000851099 29 1 0.000244409 -0.000208504 0.000107463 30 1 0.000329672 0.000052793 0.000093779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381255 RMS 0.000607575 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 = 0.005008966 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 5.96304 # 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 -0.522164 0.253540 0.532854 2 6 0 0.894972 0.250725 0.874870 3 6 0 -1.227382 -0.853355 0.864924 4 1 0 -0.797440 -1.630822 1.496821 5 6 0 1.584240 -0.945546 0.923491 6 1 0 2.443227 -1.087368 1.568923 7 6 0 -1.136267 1.410148 -0.208791 8 1 0 -1.001783 2.338507 0.381954 9 1 0 -0.582943 1.564532 -1.157720 10 6 0 -2.632802 1.205285 -0.508370 11 1 0 -2.943960 1.867969 -1.335473 12 1 0 -3.232077 1.507195 0.372551 13 6 0 -2.938550 -0.258333 -0.853904 14 1 0 -3.998970 -0.377906 -1.136184 15 1 0 -2.343269 -0.569617 -1.733548 16 6 0 -2.597516 -1.151608 0.348208 17 1 0 -3.345961 -1.013900 1.155329 18 1 0 -2.659492 -2.219780 0.056849 19 6 0 1.880443 1.353284 0.621051 20 1 0 2.477481 1.625964 1.507327 21 1 0 1.390811 2.276173 0.273071 22 6 0 2.821685 0.759486 -0.497814 23 1 0 3.060544 1.554454 -1.222940 24 1 0 3.774250 0.469537 -0.017791 25 6 0 2.272629 -0.474657 -1.280546 26 1 0 1.502344 -0.120961 -1.988633 27 1 0 3.094036 -0.903261 -1.876666 28 6 0 1.624543 -1.620746 -0.405712 29 1 0 0.639045 -1.894408 -0.817626 30 1 0 2.240420 -2.531676 -0.411130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457826 0.000000 3 C 1.353817 2.392380 0.000000 4 H 2.134439 2.606012 1.090229 0.000000 5 C 2.455064 1.381491 2.813743 2.543759 0.000000 6 H 3.415409 2.160855 3.744830 3.286710 1.083768 7 C 1.504959 2.577696 2.506913 3.503058 3.772600 8 H 2.144736 2.863473 3.236068 4.127984 4.214947 9 H 2.140195 2.835797 3.217541 4.159674 3.915177 10 C 2.538653 3.907650 2.845899 3.928467 4.945679 11 H 3.458630 4.715771 3.897947 4.987081 5.789938 12 H 2.990147 4.343222 3.135830 4.127783 5.432898 13 C 2.832672 4.236000 2.497302 3.463234 4.907853 14 H 3.908016 5.328244 3.451403 4.330394 5.978019 15 H 3.021686 4.238279 2.842141 3.735108 4.756733 16 C 2.513090 3.800182 1.494395 2.188431 4.226167 17 H 3.157168 4.434349 2.144408 2.644272 4.936122 18 H 3.303341 4.405311 2.137999 2.426444 4.514865 19 C 2.643811 1.500405 3.819334 4.104013 2.337483 20 H 3.439625 2.189891 4.503968 4.618644 2.784135 21 H 2.796069 2.170359 4.123005 4.642264 3.292405 22 C 3.535475 2.419778 4.566537 4.773909 2.541361 23 H 4.196545 3.284848 5.342569 5.694483 3.610629 24 H 4.336939 3.022411 5.248386 5.254132 2.772114 25 C 3.410214 2.658935 4.122686 4.298350 2.356565 26 H 3.255270 2.950712 4.016292 4.440392 3.027725 27 H 4.496763 3.706550 5.117955 5.201283 3.181533 28 C 3.000367 2.382135 3.215102 3.079892 1.491409 29 H 2.790320 2.744383 2.719985 2.736719 2.196639 30 H 4.034898 3.347504 4.058414 3.698704 2.174304 6 7 8 9 10 6 H 0.000000 7 C 4.712815 0.000000 8 H 5.001360 1.108565 0.000000 9 H 4.860541 1.109265 1.773432 0.000000 10 C 5.944533 1.539913 2.176486 2.180054 0.000000 11 H 6.796419 2.178708 2.634960 2.387064 1.104567 12 H 6.353907 2.177107 2.380206 3.059891 1.107385 13 C 5.959942 2.539335 3.467274 2.993999 1.534619 14 H 7.023022 3.500323 4.320506 3.929730 2.183360 15 H 5.838229 2.775105 3.838244 2.825760 2.176044 16 C 5.186844 3.001348 3.837760 3.701857 2.507971 17 H 5.804408 3.552405 4.163161 4.430889 2.863786 18 H 5.441182 3.945523 4.861241 4.484223 3.471491 19 C 2.678053 3.129283 3.055332 3.045804 4.654769 20 H 2.714248 4.006347 3.725515 4.058626 5.509537 21 H 3.755025 2.714464 2.395881 2.539547 4.236380 22 C 2.797410 4.021477 4.229209 3.560205 5.472684 23 H 3.892917 4.320017 4.437672 3.644085 5.748628 24 H 2.590991 5.003440 5.144253 4.635039 6.467790 25 C 2.919588 4.040015 4.625967 3.511078 5.242300 26 H 3.804656 3.531912 4.235483 2.807085 4.587978 27 H 3.511343 5.101875 5.690884 4.486319 6.254189 28 C 2.203161 4.104530 4.815982 3.947721 5.110966 29 H 3.098709 3.800329 4.695623 3.684180 4.517601 30 H 2.459220 5.194317 5.904197 5.030675 6.141875 11 12 13 14 15 11 H 0.000000 12 H 1.769326 0.000000 13 C 2.180160 2.169663 0.000000 14 H 2.489320 2.533379 1.103843 0.000000 15 H 2.541873 3.088491 1.106811 1.770577 0.000000 16 C 3.474572 2.733587 1.536007 2.183142 2.176479 17 H 3.830257 2.642277 2.184922 2.466159 3.090047 18 H 4.327721 3.783895 2.180508 2.570997 2.455312 19 C 5.231420 5.120869 5.291077 6.375923 5.203982 20 H 6.126346 5.822447 6.201563 7.276543 6.209950 21 H 4.641583 4.687464 5.141708 6.170889 5.105722 22 C 5.930689 6.161545 5.860295 6.944243 5.474514 23 H 6.013737 6.491911 6.277860 7.319719 5.828687 24 H 6.987578 7.093499 6.803717 7.898856 6.437989 25 C 5.718716 6.079659 5.233088 6.274007 4.639045 26 H 4.914477 5.535416 4.585632 5.572894 3.880090 27 H 6.665584 7.133651 6.152566 7.150878 5.449412 28 C 5.822955 5.828933 4.783185 5.805354 4.314110 29 H 5.221262 5.288952 3.934113 4.890035 3.389422 30 H 6.862148 6.846521 5.673259 6.640363 5.158359 16 17 18 19 20 16 C 0.000000 17 H 1.109315 0.000000 18 H 1.108928 1.769758 0.000000 19 C 5.138195 5.762318 5.804836 0.000000 20 H 5.900344 6.403536 6.578916 1.102857 0.000000 21 H 5.259475 5.834378 6.055188 1.101159 1.768336 22 C 5.808250 6.627039 6.263144 1.578098 2.211301 23 H 6.465673 7.300406 6.971479 2.198503 2.792747 24 H 6.584942 7.367103 6.973596 2.185323 2.311908 25 C 5.179712 6.147587 5.399991 2.666693 3.496686 26 H 4.830312 5.847042 5.090179 3.021061 4.027950 27 H 6.116004 7.118905 6.210861 3.578183 4.269488 28 C 4.314425 5.245095 4.350375 3.156673 3.863723 29 H 3.519410 4.533004 3.427962 3.762760 4.601986 30 H 5.087907 5.997090 4.932081 4.035827 4.585046 21 22 23 24 25 21 H 0.000000 22 C 2.223062 0.000000 23 H 2.355194 1.102196 0.000000 24 H 3.004882 1.105384 1.771668 0.000000 25 C 3.279999 1.561166 2.177480 2.177365 0.000000 26 H 3.297575 2.176784 2.412735 3.065039 1.104458 27 H 4.198946 2.177185 2.543392 2.408875 1.101712 28 C 3.962493 2.665921 3.579366 3.023410 1.580782 29 H 4.375902 3.450992 4.233508 4.007179 2.213275 30 H 4.930048 3.343221 4.245951 3.393321 2.233439 26 27 28 29 30 26 H 0.000000 27 H 1.777080 0.000000 28 C 2.184016 2.199523 0.000000 29 H 2.293830 2.851477 1.102619 0.000000 30 H 2.974024 2.351210 1.099603 1.770805 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): 1.7508310 0.6374578 0.5735137 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 414.4333971190 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000059 0.000366 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) = 0.711564372875E-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 0.000132489 -0.001427958 -0.000526241 2 6 0.000049304 -0.001033007 0.000088860 3 6 -0.000509781 -0.001085672 -0.000944538 4 1 -0.000058147 -0.000159105 -0.000170126 5 6 0.001392155 -0.000131601 0.000545292 6 1 0.000121821 0.000096258 0.000052574 7 6 0.000963885 -0.000890036 -0.000450487 8 1 0.000167757 -0.000084693 -0.000048961 9 1 0.000082547 -0.000131346 -0.000045016 10 6 0.000738374 0.000804506 -0.000273769 11 1 0.000131776 0.000063361 -0.000047983 12 1 0.000101581 0.000168464 -0.000040368 13 6 -0.001205976 0.001063316 0.000449785 14 1 -0.000120359 0.000190555 0.000097923 15 1 -0.000183199 0.000005282 0.000022642 16 6 -0.001534890 0.001021667 0.000540342 17 1 -0.000015677 0.000241791 0.000093455 18 1 -0.000325982 0.000108801 0.000107589 19 6 -0.001042987 0.000013817 0.000239851 20 1 -0.000058377 -0.000014949 0.000004051 21 1 -0.000150162 -0.000009250 0.000103922 22 6 -0.001323722 0.001381056 -0.000737516 23 1 -0.000314935 0.000118964 -0.000089233 24 1 -0.000041010 0.000281999 -0.000157540 25 6 0.000156162 0.000144087 0.000137427 26 1 -0.000053096 -0.000118589 0.000038909 27 1 0.000039301 0.000100833 -0.000004495 28 6 0.002303127 -0.000571791 0.000819501 29 1 0.000239466 -0.000201255 0.000102698 30 1 0.000318555 0.000054496 0.000091450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303127 RMS 0.000581193 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 = 0.005217480 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 6.13845 # 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 -0.521611 0.247614 0.530621 2 6 0 0.895122 0.246459 0.875226 3 6 0 -1.229419 -0.857796 0.860991 4 1 0 -0.800067 -1.638898 1.488687 5 6 0 1.589995 -0.946123 0.925779 6 1 0 2.449448 -1.082676 1.571786 7 6 0 -1.132246 1.406431 -0.210738 8 1 0 -0.993391 2.334507 0.379499 9 1 0 -0.578829 1.557970 -1.160144 10 6 0 -2.629749 1.208649 -0.509468 11 1 0 -2.937574 1.871291 -1.337902 12 1 0 -3.227228 1.515650 0.370914 13 6 0 -2.943604 -0.253896 -0.851988 14 1 0 -4.005380 -0.368521 -1.131273 15 1 0 -2.352244 -0.569461 -1.732754 16 6 0 -2.603847 -1.147323 0.350383 17 1 0 -3.347486 -1.001889 1.160676 18 1 0 -2.675608 -2.215518 0.061700 19 6 0 1.876113 1.353318 0.622100 20 1 0 2.474668 1.625129 1.507639 21 1 0 1.383294 2.275983 0.278217 22 6 0 2.816104 0.765195 -0.500860 23 1 0 3.045127 1.561186 -1.228061 24 1 0 3.773173 0.483191 -0.025136 25 6 0 2.273287 -0.474072 -1.279957 26 1 0 1.499261 -0.126643 -1.987102 27 1 0 3.096243 -0.898358 -1.877043 28 6 0 1.634175 -1.623100 -0.402275 29 1 0 0.650322 -1.904631 -0.812802 30 1 0 2.256692 -2.529545 -0.406513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458042 0.000000 3 C 1.353540 2.394422 0.000000 4 H 2.134094 2.608557 1.090167 0.000000 5 C 2.457649 1.381179 2.821541 2.551313 0.000000 6 H 3.417731 2.160492 3.753646 3.297823 1.083804 7 C 1.505106 2.575863 2.506945 3.503201 3.773165 8 H 2.144886 2.858701 3.237028 4.129845 4.211275 9 H 2.139858 2.834665 3.216237 4.157549 3.914761 10 C 2.539610 3.907416 2.847679 3.930506 4.950678 11 H 3.458986 4.714612 3.898826 4.987982 5.793182 12 H 2.992287 4.342688 3.140806 4.134210 5.438183 13 C 2.833578 4.239037 2.497483 3.462908 4.918653 14 H 3.908729 5.330962 3.451733 4.330366 5.989433 15 H 3.023524 4.244134 2.841019 3.732376 4.769793 16 C 2.512776 3.802745 1.494522 2.188835 4.237909 17 H 3.153379 4.431656 2.144010 2.646264 4.943380 18 H 3.305542 4.412852 2.138629 2.426197 4.533581 19 C 2.641975 1.500518 3.819742 4.106857 2.336988 20 H 3.439448 2.189896 4.505922 4.623648 2.780745 21 H 2.794039 2.171105 4.121465 4.643124 3.293027 22 C 3.531598 2.419271 4.566727 4.776469 2.543079 23 H 4.188085 3.282506 5.337355 5.692695 3.611515 24 H 4.336996 3.024876 5.254465 5.263977 2.777309 25 C 3.407415 2.657690 4.123088 4.297408 2.356903 26 H 3.250065 2.949086 4.011473 4.433389 3.027318 27 H 4.494326 3.705473 5.119554 5.201709 3.182276 28 C 3.002879 2.381903 3.222066 3.082454 1.491301 29 H 2.794704 2.745279 2.725963 2.733330 2.196449 30 H 4.038539 3.347077 4.068695 3.705241 2.174101 6 7 8 9 10 6 H 0.000000 7 C 4.711854 0.000000 8 H 4.995180 1.108596 0.000000 9 H 4.858695 1.109327 1.773519 0.000000 10 C 5.948111 1.539764 2.176118 2.179834 0.000000 11 H 6.797956 2.178487 2.635125 2.386094 1.104606 12 H 6.357518 2.176970 2.379208 3.059403 1.107386 13 C 5.970474 2.539469 3.466947 2.994992 1.534556 14 H 7.034297 3.500391 4.319823 3.931088 2.183224 15 H 5.851463 2.776523 3.839417 2.828223 2.176031 16 C 5.199210 3.000354 3.836347 3.701486 2.508110 17 H 5.812055 3.547967 4.157348 4.427702 2.861993 18 H 5.461674 3.946480 4.861438 4.486490 3.471779 19 C 2.676692 3.121965 3.042309 3.040563 4.648029 20 H 2.708682 4.001309 3.715286 4.055295 5.504293 21 H 3.753744 2.706130 2.379562 2.536603 4.226602 22 C 2.800879 4.010588 4.213077 3.548058 5.463885 23 H 3.896663 4.302248 4.414963 3.624594 5.731045 24 H 2.598913 4.994993 5.129447 4.624210 6.462064 25 C 2.921279 4.034498 4.616610 3.504014 5.240702 26 H 3.805592 3.525707 4.227455 2.800043 4.584226 27 H 3.513793 5.095953 5.680537 4.478130 6.252737 28 C 2.203099 4.107046 4.814346 3.948539 5.119701 29 H 3.098181 3.808301 4.700390 3.690673 4.532481 30 H 2.458506 5.197608 5.902529 5.031492 6.153210 11 12 13 14 15 11 H 0.000000 12 H 1.769304 0.000000 13 C 2.180039 2.169614 0.000000 14 H 2.489913 2.532230 1.103860 0.000000 15 H 2.540825 3.088479 1.106814 1.770597 0.000000 16 C 3.474725 2.735041 1.536015 2.183147 2.176394 17 H 3.829633 2.641247 2.184818 2.467186 3.090217 18 H 4.327762 3.784377 2.180506 2.569606 2.456447 19 C 5.223168 5.112097 5.290155 6.374246 5.207824 20 H 6.119645 5.815131 6.201310 7.275267 6.214133 21 H 4.630930 4.673715 5.138063 6.165864 5.108307 22 C 5.918521 6.151831 5.859698 6.943729 5.478201 23 H 5.991739 6.473116 6.269039 7.310457 5.824602 24 H 6.977413 7.087203 6.807501 7.902837 6.445524 25 C 5.714644 6.077831 5.239044 6.281314 4.648619 26 H 4.909043 5.531461 4.587344 5.576022 3.885213 27 H 6.660974 7.132112 6.160017 7.160303 5.460312 28 C 5.829842 5.838048 4.799273 5.823228 4.332652 29 H 5.235104 5.304234 3.955093 4.912903 3.412388 30 H 6.871334 6.858671 5.693865 6.663995 5.181036 16 17 18 19 20 16 C 0.000000 17 H 1.109380 0.000000 18 H 1.108841 1.769764 0.000000 19 C 5.137809 5.755263 5.811093 0.000000 20 H 5.900597 6.396803 6.585336 1.102872 0.000000 21 H 5.255618 5.822668 6.057652 1.101107 1.768102 22 C 5.810181 6.623679 6.273756 1.578135 2.211365 23 H 6.460527 7.289782 6.975226 2.198385 2.795276 24 H 6.592873 7.369898 6.991233 2.185148 2.310744 25 C 5.186300 6.150477 5.415185 2.667381 3.495410 26 H 4.831265 5.845128 5.098090 3.023282 4.029061 27 H 6.124903 7.124612 6.229598 3.578335 4.267367 28 C 4.330553 5.257915 4.374981 3.157047 3.860724 29 H 3.537814 4.548849 3.453000 3.765069 4.601292 30 H 5.109625 6.016363 4.964414 4.034787 4.579608 21 22 23 24 25 21 H 0.000000 22 C 2.223148 0.000000 23 H 2.354038 1.102214 0.000000 24 H 3.002940 1.105360 1.771765 0.000000 25 C 3.283717 1.561225 2.177316 2.177289 0.000000 26 H 3.304199 2.176778 2.411350 3.064618 1.104480 27 H 4.201878 2.177101 2.544238 2.407587 1.101720 28 C 3.965962 2.666576 3.579439 3.025559 1.580839 29 H 4.382363 3.451940 4.233134 4.009278 2.213311 30 H 4.932015 3.343225 4.246252 3.394369 2.233416 26 27 28 29 30 26 H 0.000000 27 H 1.777078 0.000000 28 C 2.183863 2.199507 0.000000 29 H 2.293669 2.850916 1.102615 0.000000 30 H 2.974205 2.351186 1.099630 1.770879 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): 1.7507408 0.6370354 0.5729876 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 414.3857648830 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.708376503521E-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 0.000128195 -0.001353577 -0.000521884 2 6 0.000042663 -0.000985162 0.000074547 3 6 -0.000485393 -0.001023102 -0.000908168 4 1 -0.000056780 -0.000149091 -0.000160997 5 6 0.001310036 -0.000125133 0.000523008 6 1 0.000112259 0.000091524 0.000052289 7 6 0.000914710 -0.000855132 -0.000462788 8 1 0.000161838 -0.000080736 -0.000052277 9 1 0.000075682 -0.000128429 -0.000047171 10 6 0.000696669 0.000766829 -0.000241730 11 1 0.000122378 0.000060598 -0.000042719 12 1 0.000099898 0.000159625 -0.000035177 13 6 -0.001169087 0.001029179 0.000447000 14 1 -0.000116061 0.000183688 0.000098613 15 1 -0.000180260 0.000008038 0.000021402 16 6 -0.001434780 0.000969598 0.000505052 17 1 -0.000010832 0.000224772 0.000088133 18 1 -0.000304666 0.000105650 0.000099931 19 6 -0.000986691 -0.000000982 0.000243501 20 1 -0.000054350 -0.000017951 0.000005227 21 1 -0.000140831 -0.000009224 0.000102531 22 6 -0.001276226 0.001308662 -0.000699258 23 1 -0.000303736 0.000110156 -0.000083203 24 1 -0.000042459 0.000270069 -0.000152119 25 6 0.000149712 0.000135284 0.000137574 26 1 -0.000050011 -0.000114358 0.000039224 27 1 0.000036403 0.000097037 -0.000004574 28 6 0.002221060 -0.000540310 0.000787201 29 1 0.000233939 -0.000193450 0.000097942 30 1 0.000306721 0.000055928 0.000088890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221060 RMS 0.000554823 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 = 0.005447203 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 6.31386 # 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 -0.521050 0.241733 0.528304 2 6 0 0.895250 0.242202 0.875540 3 6 0 -1.231447 -0.862177 0.857034 4 1 0 -0.802754 -1.646827 1.480633 5 6 0 1.595665 -0.946698 0.928079 6 1 0 2.455470 -1.078006 1.574766 7 6 0 -1.128247 1.402688 -0.212832 8 1 0 -0.984902 2.330535 0.376753 9 1 0 -0.574871 1.551240 -1.162806 10 6 0 -2.626734 1.212008 -0.510476 11 1 0 -2.931372 1.874625 -1.340160 12 1 0 -3.222235 1.524047 0.369476 13 6 0 -2.948734 -0.249400 -0.849992 14 1 0 -4.011884 -0.359051 -1.126101 15 1 0 -2.361483 -0.569161 -1.731997 16 6 0 -2.610045 -1.143067 0.352508 17 1 0 -3.348808 -0.990193 1.165975 18 1 0 -2.691389 -2.211180 0.066393 19 6 0 1.871824 1.353291 0.623214 20 1 0 2.471930 1.624107 1.508027 21 1 0 1.375904 2.275788 0.283529 22 6 0 2.810468 0.770858 -0.503882 23 1 0 3.029563 1.567799 -1.233126 24 1 0 3.771996 0.496873 -0.032539 25 6 0 2.273950 -0.473498 -1.279339 26 1 0 1.496192 -0.132372 -1.985493 27 1 0 3.098414 -0.893425 -1.877440 28 6 0 1.643899 -1.625425 -0.398818 29 1 0 0.661809 -1.914933 -0.808006 30 1 0 2.273124 -2.527266 -0.401815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458245 0.000000 3 C 1.353272 2.396421 0.000000 4 H 2.133764 2.611089 1.090105 0.000000 5 C 2.460218 1.380879 2.829268 2.558888 0.000000 6 H 3.420010 2.160128 3.762323 3.308843 1.083840 7 C 1.505254 2.574067 2.506967 3.503329 3.773724 8 H 2.145046 2.853926 3.238034 4.131724 4.207558 9 H 2.139523 2.833671 3.214876 4.155398 3.914425 10 C 2.540551 3.907164 2.849413 3.932475 4.955614 11 H 3.459356 4.713509 3.899679 4.988839 5.796451 12 H 2.994321 4.341994 3.145634 4.140411 5.443233 13 C 2.834530 4.242092 2.497701 3.462637 4.929435 14 H 3.909466 5.333670 3.452071 4.330352 6.000800 15 H 3.025508 4.250160 2.840056 3.729878 4.783049 16 C 2.512463 3.805210 1.494649 2.189233 4.249451 17 H 3.149680 4.428902 2.143607 2.648126 4.950384 18 H 3.307644 4.420156 2.139240 2.426007 4.551950 19 C 2.640155 1.500628 3.820113 4.109653 2.336484 20 H 3.439294 2.189891 4.507816 4.628532 2.777268 21 H 2.792083 2.171860 4.119953 4.643976 3.293654 22 C 3.527662 2.418748 4.566835 4.779004 2.544850 23 H 4.179467 3.280087 5.331957 5.690779 3.612419 24 H 4.337037 3.027397 5.260494 5.273848 2.782643 25 C 3.404578 2.656415 4.123466 4.296540 2.357262 26 H 3.244748 2.947362 4.006568 4.426371 3.026867 27 H 4.491849 3.704386 5.121135 5.202248 3.183085 28 C 3.005467 2.381699 3.229137 3.085272 1.491192 29 H 2.799301 2.746280 2.732228 2.730329 2.196260 30 H 4.042262 3.346659 4.079122 3.712116 2.173882 6 7 8 9 10 6 H 0.000000 7 C 4.710879 0.000000 8 H 4.988943 1.108629 0.000000 9 H 4.856975 1.109388 1.773603 0.000000 10 C 5.951571 1.539615 2.175750 2.179622 0.000000 11 H 6.799477 2.178268 2.635221 2.385189 1.104645 12 H 6.360797 2.176832 2.378263 3.058948 1.107387 13 C 5.980925 2.539595 3.466641 2.995894 1.534493 14 H 7.045442 3.500450 4.319151 3.932381 2.183086 15 H 5.864864 2.777935 3.840578 2.830558 2.176014 16 C 5.211294 2.999368 3.835047 3.701000 2.508266 17 H 5.819318 3.543711 4.151886 4.424571 2.860344 18 H 5.481735 3.947331 4.861645 4.488472 3.472056 19 C 2.675313 3.114777 3.029296 3.035683 4.641361 20 H 2.702987 3.996455 3.705201 4.052365 5.499141 21 H 3.752424 2.698045 2.363280 2.534241 4.217011 22 C 2.804478 3.999674 4.196778 3.536058 5.455073 23 H 3.900529 4.284348 4.391971 3.605158 5.713362 24 H 2.607089 4.986520 5.114481 4.613507 6.456283 25 C 2.923062 4.028952 4.607098 3.496988 5.239158 26 H 3.806558 3.519433 4.219235 2.792967 4.580562 27 H 3.516414 5.089962 5.669989 4.469912 6.251300 28 C 2.203031 4.109605 4.812663 3.949407 5.128527 29 H 3.097623 3.816431 4.705243 3.697245 4.547615 30 H 2.457738 5.200921 5.900774 5.032335 6.164623 11 12 13 14 15 11 H 0.000000 12 H 1.769283 0.000000 13 C 2.179919 2.169567 0.000000 14 H 2.490510 2.531078 1.103879 0.000000 15 H 2.539764 3.088463 1.106817 1.770616 0.000000 16 C 3.474888 2.736524 1.536021 2.183145 2.176307 17 H 3.829119 2.640423 2.184710 2.468122 3.090359 18 H 4.327792 3.784914 2.180498 2.568294 2.457492 19 C 5.215105 5.103232 5.289304 6.372617 5.211883 20 H 6.113150 5.807739 6.201120 7.274022 6.218526 21 H 4.620597 4.659977 5.134582 6.160981 5.111178 22 C 5.906470 6.141951 5.859107 6.943223 5.482062 23 H 5.969786 6.454086 6.260115 7.301109 5.820554 24 H 6.967296 7.080676 6.811268 7.906787 6.453228 25 C 5.710758 6.075922 5.245092 6.288743 4.658464 26 H 4.903857 5.527491 4.589164 5.579323 3.890591 27 H 6.656507 7.130456 6.167529 7.169826 5.471451 28 C 5.836915 5.847111 4.815525 5.841278 4.351568 29 H 5.249275 5.319666 3.976404 4.936128 3.435863 30 H 6.880691 6.870735 5.714660 6.687830 5.204146 16 17 18 19 20 16 C 0.000000 17 H 1.109446 0.000000 18 H 1.108757 1.769771 0.000000 19 C 5.137337 5.748174 5.817079 0.000000 20 H 5.900758 6.390036 6.591479 1.102889 0.000000 21 H 5.251772 5.811045 6.059941 1.101055 1.767868 22 C 5.811925 6.620152 6.283963 1.578172 2.211429 23 H 6.455092 7.278917 6.978447 2.198265 2.797865 24 H 6.600614 7.372493 7.008472 2.184975 2.309583 25 C 5.192750 6.153206 5.430020 2.668065 3.494073 26 H 4.832073 5.843084 5.105635 3.025499 4.030132 27 H 6.133636 7.130106 6.247942 3.578481 4.265189 28 C 4.346630 5.270599 4.399346 3.157411 3.857609 29 H 3.556346 4.564734 3.477969 3.767468 4.600582 30 H 5.131310 6.035452 4.996550 4.033664 4.573939 21 22 23 24 25 21 H 0.000000 22 C 2.223242 0.000000 23 H 2.352887 1.102232 0.000000 24 H 3.000949 1.105336 1.771863 0.000000 25 C 3.287493 1.561284 2.177149 2.177216 0.000000 26 H 3.310915 2.176768 2.409951 3.064190 1.104504 27 H 4.204847 2.177019 2.545094 2.406304 1.101728 28 C 3.969493 2.667226 3.579499 3.027723 1.580892 29 H 4.389023 3.452927 4.232778 4.011411 2.213343 30 H 4.933966 3.343169 4.246509 3.395349 2.233386 26 27 28 29 30 26 H 0.000000 27 H 1.777074 0.000000 28 C 2.183704 2.199492 0.000000 29 H 2.293511 2.850300 1.102611 0.000000 30 H 2.974421 2.351172 1.099659 1.770954 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): 1.7506828 0.6366137 0.5724581 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 414.3384338943 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.705335383523E-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=1.28D-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=2.20D-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 0.000123771 -0.001280024 -0.000515659 2 6 0.000036564 -0.000937113 0.000061823 3 6 -0.000461315 -0.000961454 -0.000870875 4 1 -0.000055289 -0.000139280 -0.000151873 5 6 0.001229627 -0.000118523 0.000500467 6 1 0.000103074 0.000086763 0.000051744 7 6 0.000866718 -0.000820850 -0.000474650 8 1 0.000156092 -0.000076819 -0.000055689 9 1 0.000068924 -0.000125698 -0.000049237 10 6 0.000655626 0.000729330 -0.000209750 11 1 0.000113082 0.000058002 -0.000037437 12 1 0.000098180 0.000150726 -0.000029977 13 6 -0.001131210 0.000994403 0.000443103 14 1 -0.000111609 0.000176773 0.000098980 15 1 -0.000176992 0.000010714 0.000020235 16 6 -0.001337607 0.000916794 0.000469856 17 1 -0.000006537 0.000208012 0.000082857 18 1 -0.000283817 0.000102126 0.000092295 19 6 -0.000930942 -0.000014125 0.000245678 20 1 -0.000050436 -0.000020492 0.000006209 21 1 -0.000131761 -0.000009229 0.000100758 22 6 -0.001227020 0.001237161 -0.000661008 23 1 -0.000292202 0.000101516 -0.000077219 24 1 -0.000043734 0.000258106 -0.000146513 25 6 0.000144312 0.000126475 0.000137517 26 1 -0.000046686 -0.000110059 0.000039250 27 1 0.000033742 0.000093056 -0.000004400 28 6 0.002135359 -0.000508214 0.000754216 29 1 0.000227849 -0.000185152 0.000093186 30 1 0.000294237 0.000057074 0.000086113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135359 RMS 0.000528498 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 = 0.005700639 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 6.48927 # 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 -0.520481 0.235897 0.525902 2 6 0 0.895357 0.237955 0.875813 3 6 0 -1.233466 -0.866496 0.853054 4 1 0 -0.805498 -1.654605 1.472669 5 6 0 1.601250 -0.947271 0.930391 6 1 0 2.461294 -1.073364 1.577858 7 6 0 -1.124267 1.398915 -0.215087 8 1 0 -0.976298 2.326592 0.373684 9 1 0 -0.571078 1.544316 -1.165727 10 6 0 -2.623758 1.215364 -0.511385 11 1 0 -2.925369 1.877978 -1.342228 12 1 0 -3.217087 1.532377 0.368257 13 6 0 -2.953944 -0.244841 -0.847916 14 1 0 -4.018486 -0.349490 -1.120662 15 1 0 -2.370991 -0.568709 -1.731276 16 6 0 -2.616108 -1.138848 0.354578 17 1 0 -3.349936 -0.978832 1.171222 18 1 0 -2.706825 -2.206776 0.070914 19 6 0 1.867576 1.353205 0.624390 20 1 0 2.469269 1.622904 1.508489 21 1 0 1.368638 2.275585 0.289000 22 6 0 2.804782 0.776474 -0.506877 23 1 0 3.013858 1.574289 -1.238133 24 1 0 3.770718 0.510581 -0.039995 25 6 0 2.274624 -0.472935 -1.278691 26 1 0 1.493150 -0.138150 -1.983815 27 1 0 3.100560 -0.888468 -1.877843 28 6 0 1.653704 -1.627716 -0.395341 29 1 0 0.673498 -1.925296 -0.803241 30 1 0 2.289697 -2.524839 -0.397039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458438 0.000000 3 C 1.353013 2.398378 0.000000 4 H 2.133448 2.613605 1.090044 0.000000 5 C 2.462771 1.380589 2.836921 2.566481 0.000000 6 H 3.422245 2.159765 3.770860 3.319764 1.083877 7 C 1.505402 2.572308 2.506978 3.503444 3.774275 8 H 2.145215 2.849146 3.239096 4.133627 4.203791 9 H 2.139189 2.832824 3.213448 4.153214 3.914170 10 C 2.541474 3.906893 2.851095 3.934369 4.960484 11 H 3.459743 4.712465 3.900505 4.989654 5.799751 12 H 2.996231 4.341122 3.150298 4.146366 5.448030 13 C 2.835530 4.245168 2.497959 3.462423 4.940200 14 H 3.910228 5.336371 3.452417 4.330356 6.012120 15 H 3.027645 4.256366 2.839261 3.727628 4.796508 16 C 2.512156 3.807579 1.494775 2.189622 4.260795 17 H 3.146080 4.426099 2.143197 2.649850 4.957140 18 H 3.309647 4.427222 2.139832 2.425873 4.569964 19 C 2.638351 1.500735 3.820448 4.112399 2.335970 20 H 3.439167 2.189877 4.509651 4.633297 2.773707 21 H 2.790201 2.172620 4.118467 4.644818 3.294281 22 C 3.523668 2.418210 4.566860 4.781514 2.546670 23 H 4.170691 3.277590 5.326373 5.688733 3.613339 24 H 4.337060 3.029972 5.266473 5.283743 2.788113 25 C 3.401708 2.655114 4.123824 4.295751 2.357641 26 H 3.239337 2.945553 4.001593 4.419355 3.026378 27 H 4.489335 3.703292 5.122701 5.202902 3.183955 28 C 3.008127 2.381523 3.236309 3.088343 1.491081 29 H 2.804097 2.747380 2.738773 2.727722 2.196072 30 H 4.046058 3.346247 4.089683 3.719320 2.173649 6 7 8 9 10 6 H 0.000000 7 C 4.709890 0.000000 8 H 4.982648 1.108662 0.000000 9 H 4.855388 1.109448 1.773681 0.000000 10 C 5.954911 1.539466 2.175385 2.179419 0.000000 11 H 6.800990 2.178053 2.635239 2.384359 1.104684 12 H 6.363728 2.176695 2.377381 3.058531 1.107388 13 C 5.991297 2.539710 3.466361 2.996688 1.534430 14 H 7.056455 3.500499 4.318494 3.933593 2.182946 15 H 5.878438 2.779334 3.841718 2.832739 2.175992 16 C 5.223094 2.998392 3.833878 3.700385 2.508439 17 H 5.826206 3.539653 4.146812 4.421500 2.858846 18 H 5.501360 3.948076 4.861874 4.490144 3.472321 19 C 2.673918 3.107722 3.016282 3.031184 4.634767 20 H 2.697172 3.991790 3.695253 4.049854 5.494079 21 H 3.751068 2.690209 2.347019 2.532485 4.207601 22 C 2.808204 3.988734 4.180290 3.524216 5.446255 23 H 3.904510 4.266316 4.368668 3.585792 5.695586 24 H 2.615516 4.978019 5.099333 4.602942 6.450446 25 C 2.924933 4.023374 4.597412 3.489998 5.237676 26 H 3.807551 3.513095 4.210811 2.785856 4.577005 27 H 3.519193 5.083900 5.659220 4.461668 6.249890 28 C 2.202958 4.112191 4.810911 3.950308 5.137436 29 H 3.097036 3.824691 4.710152 3.703859 4.562983 30 H 2.456918 5.204239 5.898909 5.033184 6.176101 11 12 13 14 15 11 H 0.000000 12 H 1.769264 0.000000 13 C 2.179799 2.169522 0.000000 14 H 2.491107 2.529930 1.103898 0.000000 15 H 2.538695 3.088443 1.106820 1.770634 0.000000 16 C 3.475059 2.738030 1.536025 2.183136 2.176219 17 H 3.828715 2.639806 2.184599 2.468960 3.090474 18 H 4.327811 3.785505 2.180483 2.567064 2.458442 19 C 5.207235 5.094262 5.288525 6.371036 5.216165 20 H 6.106862 5.800256 6.200997 7.272808 6.223132 21 H 4.610584 4.646237 5.131261 6.156238 5.114328 22 C 5.894553 6.131897 5.858526 6.942731 5.486101 23 H 5.947897 6.434821 6.251093 7.291679 5.816548 24 H 6.957238 7.073907 6.815019 7.910706 6.461107 25 C 5.707079 6.073929 5.251240 6.296304 4.668592 26 H 4.898950 5.523517 4.591110 5.582815 3.896247 27 H 6.652212 7.128684 6.175114 7.179460 5.482846 28 C 5.844176 5.856098 4.831935 5.859496 4.370857 29 H 5.263767 5.335219 3.998032 4.959701 3.459840 30 H 6.890217 6.882685 5.735630 6.711851 5.227681 16 17 18 19 20 16 C 0.000000 17 H 1.109511 0.000000 18 H 1.108678 1.769779 0.000000 19 C 5.136784 5.741067 5.822796 0.000000 20 H 5.900834 6.383254 6.597350 1.102906 0.000000 21 H 5.247938 5.799525 6.062056 1.101004 1.767635 22 C 5.813486 6.616470 6.293762 1.578208 2.211495 23 H 6.449369 7.267826 6.981137 2.198143 2.800513 24 H 6.608166 7.374898 7.025305 2.184805 2.308427 25 C 5.199064 6.155784 5.444490 2.668744 3.492678 26 H 4.832751 5.840932 5.112819 3.027717 4.031167 27 H 6.142206 7.135395 6.265885 3.578620 4.262952 28 C 4.362645 5.283142 4.423452 3.157765 3.854380 29 H 3.574990 4.580646 3.502851 3.769949 4.599849 30 H 5.152943 6.054340 5.028456 4.032459 4.568047 21 22 23 24 25 21 H 0.000000 22 C 2.223345 0.000000 23 H 2.351744 1.102250 0.000000 24 H 2.998911 1.105310 1.771961 0.000000 25 C 3.291326 1.561342 2.176979 2.177147 0.000000 26 H 3.317726 2.176755 2.408535 3.063757 1.104529 27 H 4.207849 2.176940 2.545961 2.405023 1.101736 28 C 3.973077 2.667874 3.579546 3.029906 1.580938 29 H 4.395863 3.453949 4.232435 4.013579 2.213371 30 H 4.935896 3.343060 4.246728 3.396275 2.233349 26 27 28 29 30 26 H 0.000000 27 H 1.777070 0.000000 28 C 2.183537 2.199475 0.000000 29 H 2.293355 2.849634 1.102606 0.000000 30 H 2.974665 2.351168 1.099691 1.771031 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): 1.7506597 0.6361925 0.5719253 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 414.2914301856 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.702440715604E-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 0.000119227 -0.001207379 -0.000507683 2 6 0.000030931 -0.000888974 0.000050533 3 6 -0.000437520 -0.000900774 -0.000832691 4 1 -0.000053680 -0.000129675 -0.000142757 5 6 0.001150883 -0.000111876 0.000477681 6 1 0.000094259 0.000081977 0.000050952 7 6 0.000819931 -0.000787146 -0.000485999 8 1 0.000150509 -0.000072958 -0.000059175 9 1 0.000062273 -0.000123128 -0.000051191 10 6 0.000615357 0.000692092 -0.000177915 11 1 0.000103911 0.000055568 -0.000032152 12 1 0.000096432 0.000141784 -0.000024791 13 6 -0.001092324 0.000959026 0.000438171 14 1 -0.000107001 0.000169811 0.000099029 15 1 -0.000173396 0.000013301 0.000019151 16 6 -0.001243394 0.000863422 0.000434889 17 1 -0.000002776 0.000191540 0.000077638 18 1 -0.000263459 0.000098256 0.000084702 19 6 -0.000875956 -0.000025602 0.000246374 20 1 -0.000046652 -0.000022580 0.000006998 21 1 -0.000122989 -0.000009256 0.000098612 22 6 -0.001176248 0.001166656 -0.000622763 23 1 -0.000280345 0.000093048 -0.000071274 24 1 -0.000044837 0.000246127 -0.000140739 25 6 0.000139964 0.000117756 0.000137257 26 1 -0.000043144 -0.000105678 0.000038998 27 1 0.000031327 0.000088908 -0.000003996 28 6 0.002046330 -0.000475746 0.000720583 29 1 0.000221219 -0.000176422 0.000088427 30 1 0.000281167 0.000057919 0.000083134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046330 RMS 0.000502255 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 = 0.005981884 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 6.66467 # 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 -0.519905 0.230107 0.523416 2 6 0 0.895443 0.233721 0.876048 3 6 0 -1.235477 -0.870750 0.849053 4 1 0 -0.808299 -1.662226 1.464805 5 6 0 1.606747 -0.947841 0.932714 6 1 0 2.466918 -1.068754 1.581062 7 6 0 -1.120303 1.395106 -0.217516 8 1 0 -0.967559 2.322682 0.370258 9 1 0 -0.567458 1.537170 -1.168929 10 6 0 -2.620821 1.218716 -0.512187 11 1 0 -2.919578 1.881362 -1.344085 12 1 0 -3.211771 1.540632 0.367279 13 6 0 -2.959237 -0.240218 -0.845756 14 1 0 -4.025186 -0.339833 -1.114946 15 1 0 -2.380777 -0.568094 -1.730594 16 6 0 -2.622037 -1.134673 0.356588 17 1 0 -3.350879 -0.967827 1.176413 18 1 0 -2.721906 -2.202319 0.075246 19 6 0 1.863371 1.353061 0.625630 20 1 0 2.466685 1.621528 1.509022 21 1 0 1.361494 2.275372 0.294626 22 6 0 2.799048 0.782043 -0.509842 23 1 0 2.998017 1.580652 -1.243076 24 1 0 3.769340 0.524316 -0.047499 25 6 0 2.275315 -0.472385 -1.278011 26 1 0 1.490152 -0.143976 -1.982076 27 1 0 3.102691 -0.883496 -1.878241 28 6 0 1.663584 -1.629968 -0.391848 29 1 0 0.685379 -1.935700 -0.798509 30 1 0 2.306388 -2.522265 -0.392189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458620 0.000000 3 C 1.352764 2.400293 0.000000 4 H 2.133145 2.616101 1.089983 0.000000 5 C 2.465306 1.380309 2.844499 2.574085 0.000000 6 H 3.424437 2.159403 3.779255 3.330581 1.083914 7 C 1.505550 2.570589 2.506978 3.503545 3.774816 8 H 2.145395 2.844356 3.240221 4.135563 4.199968 9 H 2.138857 2.832136 3.211944 4.150987 3.913995 10 C 2.542375 3.906600 2.852722 3.936186 4.965284 11 H 3.460150 4.711486 3.901305 4.990429 5.803088 12 H 2.997999 4.340054 3.154776 4.152052 5.452553 13 C 2.836579 4.248268 2.498259 3.462272 4.950949 14 H 3.911018 5.339065 3.452774 4.330381 6.023393 15 H 3.029939 4.262758 2.838643 3.725639 4.810173 16 C 2.511855 3.809857 1.494901 2.190001 4.271937 17 H 3.142589 4.423256 2.142782 2.651428 4.963652 18 H 3.311550 4.434049 2.140403 2.425792 4.587614 19 C 2.636565 1.500838 3.820747 4.115093 2.335446 20 H 3.439068 2.189855 4.511431 4.637943 2.770069 21 H 2.788390 2.173383 4.117006 4.645643 3.294907 22 C 3.519617 2.417656 4.566806 4.783998 2.548539 23 H 4.161759 3.275015 5.320606 5.686556 3.614273 24 H 4.337064 3.032601 5.272401 5.293657 2.793721 25 C 3.398807 2.653790 4.124167 4.295048 2.358039 26 H 3.233846 2.943673 3.996567 4.412363 3.025855 27 H 4.486788 3.702191 5.124255 5.203673 3.184879 28 C 3.010849 2.381373 3.243578 3.091667 1.490970 29 H 2.809078 2.748573 2.745590 2.725519 2.195886 30 H 4.049916 3.345841 4.100364 3.726845 2.173402 6 7 8 9 10 6 H 0.000000 7 C 4.708890 0.000000 8 H 4.976296 1.108695 0.000000 9 H 4.853940 1.109508 1.773755 0.000000 10 C 5.958129 1.539318 2.175023 2.179225 0.000000 11 H 6.802501 2.177842 2.635169 2.383614 1.104722 12 H 6.366293 2.176557 2.376573 3.058159 1.107389 13 C 6.001589 2.539813 3.466111 2.997358 1.534367 14 H 7.067334 3.500535 4.317858 3.934709 2.182804 15 H 5.892188 2.780711 3.842831 2.834736 2.175966 16 C 5.234611 2.997429 3.832856 3.699627 2.508627 17 H 5.832726 3.535811 4.142167 4.418492 2.857503 18 H 5.520539 3.948710 4.862139 4.491480 3.472575 19 C 2.672510 3.100802 3.003255 3.027089 4.628245 20 H 2.691247 3.987315 3.685435 4.047785 5.489104 21 H 3.749675 2.682625 2.330761 2.531362 4.198369 22 C 2.812053 3.977765 4.163589 3.512546 5.437432 23 H 3.908603 4.248148 4.345025 3.566511 5.677723 24 H 2.624193 4.969486 5.083980 4.592527 6.444555 25 C 2.926887 4.017760 4.587529 3.483041 5.236264 26 H 3.808575 3.506697 4.202169 2.778708 4.573577 27 H 3.522116 5.077767 5.648208 4.453397 6.248519 28 C 2.202880 4.114789 4.809070 3.951223 5.146417 29 H 3.096423 3.833055 4.715086 3.710477 4.578568 30 H 2.456051 5.207544 5.896911 5.034017 6.187627 11 12 13 14 15 11 H 0.000000 12 H 1.769248 0.000000 13 C 2.179681 2.169482 0.000000 14 H 2.491703 2.528790 1.103918 0.000000 15 H 2.537624 3.088421 1.106823 1.770652 0.000000 16 C 3.475239 2.739553 1.536028 2.183119 2.176131 17 H 3.828421 2.639396 2.184483 2.469695 3.090562 18 H 4.327820 3.786150 2.180461 2.565921 2.459292 19 C 5.199565 5.085174 5.287821 6.369505 5.220672 20 H 6.100784 5.792667 6.200943 7.271625 6.227956 21 H 4.600891 4.632481 5.128097 6.151627 5.117754 22 C 5.882784 6.121662 5.857960 6.942257 5.490327 23 H 5.926092 6.415319 6.241979 7.282175 5.812591 24 H 6.947254 7.066885 6.818759 7.914597 6.469166 25 C 5.703632 6.071847 5.257497 6.304005 4.679015 26 H 4.894359 5.519552 4.593206 5.586522 3.902206 27 H 6.648120 7.126793 6.182782 7.189216 5.494515 28 C 5.851630 5.864986 4.848495 5.877876 4.390520 29 H 5.278574 5.350862 4.019965 4.983608 3.484314 30 H 6.899910 6.894491 5.756758 6.736039 5.251631 16 17 18 19 20 16 C 0.000000 17 H 1.109577 0.000000 18 H 1.108601 1.769788 0.000000 19 C 5.136155 5.733959 5.828243 0.000000 20 H 5.900834 6.376475 6.602954 1.102925 0.000000 21 H 5.244118 5.788122 6.063993 1.100955 1.767404 22 C 5.814866 6.612647 6.303148 1.578243 2.211563 23 H 6.443363 7.256525 6.983292 2.198017 2.803217 24 H 6.615530 7.377125 7.041725 2.184637 2.307280 25 C 5.205247 6.158224 5.458589 2.669419 3.491224 26 H 4.833315 5.838696 5.119647 3.029941 4.032169 27 H 6.150615 7.140489 6.283418 3.578752 4.260656 28 C 4.378587 5.295537 4.447278 3.158106 3.851039 29 H 3.593731 4.596572 3.527623 3.772504 4.599089 30 H 5.174501 6.073011 5.060099 4.031175 4.561942 21 22 23 24 25 21 H 0.000000 22 C 2.223457 0.000000 23 H 2.350610 1.102269 0.000000 24 H 2.996827 1.105284 1.772058 0.000000 25 C 3.295213 1.561400 2.176805 2.177082 0.000000 26 H 3.324631 2.176739 2.407098 3.063316 1.104555 27 H 4.210886 2.176863 2.546844 2.403741 1.101743 28 C 3.976705 2.668520 3.579578 3.032116 1.580980 29 H 4.402863 3.455004 4.232099 4.015783 2.213393 30 H 4.937799 3.342904 4.246915 3.397160 2.233305 26 27 28 29 30 26 H 0.000000 27 H 1.777063 0.000000 28 C 2.183363 2.199458 0.000000 29 H 2.293200 2.848921 1.102601 0.000000 30 H 2.974935 2.351172 1.099724 1.771108 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): 1.7506744 0.6357716 0.5713891 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 414.2447881452 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.699691986521E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.000114571 -0.001135713 -0.000498073 2 6 0.000025738 -0.000840847 0.000040547 3 6 -0.000414005 -0.000841128 -0.000793656 4 1 -0.000051954 -0.000120283 -0.000133656 5 6 0.001073806 -0.000105271 0.000454660 6 1 0.000085808 0.000077174 0.000049929 7 6 0.000774353 -0.000753990 -0.000496748 8 1 0.000145076 -0.000069177 -0.000062716 9 1 0.000055726 -0.000120699 -0.000053006 10 6 0.000575951 0.000655184 -0.000146316 11 1 0.000094893 0.000053291 -0.000026881 12 1 0.000094653 0.000132822 -0.000019645 13 6 -0.001052433 0.000923081 0.000432265 14 1 -0.000102237 0.000162806 0.000098768 15 1 -0.000169474 0.000015792 0.000018159 16 6 -0.001152190 0.000809665 0.000400270 17 1 0.000000468 0.000175393 0.000072491 18 1 -0.000243621 0.000094066 0.000077171 19 6 -0.000821927 -0.000035435 0.000245606 20 1 -0.000043028 -0.000024218 0.000007607 21 1 -0.000114525 -0.000009308 0.000096093 22 6 -0.001124024 0.001097259 -0.000584555 23 1 -0.000268181 0.000084777 -0.000065383 24 1 -0.000045770 0.000234143 -0.000134787 25 6 0.000136634 0.000109193 0.000136781 26 1 -0.000039408 -0.000101217 0.000038478 27 1 0.000029161 0.000084627 -0.000003375 28 6 0.001954290 -0.000443122 0.000686345 29 1 0.000214068 -0.000167316 0.000083661 30 1 0.000267579 0.000058451 0.000079966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954290 RMS 0.000476132 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 = 0.006293920 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 6.84008 # 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 -0.519320 0.224366 0.520846 2 6 0 0.895508 0.229502 0.876248 3 6 0 -1.237479 -0.874937 0.845036 4 1 0 -0.811156 -1.669682 1.457052 5 6 0 1.612153 -0.948409 0.935047 6 1 0 2.472342 -1.064182 1.584374 7 6 0 -1.116352 1.391255 -0.220133 8 1 0 -0.958662 2.318807 0.366434 9 1 0 -0.564024 1.529771 -1.172438 10 6 0 -2.617925 1.222066 -0.512869 11 1 0 -2.914017 1.884788 -1.345709 12 1 0 -3.206272 1.548798 0.366567 13 6 0 -2.964614 -0.235527 -0.843507 14 1 0 -4.031987 -0.330074 -1.108944 15 1 0 -2.390847 -0.567305 -1.729948 16 6 0 -2.627831 -1.130548 0.358533 17 1 0 -3.351647 -0.957200 1.181544 18 1 0 -2.736618 -2.197820 0.079371 19 6 0 1.859208 1.352862 0.626931 20 1 0 2.464177 1.619988 1.509622 21 1 0 1.354469 2.275149 0.300399 22 6 0 2.793270 0.787563 -0.512774 23 1 0 2.982048 1.586886 -1.247950 24 1 0 3.767862 0.538078 -0.055042 25 6 0 2.276030 -0.471849 -1.277297 26 1 0 1.487217 -0.149850 -1.980285 27 1 0 3.104819 -0.878514 -1.878617 28 6 0 1.673527 -1.632175 -0.388340 29 1 0 0.697442 -1.946125 -0.793817 30 1 0 2.323175 -2.519544 -0.387271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458793 0.000000 3 C 1.352523 2.402165 0.000000 4 H 2.132855 2.618575 1.089924 0.000000 5 C 2.467822 1.380040 2.852000 2.581696 0.000000 6 H 3.426586 2.159042 3.787506 3.341287 1.083952 7 C 1.505698 2.568911 2.506967 3.503631 3.775342 8 H 2.145588 2.839552 3.241420 4.137542 4.196083 9 H 2.138525 2.831616 3.210353 4.148710 3.913901 10 C 2.543248 3.906283 2.854288 3.937919 4.970009 11 H 3.460578 4.710578 3.902080 4.991167 5.806468 12 H 2.999605 4.338770 3.159046 4.157446 5.456779 13 C 2.837678 4.251394 2.498603 3.462189 4.961678 14 H 3.911834 5.341753 3.453142 4.330431 6.034614 15 H 3.032397 4.269343 2.838211 3.723927 4.824050 16 C 2.511564 3.812044 1.495025 2.190369 4.282874 17 H 3.139219 4.420384 2.142361 2.652853 4.969925 18 H 3.313351 4.440636 2.140953 2.425765 4.604892 19 C 2.634797 1.500938 3.821012 4.117733 2.334913 20 H 3.438996 2.189826 4.513157 4.642467 2.766359 21 H 2.786645 2.174148 4.115564 4.646447 3.295527 22 C 3.515510 2.417087 4.566672 4.786455 2.550455 23 H 4.152671 3.272363 5.314656 5.684248 3.615219 24 H 4.337049 3.035281 5.278275 5.303587 2.799463 25 C 3.395882 2.652449 4.124503 4.294437 2.358455 26 H 3.228294 2.941736 3.991511 4.405417 3.025305 27 H 4.484212 3.701086 5.125803 5.204566 3.185851 28 C 3.013626 2.381246 3.250935 3.095243 1.490858 29 H 2.814228 2.749854 2.752671 2.723729 2.195702 30 H 4.053826 3.345440 4.111152 3.734679 2.173142 6 7 8 9 10 6 H 0.000000 7 C 4.707881 0.000000 8 H 4.969887 1.108729 0.000000 9 H 4.852641 1.109566 1.773822 0.000000 10 C 5.961222 1.539169 2.174666 2.179042 0.000000 11 H 6.804019 2.177635 2.634999 2.382966 1.104759 12 H 6.368467 2.176420 2.375851 3.057838 1.107391 13 C 6.011801 2.539899 3.465895 2.997884 1.534305 14 H 7.078077 3.500556 4.317249 3.935712 2.182662 15 H 5.906117 2.782057 3.843907 2.836518 2.175935 16 C 5.245841 2.996484 3.832002 3.698712 2.508831 17 H 5.838883 3.532207 4.137995 4.415552 2.856323 18 H 5.539263 3.949232 4.862454 4.492453 3.472817 19 C 2.671092 3.094018 2.990200 3.023422 4.621793 20 H 2.685224 3.983034 3.675738 4.046181 5.484211 21 H 3.748248 2.675290 2.314485 2.530899 4.189308 22 C 2.816023 3.966765 4.146650 3.501064 5.428611 23 H 3.912803 4.229841 4.321011 3.547335 5.659782 24 H 2.633115 4.960918 5.068398 4.582277 6.438611 25 C 2.928917 4.012107 4.577427 3.476116 5.234930 26 H 3.809629 3.500244 4.193290 2.771522 4.570301 27 H 3.525168 5.071559 5.636931 4.445102 6.247200 28 C 2.202798 4.117384 4.807116 3.952132 5.155459 29 H 3.095785 3.841493 4.720011 3.717056 4.594347 30 H 2.455140 5.210819 5.894758 5.034815 6.199185 11 12 13 14 15 11 H 0.000000 12 H 1.769234 0.000000 13 C 2.179565 2.169446 0.000000 14 H 2.492294 2.527666 1.103940 0.000000 15 H 2.536555 3.088396 1.106825 1.770669 0.000000 16 C 3.475427 2.741087 1.536029 2.183095 2.176042 17 H 3.828240 2.639194 2.184363 2.470321 3.090622 18 H 4.327819 3.786846 2.180431 2.564869 2.460036 19 C 5.192103 5.075950 5.287194 6.368023 5.225408 20 H 6.094916 5.784949 6.200961 7.270473 6.233003 21 H 4.591517 4.618693 5.125084 6.147141 5.121450 22 C 5.871184 6.111237 5.857416 6.941806 5.494747 23 H 5.904395 6.395578 6.232780 7.272603 5.808689 24 H 6.937359 7.059593 6.822490 7.918462 6.477413 25 C 5.700439 6.069674 5.263874 6.311856 4.689749 26 H 4.890122 5.515610 4.595476 5.590468 3.908493 27 H 6.644262 7.124786 6.190549 7.199111 5.506478 28 C 5.859278 5.873748 4.865198 5.896408 4.410555 29 H 5.293686 5.366559 4.042185 5.007837 3.509276 30 H 6.909771 6.906119 5.778027 6.760376 5.275986 16 17 18 19 20 16 C 0.000000 17 H 1.109643 0.000000 18 H 1.108529 1.769798 0.000000 19 C 5.135453 5.726866 5.833420 0.000000 20 H 5.900762 6.369720 6.608294 1.102945 0.000000 21 H 5.240311 5.776852 6.065748 1.100907 1.767175 22 C 5.816069 6.608700 6.312116 1.578278 2.211633 23 H 6.437078 7.245033 6.984907 2.197889 2.805974 24 H 6.622706 7.379187 7.057724 2.184472 2.306143 25 C 5.211303 6.160537 5.472309 2.670092 3.489713 26 H 4.833782 5.836401 5.126124 3.032177 4.033142 27 H 6.158867 7.145400 6.300530 3.578877 4.258298 28 C 4.394443 5.307777 4.470804 3.158433 3.847590 29 H 3.612549 4.612499 3.552264 3.775121 4.598298 30 H 5.195960 6.091446 5.091441 4.029814 4.555635 21 22 23 24 25 21 H 0.000000 22 C 2.223580 0.000000 23 H 2.349490 1.102288 0.000000 24 H 2.994698 1.105256 1.772155 0.000000 25 C 3.299150 1.561458 2.176629 2.177021 0.000000 26 H 3.331631 2.176720 2.405637 3.062866 1.104583 27 H 4.213956 2.176788 2.547747 2.402454 1.101751 28 C 3.980369 2.669165 3.579597 3.034357 1.581016 29 H 4.410005 3.456086 4.231765 4.018026 2.213410 30 H 4.939672 3.342709 4.247076 3.398021 2.233255 26 27 28 29 30 26 H 0.000000 27 H 1.777055 0.000000 28 C 2.183183 2.199438 0.000000 29 H 2.293045 2.848166 1.102596 0.000000 30 H 2.975226 2.351183 1.099759 1.771186 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): 1.7507297 0.6353507 0.5708496 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 414.1985498122 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.697088445785E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000109809 -0.001065118 -0.000486945 2 6 0.000020955 -0.000792833 0.000031745 3 6 -0.000390775 -0.000782585 -0.000753833 4 1 -0.000050118 -0.000111111 -0.000124578 5 6 0.000998430 -0.000098762 0.000431419 6 1 0.000077717 0.000072362 0.000048686 7 6 0.000729973 -0.000721362 -0.000506796 8 1 0.000139777 -0.000065503 -0.000066289 9 1 0.000049279 -0.000118388 -0.000054648 10 6 0.000537495 0.000618670 -0.000115061 11 1 0.000086055 0.000051164 -0.000021641 12 1 0.000092846 0.000123859 -0.000014568 13 6 -0.001011575 0.000886609 0.000425440 14 1 -0.000097319 0.000155759 0.000098203 15 1 -0.000165235 0.000018176 0.000017268 16 6 -0.001064056 0.000755715 0.000366126 17 1 0.000003212 0.000159608 0.000067431 18 1 -0.000224331 0.000089585 0.000069723 19 6 -0.000769018 -0.000043656 0.000243389 20 1 -0.000039584 -0.000025414 0.000008052 21 1 -0.000106380 -0.000009376 0.000093209 22 6 -0.001070452 0.001029070 -0.000546408 23 1 -0.000255723 0.000076722 -0.000059557 24 1 -0.000046529 0.000222162 -0.000128656 25 6 0.000134292 0.000100858 0.000136074 26 1 -0.000035504 -0.000096674 0.000037699 27 1 0.000027240 0.000080241 -0.000002557 28 6 0.001859562 -0.000410538 0.000651559 29 1 0.000206418 -0.000157893 0.000078890 30 1 0.000253540 0.000058656 0.000076626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859562 RMS 0.000450172 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 = 0.006640981 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 7.01549 # 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 -0.518728 0.218675 0.518189 2 6 0 0.895552 0.225300 0.876414 3 6 0 -1.239473 -0.879053 0.841005 4 1 0 -0.814069 -1.676966 1.449425 5 6 0 1.617466 -0.948973 0.937391 6 1 0 2.477561 -1.059655 1.587791 7 6 0 -1.112410 1.387356 -0.222957 8 1 0 -0.949582 2.314971 0.362170 9 1 0 -0.560787 1.522086 -1.176281 10 6 0 -2.615070 1.225413 -0.513421 11 1 0 -2.908701 1.888268 -1.347074 12 1 0 -3.200574 1.556865 0.366149 13 6 0 -2.970078 -0.230765 -0.841166 14 1 0 -4.038891 -0.320207 -1.102645 15 1 0 -2.401210 -0.566331 -1.729340 16 6 0 -2.633487 -1.126483 0.360408 17 1 0 -3.352249 -0.946977 1.186611 18 1 0 -2.750947 -2.193293 0.083272 19 6 0 1.855089 1.352610 0.628293 20 1 0 2.461742 1.618294 1.510288 21 1 0 1.347559 2.274911 0.306310 22 6 0 2.787451 0.793034 -0.515667 23 1 0 2.965960 1.592988 -1.252749 24 1 0 3.766282 0.551865 -0.062614 25 6 0 2.276776 -0.471326 -1.276546 26 1 0 1.484363 -0.155772 -1.978452 27 1 0 3.106958 -0.873530 -1.878959 28 6 0 1.683524 -1.634333 -0.384820 29 1 0 0.709673 -1.956550 -0.789169 30 1 0 2.340034 -2.516680 -0.382288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458958 0.000000 3 C 1.352291 2.403993 0.000000 4 H 2.132576 2.621023 1.089866 0.000000 5 C 2.470315 1.379780 2.859420 2.589308 0.000000 6 H 3.428691 2.158684 3.795609 3.351872 1.083990 7 C 1.505846 2.567276 2.506945 3.503703 3.775853 8 H 2.145795 2.834730 3.242701 4.139571 4.192129 9 H 2.138195 2.831278 3.208665 4.146374 3.913889 10 C 2.544090 3.905936 2.855787 3.939565 4.974653 11 H 3.461029 4.709746 3.902830 4.991872 5.809898 12 H 3.001028 4.337244 3.163084 4.162518 5.460682 13 C 2.838830 4.254547 2.498994 3.462178 4.972388 14 H 3.912677 5.344434 3.453523 4.330511 6.045781 15 H 3.035023 4.276129 2.837975 3.722509 4.838143 16 C 2.511285 3.814144 1.495149 2.190724 4.293602 17 H 3.135980 4.417496 2.141933 2.654113 4.975961 18 H 3.315048 4.446979 2.141480 2.425791 4.621784 19 C 2.633047 1.501034 3.821241 4.120315 2.334372 20 H 3.438953 2.189790 4.514829 4.646868 2.762585 21 H 2.784964 2.174910 4.114137 4.647223 3.296140 22 C 3.511348 2.416504 4.566460 4.788887 2.552416 23 H 4.143430 3.269633 5.308528 5.681810 3.616174 24 H 4.337010 3.038011 5.284093 5.313527 2.805340 25 C 3.392937 2.651095 4.124837 4.293927 2.358888 26 H 3.222701 2.939758 3.986447 4.398541 3.024735 27 H 4.481610 3.699976 5.127348 5.205584 3.186864 28 C 3.016451 2.381143 3.258375 3.099071 1.490745 29 H 2.819531 2.751215 2.760007 2.722363 2.195520 30 H 4.057776 3.345043 4.122031 3.742815 2.172870 6 7 8 9 10 6 H 0.000000 7 C 4.706863 0.000000 8 H 4.963422 1.108764 0.000000 9 H 4.851498 1.109625 1.773883 0.000000 10 C 5.964186 1.539020 2.174315 2.178871 0.000000 11 H 6.805550 2.177433 2.634718 2.382428 1.104796 12 H 6.370228 2.176283 2.375227 3.057576 1.107393 13 C 6.021931 2.539966 3.465717 2.998245 1.534243 14 H 7.088679 3.500559 4.316674 3.936581 2.182520 15 H 5.920231 2.783359 3.844937 2.838048 2.175901 16 C 5.256781 2.995560 3.831338 3.697623 2.509050 17 H 5.844684 3.528862 4.134346 4.412685 2.855314 18 H 5.557519 3.949636 4.862833 4.493030 3.473047 19 C 2.669669 3.087374 2.977102 3.020209 4.615410 20 H 2.679117 3.978949 3.666151 4.045070 5.479395 21 H 3.746789 2.668206 2.298169 2.531127 4.180410 22 C 2.820110 3.955732 4.129444 3.489789 5.419797 23 H 3.917105 4.211396 4.296591 3.528289 5.641774 24 H 2.642278 4.952311 5.052560 4.572210 6.432616 25 C 2.931019 4.006411 4.567081 3.469223 5.233684 26 H 3.810713 3.493742 4.184157 2.764294 4.567203 27 H 3.528333 5.065275 5.625364 4.436788 6.245948 28 C 2.202713 4.119957 4.805022 3.953014 5.164552 29 H 3.095123 3.849972 4.724891 3.723551 4.610297 30 H 2.454190 5.214044 5.892423 5.035555 6.210758 11 12 13 14 15 11 H 0.000000 12 H 1.769223 0.000000 13 C 2.179452 2.169414 0.000000 14 H 2.492877 2.526565 1.103962 0.000000 15 H 2.535495 3.088368 1.106828 1.770684 0.000000 16 C 3.475624 2.742623 1.536028 2.183063 2.175953 17 H 3.828173 2.639202 2.184238 2.470832 3.090654 18 H 4.327807 3.787594 2.180394 2.563912 2.460667 19 C 5.184853 5.066573 5.286645 6.366589 5.230377 20 H 6.089258 5.777079 6.201050 7.269349 6.238276 21 H 4.582458 4.604854 5.122216 6.142770 5.125407 22 C 5.859772 6.100613 5.856898 6.941383 5.499371 23 H 5.882834 6.375600 6.223506 7.262973 5.804853 24 H 6.927569 7.052017 6.826214 7.922303 6.485853 25 C 5.697529 6.067402 5.270380 6.319868 4.700809 26 H 4.886282 5.511707 4.597944 5.594677 3.915136 27 H 6.640677 7.122660 6.198429 7.209160 5.518756 28 C 5.867127 5.882356 4.882035 5.915085 4.430961 29 H 5.309098 5.382274 4.064678 5.032369 3.534717 30 H 6.919798 6.917533 5.799419 6.784843 5.300736 16 17 18 19 20 16 C 0.000000 17 H 1.109709 0.000000 18 H 1.108460 1.769809 0.000000 19 C 5.134684 5.719806 5.838325 0.000000 20 H 5.900626 6.363008 6.613373 1.102965 0.000000 21 H 5.236519 5.765733 6.067317 1.100862 1.766950 22 C 5.817098 6.604643 6.320659 1.578312 2.211704 23 H 6.430522 7.233372 6.985979 2.197757 2.808781 24 H 6.629694 7.381096 7.073291 2.184309 2.305020 25 C 5.217235 6.162736 5.485643 2.670763 3.488147 26 H 4.834174 5.834076 5.132256 3.034431 4.034091 27 H 6.166965 7.150138 6.317213 3.578993 4.255877 28 C 4.410199 5.319856 4.494005 3.158743 3.844039 29 H 3.631426 4.628408 3.576744 3.777792 4.597473 30 H 5.217294 6.109624 5.122443 4.028381 4.549140 21 22 23 24 25 21 H 0.000000 22 C 2.223712 0.000000 23 H 2.348385 1.102308 0.000000 24 H 2.992527 1.105228 1.772251 0.000000 25 C 3.303134 1.561516 2.176449 2.176965 0.000000 26 H 3.338723 2.176698 2.404149 3.062407 1.104611 27 H 4.217057 2.176715 2.548672 2.401159 1.101758 28 C 3.984058 2.669810 3.579601 3.036636 1.581047 29 H 4.417265 3.457192 4.231424 4.020309 2.213423 30 H 4.941510 3.342481 4.247217 3.398874 2.233198 26 27 28 29 30 26 H 0.000000 27 H 1.777045 0.000000 28 C 2.182996 2.199417 0.000000 29 H 2.292889 2.847376 1.102591 0.000000 30 H 2.975534 2.351199 1.099795 1.771264 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): 1.7508290 0.6349299 0.5703070 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 414.1527640171 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.694629082129E-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=9.90D-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 0.000104949 -0.000995693 -0.000474410 2 6 0.000016547 -0.000745030 0.000024008 3 6 -0.000367845 -0.000725228 -0.000713306 4 1 -0.000048175 -0.000102172 -0.000115538 5 6 0.000924815 -0.000092386 0.000407984 6 1 0.000069987 0.000067555 0.000047236 7 6 0.000686767 -0.000689249 -0.000516032 8 1 0.000134588 -0.000061967 -0.000069873 9 1 0.000042927 -0.000116171 -0.000056082 10 6 0.000500065 0.000582613 -0.000084272 11 1 0.000077429 0.000049177 -0.000016450 12 1 0.000091014 0.000114916 -0.000009596 13 6 -0.000969813 0.000849645 0.000417751 14 1 -0.000092254 0.000148676 0.000097339 15 1 -0.000160687 0.000020442 0.000016486 16 6 -0.000979066 0.000701787 0.000332579 17 1 0.000005474 0.000144223 0.000062465 18 1 -0.000205622 0.000084839 0.000062385 19 6 -0.000717369 -0.000050293 0.000239754 20 1 -0.000036336 -0.000026180 0.000008344 21 1 -0.000098568 -0.000009457 0.000089968 22 6 -0.001015633 0.000962179 -0.000508361 23 1 -0.000242986 0.000068903 -0.000053807 24 1 -0.000047110 0.000210197 -0.000122349 25 6 0.000132896 0.000092819 0.000135122 26 1 -0.000031461 -0.000092045 0.000036673 27 1 0.000025565 0.000075775 -0.000001564 28 6 0.001762494 -0.000378188 0.000616295 29 1 0.000198291 -0.000148210 0.000074117 30 1 0.000239120 0.000058524 0.000073131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762494 RMS 0.000424423 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 = 0.007029383 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 7.19090 # 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 -0.518127 0.213035 0.515446 2 6 0 0.895574 0.221118 0.876549 3 6 0 -1.241459 -0.883095 0.836966 4 1 0 -0.817036 -1.684068 1.441939 5 6 0 1.622681 -0.949534 0.939743 6 1 0 2.482573 -1.055178 1.591311 7 6 0 -1.108474 1.383401 -0.226005 8 1 0 -0.940294 2.311177 0.357417 9 1 0 -0.557764 1.514078 -1.180487 10 6 0 -2.612257 1.228759 -0.513829 11 1 0 -2.903650 1.891817 -1.348153 12 1 0 -3.194658 1.564819 0.366055 13 6 0 -2.975632 -0.225928 -0.838727 14 1 0 -4.045898 -0.310227 -1.096037 15 1 0 -2.411874 -0.565158 -1.728769 16 6 0 -2.639005 -1.122487 0.362207 17 1 0 -3.352697 -0.937185 1.191609 18 1 0 -2.764877 -2.188750 0.086927 19 6 0 1.851012 1.352309 0.629713 20 1 0 2.459377 1.616458 1.511016 21 1 0 1.340758 2.274657 0.312350 22 6 0 2.781598 0.798454 -0.518515 23 1 0 2.949767 1.598952 -1.257467 24 1 0 3.764602 0.565675 -0.070205 25 6 0 2.277563 -0.470816 -1.275756 26 1 0 1.481614 -0.161738 -1.976587 27 1 0 3.109123 -0.868551 -1.879248 28 6 0 1.693563 -1.636435 -0.381291 29 1 0 0.722059 -1.966951 -0.784572 30 1 0 2.356938 -2.513676 -0.377247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459114 0.000000 3 C 1.352067 2.405778 0.000000 4 H 2.132308 2.623439 1.089810 0.000000 5 C 2.472783 1.379530 2.866754 2.596914 0.000000 6 H 3.430751 2.158329 3.803560 3.362326 1.084028 7 C 1.505993 2.565684 2.506910 3.503761 3.776342 8 H 2.146019 2.829886 3.244077 4.141662 4.188100 9 H 2.137867 2.831137 3.206867 4.143969 3.913962 10 C 2.544893 3.905557 2.857212 3.941118 4.979210 11 H 3.461507 4.708996 3.903557 4.992547 5.813383 12 H 3.002241 4.335451 3.166863 4.167239 5.464233 13 C 2.840035 4.257729 2.499433 3.462245 4.983075 14 H 3.913546 5.347108 3.453918 4.330624 6.056888 15 H 3.037822 4.283121 2.837948 3.721405 4.852456 16 C 2.511020 3.816159 1.495272 2.191064 4.304117 17 H 3.132888 4.414605 2.141500 2.655198 4.981764 18 H 3.316638 4.453074 2.141984 2.425871 4.638277 19 C 2.631316 1.501127 3.821435 4.122836 2.333824 20 H 3.438937 2.189750 4.516448 4.651143 2.758756 21 H 2.783341 2.175668 4.112720 4.647962 3.296742 22 C 3.507133 2.415907 4.566172 4.791291 2.554422 23 H 4.134038 3.266826 5.302224 5.679244 3.617135 24 H 4.336947 3.040786 5.289853 5.323470 2.811349 25 C 3.389977 2.649732 4.125177 4.293529 2.359338 26 H 3.217087 2.937755 3.981402 4.391765 3.024154 27 H 4.478988 3.698863 5.128898 5.206734 3.187911 28 C 3.019313 2.381060 3.265888 3.103151 1.490633 29 H 2.824969 2.752648 2.767586 2.721431 2.195340 30 H 4.061755 3.344650 4.132986 3.751240 2.172587 6 7 8 9 10 6 H 0.000000 7 C 4.705839 0.000000 8 H 4.956900 1.108798 0.000000 9 H 4.850525 1.109682 1.773936 0.000000 10 C 5.967016 1.538870 2.173973 2.178712 0.000000 11 H 6.807102 2.177237 2.634312 2.382012 1.104831 12 H 6.371545 2.176146 2.374717 3.057381 1.107394 13 C 6.031977 2.540009 3.465583 2.998417 1.534183 14 H 7.099135 3.500542 4.316140 3.937296 2.182377 15 H 5.934531 2.784607 3.845910 2.839289 2.175862 16 C 5.267427 2.994661 3.830886 3.696342 2.509286 17 H 5.850134 3.525803 4.131273 4.409896 2.854485 18 H 5.575293 3.949919 4.863292 4.493175 3.473265 19 C 2.668245 3.080873 2.963944 3.017482 4.609092 20 H 2.672944 3.975062 3.656663 4.044480 5.474649 21 H 3.745302 2.661371 2.281789 2.532080 4.171666 22 C 2.824311 3.944665 4.111942 3.478745 5.410995 23 H 3.921506 4.192814 4.271731 3.509401 5.623713 24 H 2.651678 4.943664 5.036435 4.562350 6.426571 25 C 2.933186 4.000668 4.556462 3.462363 5.232536 26 H 3.811831 3.487197 4.174748 2.757026 4.564310 27 H 3.531596 5.058915 5.613477 4.428459 6.244780 28 C 2.202624 4.122491 4.802763 3.953849 5.173683 29 H 3.094440 3.858459 4.729686 3.729914 4.626395 30 H 2.453206 5.217198 5.889878 5.036216 6.222329 11 12 13 14 15 11 H 0.000000 12 H 1.769215 0.000000 13 C 2.179344 2.169389 0.000000 14 H 2.493449 2.525494 1.103985 0.000000 15 H 2.534450 3.088340 1.106831 1.770698 0.000000 16 C 3.475830 2.744154 1.536026 2.183023 2.175864 17 H 3.828222 2.639421 2.184108 2.471219 3.090656 18 H 4.327787 3.788391 2.180349 2.563058 2.461181 19 C 5.177822 5.057021 5.286174 6.365201 5.235582 20 H 6.083809 5.769030 6.201210 7.268249 6.243777 21 H 4.573712 4.590942 5.119485 6.138504 5.129616 22 C 5.848572 6.089780 5.856415 6.940995 5.504209 23 H 5.861440 6.355386 6.214168 7.253299 5.801094 24 H 6.917904 7.044140 6.829935 7.926124 6.494496 25 C 5.694932 6.065028 5.277028 6.328052 4.712212 26 H 4.882884 5.507857 4.600640 5.599179 3.922169 27 H 6.637405 7.120417 6.206440 7.219382 5.531375 28 C 5.875181 5.890777 4.898996 5.933894 4.451735 29 H 5.324799 5.397964 4.087421 5.057189 3.560628 30 H 6.929993 6.928696 5.820915 6.809416 5.325870 16 17 18 19 20 16 C 0.000000 17 H 1.109775 0.000000 18 H 1.108395 1.769822 0.000000 19 C 5.133851 5.712801 5.842957 0.000000 20 H 5.900431 6.356361 6.618193 1.102986 0.000000 21 H 5.232741 5.754784 6.068695 1.100820 1.766730 22 C 5.817957 6.600496 6.328771 1.578345 2.211776 23 H 6.423701 7.221565 6.986504 2.197622 2.811634 24 H 6.636494 7.382866 7.088416 2.184149 2.303914 25 C 5.223049 6.164837 5.498582 2.671431 3.486528 26 H 4.834511 5.831753 5.138050 3.036708 4.035020 27 H 6.174915 7.154718 6.333455 3.579099 4.253391 28 C 4.425842 5.331763 4.516854 3.159036 3.840392 29 H 3.650339 4.644281 3.601032 3.780505 4.596610 30 H 5.238477 6.127525 5.153060 4.026880 4.542471 21 22 23 24 25 21 H 0.000000 22 C 2.223855 0.000000 23 H 2.347299 1.102328 0.000000 24 H 2.990316 1.105198 1.772345 0.000000 25 C 3.307160 1.561574 2.176266 2.176913 0.000000 26 H 3.345907 2.176673 2.402631 3.061937 1.104640 27 H 4.220187 2.176643 2.549623 2.399852 1.101766 28 C 3.987762 2.670457 3.579590 3.038958 1.581073 29 H 4.424620 3.458317 4.231072 4.022633 2.213430 30 H 4.943308 3.342230 4.247345 3.399734 2.233135 26 27 28 29 30 26 H 0.000000 27 H 1.777034 0.000000 28 C 2.182803 2.199394 0.000000 29 H 2.292731 2.846554 1.102586 0.000000 30 H 2.975852 2.351217 1.099833 1.771341 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): 1.7509758 0.6345090 0.5697613 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 414.1074854459 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.692312596980E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=7.72D-08 Max=6.36D-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 0.000099993 -0.000927543 -0.000460585 2 6 0.000012506 -0.000697539 0.000017219 3 6 -0.000345232 -0.000669147 -0.000672177 4 1 -0.000046134 -0.000093479 -0.000106556 5 6 0.000853034 -0.000086164 0.000384395 6 1 0.000062621 0.000062770 0.000045589 7 6 0.000644702 -0.000657642 -0.000524322 8 1 0.000129485 -0.000058606 -0.000073441 9 1 0.000036662 -0.000114020 -0.000057261 10 6 0.000463734 0.000547065 -0.000054090 11 1 0.000069047 0.000047317 -0.000011330 12 1 0.000089156 0.000106015 -0.000004765 13 6 -0.000927233 0.000812233 0.000409237 14 1 -0.000087048 0.000141561 0.000096187 15 1 -0.000155848 0.000022582 0.000015815 16 6 -0.000897314 0.000648087 0.000299758 17 1 0.000007278 0.000129282 0.000057620 18 1 -0.000187527 0.000079870 0.000055180 19 6 -0.000667104 -0.000055392 0.000234738 20 1 -0.000033298 -0.000026528 0.000008498 21 1 -0.000091094 -0.000009544 0.000086382 22 6 -0.000959665 0.000896675 -0.000470458 23 1 -0.000229986 0.000061341 -0.000048149 24 1 -0.000047506 0.000198254 -0.000115868 25 6 0.000132401 0.000085143 0.000133907 26 1 -0.000027309 -0.000087328 0.000035416 27 1 0.000024127 0.000071259 -0.000000418 28 6 0.001663451 -0.000346244 0.000580634 29 1 0.000189710 -0.000138323 0.000069347 30 1 0.000224392 0.000058046 0.000069496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663451 RMS 0.000398936 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 = 0.007462599 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 = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 7.36630 # 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 -0.517519 0.207449 0.512615 2 6 0 0.895574 0.216959 0.876652 3 6 0 -1.243437 -0.887058 0.832923 4 1 0 -0.820057 -1.690977 1.434613 5 6 0 1.627793 -0.950093 0.942102 6 1 0 2.487375 -1.050761 1.594929 7 6 0 -1.104540 1.379383 -0.229299 8 1 0 -0.930769 2.307426 0.352124 9 1 0 -0.554972 1.505706 -1.185090 10 6 0 -2.609487 1.232105 -0.514077 11 1 0 -2.898885 1.895448 -1.348914 12 1 0 -3.188504 1.572646 0.366320 13 6 0 -2.981279 -0.221013 -0.836184 14 1 0 -4.053010 -0.300128 -1.089106 15 1 0 -2.422849 -0.563773 -1.728233 16 6 0 -2.644381 -1.118570 0.363925 17 1 0 -3.353001 -0.927857 1.196532 18 1 0 -2.778390 -2.184207 0.090311 19 6 0 1.846978 1.351960 0.631191 20 1 0 2.457077 1.614493 1.511805 21 1 0 1.334062 2.274383 0.318506 22 6 0 2.775718 0.803822 -0.521312 23 1 0 2.933483 1.604776 -1.262093 24 1 0 3.762822 0.579504 -0.077799 25 6 0 2.278400 -0.470321 -1.274924 26 1 0 1.478993 -0.167745 -1.974703 27 1 0 3.111333 -0.863585 -1.879466 28 6 0 1.703631 -1.638477 -0.377756 29 1 0 0.734583 -1.977304 -0.780035 30 1 0 2.373856 -2.510536 -0.372154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459262 0.000000 3 C 1.351851 2.407517 0.000000 4 H 2.132049 2.625820 1.089756 0.000000 5 C 2.475222 1.379289 2.873996 2.604504 0.000000 6 H 3.432766 2.157977 3.811353 3.372637 1.084066 7 C 1.506139 2.564139 2.506862 3.503804 3.776808 8 H 2.146260 2.825015 3.245559 4.143822 4.183986 9 H 2.137539 2.831207 3.204946 4.141485 3.914123 10 C 2.545653 3.905138 2.858558 3.942570 4.983672 11 H 3.462012 4.708332 3.904261 4.993194 5.816929 12 H 3.003219 4.333361 3.170354 4.171573 5.467399 13 C 2.841294 4.260941 2.499925 3.462397 4.993736 14 H 3.914441 5.349773 3.454328 4.330775 6.067931 15 H 3.040800 4.290327 2.838141 3.720635 4.866994 16 C 2.510773 3.818090 1.495393 2.191389 4.314411 17 H 3.129956 4.411725 2.141060 2.656095 4.987338 18 H 3.318117 4.458918 2.142463 2.426004 4.654356 19 C 2.629603 1.501215 3.821592 4.125291 2.333272 20 H 3.438949 2.189706 4.518013 4.655287 2.754882 21 H 2.781770 2.176418 4.111306 4.648656 3.297332 22 C 3.502866 2.415296 4.565812 4.793669 2.556469 23 H 4.124502 3.263945 5.295752 5.676554 3.618101 24 H 4.336857 3.043604 5.295550 5.333409 2.817484 25 C 3.387009 2.648366 4.125534 4.293254 2.359804 26 H 3.211476 2.935746 3.976405 4.385123 3.023568 27 H 4.476352 3.697750 5.130461 5.208025 3.188984 28 C 3.022203 2.380996 3.273467 3.107481 1.490520 29 H 2.830521 2.754146 2.775398 2.720948 2.195163 30 H 4.065748 3.344259 4.143996 3.759942 2.172294 6 7 8 9 10 6 H 0.000000 7 C 4.704812 0.000000 8 H 4.950322 1.108834 0.000000 9 H 4.849732 1.109739 1.773980 0.000000 10 C 5.969706 1.538719 2.173641 2.178566 0.000000 11 H 6.808682 2.177047 2.633768 2.381736 1.104865 12 H 6.372389 2.176010 2.374335 3.057261 1.107396 13 C 6.041933 2.540025 3.465497 2.998377 1.534123 14 H 7.109440 3.500501 4.315654 3.937833 2.182236 15 H 5.949022 2.785785 3.846813 2.840196 2.175818 16 C 5.277773 2.993792 3.830672 3.694848 2.509537 17 H 5.855238 3.523056 4.128836 4.407190 2.853845 18 H 5.592571 3.950076 4.863848 4.492850 3.473471 19 C 2.666827 3.074517 2.950708 3.015274 4.602835 20 H 2.666722 3.971377 3.647262 4.044443 5.469963 21 H 3.743791 2.654787 2.265322 2.533794 4.163066 22 C 2.828621 3.933566 4.094113 3.467959 5.402214 23 H 3.925998 4.174098 4.246394 3.490711 5.605616 24 H 2.661306 4.934974 5.019995 4.552723 6.420479 25 C 2.935411 3.994874 4.545540 3.455539 5.231500 26 H 3.812981 3.480615 4.165039 2.749716 4.561653 27 H 3.534937 5.052478 5.601240 4.420123 6.243716 28 C 2.202533 4.124965 4.800306 3.954613 5.182838 29 H 3.093738 3.866914 4.734352 3.736092 4.642612 30 H 2.452192 5.220260 5.887095 5.036775 6.233877 11 12 13 14 15 11 H 0.000000 12 H 1.769210 0.000000 13 C 2.179241 2.169371 0.000000 14 H 2.494005 2.524464 1.104010 0.000000 15 H 2.533429 3.088311 1.106834 1.770711 0.000000 16 C 3.476045 2.745672 1.536023 2.182975 2.175776 17 H 3.828389 2.639853 2.183973 2.471477 3.090629 18 H 4.327756 3.789237 2.180295 2.562311 2.461568 19 C 5.171016 5.047270 5.285783 6.363858 5.241025 20 H 6.078567 5.760770 6.201439 7.267170 6.249509 21 H 4.565273 4.576934 5.116882 6.134332 5.134068 22 C 5.837610 6.078727 5.855975 6.940651 5.509272 23 H 5.840252 6.334941 6.204781 7.243595 5.797429 24 H 6.908385 7.035944 6.833657 7.929926 6.503348 25 C 5.692681 6.062544 5.283831 6.336423 4.723978 26 H 4.879978 5.504078 4.603595 5.604004 3.929625 27 H 6.634491 7.118056 6.214600 7.229797 5.544360 28 C 5.883445 5.898978 4.916069 5.952824 4.472875 29 H 5.340779 5.413583 4.110394 5.082273 3.586994 30 H 6.940357 6.939565 5.842492 6.834072 5.351375 16 17 18 19 20 16 C 0.000000 17 H 1.109841 0.000000 18 H 1.108335 1.769836 0.000000 19 C 5.132958 5.705871 5.847312 0.000000 20 H 5.900181 6.349799 6.622755 1.103007 0.000000 21 H 5.228977 5.744026 6.069874 1.100782 1.766517 22 C 5.818652 6.596279 6.336444 1.578378 2.211851 23 H 6.416628 7.209642 6.986479 2.197484 2.814528 24 H 6.643104 7.384511 7.103085 2.183990 2.302827 25 C 5.228751 6.166856 5.511116 2.672099 3.484858 26 H 4.834818 5.829465 5.143512 3.039013 4.035934 27 H 6.182723 7.159156 6.349245 3.579194 4.250840 28 C 4.441352 5.343491 4.539320 3.159310 3.836657 29 H 3.669260 4.660097 3.625092 3.783250 4.595707 30 H 5.259476 6.145124 5.183243 4.025317 4.535647 21 22 23 24 25 21 H 0.000000 22 C 2.224009 0.000000 23 H 2.346234 1.102349 0.000000 24 H 2.988068 1.105168 1.772438 0.000000 25 C 3.311223 1.561633 2.176080 2.176867 0.000000 26 H 3.353178 2.176646 2.401080 3.061455 1.104670 27 H 4.223342 2.176572 2.550605 2.398530 1.101773 28 C 3.991471 2.671106 3.579564 3.041329 1.581094 29 H 4.432044 3.459455 4.230701 4.025001 2.213432 30 H 4.945062 3.341963 4.247466 3.400621 2.233066 26 27 28 29 30 26 H 0.000000 27 H 1.777020 0.000000 28 C 2.182603 2.199367 0.000000 29 H 2.292571 2.845709 1.102581 0.000000 30 H 2.976175 2.351236 1.099873 1.771417 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): 1.7511740 0.6340880 0.5692125 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 414.0627743629 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.690137387484E-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=9.89D-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 0.000094958 -0.000860791 -0.000445587 2 6 0.000008781 -0.000650453 0.000011268 3 6 -0.000322962 -0.000614449 -0.000630579 4 1 -0.000044003 -0.000085046 -0.000097653 5 6 0.000783197 -0.000080105 0.000360682 6 1 0.000055626 0.000058023 0.000043763 7 6 0.000603727 -0.000626531 -0.000531522 8 1 0.000124436 -0.000055463 -0.000076967 9 1 0.000030476 -0.000111906 -0.000058137 10 6 0.000428579 0.000512094 -0.000024675 11 1 0.000060944 0.000045568 -0.000006300 12 1 0.000087273 0.000097179 -0.000000125 13 6 -0.000883950 0.000774417 0.000399944 14 1 -0.000081714 0.000134421 0.000094759 15 1 -0.000150737 0.000024586 0.000015267 16 6 -0.000818891 0.000594852 0.000267800 17 1 0.000008647 0.000114832 0.000052903 18 1 -0.000170087 0.000074710 0.000048136 19 6 -0.000618326 -0.000059007 0.000228391 20 1 -0.000030480 -0.000026477 0.000008531 21 1 -0.000083968 -0.000009628 0.000082464 22 6 -0.000902648 0.000832644 -0.000432755 23 1 -0.000216737 0.000054058 -0.000042600 24 1 -0.000047702 0.000186345 -0.000109218 25 6 0.000132749 0.000077898 0.000132414 26 1 -0.000023082 -0.000082524 0.000033942 27 1 0.000022922 0.000066718 0.000000855 28 6 0.001562835 -0.000314883 0.000544672 29 1 0.000180703 -0.000128294 0.000064585 30 1 0.000209435 0.000057213 0.000065741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562835 RMS 0.000373768 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 = 0.007949439 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.54171 # 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 -0.516902 0.201921 0.509693 2 6 0 0.895551 0.212828 0.876726 3 6 0 -1.245407 -0.890937 0.828882 4 1 0 -0.823129 -1.697679 1.427469 5 6 0 1.632796 -0.950649 0.944466 6 1 0 2.491960 -1.046412 1.598642 7 6 0 -1.100605 1.375292 -0.232860 8 1 0 -0.920979 2.303721 0.346231 9 1 0 -0.552432 1.496928 -1.190124 10 6 0 -2.606762 1.235449 -0.514150 11 1 0 -2.894426 1.899179 -1.349322 12 1 0 -3.182091 1.580327 0.366978 13 6 0 -2.987022 -0.216017 -0.833530 14 1 0 -4.060231 -0.289904 -1.081838 15 1 0 -2.434145 -0.562161 -1.727732 16 6 0 -2.649615 -1.114741 0.365555 17 1 0 -3.353174 -0.919025 1.201374 18 1 0 -2.791466 -2.179679 0.093401 19 6 0 1.842987 1.351568 0.632724 20 1 0 2.454835 1.612413 1.512652 21 1 0 1.327465 2.274088 0.324763 22 6 0 2.769819 0.809136 -0.524050 23 1 0 2.917130 1.610454 -1.266618 24 1 0 3.760944 0.593346 -0.085377 25 6 0 2.279299 -0.469840 -1.274048 26 1 0 1.476527 -0.173787 -1.972813 27 1 0 3.113607 -0.858638 -1.879594 28 6 0 1.713713 -1.640453 -0.374222 29 1 0 0.747225 -1.987581 -0.775567 30 1 0 2.390757 -2.507269 -0.367015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459403 0.000000 3 C 1.351643 2.409209 0.000000 4 H 2.131799 2.628158 1.089704 0.000000 5 C 2.477629 1.379057 2.881141 2.612070 0.000000 6 H 3.434733 2.157630 3.818980 3.382789 1.084103 7 C 1.506284 2.562643 2.506802 3.503831 3.777244 8 H 2.146523 2.820113 3.247159 4.146064 4.179781 9 H 2.137214 2.831508 3.202890 4.138911 3.914375 10 C 2.546360 3.904675 2.859815 3.943915 4.988029 11 H 3.462548 4.707759 3.904944 4.993818 5.820543 12 H 3.003931 4.330942 3.173523 4.175484 5.470143 13 C 2.842606 4.264183 2.500471 3.462639 5.004365 14 H 3.915360 5.352428 3.454754 4.330967 6.078901 15 H 3.043963 4.297753 2.838568 3.720224 4.881759 16 C 2.510546 3.819940 1.495514 2.191695 4.324478 17 H 3.127201 4.408872 2.140613 2.656793 4.992685 18 H 3.319482 4.464503 2.142916 2.426193 4.670002 19 C 2.627908 1.501299 3.821712 4.127675 2.332717 20 H 3.438988 2.189659 4.519523 4.659293 2.750977 21 H 2.780246 2.177156 4.109889 4.649295 3.297907 22 C 3.498552 2.414671 4.565382 4.796021 2.558555 23 H 4.114830 3.260992 5.289120 5.673745 3.619069 24 H 4.336737 3.046459 5.301180 5.343334 2.823741 25 C 3.384041 2.647003 4.125917 4.293115 2.360285 26 H 3.205893 2.933749 3.971489 4.378651 3.022987 27 H 4.473709 3.696636 5.132045 5.209467 3.190076 28 C 3.025110 2.380948 3.281101 3.112062 1.490407 29 H 2.836165 2.755699 2.783427 2.720924 2.194989 30 H 4.069743 3.343869 4.155043 3.768909 2.171993 6 7 8 9 10 6 H 0.000000 7 C 4.703782 0.000000 8 H 4.943690 1.108869 0.000000 9 H 4.849135 1.109794 1.774014 0.000000 10 C 5.972247 1.538567 2.173321 2.178436 0.000000 11 H 6.810297 2.176865 2.633069 2.381614 1.104898 12 H 6.372723 2.175874 2.374101 3.057225 1.107399 13 C 6.051797 2.540008 3.465465 2.998094 1.534065 14 H 7.119584 3.500433 4.315226 3.938166 2.182096 15 H 5.963704 2.786879 3.847632 2.840724 2.175771 16 C 5.287813 2.992958 3.830723 3.693120 2.509803 17 H 5.860003 3.520652 4.127098 4.404572 2.853405 18 H 5.609335 3.950099 4.864517 4.492010 3.473664 19 C 2.665421 3.068310 2.937376 3.013625 4.596636 20 H 2.660474 3.967895 3.637934 4.044995 5.465326 21 H 3.742263 2.648453 2.248742 2.536311 4.154598 22 C 2.833034 3.922436 4.075924 3.457465 5.393464 23 H 3.930575 4.155256 4.220543 3.472262 5.587506 24 H 2.671150 4.926241 5.003206 4.543362 6.414345 25 C 2.937687 3.989026 4.534283 3.448756 5.230587 26 H 3.814166 3.474003 4.155003 2.742366 4.559265 27 H 3.538337 5.045965 5.588622 4.411792 6.242777 28 C 2.202441 4.127358 4.797620 3.955284 5.192003 29 H 3.093019 3.875296 4.738840 3.742028 4.658915 30 H 2.451153 5.223206 5.884041 5.037208 6.245381 11 12 13 14 15 11 H 0.000000 12 H 1.769210 0.000000 13 C 2.179144 2.169360 0.000000 14 H 2.494540 2.523482 1.104035 0.000000 15 H 2.532438 3.088282 1.106836 1.770723 0.000000 16 C 3.476269 2.747167 1.536018 2.182920 2.175689 17 H 3.828678 2.640502 2.183832 2.471595 3.090571 18 H 4.327717 3.790130 2.180232 2.561679 2.461823 19 C 5.164442 5.037296 5.285471 6.362557 5.246709 20 H 6.073527 5.752263 6.201736 7.266104 6.255476 21 H 4.557136 4.562804 5.114398 6.130241 5.138750 22 C 5.826915 6.067445 5.855590 6.940360 5.514575 23 H 5.819312 6.314273 6.195367 7.233883 5.793878 24 H 6.899037 7.027410 6.837386 7.933715 6.512422 25 C 5.690812 6.059945 5.290805 6.344995 4.736127 26 H 4.877618 5.500387 4.606845 5.609190 3.937544 27 H 6.631984 7.115578 6.222932 7.240430 5.557743 28 C 5.891923 5.906920 4.933243 5.971861 4.494377 29 H 5.357025 5.429080 4.133570 5.107597 3.613801 30 H 6.950890 6.950095 5.864126 6.858784 5.377236 16 17 18 19 20 16 C 0.000000 17 H 1.109907 0.000000 18 H 1.108279 1.769850 0.000000 19 C 5.132010 5.699039 5.851387 0.000000 20 H 5.899883 6.343347 6.627059 1.103029 0.000000 21 H 5.225227 5.733481 6.070846 1.100748 1.766312 22 C 5.819189 6.592016 6.343670 1.578409 2.211927 23 H 6.409316 7.197637 6.985903 2.197341 2.817457 24 H 6.649524 7.386046 7.117282 2.183834 2.301764 25 C 5.234347 6.168812 5.523235 2.672765 3.483143 26 H 4.835122 5.827252 5.148651 3.041352 4.036838 27 H 6.190397 7.163468 6.364570 3.579278 4.248224 28 C 4.456711 5.355026 4.561368 3.159564 3.832844 29 H 3.688161 4.675830 3.648883 3.786013 4.594762 30 H 5.280260 6.162395 5.212939 4.023699 4.528690 21 22 23 24 25 21 H 0.000000 22 C 2.224174 0.000000 23 H 2.345195 1.102370 0.000000 24 H 2.985788 1.105137 1.772530 0.000000 25 C 3.315316 1.561693 2.175892 2.176826 0.000000 26 H 3.360531 2.176616 2.399493 3.060959 1.104700 27 H 4.226520 2.176502 2.551619 2.397189 1.101781 28 C 3.995173 2.671759 3.579523 3.043755 1.581111 29 H 4.439508 3.460603 4.230304 4.027412 2.213430 30 H 4.946769 3.341690 4.247587 3.401550 2.232991 26 27 28 29 30 26 H 0.000000 27 H 1.777004 0.000000 28 C 2.182398 2.199337 0.000000 29 H 2.292406 2.844846 1.102576 0.000000 30 H 2.976498 2.351253 1.099913 1.771493 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): 1.7514281 0.6336667 0.5686608 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 414.0186940950 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.688101476007E-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=9.88D-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=4.73D-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=8.49D-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 0.000089846 -0.000795565 -0.000429544 2 6 0.000005362 -0.000603887 0.000006049 3 6 -0.000301067 -0.000561251 -0.000588668 4 1 -0.000041791 -0.000076890 -0.000088861 5 6 0.000715424 -0.000074205 0.000336896 6 1 0.000049007 0.000053333 0.000041771 7 6 0.000563790 -0.000595902 -0.000537468 8 1 0.000119404 -0.000052584 -0.000080420 9 1 0.000024360 -0.000109796 -0.000058648 10 6 0.000394668 0.000477758 0.000003786 11 1 0.000053158 0.000043910 -0.000001386 12 1 0.000085366 0.000088435 0.000004272 13 6 -0.000840108 0.000736250 0.000389928 14 1 -0.000076264 0.000127263 0.000093065 15 1 -0.000145379 0.000026441 0.000014848 16 6 -0.000743897 0.000542330 0.000236843 17 1 0.000009606 0.000100917 0.000048328 18 1 -0.000153338 0.000069402 0.000041286 19 6 -0.000571130 -0.000061199 0.000220769 20 1 -0.000027887 -0.000026046 0.000008459 21 1 -0.000077194 -0.000009700 0.000078232 22 6 -0.000844690 0.000770168 -0.000395316 23 1 -0.000203261 0.000047080 -0.000037181 24 1 -0.000047685 0.000174480 -0.000102405 25 6 0.000133874 0.000071139 0.000130625 26 1 -0.000018816 -0.000077633 0.000032269 27 1 0.000021936 0.000062177 0.000002228 28 6 0.001461076 -0.000284263 0.000508518 29 1 0.000171300 -0.000118186 0.000059842 30 1 0.000194330 0.000056022 0.000061883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461076 RMS 0.000348983 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 = 0.008499664 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.71711 # 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 -0.516277 0.196453 0.506678 2 6 0 0.895504 0.208730 0.876771 3 6 0 -1.247367 -0.894727 0.824851 4 1 0 -0.826253 -1.704159 1.420529 5 6 0 1.637683 -0.951203 0.946832 6 1 0 2.496323 -1.042139 1.602444 7 6 0 -1.096666 1.371120 -0.236713 8 1 0 -0.910891 2.300063 0.339676 9 1 0 -0.550168 1.487697 -1.195626 10 6 0 -2.604082 1.238794 -0.514031 11 1 0 -2.890299 1.903026 -1.349341 12 1 0 -3.175395 1.587846 0.368070 13 6 0 -2.992864 -0.210935 -0.830758 14 1 0 -4.067561 -0.279549 -1.074215 15 1 0 -2.445773 -0.560305 -1.727264 16 6 0 -2.654703 -1.111014 0.367090 17 1 0 -3.353229 -0.910728 1.206130 18 1 0 -2.804083 -2.175183 0.096167 19 6 0 1.839037 1.351137 0.634308 20 1 0 2.452642 1.610236 1.513555 21 1 0 1.320962 2.273768 0.331102 22 6 0 2.763911 0.814393 -0.526718 23 1 0 2.900736 1.615982 -1.271031 24 1 0 3.758970 0.607191 -0.092916 25 6 0 2.280272 -0.469370 -1.273123 26 1 0 1.474248 -0.179858 -1.970931 27 1 0 3.115968 -0.853720 -1.879610 28 6 0 1.723792 -1.642357 -0.370692 29 1 0 0.759962 -1.997752 -0.771180 30 1 0 2.407603 -2.503883 -0.361839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459536 0.000000 3 C 1.351444 2.410852 0.000000 4 H 2.131557 2.630449 1.089656 0.000000 5 C 2.479999 1.378833 2.888180 2.619601 0.000000 6 H 3.436651 2.157289 3.826434 3.392767 1.084140 7 C 1.506428 2.561199 2.506729 3.503843 3.777648 8 H 2.146808 2.815174 3.248891 4.148397 4.175475 9 H 2.136890 2.832059 3.200681 4.136235 3.914723 10 C 2.547007 3.904159 2.860977 3.945145 4.992271 11 H 3.463117 4.707283 3.905606 4.994422 5.824230 12 H 3.004346 4.328158 3.176336 4.178928 5.472426 13 C 2.843973 4.267456 2.501075 3.462978 5.014957 14 H 3.916301 5.355070 3.455197 4.331205 6.089791 15 H 3.047315 4.305408 2.839244 3.720195 4.896754 16 C 2.510342 3.821710 1.495633 2.191982 4.334307 17 H 3.124641 4.406064 2.140160 2.657275 4.997808 18 H 3.320728 4.469824 2.143342 2.426440 4.685194 19 C 2.626231 1.501379 3.821793 4.129981 2.332163 20 H 3.439050 2.189610 4.520976 4.663156 2.747053 21 H 2.778761 2.177878 4.108462 4.649870 3.298465 22 C 3.494195 2.414033 4.564886 4.798349 2.560677 23 H 4.105032 3.257970 5.282342 5.670826 3.620035 24 H 4.336584 3.049345 5.306738 5.353235 2.830110 25 C 3.381080 2.645647 4.126338 4.293129 2.360780 26 H 3.200367 2.931783 3.966689 4.372390 3.022421 27 H 4.471067 3.695524 5.133662 5.211071 3.191176 28 C 3.028021 2.380914 3.288778 3.116893 1.490295 29 H 2.841874 2.757296 2.791658 2.721372 2.194818 30 H 4.073722 3.343481 4.166104 3.778123 2.171684 6 7 8 9 10 6 H 0.000000 7 C 4.702753 0.000000 8 H 4.937003 1.108906 0.000000 9 H 4.848750 1.109849 1.774039 0.000000 10 C 5.974633 1.538414 2.173017 2.178322 0.000000 11 H 6.811954 2.176691 2.632199 2.381667 1.104929 12 H 6.372510 2.175740 2.374033 3.057284 1.107401 13 C 6.061563 2.539952 3.465493 2.997540 1.534009 14 H 7.129559 3.500333 4.314864 3.938267 2.181959 15 H 5.978581 2.787872 3.848351 2.840821 2.175719 16 C 5.297538 2.992164 3.831067 3.691131 2.510086 17 H 5.864434 3.518622 4.126128 4.402048 2.853177 18 H 5.625563 3.949981 4.865316 4.490607 3.473842 19 C 2.664035 3.062259 2.923931 3.012575 4.590491 20 H 2.654224 3.964619 3.628665 4.046177 5.460726 21 H 3.740725 2.642369 2.232025 2.539672 4.146250 22 C 2.837542 3.911280 4.057343 3.447304 5.384759 23 H 3.935227 4.136302 4.194144 3.454111 5.569411 24 H 2.681197 4.917466 4.986036 4.534307 6.408174 25 C 2.940004 3.983123 4.522655 3.442022 5.229814 26 H 3.815387 3.467369 4.144611 2.734977 4.557181 27 H 3.541774 5.039376 5.575587 4.403479 6.241986 28 C 2.202347 4.129647 4.794670 3.955838 5.201160 29 H 3.092287 3.883558 4.743097 3.747660 4.675270 30 H 2.450097 5.226012 5.880682 5.037492 6.256818 11 12 13 14 15 11 H 0.000000 12 H 1.769214 0.000000 13 C 2.179055 2.169359 0.000000 14 H 2.495050 2.522561 1.104061 0.000000 15 H 2.531487 3.088256 1.106839 1.770732 0.000000 16 C 3.476504 2.748630 1.536013 2.182856 2.175604 17 H 3.829093 2.641372 2.183686 2.471565 3.090482 18 H 4.327669 3.791068 2.180160 2.561171 2.461934 19 C 5.158106 5.027070 5.285240 6.361296 5.252640 20 H 6.068683 5.743469 6.202097 7.265046 6.261679 21 H 4.549292 4.548525 5.112022 6.126216 5.143650 22 C 5.816522 6.055925 5.855272 6.940135 5.520137 23 H 5.798673 6.293394 6.185951 7.224191 5.790469 24 H 6.889889 7.018519 6.841126 7.937496 6.521731 25 C 5.689366 6.057223 5.297966 6.353785 4.748686 26 H 4.875864 5.496806 4.610429 5.614773 3.945969 27 H 6.629938 7.112985 6.231460 7.251305 5.571558 28 C 5.900621 5.914559 4.950503 5.990989 4.516237 29 H 5.373523 5.444395 4.156919 5.133130 3.641028 30 H 6.961592 6.960235 5.885791 6.883522 5.403437 16 17 18 19 20 16 C 0.000000 17 H 1.109973 0.000000 18 H 1.108228 1.769866 0.000000 19 C 5.131013 5.692332 5.855177 0.000000 20 H 5.899539 6.337027 6.631104 1.103049 0.000000 21 H 5.221490 5.723177 6.071603 1.100719 1.766117 22 C 5.819576 6.587732 6.350442 1.578439 2.212005 23 H 6.401785 7.185588 6.984778 2.197195 2.820414 24 H 6.655752 7.387488 7.130990 2.183680 2.300726 25 C 5.239846 6.170724 5.534927 2.673431 3.481386 26 H 4.835456 5.825155 5.153478 3.043730 4.037739 27 H 6.197944 7.167674 6.379417 3.579348 4.245544 28 C 4.471898 5.366358 4.582959 3.159797 3.828965 29 H 3.707008 4.691452 3.672355 3.788781 4.593774 30 H 5.300789 6.179309 5.242088 4.022034 4.521626 21 22 23 24 25 21 H 0.000000 22 C 2.224350 0.000000 23 H 2.344184 1.102391 0.000000 24 H 2.983480 1.105106 1.772619 0.000000 25 C 3.319431 1.561754 2.175701 2.176791 0.000000 26 H 3.367957 2.176584 2.397868 3.060448 1.104731 27 H 4.229713 2.176433 2.552669 2.395827 1.101789 28 C 3.998853 2.672418 3.579467 3.046240 1.581123 29 H 4.446980 3.461753 4.229874 4.029866 2.213422 30 H 4.948424 3.341421 4.247716 3.402542 2.232911 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 2.292236 2.843974 1.102571 0.000000 30 H 2.976814 2.351265 1.099955 1.771566 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): 1.7517430 0.6332449 0.5681062 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 413.9753103329 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.686202513843E-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=8.77D-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=4.19D-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 0.000084669 -0.000732001 -0.000412595 2 6 0.000002235 -0.000557957 0.000001449 3 6 -0.000279582 -0.000509683 -0.000546627 4 1 -0.000039506 -0.000069034 -0.000080213 5 6 0.000649845 -0.000068458 0.000313094 6 1 0.000042771 0.000048723 0.000039627 7 6 0.000524825 -0.000565737 -0.000541973 8 1 0.000114345 -0.000050024 -0.000083768 9 1 0.000018304 -0.000107651 -0.000058729 10 6 0.000362072 0.000444121 0.000031083 11 1 0.000045737 0.000042319 0.000003388 12 1 0.000083439 0.000079807 0.000008362 13 6 -0.000795878 0.000697793 0.000379245 14 1 -0.000070711 0.000120099 0.000091122 15 1 -0.000139803 0.000028134 0.000014569 16 6 -0.000672450 0.000490789 0.000207036 17 1 0.000010186 0.000087588 0.000043911 18 1 -0.000137321 0.000063988 0.000034668 19 6 -0.000525603 -0.000062040 0.000211945 20 1 -0.000025526 -0.000025259 0.000008301 21 1 -0.000070776 -0.000009749 0.000073703 22 6 -0.000785913 0.000709336 -0.000358217 23 1 -0.000189582 0.000040436 -0.000031919 24 1 -0.000047436 0.000162670 -0.000095438 25 6 0.000135699 0.000064917 0.000128522 26 1 -0.000014550 -0.000072658 0.000030417 27 1 0.000021157 0.000057667 0.000003670 28 6 0.001358646 -0.000254545 0.000472296 29 1 0.000161537 -0.000108063 0.000055124 30 1 0.000179170 0.000054471 0.000057947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358646 RMS 0.000324649 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 = 0.009126328 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 7.89251 # 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 -0.515645 0.191049 0.503568 2 6 0 0.895431 0.204669 0.876787 3 6 0 -1.249318 -0.898421 0.820837 4 1 0 -0.829425 -1.710401 1.413820 5 6 0 1.642447 -0.951753 0.949197 6 1 0 2.500457 -1.037953 1.606330 7 6 0 -1.092723 1.366856 -0.240884 8 1 0 -0.900475 2.296452 0.332391 9 1 0 -0.548210 1.477962 -1.201637 10 6 0 -2.601449 1.242138 -0.513698 11 1 0 -2.886529 1.907008 -1.348928 12 1 0 -3.168390 1.595182 0.369637 13 6 0 -2.998811 -0.205765 -0.827859 14 1 0 -4.075003 -0.269060 -1.066218 15 1 0 -2.457746 -0.558188 -1.726827 16 6 0 -2.659642 -1.107401 0.368525 17 1 0 -3.353180 -0.903007 1.210793 18 1 0 -2.816216 -2.170737 0.098580 19 6 0 1.835128 1.350673 0.635941 20 1 0 2.450487 1.607982 1.514512 21 1 0 1.314546 2.273420 0.337502 22 6 0 2.758011 0.819589 -0.529305 23 1 0 2.884335 1.621354 -1.275315 24 1 0 3.756905 0.621026 -0.100387 25 6 0 2.281335 -0.468913 -1.272146 26 1 0 1.472188 -0.185945 -1.969074 27 1 0 3.118441 -0.848838 -1.879490 28 6 0 1.733849 -1.644183 -0.367175 29 1 0 0.772767 -2.007783 -0.766888 30 1 0 2.424352 -2.500389 -0.356635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459663 0.000000 3 C 1.351252 2.412445 0.000000 4 H 2.131321 2.632685 1.089610 0.000000 5 C 2.482326 1.378618 2.895104 2.627085 0.000000 6 H 3.438518 2.156954 3.833703 3.402552 1.084175 7 C 1.506568 2.559809 2.506642 3.503838 3.778014 8 H 2.147119 2.810196 3.250767 4.150833 4.171060 9 H 2.136570 2.832882 3.198305 4.133445 3.915173 10 C 2.547586 3.903583 2.862033 3.946249 4.996385 11 H 3.463719 4.706909 3.906249 4.995009 5.827994 12 H 3.004426 4.324970 3.178753 4.181860 5.474204 13 C 2.845394 4.270760 2.501739 3.463422 5.025504 14 H 3.917263 5.357695 3.455657 4.331493 6.100590 15 H 3.050864 4.313299 2.840185 3.720576 4.911983 16 C 2.510165 3.823402 1.495752 2.192247 4.343889 17 H 3.122295 4.403317 2.139701 2.657526 5.002709 18 H 3.321848 4.474873 2.143738 2.426747 4.699909 19 C 2.624574 1.501453 3.821834 4.132205 2.331613 20 H 3.439135 2.189562 4.522367 4.666866 2.743129 21 H 2.777309 2.178581 4.107017 4.650366 3.299004 22 C 3.489801 2.413383 4.564332 4.800654 2.562831 23 H 4.095127 3.254885 5.275435 5.667809 3.620997 24 H 4.336396 3.052254 5.312216 5.363097 2.836582 25 C 3.378137 2.644306 4.126811 4.293313 2.361287 26 H 3.194928 2.929872 3.962048 4.366390 3.021879 27 H 4.468435 3.694416 5.135323 5.212853 3.192275 28 C 3.030923 2.380890 3.296486 3.121971 1.490184 29 H 2.847618 2.758924 2.800069 2.722305 2.194650 30 H 4.077668 3.343093 4.177152 3.787566 2.171370 6 7 8 9 10 6 H 0.000000 7 C 4.701728 0.000000 8 H 4.930266 1.108942 0.000000 9 H 4.848596 1.109903 1.774051 0.000000 10 C 5.976853 1.538258 2.172730 2.178225 0.000000 11 H 6.813660 2.176527 2.631142 2.381914 1.104958 12 H 6.371705 2.175606 2.374153 3.057448 1.107403 13 C 6.071224 2.539852 3.465585 2.996680 1.533954 14 H 7.139354 3.500199 4.314578 3.938108 2.181824 15 H 5.993654 2.788747 3.848953 2.840434 2.175662 16 C 5.306939 2.991415 3.831735 3.688856 2.510386 17 H 5.868536 3.517003 4.126001 4.399624 2.853176 18 H 5.641234 3.949712 4.866262 4.488588 3.474007 19 C 2.662677 3.056369 2.910355 3.012174 4.584394 20 H 2.648000 3.961552 3.619441 4.048031 5.456147 21 H 3.739184 2.636538 2.215147 2.543926 4.138007 22 C 2.842135 3.900107 4.038337 3.437525 5.376113 23 H 3.939944 4.117257 4.167165 3.436329 5.551369 24 H 2.691424 4.908654 4.968454 4.525605 6.401974 25 C 2.942354 3.977161 4.510621 3.435348 5.229198 26 H 3.816644 3.460722 4.133832 2.727555 4.555443 27 H 3.545224 5.032716 5.562100 4.395203 6.241371 28 C 2.202254 4.131805 4.791415 3.956249 5.210290 29 H 3.091544 3.891648 4.747062 3.752920 4.691634 30 H 2.449029 5.228651 5.876982 5.037602 6.268162 11 12 13 14 15 11 H 0.000000 12 H 1.769222 0.000000 13 C 2.178975 2.169369 0.000000 14 H 2.495529 2.521710 1.104088 0.000000 15 H 2.530584 3.088232 1.106841 1.770739 0.000000 16 C 3.476749 2.750050 1.536007 2.182785 2.175522 17 H 3.829637 2.642468 2.183535 2.471376 3.090358 18 H 4.327612 3.792049 2.180079 2.560796 2.461894 19 C 5.152015 5.016562 5.285090 6.360073 5.258820 20 H 6.064029 5.734342 6.202518 7.263985 6.268120 21 H 4.541733 4.534066 5.109743 6.122244 5.148752 22 C 5.806470 6.044159 5.855038 6.939993 5.525979 23 H 5.778399 6.272323 6.176568 7.214553 5.787236 24 H 6.880975 7.009251 6.844888 7.941275 6.531289 25 C 5.688384 6.054373 5.305335 6.362812 4.761680 26 H 4.874777 5.493354 4.614390 5.620799 3.954950 27 H 6.628413 7.110277 6.240212 7.262451 5.585843 28 C 5.909542 5.921851 4.967831 6.010190 4.538447 29 H 5.390252 5.459465 4.180405 5.158840 3.668654 30 H 6.972464 6.969930 5.907457 6.908253 5.429959 16 17 18 19 20 16 C 0.000000 17 H 1.110040 0.000000 18 H 1.108182 1.769883 0.000000 19 C 5.129970 5.685777 5.858676 0.000000 20 H 5.899154 6.330866 6.634888 1.103070 0.000000 21 H 5.217766 5.713142 6.072134 1.100697 1.765934 22 C 5.819824 6.583458 6.356751 1.578467 2.212086 23 H 6.394059 7.173543 6.983110 2.197044 2.823391 24 H 6.661788 7.388855 7.144190 2.183527 2.299720 25 C 5.245257 6.172615 5.546181 2.674096 3.479593 26 H 4.835853 5.823221 5.158004 3.046149 4.038641 27 H 6.205374 7.171796 6.393773 3.579404 4.242803 28 C 4.486886 5.377470 4.604050 3.160009 3.825035 29 H 3.725760 4.706930 3.695455 3.791539 4.592744 30 H 5.321022 6.195832 5.270621 4.020332 4.514486 21 22 23 24 25 21 H 0.000000 22 C 2.224537 0.000000 23 H 2.343204 1.102414 0.000000 24 H 2.981152 1.105073 1.772706 0.000000 25 C 3.323557 1.561816 2.175508 2.176762 0.000000 26 H 3.375443 2.176551 2.396203 3.059922 1.104761 27 H 4.232917 2.176364 2.553758 2.394440 1.101797 28 C 4.002499 2.673082 3.579395 3.048788 1.581131 29 H 4.454425 3.462899 4.229404 4.032362 2.213410 30 H 4.950025 3.341167 4.247861 3.403614 2.232825 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 2.292059 2.843101 1.102567 0.000000 30 H 2.977117 2.351269 1.099998 1.771638 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): 1.7521247 0.6328223 0.5675484 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 413.9326883159 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.684437732570E-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=9.87D-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 0.000079428 -0.000670256 -0.000394883 2 6 -0.000000630 -0.000512785 -0.000002638 3 6 -0.000258547 -0.000459884 -0.000504676 4 1 -0.000037154 -0.000061497 -0.000071754 5 6 0.000586617 -0.000062844 0.000289329 6 1 0.000036929 0.000044219 0.000037352 7 6 0.000486767 -0.000536002 -0.000544829 8 1 0.000109209 -0.000047842 -0.000086967 9 1 0.000012300 -0.000105432 -0.000058308 10 6 0.000330858 0.000411246 0.000056973 11 1 0.000038728 0.000040767 0.000008000 12 1 0.000081496 0.000071327 0.000012070 13 6 -0.000751450 0.000659118 0.000367961 14 1 -0.000065075 0.000112940 0.000088950 15 1 -0.000134044 0.000029653 0.000014438 16 6 -0.000604667 0.000440509 0.000178540 17 1 0.000010424 0.000074897 0.000039666 18 1 -0.000122080 0.000058516 0.000028320 19 6 -0.000481836 -0.000061620 0.000201978 20 1 -0.000023403 -0.000024138 0.000008070 21 1 -0.000064721 -0.000009762 0.000068930 22 6 -0.000726442 0.000650229 -0.000321552 23 1 -0.000175732 0.000034161 -0.000026838 24 1 -0.000046927 0.000150925 -0.000088331 25 6 0.000138137 0.000059275 0.000126094 26 1 -0.000010327 -0.000067607 0.000028408 27 1 0.000020566 0.000053207 0.000005155 28 6 0.001256073 -0.000225885 0.000436144 29 1 0.000151456 -0.000097996 0.000050445 30 1 0.000164048 0.000052562 0.000053955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256073 RMS 0.000300842 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 = 0.009846189 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.06791 # 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 -0.515006 0.185714 0.500359 2 6 0 0.895332 0.200654 0.876771 3 6 0 -1.251259 -0.902012 0.816850 4 1 0 -0.832644 -1.716386 1.407372 5 6 0 1.647077 -0.952300 0.951556 6 1 0 2.504354 -1.033865 1.610293 7 6 0 -1.088773 1.362488 -0.245402 8 1 0 -0.889700 2.292888 0.324301 9 1 0 -0.546588 1.467672 -1.208198 10 6 0 -2.598865 1.245481 -0.513132 11 1 0 -2.883144 1.911145 -1.348040 12 1 0 -3.161049 1.602311 0.371724 13 6 0 -3.004865 -0.200503 -0.824823 14 1 0 -4.082559 -0.258431 -1.057826 15 1 0 -2.470078 -0.555794 -1.726418 16 6 0 -2.664428 -1.103916 0.369851 17 1 0 -3.353040 -0.895905 1.215356 18 1 0 -2.827838 -2.166358 0.100608 19 6 0 1.831261 1.350180 0.637617 20 1 0 2.448357 1.605674 1.515524 21 1 0 1.308212 2.273040 0.343936 22 6 0 2.752134 0.824719 -0.531796 23 1 0 2.867973 1.626564 -1.279454 24 1 0 3.754754 0.634834 -0.107756 25 6 0 2.282504 -0.468464 -1.271113 26 1 0 1.470387 -0.192036 -1.967258 27 1 0 3.121055 -0.844002 -1.879209 28 6 0 1.743861 -1.645924 -0.363677 29 1 0 0.785608 -2.017637 -0.762706 30 1 0 2.440958 -2.496802 -0.351414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459783 0.000000 3 C 1.351067 2.413984 0.000000 4 H 2.131092 2.634860 1.089569 0.000000 5 C 2.484605 1.378411 2.901901 2.634505 0.000000 6 H 3.440329 2.156628 3.840777 3.412121 1.084209 7 C 1.506707 2.558477 2.506540 3.503817 3.778337 8 H 2.147458 2.805175 3.252802 4.153382 4.166525 9 H 2.136253 2.834001 3.195744 4.130528 3.915733 10 C 2.548085 3.902936 2.862975 3.947218 5.000358 11 H 3.464356 4.706638 3.906872 4.995581 5.831840 12 H 3.004136 4.321336 3.180734 4.184231 5.475429 13 C 2.846869 4.274095 2.502466 3.463977 5.035999 14 H 3.918244 5.360301 3.456135 4.331834 6.111285 15 H 3.054615 4.321434 2.841407 3.721398 4.927447 16 C 2.510018 3.825019 1.495868 2.192488 4.353211 17 H 3.120185 4.400653 2.139236 2.657528 5.007389 18 H 3.322836 4.479640 2.144103 2.427119 4.714119 19 C 2.622935 1.501521 3.821835 4.134337 2.331071 20 H 3.439240 2.189514 4.523693 4.670413 2.739222 21 H 2.775883 2.179258 4.105545 4.650773 3.299523 22 C 3.485380 2.412722 4.563726 4.802939 2.565010 23 H 4.085135 3.251743 5.268421 5.664708 3.621951 24 H 4.336170 3.055176 5.317608 5.372902 2.843139 25 C 3.375223 2.642986 4.127352 4.293687 2.361805 26 H 3.189610 2.928036 3.957610 4.360703 3.021373 27 H 4.465826 3.693315 5.137044 5.214826 3.193363 28 C 3.033799 2.380874 3.304207 3.127292 1.490073 29 H 2.853364 2.760569 2.808636 2.723735 2.194486 30 H 4.081560 3.342704 4.188157 3.797216 2.171051 6 7 8 9 10 6 H 0.000000 7 C 4.700710 0.000000 8 H 4.923481 1.108980 0.000000 9 H 4.848693 1.109956 1.774052 0.000000 10 C 5.978896 1.538099 2.172465 2.178148 0.000000 11 H 6.815420 2.176373 2.629880 2.382376 1.104986 12 H 6.370265 2.175474 2.374484 3.057726 1.107406 13 C 6.080771 2.539701 3.465748 2.995481 1.533903 14 H 7.148957 3.500024 4.314378 3.937656 2.181694 15 H 6.008924 2.789484 3.849420 2.839504 2.175601 16 C 5.316005 2.990715 3.832755 3.686265 2.510702 17 H 5.872314 3.515830 4.126794 4.397304 2.853417 18 H 5.656321 3.949282 4.867371 4.485894 3.474155 19 C 2.661357 3.050651 2.896635 3.012474 4.578341 20 H 2.641833 3.958698 3.610250 4.050605 5.451572 21 H 3.737651 2.630962 2.198089 2.549122 4.129855 22 C 2.846801 3.888930 4.018877 3.428188 5.367549 23 H 3.944710 4.098150 4.139580 3.418999 5.533425 24 H 2.701805 4.899815 4.950432 4.517315 6.395757 25 C 2.944723 3.971143 4.498143 3.428753 5.228758 26 H 3.817936 3.454075 4.122633 2.720109 4.554092 27 H 3.548660 5.025990 5.548125 4.386992 6.240961 28 C 2.202163 4.133805 4.787817 3.956494 5.219370 29 H 3.090796 3.899506 4.750670 3.757737 4.707960 30 H 2.447957 5.231095 5.872904 5.037515 6.279384 11 12 13 14 15 11 H 0.000000 12 H 1.769236 0.000000 13 C 2.178906 2.169391 0.000000 14 H 2.495973 2.520943 1.104116 0.000000 15 H 2.529739 3.088212 1.106843 1.770744 0.000000 16 C 3.477007 2.751418 1.536000 2.182705 2.175443 17 H 3.830318 2.643796 2.183378 2.471018 3.090199 18 H 4.327548 3.793073 2.179988 2.560563 2.461693 19 C 5.146176 5.005740 5.285022 6.358885 5.265255 20 H 6.059556 5.724835 6.202993 7.262912 6.274802 21 H 4.534448 4.519397 5.107548 6.118309 5.154042 22 C 5.796803 6.032141 5.854911 6.939953 5.532128 23 H 5.758562 6.251087 6.167259 7.205014 5.784225 24 H 6.872333 6.999589 6.848680 7.945064 6.541116 25 C 5.687915 6.051388 5.312932 6.372098 4.775141 26 H 4.874426 5.490056 4.618778 5.627316 3.964542 27 H 6.627471 7.107459 6.249217 7.273900 5.600641 28 C 5.918689 5.928742 4.985207 6.029440 4.561001 29 H 5.407188 5.474217 4.203988 5.184684 3.696649 30 H 6.983503 6.979122 5.929089 6.932936 5.456778 16 17 18 19 20 16 C 0.000000 17 H 1.110105 0.000000 18 H 1.108142 1.769902 0.000000 19 C 5.128889 5.679406 5.861879 0.000000 20 H 5.898730 6.324888 6.638408 1.103089 0.000000 21 H 5.214056 5.703408 6.072428 1.100682 1.765765 22 C 5.819944 6.579228 6.362591 1.578494 2.212168 23 H 6.386172 7.161559 6.980909 2.196889 2.826378 24 H 6.667628 7.390164 7.156858 2.183375 2.298748 25 C 5.250591 6.174512 5.556983 2.674760 3.477773 26 H 4.836352 5.821504 5.162243 3.048612 4.039549 27 H 6.212700 7.175858 6.407623 3.579443 4.240005 28 C 4.501649 5.388346 4.624591 3.160200 3.821072 29 H 3.744371 4.722226 3.718120 3.794270 4.591671 30 H 5.340911 6.211928 5.298465 4.018604 4.507307 21 22 23 24 25 21 H 0.000000 22 C 2.224736 0.000000 23 H 2.342260 1.102436 0.000000 24 H 2.978811 1.105040 1.772790 0.000000 25 C 3.327683 1.561879 2.175313 2.176738 0.000000 26 H 3.382975 2.176515 2.394499 3.059378 1.104792 27 H 4.236121 2.176294 2.554888 2.393026 1.101806 28 C 4.006093 2.673753 3.579308 3.051400 1.581135 29 H 4.461803 3.464034 4.228885 4.034897 2.213394 30 H 4.951567 3.340939 4.248028 3.404786 2.232735 26 27 28 29 30 26 H 0.000000 27 H 1.776940 0.000000 28 C 2.181754 2.199223 0.000000 29 H 2.291874 2.842237 1.102563 0.000000 30 H 2.977399 2.351263 1.100041 1.771707 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): 1.7525797 0.6323985 0.5669873 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 413.8908884413 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000041 0.000306 0.000092 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) = 0.682803908728E-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=9.86D-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= 64 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 0.000074135 -0.000610473 -0.000376563 2 6 -0.000003227 -0.000468537 -0.000006334 3 6 -0.000238003 -0.000412027 -0.000463060 4 1 -0.000034751 -0.000054307 -0.000063530 5 6 0.000525900 -0.000057372 0.000265710 6 1 0.000031478 0.000039844 0.000034958 7 6 0.000449534 -0.000506662 -0.000545807 8 1 0.000103940 -0.000046103 -0.000089986 9 1 0.000006336 -0.000103084 -0.000057288 10 6 0.000301114 0.000379222 0.000081193 11 1 0.000032179 0.000039217 0.000012407 12 1 0.000079533 0.000063029 0.000015323 13 6 -0.000707048 0.000620298 0.000356146 14 1 -0.000059374 0.000105801 0.000086567 15 1 -0.000128142 0.000030983 0.000014466 16 6 -0.000540681 0.000391781 0.000151531 17 1 0.000010357 0.000062901 0.000035601 18 1 -0.000107659 0.000053045 0.000022285 19 6 -0.000439890 -0.000060031 0.000191000 20 1 -0.000021506 -0.000022722 0.000007797 21 1 -0.000059023 -0.000009727 0.000063886 22 6 -0.000666485 0.000592954 -0.000285423 23 1 -0.000161742 0.000028287 -0.000021983 24 1 -0.000046139 0.000139273 -0.000081090 25 6 0.000141092 0.000054247 0.000123322 26 1 -0.000006191 -0.000062487 0.000026264 27 1 0.000020146 0.000048837 0.000006644 28 6 0.001153935 -0.000198420 0.000400216 29 1 0.000141105 -0.000088065 0.000045818 30 1 0.000149077 0.000050298 0.000049932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153935 RMS 0.000277648 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 = 0.010683669 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.24331 # 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 -0.514361 0.180454 0.497047 2 6 0 0.895205 0.196693 0.876723 3 6 0 -1.253188 -0.905493 0.812898 4 1 0 -0.835907 -1.722093 1.401217 5 6 0 1.651564 -0.952842 0.953904 6 1 0 2.508006 -1.029886 1.614322 7 6 0 -1.084818 1.358006 -0.250296 8 1 0 -0.878536 2.289368 0.315329 9 1 0 -0.545341 1.456771 -1.215349 10 6 0 -2.596334 1.248822 -0.512311 11 1 0 -2.880172 1.915454 -1.346629 12 1 0 -3.153345 1.609209 0.374376 13 6 0 -3.011032 -0.195148 -0.821639 14 1 0 -4.090234 -0.247660 -1.049014 15 1 0 -2.482785 -0.553105 -1.726033 16 6 0 -2.669058 -1.100575 0.371061 17 1 0 -3.352825 -0.889473 1.219812 18 1 0 -2.838920 -2.162069 0.102216 19 6 0 1.827435 1.349665 0.639331 20 1 0 2.446236 1.603337 1.516587 21 1 0 1.301954 2.272626 0.350371 22 6 0 2.746304 0.829778 -0.534174 23 1 0 2.851707 1.631604 -1.283427 24 1 0 3.752528 0.648588 -0.114978 25 6 0 2.283799 -0.468023 -1.270021 26 1 0 1.468886 -0.198113 -1.965503 27 1 0 3.123840 -0.839222 -1.878740 28 6 0 1.753802 -1.647572 -0.360208 29 1 0 0.798446 -2.027270 -0.758653 30 1 0 2.457368 -2.493139 -0.346189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459896 0.000000 3 C 1.350891 2.415467 0.000000 4 H 2.130868 2.636964 1.089531 0.000000 5 C 2.486828 1.378211 2.908558 2.641846 0.000000 6 H 3.442082 2.156311 3.847640 3.421450 1.084242 7 C 1.506841 2.557208 2.506423 3.503778 3.778611 8 H 2.147827 2.800109 3.255007 4.156054 4.161864 9 H 2.135942 2.835443 3.192981 4.127472 3.916413 10 C 2.548495 3.902210 2.863790 3.948041 5.004174 11 H 3.465029 4.706475 3.907476 4.996140 5.835769 12 H 3.003436 4.317212 3.182236 4.185988 5.476050 13 C 2.848398 4.277459 2.503261 3.464652 5.046430 14 H 3.919241 5.362883 3.456630 4.332231 6.121863 15 H 3.058576 4.329821 2.842931 3.722691 4.943146 16 C 2.509905 3.826561 1.495983 2.192703 4.362259 17 H 3.118334 4.398094 2.138764 2.657262 5.011850 18 H 3.323685 4.484118 2.144435 2.427559 4.727796 19 C 2.621318 1.501583 3.821792 4.136370 2.330542 20 H 3.439360 2.189469 4.524947 4.673785 2.735356 21 H 2.774473 2.179906 4.104037 4.651076 3.300019 22 C 3.480945 2.412051 4.563080 4.805207 2.567209 23 H 4.075088 3.248556 5.261331 5.661545 3.622893 24 H 4.335904 3.058099 5.322904 5.382630 2.849761 25 C 3.372351 2.641694 4.127979 4.294272 2.362332 26 H 3.184452 2.926300 3.953427 4.355386 3.020915 27 H 4.463251 3.692222 5.138840 5.217008 3.194429 28 C 3.036632 2.380861 3.311926 3.132853 1.489964 29 H 2.859072 2.762215 2.817332 2.725671 2.194324 30 H 4.085379 3.342314 4.199086 3.807046 2.170731 6 7 8 9 10 6 H 0.000000 7 C 4.699704 0.000000 8 H 4.916655 1.109018 0.000000 9 H 4.849065 1.110008 1.774038 0.000000 10 C 5.980750 1.537938 2.172224 2.178091 0.000000 11 H 6.817237 2.176233 2.628396 2.383077 1.105010 12 H 6.368139 2.175344 2.375050 3.058128 1.107409 13 C 6.090195 2.539492 3.465986 2.993907 1.533854 14 H 7.158352 3.499805 4.314272 3.936879 2.181569 15 H 6.024391 2.790063 3.849731 2.837973 2.175535 16 C 5.324724 2.990070 3.834160 3.683326 2.511036 17 H 5.875772 3.515144 4.128586 4.395093 2.853916 18 H 5.670796 3.948679 4.868656 4.482464 3.474286 19 C 2.660084 3.045115 2.882758 3.013532 4.572328 20 H 2.635761 3.956060 3.601079 4.053948 5.446984 21 H 3.736137 2.625645 2.180836 2.555308 4.121778 22 C 2.851521 3.877771 3.998940 3.419364 5.359092 23 H 3.949508 4.079025 4.111373 3.402225 5.515641 24 H 2.712304 4.890961 4.931944 4.509507 6.389539 25 C 2.947100 3.965073 4.485187 3.422259 5.228516 26 H 3.819263 3.447440 4.110978 2.712652 4.553175 27 H 3.552054 5.019207 5.533627 4.378877 6.240789 28 C 2.202074 4.135619 4.783832 3.956548 5.228377 29 H 3.090046 3.907071 4.753848 3.762031 4.724193 30 H 2.446891 5.233316 5.868409 5.037211 6.290451 11 12 13 14 15 11 H 0.000000 12 H 1.769256 0.000000 13 C 2.178848 2.169426 0.000000 14 H 2.496374 2.520270 1.104144 0.000000 15 H 2.528961 3.088198 1.106845 1.770746 0.000000 16 C 3.477277 2.752721 1.535994 2.182617 2.175367 17 H 3.831140 2.645367 2.183216 2.470479 3.090002 18 H 4.327475 3.794137 2.179886 2.560483 2.461318 19 C 5.140595 4.994571 5.285039 6.357732 5.271952 20 H 6.055250 5.714893 6.203517 7.261814 6.281726 21 H 4.527423 4.504486 5.105425 6.114394 5.159502 22 C 5.787573 6.019871 5.854915 6.940042 5.538616 23 H 5.739251 6.229724 6.158082 7.195632 5.781493 24 H 6.864008 6.989517 6.852518 7.948874 6.551236 25 C 5.688007 6.048262 5.320784 6.381669 4.789103 26 H 4.874881 5.486936 4.623645 5.634378 3.974804 27 H 6.627181 7.104534 6.258510 7.285688 5.615997 28 C 5.928060 5.935178 5.002609 6.048716 4.583886 29 H 5.424298 5.488569 4.227618 5.210615 3.724978 30 H 6.994705 6.987745 5.950647 6.957530 5.483868 16 17 18 19 20 16 C 0.000000 17 H 1.110171 0.000000 18 H 1.108107 1.769921 0.000000 19 C 5.127776 5.673252 5.864779 0.000000 20 H 5.898271 6.319121 6.641657 1.103107 0.000000 21 H 5.210359 5.694011 6.072474 1.100675 1.765613 22 C 5.819953 6.575079 6.367956 1.578517 2.212252 23 H 6.378164 7.149703 6.978194 2.196730 2.829362 24 H 6.673272 7.391437 7.168972 2.183226 2.297814 25 C 5.255860 6.176441 5.567322 2.675422 3.475933 26 H 4.836998 5.820061 5.166215 3.051120 4.040469 27 H 6.219934 7.179884 6.420951 3.579466 4.237156 28 C 4.516155 5.398965 4.644529 3.160369 3.817098 29 H 3.762792 4.737295 3.740280 3.796955 4.590561 30 H 5.360403 6.227555 5.325537 4.016865 4.500131 21 22 23 24 25 21 H 0.000000 22 C 2.224944 0.000000 23 H 2.341354 1.102459 0.000000 24 H 2.976467 1.105007 1.772871 0.000000 25 C 3.331793 1.561944 2.175117 2.176720 0.000000 26 H 3.390529 2.176479 2.392757 3.058818 1.104821 27 H 4.239316 2.176224 2.556059 2.391586 1.101815 28 C 4.009619 2.674432 3.579207 3.054078 1.581136 29 H 4.469068 3.465150 4.228313 4.037467 2.213374 30 H 4.953049 3.340748 4.248226 3.406075 2.232641 26 27 28 29 30 26 H 0.000000 27 H 1.776914 0.000000 28 C 2.181532 2.199175 0.000000 29 H 2.291680 2.841392 1.102559 0.000000 30 H 2.977654 2.351242 1.100084 1.771774 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): 1.7531156 0.6319727 0.5664226 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 413.8499607389 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.681297331709E-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=9.85D-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=8.50D-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 0.000068797 -0.000552831 -0.000357800 2 6 -0.000005607 -0.000425363 -0.000009737 3 6 -0.000218002 -0.000366279 -0.000422060 4 1 -0.000032308 -0.000047487 -0.000055599 5 6 0.000467879 -0.000052026 0.000242294 6 1 0.000026435 0.000035625 0.000032470 7 6 0.000413058 -0.000477660 -0.000544651 8 1 0.000098475 -0.000044875 -0.000092771 9 1 0.000000409 -0.000100553 -0.000055582 10 6 0.000272902 0.000348128 0.000103435 11 1 0.000026148 0.000037631 0.000016583 12 1 0.000077557 0.000054949 0.000018027 13 6 -0.000662909 0.000581428 0.000343879 14 1 -0.000053626 0.000098698 0.000083998 15 1 -0.000122143 0.000032112 0.000014667 16 6 -0.000480616 0.000344929 0.000126195 17 1 0.000010034 0.000051656 0.000031729 18 1 -0.000094106 0.000047633 0.000016614 19 6 -0.000399847 -0.000057394 0.000179094 20 1 -0.000019835 -0.000021042 0.000007496 21 1 -0.000053690 -0.000009631 0.000058630 22 6 -0.000606229 0.000537606 -0.000249958 23 1 -0.000147661 0.000022863 -0.000017393 24 1 -0.000045036 0.000127729 -0.000073734 25 6 0.000144452 0.000049854 0.000120196 26 1 -0.000002193 -0.000057313 0.000024013 27 1 0.000019874 0.000044576 0.000008106 28 6 0.001052874 -0.000172311 0.000364697 29 1 0.000130545 -0.000078345 0.000041252 30 1 0.000134371 0.000047693 0.000045909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052874 RMS 0.000255154 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 = 0.011671869 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 8.41870 # 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 -0.513711 0.175275 0.493628 2 6 0 0.895048 0.192795 0.876638 3 6 0 -1.255104 -0.908853 0.808994 4 1 0 -0.839209 -1.727498 1.395388 5 6 0 1.655895 -0.953379 0.956233 6 1 0 2.511402 -1.026029 1.618407 7 6 0 -1.080862 1.353396 -0.255595 8 1 0 -0.866957 2.285887 0.305397 9 1 0 -0.544511 1.445208 -1.223132 10 6 0 -2.593859 1.252158 -0.511213 11 1 0 -2.877641 1.919953 -1.344648 12 1 0 -3.145251 1.615852 0.377638 13 6 0 -3.017317 -0.189699 -0.818293 14 1 0 -4.098029 -0.236746 -1.039755 15 1 0 -2.495884 -0.550104 -1.725666 16 6 0 -2.673526 -1.097393 0.372150 17 1 0 -3.352551 -0.883760 1.224155 18 1 0 -2.849431 -2.157889 0.103369 19 6 0 1.823650 1.349136 0.641075 20 1 0 2.444104 1.601004 1.517704 21 1 0 1.295767 2.272174 0.356767 22 6 0 2.740550 0.834755 -0.536418 23 1 0 2.835609 1.636467 -1.287210 24 1 0 3.750237 0.662258 -0.122001 25 6 0 2.285241 -0.467585 -1.268866 26 1 0 1.467732 -0.204152 -1.963830 27 1 0 3.126831 -0.834509 -1.878053 28 6 0 1.763645 -1.649121 -0.356781 29 1 0 0.811238 -2.036637 -0.754752 30 1 0 2.473520 -2.489422 -0.340976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460002 0.000000 3 C 1.350723 2.416890 0.000000 4 H 2.130649 2.638990 1.089498 0.000000 5 C 2.488986 1.378019 2.915060 2.649086 0.000000 6 H 3.443773 2.156005 3.854277 3.430509 1.084273 7 C 1.506972 2.556006 2.506288 3.503719 3.778833 8 H 2.148230 2.794998 3.257396 4.158858 4.157068 9 H 2.135636 2.837235 3.189997 4.124264 3.917223 10 C 2.548803 3.901391 2.864469 3.948705 5.007814 11 H 3.465736 4.706418 3.908061 4.996689 5.839781 12 H 3.002285 4.312552 3.183215 4.187079 5.476013 13 C 2.849980 4.280852 2.504125 3.465453 5.056783 14 H 3.920250 5.365434 3.457141 4.332686 6.132306 15 H 3.062752 4.338468 2.844774 3.724487 4.959080 16 C 2.509829 3.828030 1.496095 2.192890 4.371015 17 H 3.116766 4.395660 2.138287 2.656709 5.016090 18 H 3.324386 4.488294 2.144732 2.428074 4.740905 19 C 2.619723 1.501638 3.821706 4.138295 2.330030 20 H 3.439492 2.189428 4.526123 4.676967 2.731555 21 H 2.773072 2.180518 4.102485 4.651261 3.300491 22 C 3.476511 2.411373 4.562407 4.807462 2.569418 23 H 4.065023 3.245336 5.254204 5.658346 3.623819 24 H 4.335598 3.061010 5.328094 5.392255 2.856421 25 C 3.369538 2.640440 4.128712 4.295092 2.362866 26 H 3.179495 2.924687 3.949556 4.350507 3.020516 27 H 4.460727 3.691143 5.140730 5.219418 3.195459 28 C 3.039403 2.380848 3.319619 3.138644 1.489856 29 H 2.864699 2.763842 2.826122 2.728121 2.194165 30 H 4.089098 3.341922 4.209901 3.817022 2.170412 6 7 8 9 10 6 H 0.000000 7 C 4.698714 0.000000 8 H 4.909796 1.109056 0.000000 9 H 4.849739 1.110058 1.774011 0.000000 10 C 5.982401 1.537774 2.172012 2.178056 0.000000 11 H 6.819113 2.176106 2.626672 2.384040 1.105032 12 H 6.365279 2.175217 2.375876 3.058665 1.107412 13 C 6.099484 2.539218 3.466302 2.991920 1.533808 14 H 7.167523 3.499537 4.314271 3.935745 2.181449 15 H 6.040054 2.790467 3.849865 2.835783 2.175464 16 C 5.333079 2.989483 3.835978 3.680007 2.511388 17 H 5.878913 3.514982 4.131458 4.392993 2.854691 18 H 5.684627 3.947887 4.870129 4.478233 3.474399 19 C 2.658870 3.039775 2.868720 3.015408 4.566351 20 H 2.629823 3.953642 3.591919 4.058112 5.442359 21 H 3.734655 2.620593 2.163378 2.562534 4.113759 22 C 2.856274 3.866658 3.978511 3.411137 5.350774 23 H 3.954315 4.059939 4.082541 3.386133 5.498090 24 H 2.722874 4.882115 4.912976 4.502262 6.383340 25 C 2.949467 3.958957 4.471719 3.415899 5.228497 26 H 3.820623 3.440837 4.098837 2.705207 4.552743 27 H 3.555372 5.012383 5.518576 4.370903 6.240892 28 C 2.201989 4.137218 4.779418 3.956390 5.237281 29 H 3.089300 3.914272 4.756518 3.765724 4.740271 30 H 2.445841 5.235282 5.863460 5.036668 6.301328 11 12 13 14 15 11 H 0.000000 12 H 1.769283 0.000000 13 C 2.178805 2.169477 0.000000 14 H 2.496730 2.519704 1.104173 0.000000 15 H 2.528259 3.088192 1.106847 1.770745 0.000000 16 C 3.477562 2.753952 1.535987 2.182521 2.175297 17 H 3.832113 2.647191 2.183047 2.469747 3.089765 18 H 4.327395 3.795241 2.179775 2.560570 2.460760 19 C 5.135277 4.983023 5.285143 6.356611 5.278916 20 H 6.051096 5.704460 6.204081 7.260677 6.288894 21 H 4.520643 4.489303 5.103360 6.110483 5.165114 22 C 5.778838 6.007351 5.855083 6.940291 5.545483 23 H 5.720567 6.208287 6.149106 7.186481 5.779113 24 H 6.856051 6.979022 6.856417 7.952721 6.561676 25 C 5.688711 6.044992 5.328917 6.391551 4.803606 26 H 4.876216 5.484023 4.629053 5.642046 3.985807 27 H 6.627615 7.101509 6.268129 7.297854 5.631965 28 C 5.937652 5.941101 5.020011 6.067988 4.607089 29 H 5.441545 5.502435 4.251241 5.236577 3.753600 30 H 7.006060 6.995732 5.972089 6.981984 5.511197 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.108078 1.769942 0.000000 19 C 5.126638 5.667351 5.867371 0.000000 20 H 5.897777 6.313590 6.644631 1.103122 0.000000 21 H 5.206679 5.684992 6.072259 1.100677 1.765480 22 C 5.819872 6.571057 6.372844 1.578538 2.212337 23 H 6.370089 7.138054 6.974993 2.196566 2.832327 24 H 6.678719 7.392693 7.180504 2.183077 2.296924 25 C 5.261080 6.178434 5.577187 2.676082 3.474086 26 H 4.837841 5.818956 5.169942 3.053672 4.041407 27 H 6.227092 7.183907 6.433745 3.579469 4.234266 28 C 4.530368 5.409306 4.663802 3.160516 3.813139 29 H 3.780961 4.752088 3.761858 3.799575 4.589416 30 H 5.379440 6.242666 5.351744 4.015132 4.493010 21 22 23 24 25 21 H 0.000000 22 C 2.225163 0.000000 23 H 2.340491 1.102482 0.000000 24 H 2.974134 1.104973 1.772948 0.000000 25 C 3.335869 1.562010 2.174920 2.176708 0.000000 26 H 3.398078 2.176442 2.390979 3.058240 1.104850 27 H 4.242487 2.176153 2.557270 2.390119 1.101824 28 C 4.013055 2.675117 3.579091 3.056819 1.581135 29 H 4.476169 3.466238 4.227680 4.040065 2.213350 30 H 4.954467 3.340607 4.248462 3.407498 2.232544 26 27 28 29 30 26 H 0.000000 27 H 1.776884 0.000000 28 C 2.181309 2.199122 0.000000 29 H 2.291475 2.840579 1.102555 0.000000 30 H 2.977873 2.351204 1.100126 1.771837 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): 1.7537411 0.6315438 0.5658535 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 413.8099356364 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.679913782357E-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=9.84D-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=5.56D-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=8.31D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.29D-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 0.000063424 -0.000497511 -0.000338769 2 6 -0.000007795 -0.000383430 -0.000012958 3 6 -0.000198604 -0.000322839 -0.000381981 4 1 -0.000029840 -0.000041061 -0.000048028 5 6 0.000412745 -0.000046793 0.000219182 6 1 0.000021806 0.000031586 0.000029917 7 6 0.000377269 -0.000448926 -0.000541086 8 1 0.000092744 -0.000044223 -0.000095263 9 1 -0.000005481 -0.000097777 -0.000053092 10 6 0.000246297 0.000318056 0.000123376 11 1 0.000020692 0.000035962 0.000020489 12 1 0.000075564 0.000047126 0.000020085 13 6 -0.000619291 0.000542614 0.000331244 14 1 -0.000047854 0.000091653 0.000081268 15 1 -0.000116095 0.000033026 0.000015056 16 6 -0.000424613 0.000300280 0.000102736 17 1 0.000009505 0.000041223 0.000028056 18 1 -0.000081467 0.000042352 0.000011359 19 6 -0.000361809 -0.000053847 0.000166393 20 1 -0.000018383 -0.000019140 0.000007183 21 1 -0.000048719 -0.000009461 0.000053208 22 6 -0.000545934 0.000484292 -0.000215320 23 1 -0.000133549 0.000017949 -0.000013133 24 1 -0.000043592 0.000116296 -0.000066297 25 6 0.000148111 0.000046089 0.000116710 26 1 0.000001632 -0.000052069 0.000021695 27 1 0.000019723 0.000040444 0.000009506 28 6 0.000953616 -0.000147711 0.000329780 29 1 0.000119844 -0.000068923 0.000036765 30 1 0.000120053 0.000044763 0.000041919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953616 RMS 0.000233460 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 = 0.012859746 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 8.59409 # 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 -0.513059 0.170186 0.490097 2 6 0 0.894858 0.188972 0.876511 3 6 0 -1.257005 -0.912083 0.805149 4 1 0 -0.842544 -1.732577 1.389920 5 6 0 1.660055 -0.953908 0.958534 6 1 0 2.514532 -1.022306 1.622535 7 6 0 -1.076912 1.348648 -0.261329 8 1 0 -0.854947 2.282437 0.294428 9 1 0 -0.544145 1.432933 -1.231582 10 6 0 -2.591445 1.255487 -0.509815 11 1 0 -2.875581 1.924658 -1.342050 12 1 0 -3.136741 1.622211 0.381551 13 6 0 -3.023728 -0.184156 -0.814773 14 1 0 -4.105950 -0.225692 -1.030020 15 1 0 -2.509393 -0.546776 -1.725312 16 6 0 -2.677829 -1.094388 0.373112 17 1 0 -3.352232 -0.878818 1.228378 18 1 0 -2.859338 -2.153841 0.104035 19 6 0 1.819909 1.348602 0.642840 20 1 0 2.441936 1.598708 1.518874 21 1 0 1.289647 2.271680 0.363077 22 6 0 2.734908 0.839641 -0.538505 23 1 0 2.819770 1.641145 -1.290774 24 1 0 3.747900 0.675798 -0.128759 25 6 0 2.286855 -0.467147 -1.267642 26 1 0 1.466978 -0.210124 -1.962260 27 1 0 3.130066 -0.829876 -1.877119 28 6 0 1.773356 -1.650562 -0.353409 29 1 0 0.823935 -2.045684 -0.751029 30 1 0 2.489349 -2.485676 -0.335791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460102 0.000000 3 C 1.350563 2.418249 0.000000 4 H 2.130433 2.640928 1.089470 0.000000 5 C 2.491072 1.377835 2.921389 2.656204 0.000000 6 H 3.445396 2.155711 3.860668 3.439266 1.084301 7 C 1.507098 2.554878 2.506135 3.503640 3.778996 8 H 2.148669 2.789844 3.259976 4.161801 4.152132 9 H 2.135340 2.839405 3.186776 4.120894 3.918177 10 C 2.548999 3.900469 2.864999 3.949199 5.011260 11 H 3.466475 4.706466 3.908625 4.997226 5.843870 12 H 3.000644 4.307313 3.183628 4.187451 5.475266 13 C 2.851614 4.284271 2.505062 3.466387 5.067046 14 H 3.921268 5.367950 3.457668 4.333201 6.142594 15 H 3.067152 4.347382 2.846956 3.726819 4.975246 16 C 2.509793 3.829427 1.496206 2.193047 4.379462 17 H 3.115505 4.393377 2.137805 2.655849 5.020107 18 H 3.324932 4.492157 2.144993 2.428667 4.753411 19 C 2.618155 1.501687 3.821576 4.140102 2.329542 20 H 3.439630 2.189392 4.527211 4.679946 2.727850 21 H 2.771671 2.181088 4.100879 4.651313 3.300937 22 C 3.472100 2.410690 4.561722 4.809708 2.571624 23 H 4.054993 3.242100 5.247090 5.655144 3.624724 24 H 4.335251 3.063889 5.333163 5.401743 2.863083 25 C 3.366803 2.639231 4.129573 4.296171 2.363403 26 H 3.174782 2.923221 3.946059 4.346132 3.020187 27 H 4.458273 3.690080 5.142734 5.222073 3.196443 28 C 3.042091 2.380829 3.327265 3.144654 1.489751 29 H 2.870196 2.765430 2.834969 2.731090 2.194009 30 H 4.092694 3.341529 4.220557 3.827107 2.170097 6 7 8 9 10 6 H 0.000000 7 C 4.697748 0.000000 8 H 4.902916 1.109096 0.000000 9 H 4.850740 1.110107 1.773968 0.000000 10 C 5.983833 1.537607 2.171833 2.178044 0.000000 11 H 6.821047 2.175996 2.624695 2.385287 1.105051 12 H 6.361634 2.175092 2.376988 3.059343 1.107415 13 C 6.108624 2.538874 3.466701 2.989488 1.533766 14 H 7.176449 3.499215 4.314382 3.934225 2.181336 15 H 6.055909 2.790677 3.849803 2.832881 2.175388 16 C 5.341054 2.988959 3.838234 3.676276 2.511759 17 H 5.881741 3.515383 4.135484 4.391008 2.855761 18 H 5.697780 3.946893 4.871796 4.473135 3.474492 19 C 2.657726 3.034649 2.854522 3.018165 4.560409 20 H 2.624067 3.951448 3.582764 4.063148 5.437675 21 H 3.733218 2.615812 2.145720 2.570842 4.105785 22 C 2.861032 3.855630 3.957587 3.403606 5.342639 23 H 3.959104 4.040970 4.053106 3.370872 5.480865 24 H 2.733456 4.873306 4.893524 4.495678 6.377190 25 C 2.951806 3.952811 4.457712 3.409716 5.228727 26 H 3.822011 3.434285 4.086176 2.697803 4.552847 27 H 3.558580 5.005538 5.502949 4.363124 6.241310 28 C 2.201909 4.138571 4.774531 3.956000 5.246053 29 H 3.088564 3.921035 4.758598 3.768733 4.756126 30 H 2.444816 5.236965 5.858019 5.035873 6.311977 11 12 13 14 15 11 H 0.000000 12 H 1.769316 0.000000 13 C 2.178776 2.169545 0.000000 14 H 2.497034 2.519255 1.104202 0.000000 15 H 2.527641 3.088194 1.106849 1.770740 0.000000 16 C 3.477863 2.755101 1.535982 2.182417 2.175232 17 H 3.833246 2.649283 2.182873 2.468811 3.089484 18 H 4.327306 3.796384 2.179654 2.560836 2.460006 19 C 5.130230 4.971068 5.285338 6.355523 5.286157 20 H 6.047076 5.693478 6.204675 7.259485 6.296309 21 H 4.514090 4.473819 5.101339 6.106559 5.170857 22 C 5.770661 5.994596 5.855456 6.940739 5.552779 23 H 5.702634 6.186845 6.140420 7.177651 5.777178 24 H 6.848520 6.968099 6.860400 7.956628 6.572472 25 C 5.690081 6.041577 5.337365 6.401776 4.818693 26 H 4.878501 5.481344 4.635066 5.650385 3.997625 27 H 6.628843 7.098394 6.278114 7.310441 5.648601 28 C 5.947455 5.946449 5.037382 6.087224 4.630594 29 H 5.458877 5.515718 4.274794 5.262507 3.782463 30 H 7.017555 7.003014 5.993366 7.006244 5.538729 16 17 18 19 20 16 C 0.000000 17 H 1.110302 0.000000 18 H 1.108056 1.769964 0.000000 19 C 5.125485 5.661740 5.869648 0.000000 20 H 5.897248 6.308321 6.647323 1.103135 0.000000 21 H 5.203016 5.676392 6.071772 1.100690 1.765370 22 C 5.819728 6.567211 6.377255 1.578556 2.212425 23 H 6.362016 7.126707 6.971347 2.196398 2.835257 24 H 6.683968 7.393953 7.191429 2.182929 2.296083 25 C 5.266270 6.180526 5.586568 2.676738 3.472244 26 H 4.838937 5.818257 5.173454 3.056261 4.042365 27 H 6.234192 7.187955 6.445992 3.579451 4.231349 28 C 4.544250 5.419344 4.682349 3.160643 3.809225 29 H 3.798817 4.766550 3.782768 3.802106 4.588244 30 H 5.397958 6.257211 5.376989 4.013421 4.486003 21 22 23 24 25 21 H 0.000000 22 C 2.225391 0.000000 23 H 2.339674 1.102505 0.000000 24 H 2.971826 1.104939 1.773020 0.000000 25 C 3.339887 1.562078 2.174725 2.176702 0.000000 26 H 3.405582 2.176403 2.389170 3.057645 1.104878 27 H 4.245619 2.176081 2.558521 2.388627 1.101835 28 C 4.016380 2.675810 3.578962 3.059616 1.581131 29 H 4.483052 3.467288 4.226983 4.042680 2.213324 30 H 4.955818 3.340528 4.248743 3.409066 2.232444 26 27 28 29 30 26 H 0.000000 27 H 1.776852 0.000000 28 C 2.181085 2.199064 0.000000 29 H 2.291258 2.839808 1.102553 0.000000 30 H 2.978050 2.351145 1.100169 1.771897 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): 1.7544660 0.6311104 0.5652791 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 413.7708132910 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.678648525977E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000058007 -0.000444696 -0.000319639 2 6 -0.000009784 -0.000342981 -0.000016118 3 6 -0.000179879 -0.000281892 -0.000343163 4 1 -0.000027360 -0.000035057 -0.000040883 5 6 0.000360682 -0.000041692 0.000196483 6 1 0.000017590 0.000027760 0.000027316 7 6 0.000342105 -0.000420376 -0.000534817 8 1 0.000086679 -0.000044201 -0.000097387 9 1 -0.000011317 -0.000094689 -0.000049735 10 6 0.000221352 0.000289104 0.000140664 11 1 0.000015867 0.000034164 0.000024084 12 1 0.000073551 0.000039605 0.000021400 13 6 -0.000576456 0.000503973 0.000318322 14 1 -0.000042080 0.000084686 0.000078402 15 1 -0.000110048 0.000033711 0.000015649 16 6 -0.000372806 0.000258174 0.000081358 17 1 0.000008831 0.000031661 0.000024586 18 1 -0.000069788 0.000037277 0.000006579 19 6 -0.000325808 -0.000049543 0.000153014 20 1 -0.000017145 -0.000017056 0.000006886 21 1 -0.000044103 -0.000009202 0.000047652 22 6 -0.000485909 0.000433147 -0.000181654 23 1 -0.000119470 0.000013567 -0.000009224 24 1 -0.000041743 0.000105063 -0.000058787 25 6 0.000151914 0.000042942 0.000112849 26 1 0.000005202 -0.000046857 0.000019323 27 1 0.000019662 0.000036484 0.000010812 28 6 0.000856907 -0.000124732 0.000295656 29 1 0.000109091 -0.000059889 0.000032380 30 1 0.000106255 0.000041544 0.000037992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856907 RMS 0.000212658 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 = 0.014321475 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 = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 8.76948 # 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 -0.512406 0.165194 0.486449 2 6 0 0.894632 0.185239 0.876333 3 6 0 -1.258888 -0.915174 0.801375 4 1 0 -0.845903 -1.737304 1.384849 5 6 0 1.664028 -0.954426 0.960795 6 1 0 2.517382 -1.018729 1.626689 7 6 0 -1.072979 1.343750 -0.267521 8 1 0 -0.842498 2.279008 0.282349 9 1 0 -0.544293 1.419903 -1.240729 10 6 0 -2.589099 1.258802 -0.508098 11 1 0 -2.874017 1.929580 -1.338791 12 1 0 -3.127793 1.628261 0.386152 13 6 0 -3.030271 -0.178523 -0.811062 14 1 0 -4.114001 -0.214503 -1.019777 15 1 0 -2.523332 -0.543109 -1.724960 16 6 0 -2.681962 -1.091578 0.373944 17 1 0 -3.351885 -0.874700 1.232477 18 1 0 -2.868611 -2.149947 0.104182 19 6 0 1.816212 1.348072 0.644613 20 1 0 2.439705 1.596489 1.520099 21 1 0 1.283591 2.271142 0.369243 22 6 0 2.729421 0.844423 -0.540406 23 1 0 2.804300 1.645626 -1.294087 24 1 0 3.745539 0.689157 -0.135175 25 6 0 2.288670 -0.466704 -1.266346 26 1 0 1.466679 -0.215994 -1.960815 27 1 0 3.133585 -0.825336 -1.875907 28 6 0 1.782899 -1.651889 -0.350107 29 1 0 0.836481 -2.054356 -0.747514 30 1 0 2.504782 -2.481929 -0.330655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460194 0.000000 3 C 1.350411 2.419540 0.000000 4 H 2.130221 2.642768 1.089447 0.000000 5 C 2.493074 1.377657 2.927523 2.663170 0.000000 6 H 3.446946 2.155433 3.866792 3.447685 1.084326 7 C 1.507218 2.553829 2.505961 3.503539 3.779098 8 H 2.149145 2.784656 3.262755 4.164887 4.147054 9 H 2.135054 2.841981 3.183304 4.117352 3.919290 10 C 2.549069 3.899431 2.865371 3.949510 5.014490 11 H 3.467241 4.706614 3.909166 4.997749 5.848028 12 H 2.998478 4.301453 3.183439 4.187057 5.473759 13 C 2.853299 4.287713 2.506073 3.467460 5.077198 14 H 3.922291 5.370421 3.458208 4.333775 6.152704 15 H 3.071782 4.356569 2.849495 3.729716 4.991638 16 C 2.509802 3.830754 1.496314 2.193171 4.387577 17 H 3.114575 4.391266 2.137317 2.654665 5.023898 18 H 3.325313 4.495698 2.145215 2.429347 4.765278 19 C 2.616616 1.501727 3.821400 4.141782 2.329083 20 H 3.439767 2.189364 4.528201 4.682702 2.724272 21 H 2.770263 2.181610 4.099213 4.651219 3.301356 22 C 3.467741 2.410005 4.561049 4.811950 2.573815 23 H 4.045062 3.238871 5.240053 5.651982 3.625601 24 H 4.334864 3.066717 5.338098 5.411056 2.869704 25 C 3.364167 2.638076 4.130589 4.297536 2.363940 26 H 3.170361 2.921924 3.943002 4.342337 3.019940 27 H 4.455910 3.689038 5.144874 5.224992 3.197365 28 C 3.044675 2.380801 3.334835 3.150868 1.489648 29 H 2.875512 2.766956 2.843829 2.734577 2.193855 30 H 4.096138 3.341136 4.231008 3.837253 2.169788 6 7 8 9 10 6 H 0.000000 7 C 4.696810 0.000000 8 H 4.896030 1.109138 0.000000 9 H 4.852099 1.110154 1.773909 0.000000 10 C 5.985032 1.537437 2.171691 2.178057 0.000000 11 H 6.823033 2.175903 2.622454 2.386839 1.105067 12 H 6.357161 2.174971 2.378408 3.060168 1.107418 13 C 6.117600 2.538453 3.467183 2.986581 1.533728 14 H 7.185110 3.498836 4.314610 3.932291 2.181231 15 H 6.071949 2.790679 3.849524 2.829221 2.175307 16 C 5.348631 2.988499 3.840946 3.672102 2.512152 17 H 5.884254 3.516381 4.140730 4.389137 2.857145 18 H 5.710219 3.945678 4.873655 4.467109 3.474562 19 C 2.656663 3.029758 2.840179 3.021864 4.554500 20 H 2.618541 3.949482 3.573614 4.069103 5.432907 21 H 3.731844 2.611310 2.127878 2.580267 4.097838 22 C 2.865762 3.844741 3.936186 3.396886 5.334735 23 H 3.963841 4.022220 4.023115 3.356616 5.464079 24 H 2.743976 4.864578 4.873606 4.489866 6.371122 25 C 2.954097 3.946654 4.443153 3.403766 5.229239 26 H 3.823420 3.427814 4.072975 2.690482 4.553542 27 H 3.561641 4.998702 5.486735 4.355610 6.242086 28 C 2.201836 4.139651 4.769136 3.955368 5.254659 29 H 3.087846 3.927283 4.760003 3.770978 4.771680 30 H 2.443831 5.238338 5.852058 5.034818 6.322355 11 12 13 14 15 11 H 0.000000 12 H 1.769357 0.000000 13 C 2.178764 2.169631 0.000000 14 H 2.497283 2.518932 1.104232 0.000000 15 H 2.527112 3.088205 1.106851 1.770731 0.000000 16 C 3.478181 2.756164 1.535977 2.182305 2.175173 17 H 3.834549 2.651660 2.182693 2.467657 3.089157 18 H 4.327209 3.797570 2.179522 2.561293 2.459046 19 C 5.125455 4.958679 5.285629 6.354468 5.293684 20 H 6.043165 5.681891 6.205289 7.258218 6.303969 21 H 4.507743 4.458014 5.099350 6.102606 5.176712 22 C 5.763115 5.981628 5.856084 6.941436 5.560560 23 H 5.685588 6.165487 6.132132 7.169254 5.775801 24 H 6.841480 6.956751 6.864494 7.960620 6.583664 25 C 5.692167 6.038022 5.346164 6.412378 4.834411 26 H 4.881808 5.478934 4.641756 5.659465 4.010340 27 H 6.630938 7.095203 6.288512 7.323495 5.665964 28 C 5.957455 5.951164 5.054689 6.106387 4.654379 29 H 5.476235 5.528322 4.298204 5.288332 3.811511 30 H 7.029170 7.009521 6.014423 7.030249 5.566421 16 17 18 19 20 16 C 0.000000 17 H 1.110366 0.000000 18 H 1.108040 1.769988 0.000000 19 C 5.124326 5.656459 5.871607 0.000000 20 H 5.896681 6.303334 6.649723 1.103145 0.000000 21 H 5.199376 5.668256 6.071001 1.100715 1.765284 22 C 5.819553 6.563595 6.381199 1.578570 2.212514 23 H 6.354029 7.115770 6.967313 2.196227 2.838130 24 H 6.689019 7.395238 7.201720 2.182783 2.295296 25 C 5.271452 6.182754 5.595463 2.677386 3.470425 26 H 4.840348 5.818039 5.176787 3.058878 4.043345 27 H 6.241258 7.192066 6.457686 3.579413 4.228423 28 C 4.557760 5.429052 4.700105 3.160750 3.805394 29 H 3.816288 4.780624 3.802924 3.804524 4.587054 30 H 5.415888 6.271134 5.401171 4.011756 4.479176 21 22 23 24 25 21 H 0.000000 22 C 2.225626 0.000000 23 H 2.338908 1.102528 0.000000 24 H 2.969563 1.104905 1.773088 0.000000 25 C 3.343821 1.562147 2.174531 2.176701 0.000000 26 H 3.412995 2.176365 2.387339 3.057035 1.104903 27 H 4.248689 2.176008 2.559805 2.387117 1.101845 28 C 4.019570 2.676507 3.578821 3.062457 1.581126 29 H 4.489653 3.468289 4.226218 4.045298 2.213296 30 H 4.957101 3.340521 4.249074 3.410788 2.232343 26 27 28 29 30 26 H 0.000000 27 H 1.776818 0.000000 28 C 2.180864 2.199001 0.000000 29 H 2.291031 2.839092 1.102551 0.000000 30 H 2.978177 2.351063 1.100210 1.771953 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): 1.7553014 0.6306702 0.5646979 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 413.7325436144 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000032 0.000267 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) = 0.677496328956E-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 0.000052545 -0.000394586 -0.000300584 2 6 -0.000011608 -0.000304219 -0.000019311 3 6 -0.000161909 -0.000243646 -0.000305948 4 1 -0.000024888 -0.000029500 -0.000034239 5 6 0.000311896 -0.000036732 0.000174309 6 1 0.000013791 0.000024172 0.000024699 7 6 0.000307528 -0.000391921 -0.000525544 8 1 0.000080210 -0.000044845 -0.000099059 9 1 -0.000017069 -0.000091217 -0.000045432 10 6 0.000198109 0.000261373 0.000154945 11 1 0.000011724 0.000032190 0.000027319 12 1 0.000071507 0.000032434 0.000021877 13 6 -0.000534665 0.000465636 0.000305187 14 1 -0.000036323 0.000077822 0.000075423 15 1 -0.000104053 0.000034156 0.000016462 16 6 -0.000325317 0.000218958 0.000062275 17 1 0.000008075 0.000023028 0.000021316 18 1 -0.000059113 0.000032490 0.000002335 19 6 -0.000291941 -0.000044658 0.000139114 20 1 -0.000016105 -0.000014844 0.000006617 21 1 -0.000039836 -0.000008845 0.000042021 22 6 -0.000426525 0.000384299 -0.000149177 23 1 -0.000105517 0.000009782 -0.000005738 24 1 -0.000039471 0.000094049 -0.000051254 25 6 0.000155735 0.000040365 0.000108615 26 1 0.000008484 -0.000041676 0.000016943 27 1 0.000019660 0.000032715 0.000011989 28 6 0.000763582 -0.000103519 0.000262554 29 1 0.000098386 -0.000051333 0.000028117 30 1 0.000093109 0.000038072 0.000034167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763582 RMS 0.000192848 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 = 0.016154997 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.94487 # 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 -0.511758 0.160311 0.482679 2 6 0 0.894367 0.181609 0.876095 3 6 0 -1.260750 -0.918116 0.797685 4 1 0 -0.849278 -1.741657 1.380204 5 6 0 1.667798 -0.954930 0.963004 6 1 0 2.519940 -1.015310 1.630849 7 6 0 -1.069078 1.338694 -0.274194 8 1 0 -0.829617 2.275586 0.269103 9 1 0 -0.545010 1.406091 -1.250590 10 6 0 -2.586827 1.262098 -0.506046 11 1 0 -2.872969 1.934724 -1.334838 12 1 0 -3.118394 1.633979 0.391464 13 6 0 -3.036953 -0.172806 -0.807143 14 1 0 -4.122184 -0.203188 -1.008993 15 1 0 -2.537723 -0.539096 -1.724598 16 6 0 -2.685921 -1.088978 0.374645 17 1 0 -3.351523 -0.871451 1.236452 18 1 0 -2.877221 -2.146227 0.103787 19 6 0 1.812562 1.347556 0.646381 20 1 0 2.437378 1.594391 1.521380 21 1 0 1.277597 2.270555 0.375197 22 6 0 2.724142 0.849084 -0.542088 23 1 0 2.789334 1.649903 -1.297109 24 1 0 3.743181 0.702266 -0.141158 25 6 0 2.290717 -0.466250 -1.264974 26 1 0 1.466898 -0.221721 -1.959518 27 1 0 3.137431 -0.820904 -1.874387 28 6 0 1.792237 -1.653092 -0.346896 29 1 0 0.848817 -2.062593 -0.744242 30 1 0 2.519743 -2.478216 -0.325589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460280 0.000000 3 C 1.350268 2.420759 0.000000 4 H 2.130013 2.644499 1.089431 0.000000 5 C 2.494983 1.377487 2.933441 2.669956 0.000000 6 H 3.448417 2.155170 3.872626 3.455725 1.084348 7 C 1.507332 2.552866 2.505764 3.503414 3.779135 8 H 2.149660 2.779442 3.265732 4.168114 4.141837 9 H 2.134782 2.844987 3.179568 4.113633 3.920579 10 C 2.549004 3.898266 2.865575 3.949628 5.017484 11 H 3.468028 4.706852 3.909679 4.998255 5.852242 12 H 2.995758 4.294938 3.182616 4.185859 5.471448 13 C 2.855033 4.291174 2.507161 3.468675 5.087221 14 H 3.923314 5.372840 3.458759 4.334405 6.162612 15 H 3.076650 4.366035 2.852407 3.733202 5.008246 16 C 2.509857 3.832011 1.496418 2.193262 4.395339 17 H 3.113996 4.389348 2.136826 2.653141 5.027457 18 H 3.325521 4.498906 2.145397 2.430118 4.776467 19 C 2.615113 1.501760 3.821180 4.143323 2.328659 20 H 3.439896 2.189344 4.529081 4.685216 2.720859 21 H 2.768840 2.182077 4.097478 4.650966 3.301747 22 C 3.463467 2.409324 4.560412 4.814195 2.575972 23 H 4.035311 3.235676 5.233169 5.648909 3.626446 24 H 4.334443 3.069467 5.342883 5.420146 2.876229 25 C 3.361657 2.636985 4.131787 4.299209 2.364471 26 H 3.166283 2.920816 3.940456 4.339195 3.019783 27 H 4.453664 3.688023 5.147175 5.228192 3.198214 28 C 3.047133 2.380757 3.342303 3.157265 1.489548 29 H 2.880590 2.768394 2.852655 2.738576 2.193703 30 H 4.099405 3.340742 4.241201 3.847408 2.169489 6 7 8 9 10 6 H 0.000000 7 C 4.695911 0.000000 8 H 4.889160 1.109180 0.000000 9 H 4.853843 1.110198 1.773835 0.000000 10 C 5.985982 1.537265 2.171590 2.178095 0.000000 11 H 6.825062 2.175830 2.619943 2.388712 1.105079 12 H 6.351821 2.174854 2.380154 3.061140 1.107422 13 C 6.126392 2.537951 3.467746 2.983177 1.533695 14 H 7.193478 3.498398 4.314957 3.929928 2.181133 15 H 6.088166 2.790464 3.849014 2.824774 2.175220 16 C 5.355788 2.988104 3.844125 3.667460 2.512567 17 H 5.886453 3.518004 4.147243 4.387379 2.858862 18 H 5.721909 3.944227 4.875699 4.460102 3.474608 19 C 2.655692 3.025127 2.825719 3.026561 4.548628 20 H 2.613301 3.947746 3.564474 4.076016 5.428029 21 H 3.730548 2.607098 2.109889 2.590826 4.089908 22 C 2.870422 3.834059 3.914351 3.391104 5.327126 23 H 3.968485 4.003817 3.992656 3.343569 5.447869 24 H 2.754341 4.855984 4.853260 4.484952 6.365183 25 C 2.956316 3.940520 4.428041 3.398119 5.230066 26 H 3.824842 3.421460 4.059221 2.683305 4.554885 27 H 3.564515 4.991914 5.469942 4.348448 6.243267 28 C 2.201771 4.140434 4.763201 3.954490 5.263066 29 H 3.087152 3.932941 4.760652 3.772388 4.786852 30 H 2.442896 5.239378 5.845554 5.033505 6.332422 11 12 13 14 15 11 H 0.000000 12 H 1.769406 0.000000 13 C 2.178768 2.169737 0.000000 14 H 2.497475 2.518741 1.104262 0.000000 15 H 2.526675 3.088228 1.106853 1.770718 0.000000 16 C 3.478519 2.757138 1.535975 2.182185 2.175122 17 H 3.836035 2.654343 2.182508 2.466276 3.088778 18 H 4.327102 3.798799 2.179380 2.561955 2.457869 19 C 5.120957 4.945842 5.286023 6.353447 5.301508 20 H 6.039337 5.669645 6.205908 7.256854 6.311875 21 H 4.501578 4.441873 5.097380 6.098609 5.182659 22 C 5.756276 5.968485 5.857024 6.942440 5.568896 23 H 5.669587 6.144329 6.124374 7.161427 5.775119 24 H 6.835003 6.944997 6.868734 7.964733 6.595303 25 C 5.695016 6.034338 5.355352 6.423398 4.850814 26 H 4.886197 5.476827 4.649197 5.669363 4.024041 27 H 6.633966 7.091958 6.299370 7.337063 5.684121 28 C 5.967629 5.955192 5.071898 6.125437 4.678419 29 H 5.493545 5.540148 4.321396 5.313976 3.840677 30 H 7.040877 7.015190 6.035204 7.053934 5.594227 16 17 18 19 20 16 C 0.000000 17 H 1.110430 0.000000 18 H 1.108032 1.770013 0.000000 19 C 5.123172 5.651545 5.873244 0.000000 20 H 5.896072 6.298645 6.651823 1.103152 0.000000 21 H 5.195762 5.660629 6.069938 1.100752 1.765227 22 C 5.819387 6.560271 6.384694 1.578579 2.212604 23 H 6.346231 7.105370 6.962970 2.196053 2.840922 24 H 6.693875 7.396568 7.211355 2.182638 2.294568 25 C 5.276654 6.185160 5.603875 2.678023 3.468648 26 H 4.842144 5.818380 5.179992 3.061507 4.044347 27 H 6.248315 7.196277 6.468825 3.579353 4.225512 28 C 4.570858 5.438403 4.717005 3.160839 3.801685 29 H 3.833303 4.794249 3.822239 3.806804 4.585858 30 H 5.433162 6.284380 5.424187 4.010158 4.472606 21 22 23 24 25 21 H 0.000000 22 C 2.225867 0.000000 23 H 2.338196 1.102550 0.000000 24 H 2.967365 1.104871 1.773151 0.000000 25 C 3.347638 1.562218 2.174340 2.176705 0.000000 26 H 3.420259 2.176326 2.385498 3.056412 1.104927 27 H 4.251674 2.175933 2.561115 2.385595 1.101856 28 C 4.022596 2.677206 3.578670 3.065326 1.581121 29 H 4.495906 3.469232 4.225387 4.047901 2.213267 30 H 4.958312 3.340595 4.249458 3.412665 2.232242 26 27 28 29 30 26 H 0.000000 27 H 1.776781 0.000000 28 C 2.180646 2.198934 0.000000 29 H 2.290792 2.838445 1.102550 0.000000 30 H 2.978250 2.350956 1.100249 1.772006 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): 1.7562594 0.6302204 0.5641078 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 413.6950049560 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.676451507816E-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 0.000047054 -0.000347381 -0.000281760 2 6 -0.000013311 -0.000267391 -0.000022610 3 6 -0.000144797 -0.000208303 -0.000270687 4 1 -0.000022447 -0.000024409 -0.000028172 5 6 0.000266580 -0.000031935 0.000152752 6 1 0.000010408 0.000020848 0.000022100 7 6 0.000273516 -0.000363465 -0.000512983 8 1 0.000073288 -0.000046150 -0.000100173 9 1 -0.000022680 -0.000087290 -0.000040148 10 6 0.000176593 0.000234977 0.000165880 11 1 0.000008302 0.000029998 0.000030144 12 1 0.000069400 0.000025653 0.000021437 13 6 -0.000494170 0.000427742 0.000291890 14 1 -0.000030625 0.000071089 0.000072356 15 1 -0.000098132 0.000034353 0.000017513 16 6 -0.000282239 0.000182954 0.000045706 17 1 0.000007302 0.000015385 0.000018230 18 1 -0.000049480 0.000028078 -0.000001309 19 6 -0.000260267 -0.000039387 0.000124860 20 1 -0.000015247 -0.000012561 0.000006386 21 1 -0.000035908 -0.000008385 0.000036377 22 6 -0.000368225 0.000337899 -0.000118123 23 1 -0.000091795 0.000006638 -0.000002729 24 1 -0.000036752 0.000083311 -0.000043748 25 6 0.000159426 0.000038285 0.000104016 26 1 0.000011432 -0.000036570 0.000014593 27 1 0.000019677 0.000029156 0.000013009 28 6 0.000674513 -0.000084190 0.000230710 29 1 0.000087844 -0.000043342 0.000024001 30 1 0.000080741 0.000034395 0.000030482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674513 RMS 0.000174119 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 = 0.018491019 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.12024 # 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 -0.511120 0.155547 0.478780 2 6 0 0.894059 0.178100 0.875780 3 6 0 -1.262589 -0.920898 0.794089 4 1 0 -0.852653 -1.745614 1.376012 5 6 0 1.671345 -0.955417 0.965142 6 1 0 2.522193 -1.012061 1.634993 7 6 0 -1.065234 1.333476 -0.281358 8 1 0 -0.816332 2.272154 0.254653 9 1 0 -0.546348 1.391489 -1.261165 10 6 0 -2.584640 1.265366 -0.503648 11 1 0 -2.872452 1.940086 -1.330168 12 1 0 -3.108540 1.639345 0.397495 13 6 0 -3.043784 -0.167013 -0.802998 14 1 0 -4.130506 -0.191764 -0.997634 15 1 0 -2.552585 -0.534739 -1.724209 16 6 0 -2.689706 -1.086604 0.375221 17 1 0 -3.351158 -0.869109 1.240306 18 1 0 -2.885149 -2.142700 0.102836 19 6 0 1.808963 1.347067 0.648127 20 1 0 2.434915 1.592461 1.522721 21 1 0 1.271669 2.269918 0.380862 22 6 0 2.719135 0.853605 -0.543515 23 1 0 2.775027 1.653965 -1.299799 24 1 0 3.740864 0.715049 -0.146603 25 6 0 2.293032 -0.465778 -1.263523 26 1 0 1.467696 -0.227256 -1.958390 27 1 0 3.141650 -0.816594 -1.872528 28 6 0 1.801332 -1.654166 -0.343796 29 1 0 0.860882 -2.070335 -0.741252 30 1 0 2.534153 -2.474572 -0.320617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460358 0.000000 3 C 1.350133 2.421900 0.000000 4 H 2.129808 2.646112 1.089420 0.000000 5 C 2.496787 1.377324 2.939119 2.676526 0.000000 6 H 3.449800 2.154926 3.878144 3.463344 1.084366 7 C 1.507438 2.551997 2.505541 3.503264 3.779108 8 H 2.150213 2.774221 3.268902 4.171477 4.136490 9 H 2.134526 2.848442 3.175564 4.109737 3.922063 10 C 2.548793 3.896962 2.865605 3.949544 5.020222 11 H 3.468827 4.707165 3.910161 4.998737 5.856490 12 H 2.992466 4.287749 3.181143 4.183834 5.468301 13 C 2.856814 4.294649 2.508324 3.470032 5.097092 14 H 3.924332 5.375196 3.459315 4.335085 6.172288 15 H 3.081759 4.375779 2.855703 3.737293 5.025055 16 C 2.509960 3.833198 1.496520 2.193317 4.402725 17 H 3.113785 4.387641 2.136332 2.651265 5.030776 18 H 3.325551 4.501774 2.145538 2.430986 4.786946 19 C 2.613653 1.501785 3.820916 4.144718 2.328276 20 H 3.440008 2.189335 4.529836 4.687469 2.717649 21 H 2.767397 2.182484 4.095672 4.650544 3.302107 22 C 3.459323 2.408652 4.559843 4.816450 2.578075 23 H 4.025836 3.232547 5.226531 5.645986 3.627250 24 H 4.333995 3.072113 5.347501 5.428961 2.882593 25 C 3.359304 2.635967 4.133199 4.301215 2.364992 26 H 3.162601 2.919913 3.938494 4.336781 3.019724 27 H 4.451565 3.687042 5.149665 5.231687 3.198975 28 C 3.049446 2.380695 3.349638 3.163817 1.489452 29 H 2.885379 2.769720 2.861399 2.743073 2.193553 30 H 4.102468 3.340350 4.251085 3.857510 2.169204 6 7 8 9 10 6 H 0.000000 7 C 4.695059 0.000000 8 H 4.882331 1.109224 0.000000 9 H 4.855999 1.110239 1.773744 0.000000 10 C 5.986668 1.537090 2.171533 2.178158 0.000000 11 H 6.827118 2.175779 2.617165 2.390916 1.105087 12 H 6.345589 2.174740 2.382240 3.062256 1.107425 13 C 6.134982 2.537368 3.468387 2.979267 1.533667 14 H 7.201529 3.497899 4.315422 3.927127 2.181044 15 H 6.104543 2.790029 3.848262 2.819530 2.175126 16 C 5.362506 2.987773 3.847768 3.662333 2.513008 17 H 5.888333 3.520268 4.155043 4.385729 2.860928 18 H 5.732817 3.942524 4.877908 4.452076 3.474628 19 C 2.654824 3.020784 2.811189 3.032303 4.542797 20 H 2.608402 3.946241 3.555360 4.083913 5.423015 21 H 3.729349 2.603186 2.091813 2.602514 4.081985 22 C 2.874960 3.823670 3.892156 3.386402 5.319883 23 H 3.972987 3.985918 3.961861 3.331954 5.432393 24 H 2.764445 4.847596 4.832558 4.481072 6.359428 25 C 2.958435 3.934452 4.412400 3.392863 5.231247 26 H 3.826263 3.415268 4.044922 2.676347 4.556931 27 H 3.567162 4.985227 5.452604 4.341742 6.244900 28 C 2.201714 4.140906 4.756711 3.953376 5.271239 29 H 3.086493 3.937937 4.760471 3.772907 4.801559 30 H 2.442026 5.240072 5.838501 5.031952 6.342135 11 12 13 14 15 11 H 0.000000 12 H 1.769463 0.000000 13 C 2.178790 2.169863 0.000000 14 H 2.497611 2.518682 1.104292 0.000000 15 H 2.526330 3.088261 1.106855 1.770700 0.000000 16 C 3.478878 2.758027 1.535975 2.182057 2.175078 17 H 3.837716 2.657354 2.182317 2.464661 3.088344 18 H 4.326985 3.800078 2.179229 2.562830 2.456467 19 C 5.116734 4.932553 5.286526 6.352466 5.309640 20 H 6.035558 5.656697 6.206518 7.255370 6.320023 21 H 4.495570 4.425396 5.095419 6.094557 5.188675 22 C 5.750227 5.955223 5.858347 6.943817 5.577864 23 H 5.654804 6.123510 6.117298 7.154328 5.775292 24 H 6.829164 6.932871 6.873161 7.969004 6.607444 25 C 5.698670 6.030547 5.364974 6.434875 4.867955 26 H 4.891720 5.475064 4.657469 5.680157 4.038818 27 H 6.637986 7.088689 6.310740 7.351198 5.703136 28 C 5.977945 5.958487 5.088973 6.144333 4.702686 29 H 5.510723 5.551106 4.344290 5.339355 3.869886 30 H 7.052643 7.019970 6.055650 7.077234 5.622093 16 17 18 19 20 16 C 0.000000 17 H 1.110493 0.000000 18 H 1.108030 1.770039 0.000000 19 C 5.122036 5.647031 5.874564 0.000000 20 H 5.895412 6.294261 6.653614 1.103154 0.000000 21 H 5.192182 5.653553 6.068577 1.100804 1.765200 22 C 5.819282 6.557302 6.387770 1.578584 2.212696 23 H 6.338747 7.095645 6.958422 2.195878 2.843603 24 H 6.698543 7.397962 7.220318 2.182494 2.293904 25 C 5.281910 6.187787 5.611823 2.678644 3.466935 26 H 4.844400 5.819363 5.183130 3.064129 4.045370 27 H 6.255397 7.200628 6.479423 3.579271 4.222646 28 C 4.583507 5.447371 4.732996 3.160912 3.798144 29 H 3.849793 4.807368 3.840633 3.808919 4.584673 30 H 5.449711 6.296894 5.445942 4.008651 4.466374 21 22 23 24 25 21 H 0.000000 22 C 2.226112 0.000000 23 H 2.337543 1.102572 0.000000 24 H 2.965259 1.104838 1.773207 0.000000 25 C 3.351301 1.562289 2.174154 2.176714 0.000000 26 H 3.427303 2.176288 2.383663 3.055782 1.104948 27 H 4.254545 2.175858 2.562438 2.384074 1.101868 28 C 4.025432 2.677902 3.578512 3.068199 1.581117 29 H 4.501742 3.470105 4.224492 4.050465 2.213238 30 H 4.959447 3.340757 4.249897 3.414691 2.232143 26 27 28 29 30 26 H 0.000000 27 H 1.776742 0.000000 28 C 2.180435 2.198863 0.000000 29 H 2.290544 2.837879 1.102549 0.000000 30 H 2.978264 2.350824 1.100286 1.772055 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): 1.7573533 0.6297567 0.5635059 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 413.6579784622 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000028 0.000241 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) = 0.675508015926E-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=7.64D-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 0.000041501 -0.000303258 -0.000263297 2 6 -0.000014871 -0.000232741 -0.000026103 3 6 -0.000128634 -0.000176022 -0.000237695 4 1 -0.000020060 -0.000019807 -0.000022751 5 6 0.000224893 -0.000027339 0.000131963 6 1 0.000007434 0.000017809 0.000019538 7 6 0.000240112 -0.000334942 -0.000496851 8 1 0.000065875 -0.000048065 -0.000100605 9 1 -0.000028061 -0.000082841 -0.000033893 10 6 0.000156748 0.000209967 0.000173156 11 1 0.000005619 0.000027561 0.000032492 12 1 0.000067209 0.000019343 0.000020050 13 6 -0.000455142 0.000390442 0.000278468 14 1 -0.000024969 0.000064507 0.000069197 15 1 -0.000092363 0.000034286 0.000018798 16 6 -0.000243666 0.000150485 0.000031795 17 1 0.000006585 0.000008771 0.000015340 18 1 -0.000040917 0.000024118 -0.000004299 19 6 -0.000230851 -0.000033945 0.000110430 20 1 -0.000014554 -0.000010269 0.000006194 21 1 -0.000032288 -0.000007825 0.000030795 22 6 -0.000311523 0.000294094 -0.000088746 23 1 -0.000078430 0.000004170 -0.000000244 24 1 -0.000033576 0.000072917 -0.000036333 25 6 0.000162828 0.000036599 0.000099052 26 1 0.000014008 -0.000031597 0.000012319 27 1 0.000019682 0.000025828 0.000013846 28 6 0.000590530 -0.000066859 0.000200351 29 1 0.000077601 -0.000035986 0.000020062 30 1 0.000069278 0.000030599 0.000026971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590530 RMS 0.000156545 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 = 0.021496211 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 9.29562 # 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 -0.510499 0.150912 0.474746 2 6 0 0.893703 0.174728 0.875371 3 6 0 -1.264400 -0.923514 0.790599 4 1 0 -0.856013 -1.749157 1.372287 5 6 0 1.674653 -0.955882 0.967191 6 1 0 2.524126 -1.008989 1.639097 7 6 0 -1.061476 1.328094 -0.289013 8 1 0 -0.802697 2.268691 0.238990 9 1 0 -0.548359 1.376112 -1.272436 10 6 0 -2.582550 1.268596 -0.500903 11 1 0 -2.872471 1.945651 -1.324777 12 1 0 -3.098242 1.644348 0.404232 13 6 0 -3.050772 -0.161160 -0.798610 14 1 0 -4.138969 -0.180252 -0.985667 15 1 0 -2.567938 -0.530047 -1.723773 16 6 0 -2.693317 -1.084465 0.375680 17 1 0 -3.350799 -0.867693 1.244048 18 1 0 -2.892384 -2.139382 0.101331 19 6 0 1.805418 1.346614 0.649827 20 1 0 2.432273 1.590750 1.524125 21 1 0 1.265810 2.269226 0.386151 22 6 0 2.714470 0.857964 -0.544647 23 1 0 2.761560 1.657802 -1.302111 24 1 0 3.738630 0.727414 -0.151392 25 6 0 2.295652 -0.465282 -1.261989 26 1 0 1.469143 -0.232545 -1.957451 27 1 0 3.146288 -0.812421 -1.870307 28 6 0 1.810149 -1.655104 -0.340831 29 1 0 0.872615 -2.077523 -0.738587 30 1 0 2.547939 -2.471035 -0.315763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460428 0.000000 3 C 1.350009 2.422959 0.000000 4 H 2.129607 2.647596 1.089416 0.000000 5 C 2.498476 1.377168 2.944531 2.682845 0.000000 6 H 3.451091 2.154702 3.883321 3.470501 1.084381 7 C 1.507535 2.551229 2.505291 3.503086 3.779020 8 H 2.150802 2.769014 3.272250 4.174963 4.131030 9 H 2.134290 2.852357 3.171294 4.105669 3.923761 10 C 2.548432 3.895512 2.865457 3.949254 5.022686 11 H 3.469623 4.707535 3.910604 4.999187 5.860746 12 H 2.988601 4.279881 3.179021 4.180981 5.464306 13 C 2.858639 4.298130 2.509560 3.471527 5.106787 14 H 3.925338 5.377478 3.459871 4.335806 6.181703 15 H 3.087110 4.385797 2.859387 3.741992 5.042043 16 C 2.510113 3.834315 1.496618 2.193337 4.409714 17 H 3.113950 4.386156 2.135835 2.649034 5.033844 18 H 3.325397 4.504298 2.145637 2.431957 4.796688 19 C 2.612245 1.501803 3.820613 4.145958 2.327940 20 H 3.440092 2.189337 4.530450 4.689441 2.714682 21 H 2.765931 2.182824 4.093792 4.649946 3.302435 22 C 3.455360 2.407998 4.559381 4.818721 2.580099 23 H 4.016753 3.229524 5.220247 5.643280 3.628008 24 H 4.333531 3.074623 5.351936 5.437439 2.888721 25 C 3.357146 2.635030 4.134860 4.303573 2.365496 26 H 3.159368 2.919226 3.937191 4.335160 3.019765 27 H 4.449649 3.686102 5.152372 5.235485 3.199638 28 C 3.051600 2.380610 3.356815 3.170495 1.489360 29 H 2.889828 2.770909 2.870013 2.748048 2.193404 30 H 4.105308 3.339963 4.260608 3.867494 2.168937 6 7 8 9 10 6 H 0.000000 7 C 4.694263 0.000000 8 H 4.875575 1.109269 0.000000 9 H 4.858589 1.110276 1.773638 0.000000 10 C 5.987080 1.536914 2.171523 2.178246 0.000000 11 H 6.829180 2.175750 2.614132 2.393452 1.105091 12 H 6.338462 2.174632 2.384667 3.063506 1.107428 13 C 6.143347 2.536704 3.469097 2.974859 1.533644 14 H 7.209232 3.497342 4.315996 3.923899 2.180962 15 H 6.121061 2.789382 3.847266 2.813512 2.175027 16 C 5.368764 2.987501 3.851855 3.656716 2.513477 17 H 5.889887 3.523174 4.164117 4.384178 2.863353 18 H 5.742917 3.940556 4.880251 4.443015 3.474622 19 C 2.654065 3.016761 2.796655 3.039117 4.537018 20 H 2.603900 3.944964 3.546295 4.092797 5.417838 21 H 3.728260 2.599583 2.073735 2.615295 4.074064 22 C 2.879319 3.813678 3.869717 3.382929 5.313093 23 H 3.977292 3.968712 3.930917 3.322017 5.417834 24 H 2.774160 4.839501 4.811609 4.478373 6.353924 25 C 2.960425 3.928510 4.396285 3.388103 5.232824 26 H 3.827664 3.409298 4.030111 2.669708 4.559734 27 H 3.569543 4.978712 5.434784 4.335614 6.247039 28 C 2.201668 4.141061 4.749666 3.952052 5.279152 29 H 3.085876 3.942214 4.759402 3.772500 4.815721 30 H 2.441234 5.240417 5.830910 5.030191 6.351459 11 12 13 14 15 11 H 0.000000 12 H 1.769528 0.000000 13 C 2.178829 2.170009 0.000000 14 H 2.497694 2.518749 1.104322 0.000000 15 H 2.526069 3.088304 1.106858 1.770677 0.000000 16 C 3.479261 2.758841 1.535977 2.181921 2.175041 17 H 3.839605 2.660719 2.182122 2.462807 3.087853 18 H 4.326855 3.801413 2.179069 2.563928 2.454837 19 C 5.112783 4.918825 5.287148 6.351528 5.318090 20 H 6.031791 5.643016 6.207098 7.253739 6.328407 21 H 4.489693 4.408599 5.093458 6.090440 5.194741 22 C 5.745049 5.941919 5.860131 6.945648 5.587553 23 H 5.641425 6.103201 6.111083 7.148138 5.776507 24 H 6.824045 6.920426 6.877822 7.973484 6.620151 25 C 5.703161 6.026685 5.375078 6.446856 4.885893 26 H 4.898411 5.473690 4.666652 5.691926 4.054767 27 H 6.643044 7.085436 6.322677 7.365949 5.723076 28 C 5.988365 5.961024 5.105877 6.163036 4.727148 29 H 5.527678 5.561121 4.366809 5.364388 3.899061 30 H 7.064423 7.023825 6.075708 7.100084 5.649966 16 17 18 19 20 16 C 0.000000 17 H 1.110556 0.000000 18 H 1.108036 1.770067 0.000000 19 C 5.120929 5.642945 5.875574 0.000000 20 H 5.894690 6.290175 6.655088 1.103152 0.000000 21 H 5.188645 5.647063 6.066920 1.100870 1.765205 22 C 5.819295 6.554755 6.390476 1.578584 2.212788 23 H 6.331721 7.086747 6.953801 2.195703 2.846144 24 H 6.703033 7.399433 7.228606 2.182354 2.293310 25 C 5.287264 6.190683 5.619339 2.679243 3.465309 26 H 4.847199 5.821069 5.186283 3.066713 4.046406 27 H 6.262544 7.205165 6.489511 3.579169 4.219860 28 C 4.595674 5.455936 4.748037 3.160971 3.794821 29 H 3.865698 4.819933 3.858045 3.810844 4.583516 30 H 5.465476 6.308630 5.466359 4.007262 4.460568 21 22 23 24 25 21 H 0.000000 22 C 2.226357 0.000000 23 H 2.336950 1.102593 0.000000 24 H 2.963271 1.104806 1.773258 0.000000 25 C 3.354769 1.562360 2.173975 2.176726 0.000000 26 H 3.434046 2.176250 2.381854 3.055151 1.104967 27 H 4.257270 2.175782 2.563760 2.382569 1.101879 28 C 4.028048 2.678590 3.578350 3.071045 1.581113 29 H 4.507090 3.470897 4.223544 4.052963 2.213211 30 H 4.960505 3.341011 4.250390 3.416846 2.232047 26 27 28 29 30 26 H 0.000000 27 H 1.776702 0.000000 28 C 2.180233 2.198790 0.000000 29 H 2.290288 2.837404 1.102550 0.000000 30 H 2.978217 2.350665 1.100321 1.772101 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): 1.7585972 0.6292741 0.5628882 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 413.6211129995 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.674659568764E-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=8.79D-03 Max=9.77D-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 0.000035888 -0.000262383 -0.000245277 2 6 -0.000016287 -0.000200515 -0.000029822 3 6 -0.000113542 -0.000146937 -0.000207250 4 1 -0.000017752 -0.000015708 -0.000018027 5 6 0.000186975 -0.000023000 0.000112059 6 1 0.000004852 0.000015074 0.000017043 7 6 0.000207391 -0.000306306 -0.000476958 8 1 0.000057984 -0.000050459 -0.000100212 9 1 -0.000033086 -0.000077821 -0.000026760 10 6 0.000138508 0.000186414 0.000176564 11 1 0.000003664 0.000024874 0.000034295 12 1 0.000064876 0.000013552 0.000017721 13 6 -0.000417725 0.000353883 0.000264889 14 1 -0.000019393 0.000058105 0.000065951 15 1 -0.000086744 0.000033953 0.000020320 16 6 -0.000209594 0.000121791 0.000020680 17 1 0.000005982 0.000003222 0.000012627 18 1 -0.000033437 0.000020678 -0.000006587 19 6 -0.000203721 -0.000028538 0.000096009 20 1 -0.000014003 -0.000008035 0.000006030 21 1 -0.000028947 -0.000007174 0.000025353 22 6 -0.000256993 0.000253052 -0.000061330 23 1 -0.000065562 0.000002386 0.000001690 24 1 -0.000029973 0.000062949 -0.000029092 25 6 0.000165784 0.000035179 0.000093745 26 1 0.000016186 -0.000026818 0.000010161 27 1 0.000019633 0.000022746 0.000014480 28 6 0.000512423 -0.000051581 0.000171691 29 1 0.000067803 -0.000029339 0.000016335 30 1 0.000058810 0.000026757 0.000023670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512423 RMS 0.000140178 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 = 0.025349978 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 9.47098 # 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 -0.509905 0.146418 0.470573 2 6 0 0.893294 0.171509 0.874842 3 6 0 -1.266182 -0.925958 0.787219 4 1 0 -0.859339 -1.752280 1.369030 5 6 0 1.677701 -0.956320 0.969125 6 1 0 2.525727 -1.006097 1.643131 7 6 0 -1.057842 1.322556 -0.297145 8 1 0 -0.788793 2.265176 0.222145 9 1 0 -0.551087 1.360012 -1.284355 10 6 0 -2.580575 1.271777 -0.497820 11 1 0 -2.873021 1.951393 -1.318688 12 1 0 -3.087531 1.648987 0.411636 13 6 0 -3.057927 -0.155263 -0.793959 14 1 0 -4.147577 -0.168680 -0.973065 15 1 0 -2.583799 -0.525044 -1.723262 16 6 0 -2.696760 -1.082568 0.376043 17 1 0 -3.350450 -0.867205 1.247695 18 1 0 -2.898936 -2.136280 0.099296 19 6 0 1.801931 1.346209 0.651460 20 1 0 2.429403 1.589307 1.525595 21 1 0 1.260027 2.268476 0.390968 22 6 0 2.710229 0.862137 -0.545443 23 1 0 2.749129 1.661408 -1.303998 24 1 0 3.736529 0.739261 -0.155396 25 6 0 2.298622 -0.464756 -1.260371 26 1 0 1.471304 -0.237532 -1.956719 27 1 0 3.151395 -0.808402 -1.867702 28 6 0 1.818657 -1.655903 -0.338027 29 1 0 0.883966 -2.084105 -0.736294 30 1 0 2.561033 -2.467644 -0.311050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460489 0.000000 3 C 1.349893 2.423932 0.000000 4 H 2.129410 2.648944 1.089418 0.000000 5 C 2.500041 1.377019 2.949654 2.688875 0.000000 6 H 3.452281 2.154498 3.888133 3.477152 1.084393 7 C 1.507623 2.550567 2.505009 3.502879 3.778877 8 H 2.151424 2.763851 3.275751 4.178549 4.125483 9 H 2.134075 2.856730 3.166771 4.101442 3.925693 10 C 2.547919 3.893912 2.865134 3.948760 5.024864 11 H 3.470404 4.707939 3.911001 4.999594 5.864977 12 H 2.984182 4.271354 3.176275 4.177327 5.459474 13 C 2.860502 4.301607 2.510866 3.473151 5.116282 14 H 3.926326 5.379672 3.460421 4.336555 6.190828 15 H 3.092703 4.396078 2.863453 3.747285 5.059183 16 C 2.510314 3.835361 1.496712 2.193320 4.416287 17 H 3.114490 4.384895 2.135338 2.646454 5.036651 18 H 3.325061 4.506481 2.145695 2.433031 4.805676 19 C 2.610901 1.501813 3.820274 4.147035 2.327656 20 H 3.440135 2.189352 4.530906 4.691113 2.711997 21 H 2.764439 2.183094 4.091840 4.649171 3.302729 22 C 3.451638 2.407370 4.559069 4.821016 2.582017 23 H 4.008191 3.226650 5.214439 5.640867 3.628711 24 H 4.333071 3.076966 5.356174 5.445517 2.894532 25 C 3.355224 2.634183 4.136806 4.306297 2.365974 26 H 3.156636 2.918758 3.936617 4.334393 3.019904 27 H 4.447958 3.685213 5.155328 5.239592 3.200194 28 C 3.053587 2.380500 3.363811 3.177262 1.489272 29 H 2.893897 2.771938 2.878460 2.753472 2.193256 30 H 4.107909 3.339584 4.269727 3.877288 2.168692 6 7 8 9 10 6 H 0.000000 7 C 4.693534 0.000000 8 H 4.868929 1.109315 0.000000 9 H 4.861628 1.110309 1.773518 0.000000 10 C 5.987211 1.536738 2.171560 2.178357 0.000000 11 H 6.831222 2.175744 2.610868 2.396307 1.105091 12 H 6.330459 2.174527 2.387424 3.064872 1.107431 13 C 6.151465 2.535965 3.469865 2.969982 1.533625 14 H 7.216559 3.496730 4.316667 3.920273 2.180888 15 H 6.137692 2.788545 3.846034 2.806775 2.174921 16 C 5.374544 2.987283 3.856347 3.650620 2.513976 17 H 5.891105 3.526704 4.174404 4.382716 2.866143 18 H 5.752192 3.938318 4.882685 4.432938 3.474587 19 C 2.653419 3.013090 2.782205 3.047009 4.531307 20 H 2.599849 3.943908 3.537311 4.102648 5.412477 21 H 3.727296 2.596301 2.055767 2.629097 4.066150 22 C 2.883434 3.804207 3.847189 3.380836 5.306851 23 H 3.981339 3.952416 3.900069 3.314008 5.404394 24 H 2.783346 4.831803 4.790563 4.477001 6.348750 25 C 2.962254 3.922772 4.379785 3.383962 5.234844 26 H 3.829023 3.403621 4.014852 2.663510 4.563345 27 H 3.571622 4.972455 5.416588 4.330207 6.249736 28 C 2.201631 4.140910 4.742093 3.950565 5.286783 29 H 3.085311 3.945733 4.757412 3.771165 4.829270 30 H 2.440530 5.240426 5.822819 5.028277 6.360368 11 12 13 14 15 11 H 0.000000 12 H 1.769600 0.000000 13 C 2.178883 2.170174 0.000000 14 H 2.497731 2.518930 1.104353 0.000000 15 H 2.525880 3.088357 1.106860 1.770648 0.000000 16 C 3.479670 2.759595 1.535982 2.181778 2.175012 17 H 3.841712 2.664459 2.181922 2.460716 3.087299 18 H 4.326710 3.802812 2.178901 2.565251 2.452980 19 C 5.109100 4.904695 5.287899 6.350639 5.326867 20 H 6.027997 5.628591 6.207629 7.251930 6.337014 21 H 4.483921 4.391521 5.091492 6.086255 5.200838 22 C 5.740824 5.928672 5.862465 6.948018 5.598058 23 H 5.629642 6.083597 6.105926 7.143059 5.778968 24 H 6.819726 6.907744 6.882774 7.978225 6.633492 25 C 5.708509 6.022804 5.385717 6.459388 4.904685 26 H 4.906285 5.472754 4.676827 5.704747 4.071980 27 H 6.649171 7.082256 6.335235 7.381370 5.744006 28 C 5.998843 5.962799 5.122584 6.181509 4.751772 29 H 5.544310 5.570144 4.388881 5.389001 3.928125 30 H 7.076169 7.026750 6.095328 7.122426 5.677793 16 17 18 19 20 16 C 0.000000 17 H 1.110617 0.000000 18 H 1.108050 1.770096 0.000000 19 C 5.119866 5.639302 5.876289 0.000000 20 H 5.893889 6.286365 6.656240 1.103146 0.000000 21 H 5.185160 5.641186 6.064975 1.100950 1.765245 22 C 5.819497 6.552694 6.392881 1.578577 2.212879 23 H 6.325318 7.078834 6.949267 2.195529 2.848512 24 H 6.707361 7.400992 7.236229 2.182217 2.292790 25 C 5.292767 6.193899 5.626482 2.679812 3.463796 26 H 4.850631 5.823579 5.189551 3.069226 4.047444 27 H 6.269806 7.209934 6.499142 3.579047 4.217196 28 C 4.607342 5.464086 4.762111 3.161019 3.791765 29 H 3.880975 4.831908 3.874439 3.812555 4.582409 30 H 5.480412 6.319552 5.485386 4.006013 4.455271 21 22 23 24 25 21 H 0.000000 22 C 2.226598 0.000000 23 H 2.336421 1.102612 0.000000 24 H 2.961431 1.104775 1.773302 0.000000 25 C 3.357999 1.562430 2.173806 2.176742 0.000000 26 H 3.440399 2.176214 2.380095 3.054527 1.104982 27 H 4.259816 2.175706 2.565061 2.381099 1.101891 28 C 4.030415 2.679262 3.578188 3.073825 1.581113 29 H 4.511884 3.471600 4.222557 4.055362 2.213188 30 H 4.961479 3.341353 4.250929 3.419102 2.231957 26 27 28 29 30 26 H 0.000000 27 H 1.776661 0.000000 28 C 2.180044 2.198716 0.000000 29 H 2.290029 2.837030 1.102552 0.000000 30 H 2.978109 2.350484 1.100352 1.772143 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): 1.7600055 0.6287655 0.5622493 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 413.5838963544 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000022 0.000211 0.000115 Rot= 1.000000 0.000050 -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) = 0.673899798766E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000030217 -0.000224894 -0.000227736 2 6 -0.000017554 -0.000170930 -0.000033747 3 6 -0.000099629 -0.000121113 -0.000179541 4 1 -0.000015547 -0.000012120 -0.000014037 5 6 0.000152911 -0.000018964 0.000093136 6 1 0.000002645 0.000012653 0.000014640 7 6 0.000175501 -0.000277558 -0.000453206 8 1 0.000049678 -0.000053127 -0.000098847 9 1 -0.000037591 -0.000072208 -0.000018933 10 6 0.000121739 0.000164351 0.000176012 11 1 0.000002394 0.000021963 0.000035478 12 1 0.000062328 0.000008339 0.000014526 13 6 -0.000381971 0.000318213 0.000251074 14 1 -0.000013918 0.000051906 0.000062602 15 1 -0.000081272 0.000033352 0.000022055 16 6 -0.000179942 0.000097037 0.000012411 17 1 0.000005534 -0.000001242 0.000010082 18 1 -0.000027035 0.000017797 -0.000008143 19 6 -0.000178857 -0.000023380 0.000081786 20 1 -0.000013575 -0.000005928 0.000005875 21 1 -0.000025848 -0.000006459 0.000020141 22 6 -0.000205259 0.000214927 -0.000036167 23 1 -0.000053348 0.000001259 0.000003076 24 1 -0.000026012 0.000053496 -0.000022129 25 6 0.000168108 0.000033886 0.000088124 26 1 0.000017956 -0.000022298 0.000008165 27 1 0.000019491 0.000019917 0.000014903 28 6 0.000440860 -0.000038404 0.000144933 29 1 0.000058595 -0.000023436 0.000012859 30 1 0.000049403 0.000022965 0.000020608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453206 RMS 0.000125042 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 = 0.030217688 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.64634 # 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 -0.509351 0.142075 0.466256 2 6 0 0.892823 0.168456 0.874166 3 6 0 -1.267933 -0.928228 0.783955 4 1 0 -0.862610 -1.754983 1.366226 5 6 0 1.680476 -0.956727 0.970920 6 1 0 2.526984 -1.003385 1.647066 7 6 0 -1.054376 1.316878 -0.305720 8 1 0 -0.774732 2.261585 0.204194 9 1 0 -0.554566 1.343274 -1.296850 10 6 0 -2.578732 1.274895 -0.494421 11 1 0 -2.874084 1.957269 -1.311948 12 1 0 -3.076460 1.653274 0.419639 13 6 0 -3.065259 -0.149347 -0.789029 14 1 0 -4.156331 -0.157085 -0.959807 15 1 0 -2.600177 -0.519763 -1.722644 16 6 0 -2.700046 -1.080910 0.376337 17 1 0 -3.350114 -0.867613 1.251276 18 1 0 -2.904833 -2.133397 0.096780 19 6 0 1.798506 1.345859 0.652996 20 1 0 2.426254 1.588178 1.527136 21 1 0 1.254333 2.267664 0.395213 22 6 0 2.706496 0.866100 -0.545858 23 1 0 2.737943 1.664776 -1.305411 24 1 0 3.734619 0.750487 -0.158482 25 6 0 2.301989 -0.464192 -1.258669 26 1 0 1.474247 -0.242160 -1.956206 27 1 0 3.157020 -0.804549 -1.864695 28 6 0 1.826836 -1.656562 -0.335408 29 1 0 0.894894 -2.090038 -0.734423 30 1 0 2.573387 -2.464436 -0.306497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460541 0.000000 3 C 1.349788 2.424813 0.000000 4 H 2.129218 2.650149 1.089427 0.000000 5 C 2.501478 1.376879 2.954468 2.694580 0.000000 6 H 3.453364 2.154314 3.892557 3.483262 1.084402 7 C 1.507700 2.550017 2.504695 3.502643 3.778690 8 H 2.152075 2.758766 3.279371 4.182208 4.119884 9 H 2.133885 2.861545 3.162019 4.097080 3.927875 10 C 2.547257 3.892163 2.864645 3.948069 5.026750 11 H 3.471152 4.708347 3.911346 4.999946 5.869146 12 H 2.979252 4.262217 3.172957 4.172934 5.453848 13 C 2.862399 4.305070 2.512233 3.474889 5.125551 14 H 3.927291 5.381765 3.460955 4.337316 6.199633 15 H 3.098526 4.406599 2.867883 3.753135 5.076437 16 C 2.510562 3.836334 1.496801 2.193269 4.422434 17 H 3.115391 4.383853 2.134840 2.643542 5.039184 18 H 3.324548 4.508331 2.145713 2.434208 4.813911 19 C 2.609631 1.501817 3.819904 4.147946 2.327425 20 H 3.440125 2.189381 4.531184 4.692466 2.709631 21 H 2.762925 2.183291 4.089825 4.648226 3.302988 22 C 3.448226 2.406779 4.558958 4.823345 2.583802 23 H 4.000292 3.223972 5.209237 5.638827 3.629352 24 H 4.332637 3.079110 5.360204 5.453130 2.899936 25 C 3.353589 2.633434 4.139079 4.309396 2.366418 26 H 3.154461 2.918504 3.936842 4.334524 3.020133 27 H 4.446539 3.684384 5.158571 5.244006 3.200634 28 C 3.055410 2.380366 3.370614 3.184080 1.489189 29 H 2.897561 2.772788 2.886709 2.759313 2.193109 30 H 4.110270 3.339218 4.278406 3.886824 2.168472 6 7 8 9 10 6 H 0.000000 7 C 4.692881 0.000000 8 H 4.862431 1.109362 0.000000 9 H 4.865121 1.110336 1.773386 0.000000 10 C 5.987058 1.536565 2.171643 2.178489 0.000000 11 H 6.833211 2.175761 2.607407 2.399454 1.105087 12 H 6.321630 2.174427 2.390484 3.066331 1.107434 13 C 6.159312 2.535163 3.470677 2.964688 1.533613 14 H 7.223483 3.496072 4.317415 3.916297 2.180819 15 H 6.154398 2.787548 3.844587 2.799416 2.174808 16 C 5.379833 2.987108 3.861184 3.644078 2.514509 17 H 5.891974 3.530814 4.185792 4.381330 2.869291 18 H 5.760639 3.935809 4.885155 4.421900 3.474524 19 C 2.652886 3.009803 2.767947 3.055954 4.525684 20 H 2.596291 3.943063 3.528450 4.113412 5.406914 21 H 3.726464 2.593345 2.038045 2.643802 4.058254 22 C 2.887233 3.795395 3.824775 3.380268 5.301263 23 H 3.985061 3.937270 3.869621 3.308179 5.392285 24 H 2.791854 4.824619 4.769611 4.477096 6.343994 25 C 2.963890 3.917334 4.363031 3.380577 5.237360 26 H 3.830312 3.398329 3.999247 2.657901 4.567813 27 H 3.573367 4.966560 5.398162 4.325676 6.253047 28 C 2.201602 4.140484 4.734047 3.948983 5.294125 29 H 3.084805 3.948482 4.754500 3.768937 4.842154 30 H 2.439925 5.240134 5.814291 5.026286 6.368850 11 12 13 14 15 11 H 0.000000 12 H 1.769678 0.000000 13 C 2.178950 2.170356 0.000000 14 H 2.497730 2.519204 1.104384 0.000000 15 H 2.525745 3.088416 1.106863 1.770613 0.000000 16 C 3.480104 2.760312 1.535991 2.181628 2.174989 17 H 3.844045 2.668591 2.181718 2.458399 3.086682 18 H 4.326547 3.804283 2.178726 2.566794 2.450904 19 C 5.105676 4.890221 5.288789 6.349808 5.335975 20 H 6.024135 5.613435 6.208085 7.249914 6.345824 21 H 4.478233 4.374225 5.089522 6.082004 5.206948 22 C 5.737632 5.915608 5.865443 6.951018 5.609476 23 H 5.619648 6.064917 6.102035 7.139302 5.782890 24 H 6.816286 6.894929 6.888078 7.983288 6.647539 25 C 5.714722 6.018978 5.396947 6.472521 4.924387 26 H 4.915338 5.472317 4.688073 5.718694 4.090544 27 H 6.656380 7.079220 6.348473 7.397509 5.765987 28 C 6.009331 5.963843 5.139072 6.199725 4.776524 29 H 5.560524 5.578163 4.410450 5.413130 3.957002 30 H 7.087831 7.028768 6.114475 7.144214 5.705523 16 17 18 19 20 16 C 0.000000 17 H 1.110677 0.000000 18 H 1.108070 1.770126 0.000000 19 C 5.118859 5.636105 5.876734 0.000000 20 H 5.892989 6.282788 6.657066 1.103134 0.000000 21 H 5.181738 5.635932 6.062760 1.101045 1.765318 22 C 5.819964 6.551181 6.395075 1.578565 2.212970 23 H 6.319714 7.072063 6.945011 2.195361 2.850674 24 H 6.711553 7.402641 7.243222 2.182086 2.292347 25 C 5.298484 6.197486 5.633337 2.680344 3.462423 26 H 4.854790 5.826972 5.193061 3.071626 4.048472 27 H 6.277246 7.214988 6.508402 3.578909 4.214698 28 C 4.618508 5.471821 4.775233 3.161057 3.789025 29 H 3.895602 4.843286 3.889821 3.814031 4.581373 30 H 5.494497 6.329642 5.503010 4.004924 4.450566 21 22 23 24 25 21 H 0.000000 22 C 2.226830 0.000000 23 H 2.335957 1.102630 0.000000 24 H 2.959767 1.104746 1.773340 0.000000 25 C 3.360944 1.562499 2.173648 2.176760 0.000000 26 H 3.446266 2.176180 2.378416 3.053922 1.104995 27 H 4.262147 2.175632 2.566318 2.379689 1.101903 28 C 4.032507 2.679910 3.578031 3.076495 1.581115 29 H 4.516064 3.472205 4.221549 4.057625 2.213170 30 H 4.962365 3.341779 4.251506 3.421417 2.231874 26 27 28 29 30 26 H 0.000000 27 H 1.776621 0.000000 28 C 2.179871 2.198644 0.000000 29 H 2.289772 2.836760 1.102556 0.000000 30 H 2.977946 2.350284 1.100379 1.772183 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): 1.7615927 0.6282225 0.5615828 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 413.5456302584 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000019 0.000196 0.000122 Rot= 1.000000 0.000048 -0.000043 -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) = 0.673222419158E-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=9.73D-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 0.000024505 -0.000190870 -0.000210636 2 6 -0.000018648 -0.000144151 -0.000037800 3 6 -0.000086988 -0.000098531 -0.000154658 4 1 -0.000013467 -0.000009044 -0.000010780 5 6 0.000122726 -0.000015288 0.000075298 6 1 0.000000786 0.000010547 0.000012347 7 6 0.000144670 -0.000248776 -0.000425644 8 1 0.000041085 -0.000055780 -0.000096376 9 1 -0.000041387 -0.000066018 -0.000010693 10 6 0.000106269 0.000143765 0.000171571 11 1 0.000001720 0.000018886 0.000035975 12 1 0.000059490 0.000003756 0.000010620 13 6 -0.000347833 0.000283584 0.000236888 14 1 -0.000008575 0.000045934 0.000059118 15 1 -0.000075922 0.000032483 0.000023956 16 6 -0.000154526 0.000076273 0.000006916 17 1 0.000005266 -0.000004633 0.000007709 18 1 -0.000021682 0.000015476 -0.000008968 19 6 -0.000156197 -0.000018656 0.000067957 20 1 -0.000013246 -0.000004011 0.000005687 21 1 -0.000022945 -0.000005718 0.000015245 22 6 -0.000156976 0.000179874 -0.000013553 23 1 -0.000041949 0.000000722 0.000003953 24 1 -0.000021818 0.000044653 -0.000015567 25 6 0.000169610 0.000032567 0.000082227 26 1 0.000019319 -0.000018104 0.000006372 27 1 0.000019218 0.000017342 0.000015117 28 6 0.000376298 -0.000027313 0.000120248 29 1 0.000050114 -0.000018292 0.000009670 30 1 0.000041083 0.000019323 0.000017802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425644 RMS 0.000111125 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 = 0.036231904 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.82170 # 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 -0.508854 0.137890 0.461790 2 6 0 0.892284 0.165581 0.873307 3 6 0 -1.269653 -0.930326 0.780803 4 1 0 -0.865803 -1.757281 1.363839 5 6 0 1.682962 -0.957100 0.972546 6 1 0 2.527889 -1.000845 1.650872 7 6 0 -1.051131 1.311082 -0.314685 8 1 0 -0.760653 2.257900 0.185261 9 1 0 -0.558815 1.326025 -1.309820 10 6 0 -2.577047 1.277938 -0.490739 11 1 0 -2.875634 1.963226 -1.304635 12 1 0 -3.065107 1.657232 0.428144 13 6 0 -3.072774 -0.143437 -0.783806 14 1 0 -4.165230 -0.145510 -0.945884 15 1 0 -2.617074 -0.514256 -1.721881 16 6 0 -2.703192 -1.079480 0.376598 17 1 0 -3.349785 -0.868856 1.254828 18 1 0 -2.910129 -2.130724 0.093861 19 6 0 1.795147 1.345571 0.654407 20 1 0 2.422769 1.587405 1.528750 21 1 0 1.248740 2.266786 0.398786 22 6 0 2.703360 0.869828 -0.545853 23 1 0 2.728213 1.667903 -1.306305 24 1 0 3.732958 0.760985 -0.160515 25 6 0 2.305803 -0.463587 -1.256881 26 1 0 1.478041 -0.246374 -1.955924 27 1 0 3.163216 -0.800875 -1.861277 28 6 0 1.834678 -1.657084 -0.333003 29 1 0 0.905379 -2.095291 -0.733025 30 1 0 2.584969 -2.461444 -0.302120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460582 0.000000 3 C 1.349693 2.425601 0.000000 4 H 2.129033 2.651205 1.089441 0.000000 5 C 2.502785 1.376747 2.958956 2.699927 0.000000 6 H 3.454336 2.154149 3.896578 3.488800 1.084408 7 C 1.507766 2.549581 2.504347 3.502377 3.778476 8 H 2.152745 2.753799 3.283067 4.185902 4.114279 9 H 2.133721 2.866769 3.157074 4.092613 3.930321 10 C 2.546457 3.890272 2.864005 3.947198 5.028347 11 H 3.471852 4.708733 3.911632 5.000235 5.873214 12 H 2.973880 4.252545 3.169145 4.167897 5.447501 13 C 2.864322 4.308503 2.513651 3.476722 5.134573 14 H 3.928224 5.383742 3.461466 4.338070 6.208092 15 H 3.104562 4.417326 2.872644 3.759485 5.093756 16 C 2.510850 3.837232 1.496885 2.193185 4.428146 17 H 3.116623 4.383009 2.134345 2.640332 5.041430 18 H 3.323869 4.509867 2.145695 2.435483 4.821407 19 C 2.608450 1.501817 3.819513 4.148691 2.327249 20 H 3.440045 2.189424 4.531267 4.693488 2.707616 21 H 2.761395 2.183413 4.087758 4.647121 3.303209 22 C 3.445199 2.406237 4.559101 4.825718 2.585423 23 H 3.993207 3.221539 5.204781 5.637243 3.629924 24 H 4.332260 3.081026 5.364022 5.460213 2.904845 25 C 3.352297 2.632791 4.141725 4.312877 2.366819 26 H 3.152896 2.918453 3.937930 4.335582 3.020440 27 H 4.445449 3.683628 5.162139 5.248722 3.200955 28 C 3.057085 2.380209 3.377220 3.190910 1.489111 29 H 2.900817 2.773448 2.894752 2.765534 2.192963 30 H 4.112400 3.338872 4.286626 3.896035 2.168280 6 7 8 9 10 6 H 0.000000 7 C 4.692314 0.000000 8 H 4.856124 1.109409 0.000000 9 H 4.869062 1.110357 1.773245 0.000000 10 C 5.986628 1.536395 2.171770 2.178639 0.000000 11 H 6.835114 2.175799 2.603798 2.402853 1.105079 12 H 6.312055 2.174331 2.393805 3.067853 1.107435 13 C 6.166865 2.534312 3.471514 2.959054 1.533604 14 H 7.229978 3.495380 4.318218 3.912045 2.180754 15 H 6.171132 2.786437 3.842959 2.791569 2.174689 16 C 5.384623 2.986966 3.866287 3.637144 2.515076 17 H 5.892480 3.535437 4.198116 4.380005 2.872779 18 H 5.768271 3.933042 4.887599 4.410002 3.474433 19 C 2.652455 3.006930 2.754007 3.065894 4.520178 20 H 2.593261 3.942410 3.519759 4.125002 5.401136 21 H 3.725769 2.590718 2.020726 2.659252 4.050397 22 C 2.890642 3.787394 3.802717 3.381353 5.296441 23 H 3.988388 3.923528 3.839929 3.304761 5.381728 24 H 2.799529 4.818079 4.748985 4.478782 6.339752 25 C 2.965299 3.912313 4.346196 3.378098 5.240430 26 H 3.831500 3.393530 3.983442 2.653049 4.573186 27 H 3.574748 4.961152 5.379700 4.322189 6.257032 28 C 2.201579 4.139836 4.725615 3.947394 5.301183 29 H 3.084366 3.950484 4.750704 3.765895 4.854346 30 H 2.439423 5.239593 5.805423 5.024317 6.376909 11 12 13 14 15 11 H 0.000000 12 H 1.769761 0.000000 13 C 2.179026 2.170551 0.000000 14 H 2.497704 2.519544 1.104416 0.000000 15 H 2.525641 3.088479 1.106866 1.770574 0.000000 16 C 3.480566 2.761021 1.536002 2.181470 2.174973 17 H 3.846604 2.673120 2.181513 2.455873 3.086001 18 H 4.326362 3.805835 2.178546 2.568545 2.448626 19 C 5.102503 4.875489 5.289825 6.349043 5.345408 20 H 6.020165 5.597589 6.208440 7.247658 6.354809 21 H 4.472611 4.356799 5.087552 6.077695 5.213054 22 C 5.735542 5.902871 5.869161 6.954744 5.621899 23 H 5.611623 6.047395 6.099624 7.137081 5.788490 24 H 6.813801 6.882112 6.893799 7.988737 6.662358 25 C 5.721799 6.015302 5.408825 6.486305 4.945049 26 H 4.925545 5.472448 4.700465 5.733835 4.110535 27 H 6.664668 7.076422 6.362447 7.414416 5.789070 28 C 6.019779 5.964220 5.155330 6.217666 4.801367 29 H 5.576231 5.585205 4.431480 5.436730 3.985622 30 H 7.099361 7.029946 6.133126 7.165415 5.733107 16 17 18 19 20 16 C 0.000000 17 H 1.110736 0.000000 18 H 1.108096 1.770157 0.000000 19 C 5.117920 5.633340 5.876943 0.000000 20 H 5.891962 6.279382 6.657567 1.103118 0.000000 21 H 5.178393 5.631296 6.060303 1.101154 1.765424 22 C 5.820784 6.550271 6.397172 1.578546 2.213057 23 H 6.315096 7.066584 6.941249 2.195200 2.852597 24 H 6.715641 7.404379 7.249642 2.181960 2.291982 25 C 5.304490 6.201500 5.640018 2.680829 3.461212 26 H 4.859777 5.831322 5.196963 3.073870 4.049471 27 H 6.284938 7.220382 6.517406 3.578758 4.212413 28 C 4.629192 5.479157 4.787456 3.161087 3.786645 29 H 3.909593 4.854084 3.904241 3.815257 4.580431 30 H 5.507734 6.338906 5.519264 4.004013 4.446523 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 2.958309 1.104719 1.773371 0.000000 25 C 3.363562 1.562565 2.173504 2.176779 0.000000 26 H 3.451552 2.176148 2.376845 3.053346 1.105004 27 H 4.264229 2.175559 2.567505 2.378362 1.101914 28 C 4.034302 2.680522 3.577884 3.079006 1.581122 29 H 4.519581 3.472708 4.220545 4.059715 2.213159 30 H 4.963158 3.342274 4.252107 3.423738 2.231802 26 27 28 29 30 26 H 0.000000 27 H 1.776582 0.000000 28 C 2.179717 2.198575 0.000000 29 H 2.289524 2.836599 1.102560 0.000000 30 H 2.977733 2.350071 1.100403 1.772222 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): 1.7633725 0.6276349 0.5608805 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 413.5054205490 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000015 0.000181 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) = 0.672621369887E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=5.84D-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 0.000018775 -0.000160331 -0.000193890 2 6 -0.000019479 -0.000120284 -0.000041844 3 6 -0.000075670 -0.000079076 -0.000132585 4 1 -0.000011527 -0.000006477 -0.000008203 5 6 0.000096364 -0.000012039 0.000058659 6 1 -0.000000755 0.000008750 0.000010172 7 6 0.000115203 -0.000220119 -0.000394512 8 1 0.000032400 -0.000058076 -0.000092699 9 1 -0.000044279 -0.000059316 -0.000002406 10 6 0.000091901 0.000124616 0.000163514 11 1 0.000001527 0.000015739 0.000035730 12 1 0.000056290 -0.000000148 0.000006228 13 6 -0.000315216 0.000250146 0.000222159 14 1 -0.000003354 0.000040207 0.000055446 15 1 -0.000070638 0.000031355 0.000025951 16 6 -0.000133045 0.000059411 0.000003989 17 1 0.000005171 -0.000006989 0.000005524 18 1 -0.000017323 0.000013669 -0.000009095 19 6 -0.000135635 -0.000014506 0.000054704 20 1 -0.000012996 -0.000002347 0.000005415 21 1 -0.000020186 -0.000004996 0.000010760 22 6 -0.000112796 0.000148020 0.000006235 23 1 -0.000031525 0.000000668 0.000004397 24 1 -0.000017569 0.000036516 -0.000009539 25 6 0.000170057 0.000031091 0.000076100 26 1 0.000020295 -0.000014296 0.000004819 27 1 0.000018778 0.000015017 0.000015131 28 6 0.000318931 -0.000018235 0.000097766 29 1 0.000042470 -0.000013893 0.000006809 30 1 0.000033831 0.000015922 0.000015266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394512 RMS 0.000098384 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 = 0.043465014 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.99705 # 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 -0.508431 0.133871 0.457175 2 6 0 0.891668 0.162888 0.872228 3 6 0 -1.271347 -0.932255 0.777762 4 1 0 -0.868896 -1.759198 1.361819 5 6 0 1.685151 -0.957436 0.973971 6 1 0 2.528433 -0.998465 1.654518 7 6 0 -1.048164 1.305204 -0.323972 8 1 0 -0.746721 2.254108 0.165520 9 1 0 -0.563834 1.308427 -1.323141 10 6 0 -2.575547 1.280893 -0.486820 11 1 0 -2.877634 1.969196 -1.296855 12 1 0 -3.053573 1.660898 0.437031 13 6 0 -3.080478 -0.137566 -0.778281 14 1 0 -4.174266 -0.134006 -0.931308 15 1 0 -2.634473 -0.508584 -1.720930 16 6 0 -2.706223 -1.078259 0.376873 17 1 0 -3.349458 -0.870836 1.258398 18 1 0 -2.914902 -2.128247 0.090647 19 6 0 1.791856 1.345346 0.655661 20 1 0 2.418896 1.587020 1.530440 21 1 0 1.243266 2.265837 0.401590 22 6 0 2.700908 0.873297 -0.545388 23 1 0 2.720143 1.670789 -1.306636 24 1 0 3.731610 0.770661 -0.161366 25 6 0 2.310118 -0.462936 -1.255011 26 1 0 1.482749 -0.250129 -1.955880 27 1 0 3.170035 -0.797389 -1.857442 28 6 0 1.842188 -1.657474 -0.330836 29 1 0 0.915419 -2.099852 -0.732151 30 1 0 2.595771 -2.458697 -0.297929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460612 0.000000 3 C 1.349608 2.426293 0.000000 4 H 2.128855 2.652112 1.089460 0.000000 5 C 2.503963 1.376624 2.963109 2.704885 0.000000 6 H 3.455193 2.154001 3.900182 3.493743 1.084414 7 C 1.507821 2.549260 2.503967 3.502083 3.778254 8 H 2.153427 2.748991 3.286789 4.189591 4.108723 9 H 2.133583 2.872349 3.151987 4.088080 3.933039 10 C 2.545536 3.888254 2.863237 3.946172 5.029669 11 H 3.472487 4.709066 3.911855 5.000449 5.877145 12 H 2.968159 4.242447 3.164944 4.162343 5.440541 13 C 2.866261 4.311889 2.515104 3.478621 5.143324 14 H 3.929121 5.385589 3.461944 4.338795 6.216180 15 H 3.110778 4.428206 2.877684 3.766249 5.111077 16 C 2.511174 3.838052 1.496963 2.193072 4.433428 17 H 3.118145 4.382335 2.133852 2.636867 5.043380 18 H 3.323044 4.511113 2.145646 2.436845 4.828203 19 C 2.607372 1.501814 3.819108 4.149271 2.327125 20 H 3.439881 2.189480 4.531133 4.694165 2.705974 21 H 2.759857 2.183464 4.085655 4.645877 3.303388 22 C 3.442636 2.405757 4.559557 4.828144 2.586852 23 H 3.987084 3.219399 5.201206 5.636192 3.630419 24 H 4.331979 3.082690 5.367631 5.466712 2.909176 25 C 3.351414 2.632262 4.144794 4.316738 2.367166 26 H 3.151997 2.918587 3.939941 4.337586 3.020807 27 H 4.444750 3.682959 5.166078 5.253730 3.201155 28 C 3.058641 2.380035 3.383641 3.197718 1.489038 29 H 2.903681 2.773912 2.902596 2.772100 2.192818 30 H 4.114323 3.338554 4.294385 3.904867 2.168119 6 7 8 9 10 6 H 0.000000 7 C 4.691840 0.000000 8 H 4.850050 1.109454 0.000000 9 H 4.873431 1.110371 1.773096 0.000000 10 C 5.985935 1.536232 2.171934 2.178802 0.000000 11 H 6.836898 2.175855 2.600097 2.406445 1.105067 12 H 6.301848 2.174238 2.397328 3.069404 1.107436 13 C 6.174102 2.533433 3.472360 2.953178 1.533601 14 H 7.236019 3.494667 4.319049 3.907603 2.180691 15 H 6.187830 2.785263 3.841193 2.783399 2.174563 16 C 5.388912 2.986844 3.871561 3.629896 2.515679 17 H 5.892606 3.540480 4.211163 4.378725 2.876571 18 H 5.775119 3.930039 4.889953 4.397391 3.474315 19 C 2.652114 3.004497 2.740522 3.076735 4.514822 20 H 2.590777 3.941925 3.511288 4.137296 5.395138 21 H 3.725205 2.588418 2.003975 2.675246 4.042613 22 C 2.893584 3.780359 3.781293 3.384196 5.292499 23 H 3.991253 3.911447 3.811385 3.303950 5.372937 24 H 2.806221 4.812319 4.728945 4.482160 6.336125 25 C 2.966448 3.907840 4.329492 3.376681 5.244118 26 H 3.832550 3.389351 3.967628 2.649143 4.579512 27 H 3.575744 4.956372 5.361435 4.319921 6.261754 28 C 2.201558 4.139038 4.716915 3.945907 5.307985 29 H 3.084001 3.951794 4.746102 3.762157 4.865847 30 H 2.439029 5.238883 5.796341 5.022489 6.384570 11 12 13 14 15 11 H 0.000000 12 H 1.769848 0.000000 13 C 2.179108 2.170756 0.000000 14 H 2.497667 2.519918 1.104447 0.000000 15 H 2.525542 3.088542 1.106870 1.770529 0.000000 16 C 3.481053 2.761748 1.536017 2.181307 2.174960 17 H 3.849379 2.678035 2.181306 2.453169 3.085259 18 H 4.326152 3.807471 2.178362 2.570484 2.446172 19 C 5.099573 4.860613 5.291016 6.348351 5.355149 20 H 6.016052 5.581122 6.208663 7.245131 6.363921 21 H 4.467049 4.339359 5.085588 6.073345 5.219134 22 C 5.734617 5.890630 5.873713 6.959283 5.635405 23 H 5.605734 6.031275 6.098894 7.136598 5.795966 24 H 6.812336 6.869447 6.900000 7.994630 6.678002 25 C 5.729729 6.011894 5.421408 6.500786 4.966704 26 H 4.936867 5.473232 4.714069 5.750222 4.132011 27 H 6.674021 7.073972 6.377214 7.432130 5.813291 28 C 6.030145 5.964033 5.171359 6.235322 4.826262 29 H 5.591359 5.591344 4.451953 5.459772 4.013920 30 H 7.110714 7.030386 6.151275 7.186012 5.760497 16 17 18 19 20 16 C 0.000000 17 H 1.110793 0.000000 18 H 1.108128 1.770188 0.000000 19 C 5.117059 5.630973 5.876960 0.000000 20 H 5.890779 6.276063 6.657748 1.103098 0.000000 21 H 5.175138 5.627251 6.057642 1.101275 1.765559 22 C 5.822045 6.550006 6.399307 1.578519 2.213141 23 H 6.311649 7.062529 6.938213 2.195049 2.854254 24 H 6.719665 7.406197 7.255570 2.181843 2.291695 25 C 5.310871 6.205998 5.646671 2.681258 3.460186 26 H 4.865698 5.836701 5.201436 3.075911 4.050421 27 H 6.292969 7.226177 6.526307 3.578599 4.210387 28 C 4.639437 5.486132 4.798872 3.161113 3.784664 29 H 3.922993 4.864354 3.917800 3.816222 4.579605 30 H 5.520155 6.347378 5.534230 4.003292 4.443201 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 2.957080 1.104696 1.773397 0.000000 25 C 3.365814 1.562626 2.173377 2.176800 0.000000 26 H 3.456168 2.176117 2.375413 3.052813 1.105009 27 H 4.266030 2.175490 2.568597 2.377145 1.101925 28 C 4.035780 2.681089 3.577754 3.081311 1.581132 29 H 4.522399 3.473107 4.219573 4.061597 2.213157 30 H 4.963851 3.342824 4.252717 3.426008 2.231740 26 27 28 29 30 26 H 0.000000 27 H 1.776547 0.000000 28 C 2.179584 2.198511 0.000000 29 H 2.289291 2.836544 1.102566 0.000000 30 H 2.977481 2.349852 1.100422 1.772259 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): 1.7653575 0.6269915 0.5601331 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 413.4621992114 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000010 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) = 0.672090919361E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 0.000013129 -0.000133213 -0.000177356 2 6 -0.000020032 -0.000099312 -0.000045639 3 6 -0.000065690 -0.000062539 -0.000113119 4 1 -0.000009745 -0.000004393 -0.000006272 5 6 0.000073719 -0.000009234 0.000043305 6 1 -0.000002005 0.000007233 0.000008140 7 6 0.000087501 -0.000191822 -0.000360256 8 1 0.000023878 -0.000059667 -0.000087780 9 1 -0.000046098 -0.000052222 0.000005522 10 6 0.000078482 0.000106850 0.000152301 11 1 0.000001669 0.000012627 0.000034729 12 1 0.000052675 -0.000003364 0.000001626 13 6 -0.000283819 0.000218057 0.000206647 14 1 0.000001580 0.000034753 0.000051562 15 1 -0.000065359 0.000029968 0.000027908 16 6 -0.000115042 0.000046206 0.000003297 17 1 0.000005212 -0.000008378 0.000003546 18 1 -0.000013870 0.000012289 -0.000008606 19 6 -0.000116984 -0.000011041 0.000042224 20 1 -0.000012800 -0.000000981 0.000004996 21 1 -0.000017534 -0.000004350 0.000006763 22 6 -0.000073352 0.000119478 0.000022951 23 1 -0.000022223 0.000000943 0.000004525 24 1 -0.000013489 0.000029168 -0.000004195 25 6 0.000169183 0.000029355 0.000069801 26 1 0.000020912 -0.000010929 0.000003535 27 1 0.000018133 0.000012929 0.000014969 28 6 0.000268651 -0.000011052 0.000077571 29 1 0.000035731 -0.000010195 0.000004309 30 1 0.000027587 0.000012837 0.000012995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360256 RMS 0.000086742 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 = 0.051869564 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 = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 10.17240 # 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 -0.508104 0.130022 0.452412 2 6 0 0.890964 0.160380 0.870888 3 6 0 -1.273021 -0.934024 0.774823 4 1 0 -0.871869 -1.760768 1.360098 5 6 0 1.687034 -0.957735 0.975163 6 1 0 2.528615 -0.996226 1.657973 7 6 0 -1.045532 1.299287 -0.333493 8 1 0 -0.733117 2.250206 0.145188 9 1 0 -0.569608 1.290674 -1.336667 10 6 0 -2.574265 1.283746 -0.482720 11 1 0 -2.880048 1.975107 -1.288733 12 1 0 -3.041984 1.664316 0.446160 13 6 0 -3.088369 -0.131770 -0.772452 14 1 0 -4.183426 -0.122635 -0.916113 15 1 0 -2.652338 -0.502822 -1.719746 16 6 0 -2.709168 -1.077217 0.377217 17 1 0 -3.349122 -0.873423 1.262039 18 1 0 -2.919251 -2.125942 0.087273 19 6 0 1.788636 1.345182 0.656724 20 1 0 2.414583 1.587043 1.532205 21 1 0 1.237932 2.264811 0.403537 22 6 0 2.699221 0.876487 -0.544432 23 1 0 2.713915 1.673435 -1.306369 24 1 0 3.730632 0.779430 -0.160922 25 6 0 2.314991 -0.462240 -1.253060 26 1 0 1.488436 -0.253387 -1.956080 27 1 0 3.177533 -0.794100 -1.853185 28 6 0 1.849384 -1.657742 -0.328931 29 1 0 0.925032 -2.103719 -0.731851 30 1 0 2.605807 -2.456217 -0.293929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460629 0.000000 3 C 1.349534 2.426887 0.000000 4 H 2.128687 2.652870 1.089484 0.000000 5 C 2.505019 1.376511 2.966922 2.709433 0.000000 6 H 3.455933 2.153866 3.903365 3.498077 1.084421 7 C 1.507865 2.549051 2.503557 3.501764 3.778049 8 H 2.154111 2.744385 3.290480 4.193229 4.103276 9 H 2.133471 2.878217 3.146818 4.083529 3.936030 10 C 2.544517 3.886131 2.862369 3.945022 5.030739 11 H 3.473045 4.709324 3.912013 5.000586 5.880904 12 H 2.962202 4.232056 3.160478 4.156427 5.433103 13 C 2.868203 4.315206 2.516577 3.480557 5.151781 14 H 3.929973 5.387291 3.462380 4.339473 6.223875 15 H 3.117130 4.439168 2.882937 3.773319 5.128317 16 C 2.511526 3.838790 1.497035 2.192935 4.438289 17 H 3.119900 4.381789 2.133365 2.633207 5.045025 18 H 3.322097 4.512102 2.145569 2.438280 4.834348 19 C 2.606410 1.501811 3.818700 4.149693 2.327049 20 H 3.439617 2.189549 4.530765 4.694490 2.704722 21 H 2.758324 2.183445 4.083538 4.644519 3.303521 22 C 3.440616 2.405355 4.560382 4.830635 2.588061 23 H 3.982065 3.217597 5.198641 5.635748 3.630830 24 H 4.331835 3.084083 5.371041 5.472580 2.912854 25 C 3.351011 2.631855 4.148339 4.320978 2.367450 26 H 3.151826 2.918890 3.942935 4.340538 3.021213 27 H 4.444513 3.682390 5.170438 5.259020 3.201236 28 C 3.060122 2.379853 3.389904 3.204474 1.488968 29 H 2.906193 2.774180 2.910273 2.778978 2.192675 30 H 4.116078 3.338272 4.301698 3.913270 2.167991 6 7 8 9 10 6 H 0.000000 7 C 4.691465 0.000000 8 H 4.844247 1.109497 0.000000 9 H 4.878192 1.110377 1.772944 0.000000 10 C 5.984999 1.536077 2.172128 2.178973 0.000000 11 H 6.838533 2.175928 2.596367 2.410162 1.105053 12 H 6.291148 2.174149 2.400982 3.070949 1.107435 13 C 6.180999 2.532546 3.473195 2.947175 1.533600 14 H 7.241586 3.493950 4.319881 3.903075 2.180628 15 H 6.204410 2.784083 3.839342 2.775093 2.174431 16 C 5.392705 2.986732 3.876901 3.622433 2.516314 17 H 5.892336 3.545831 4.224677 4.377475 2.880618 18 H 5.781228 3.926839 4.892158 4.384255 3.474173 19 C 2.651841 3.002523 2.727631 3.088348 4.509657 20 H 2.588842 3.941577 3.503087 4.150139 5.388925 21 H 3.724759 2.586437 1.987961 2.691552 4.034945 22 C 2.895988 3.774444 3.760800 3.388868 5.289548 23 H 3.993588 3.901272 3.784404 3.305896 5.366107 24 H 2.811793 4.807471 4.709770 4.487294 6.333215 25 C 2.967303 3.904062 4.313168 3.376478 5.248496 26 H 3.833426 3.385938 3.952037 2.646382 4.586840 27 H 3.576336 4.952374 5.343638 4.319043 6.267280 28 C 2.201532 4.138186 4.708095 3.944643 5.314571 29 H 3.083712 3.952501 4.740814 3.757879 4.876685 30 H 2.438740 5.238096 5.787197 5.020931 6.391878 11 12 13 14 15 11 H 0.000000 12 H 1.769935 0.000000 13 C 2.179191 2.170965 0.000000 14 H 2.497632 2.520293 1.104479 0.000000 15 H 2.525422 3.088601 1.106873 1.770480 0.000000 16 C 3.481562 2.762521 1.536034 2.181139 2.174951 17 H 3.852349 2.683302 2.181100 2.450325 3.084460 18 H 4.325915 3.809189 2.178176 2.572579 2.443579 19 C 5.096883 4.845726 5.292363 6.347742 5.365164 20 H 6.011772 5.564134 6.208723 7.242306 6.373101 21 H 4.461554 4.322047 5.083643 6.068978 5.225162 22 C 5.734910 5.879062 5.879181 6.964713 5.650048 23 H 5.602120 6.016795 6.100027 7.138032 5.805485 24 H 6.811952 6.857105 6.906738 8.001022 6.694506 25 C 5.738498 6.008890 5.434748 6.516003 4.989369 26 H 4.949261 5.474764 4.728943 5.767898 4.155007 27 H 6.684415 7.072000 6.392823 7.450684 5.838668 28 C 6.040392 5.963414 5.187167 6.252690 4.851156 29 H 5.605852 5.596696 4.471869 5.482243 4.041829 30 H 7.121859 7.030225 6.168928 7.205998 5.787642 16 17 18 19 20 16 C 0.000000 17 H 1.110848 0.000000 18 H 1.108164 1.770218 0.000000 19 C 5.116286 5.628958 5.876834 0.000000 20 H 5.889406 6.272732 6.657618 1.103074 0.000000 21 H 5.171986 5.623753 6.054825 1.101406 1.765720 22 C 5.823836 6.550417 6.401629 1.578486 2.213217 23 H 6.309547 7.060002 6.936142 2.194910 2.855620 24 H 6.723671 7.408080 7.261111 2.181736 2.291485 25 C 5.317722 6.211036 5.653467 2.681623 3.459361 26 H 4.872663 5.843175 5.206674 3.077709 4.051304 27 H 6.301436 7.232436 6.535285 3.578437 4.208658 28 C 4.649306 5.492795 4.809607 3.161133 3.783108 29 H 3.935879 4.874178 3.930645 3.816920 4.578913 30 H 5.531820 6.355112 5.548032 4.002767 4.440640 21 22 23 24 25 21 H 0.000000 22 C 2.227432 0.000000 23 H 2.334958 1.102674 0.000000 24 H 2.956099 1.104676 1.773416 0.000000 25 C 3.367666 1.562682 2.173267 2.176821 0.000000 26 H 3.460038 2.176089 2.374146 3.052335 1.105011 27 H 4.267526 2.175425 2.569567 2.376061 1.101935 28 C 4.036930 2.681600 3.577645 3.083363 1.581148 29 H 4.524496 3.473399 4.218657 4.063238 2.213165 30 H 4.964437 3.343410 4.253322 3.428167 2.231692 26 27 28 29 30 26 H 0.000000 27 H 1.776516 0.000000 28 C 2.179475 2.198456 0.000000 29 H 2.289080 2.836592 1.102573 0.000000 30 H 2.977200 2.349634 1.100437 1.772297 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): 1.7675576 0.6262799 0.5593308 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 413.4147674446 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= -0.000005 0.000153 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) = 0.671625712826E-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 0.000007669 -0.000109391 -0.000160877 2 6 -0.000020187 -0.000081162 -0.000048889 3 6 -0.000056986 -0.000048641 -0.000096034 4 1 -0.000008126 -0.000002765 -0.000004868 5 6 0.000054615 -0.000006901 0.000029370 6 1 -0.000002993 0.000005968 0.000006250 7 6 0.000062017 -0.000164213 -0.000323546 8 1 0.000015808 -0.000060229 -0.000081671 9 1 -0.000046718 -0.000044911 0.000012674 10 6 0.000065905 0.000090409 0.000138566 11 1 0.000002000 0.000009674 0.000033000 12 1 0.000048631 -0.000005886 -0.000002881 13 6 -0.000253447 0.000187499 0.000190182 14 1 0.000006191 0.000029594 0.000047415 15 1 -0.000060011 0.000028337 0.000029690 16 6 -0.000099971 0.000036270 0.000004343 17 1 0.000005332 -0.000008913 0.000001807 18 1 -0.000011210 0.000011209 -0.000007616 19 6 -0.000100041 -0.000008279 0.000030706 20 1 -0.000012639 0.000000049 0.000004364 21 1 -0.000014946 -0.000003831 0.000003329 22 6 -0.000039218 0.000094322 0.000036396 23 1 -0.000014170 0.000001382 0.000004473 24 1 -0.000009829 0.000022680 0.000000326 25 6 0.000166661 0.000027290 0.000063391 26 1 0.000021201 -0.000008036 0.000002545 27 1 0.000017244 0.000011068 0.000014658 28 6 0.000225038 -0.000005577 0.000059718 29 1 0.000029918 -0.000007138 0.000002202 30 1 0.000022259 0.000010123 0.000010976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323546 RMS 0.000076108 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 = 0.061346587 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 10.34774 # 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 -0.507897 0.126350 0.447508 2 6 0 0.890164 0.158053 0.869247 3 6 0 -1.274683 -0.935642 0.771981 4 1 0 -0.874703 -1.762035 1.358603 5 6 0 1.688611 -0.957998 0.976088 6 1 0 2.528432 -0.994108 1.661204 7 6 0 -1.043294 1.293384 -0.343147 8 1 0 -0.720026 2.246204 0.124514 9 1 0 -0.576096 1.272979 -1.350244 10 6 0 -2.573237 1.286484 -0.478499 11 1 0 -2.882836 1.980882 -1.280413 12 1 0 -3.030481 1.667532 0.455384 13 6 0 -3.096438 -0.126086 -0.766327 14 1 0 -4.192687 -0.111466 -0.900363 15 1 0 -2.670605 -0.497053 -1.718286 16 6 0 -2.712059 -1.076320 0.377687 17 1 0 -3.348768 -0.876458 1.265809 18 1 0 -2.923292 -2.123783 0.083894 19 6 0 1.785488 1.345075 0.657568 20 1 0 2.409787 1.587484 1.534041 21 1 0 1.232759 2.263701 0.404552 22 6 0 2.698365 0.879379 -0.542962 23 1 0 2.709679 1.675845 -1.305477 24 1 0 3.730076 0.787226 -0.159092 25 6 0 2.320473 -0.461502 -1.251032 26 1 0 1.495159 -0.256127 -1.956529 27 1 0 3.185763 -0.791016 -1.848505 28 6 0 1.856294 -1.657901 -0.327310 29 1 0 0.934249 -2.106906 -0.732171 30 1 0 2.615105 -2.454023 -0.290122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460632 0.000000 3 C 1.349470 2.427384 0.000000 4 H 2.128530 2.653482 1.089511 0.000000 5 C 2.505964 1.376409 2.970398 2.713553 0.000000 6 H 3.456557 2.153739 3.906126 3.501801 1.084430 7 C 1.507897 2.548949 2.503120 3.501423 3.777884 8 H 2.154786 2.740021 3.294086 4.196770 4.098002 9 H 2.133383 2.884289 3.141635 4.079011 3.939286 10 C 2.543428 3.883932 2.861431 3.943784 5.031587 11 H 3.473519 4.709488 3.912108 5.000643 5.884465 12 H 2.956135 4.221525 3.155880 4.150315 5.425345 13 C 2.870133 4.318430 2.518048 3.482494 5.159920 14 H 3.930775 5.388835 3.462767 4.340084 6.231160 15 H 3.123556 4.450121 2.888320 3.780568 5.145375 16 C 2.511896 3.839443 1.497101 2.192779 4.442745 17 H 3.121824 4.381327 2.132885 2.629421 5.046362 18 H 3.321061 4.512871 2.145474 2.439767 4.839908 19 C 2.605577 1.501810 3.818299 4.149964 2.327012 20 H 3.439236 2.189629 4.530145 4.694457 2.703865 21 H 2.756810 2.183361 4.081429 4.643077 3.303604 22 C 3.439216 2.405044 4.561632 4.833202 2.589029 23 H 3.978277 3.216171 5.197195 5.635969 3.631150 24 H 4.331875 3.085197 5.374270 5.477784 2.915822 25 C 3.351162 2.631580 4.152413 4.325591 2.367661 26 H 3.152447 2.919345 3.946965 4.344434 3.021637 27 H 4.444813 3.681940 5.175272 5.264580 3.201198 28 C 3.061584 2.379674 3.396044 3.211152 1.488902 29 H 2.908412 2.774261 2.917827 2.786141 2.192533 30 H 4.117713 3.338038 4.308594 3.921211 2.167895 6 7 8 9 10 6 H 0.000000 7 C 4.691191 0.000000 8 H 4.838752 1.109538 0.000000 9 H 4.883298 1.110376 1.772793 0.000000 10 C 5.983850 1.535934 2.172344 2.179150 0.000000 11 H 6.839993 2.176013 2.592675 2.413929 1.105036 12 H 6.280116 2.174063 2.404691 3.072454 1.107433 13 C 6.187531 2.531675 3.474002 2.941168 1.533603 14 H 7.246664 3.493247 4.320690 3.898566 2.180563 15 H 6.220773 2.782951 3.837464 2.766847 2.174295 16 C 5.396011 2.986617 3.882198 3.614872 2.516977 17 H 5.891661 3.551361 4.238379 4.376245 2.884853 18 H 5.786655 3.923492 4.894161 4.370821 3.474010 19 C 2.651609 3.001018 2.715471 3.100578 4.504727 20 H 2.587444 3.941332 3.495198 4.163353 5.382513 21 H 3.724414 2.584761 1.972841 2.707913 4.027449 22 C 2.897789 3.769793 3.741542 3.395397 5.287691 23 H 3.995335 3.893220 3.759397 3.310683 5.361408 24 H 2.816128 4.803659 4.691744 4.494209 6.331117 25 C 2.967833 3.901130 4.297492 3.377629 5.253633 26 H 3.834092 3.383450 3.936934 2.644966 4.595222 27 H 3.576505 4.949318 5.326603 4.319713 6.273675 28 C 2.201495 4.137384 4.699320 3.943726 5.320997 29 H 3.083502 3.952719 4.734987 3.753236 4.886911 30 H 2.438552 5.237342 5.778162 5.019777 6.398888 11 12 13 14 15 11 H 0.000000 12 H 1.770022 0.000000 13 C 2.179271 2.171174 0.000000 14 H 2.497612 2.520637 1.104510 0.000000 15 H 2.525260 3.088654 1.106876 1.770426 0.000000 16 C 3.482089 2.763360 1.536054 2.180967 2.174942 17 H 3.855480 2.688862 2.180896 2.447389 3.083614 18 H 4.325649 3.810980 2.177992 2.574790 2.440892 19 C 5.094435 4.830985 5.293864 6.347224 5.375396 20 H 6.007310 5.546749 6.208585 7.239159 6.382265 21 H 4.456144 4.305023 5.081731 6.064627 5.231105 22 C 5.736458 5.868353 5.885626 6.971092 5.665845 23 H 5.600884 6.004177 6.103166 7.141517 5.817160 24 H 6.812693 6.845265 6.914056 8.007953 6.711869 25 C 5.748089 6.006443 5.448887 6.531979 5.013028 26 H 4.962679 5.477153 4.745129 5.786883 4.179521 27 H 6.695823 7.070647 6.409312 7.470093 5.865187 28 C 6.050496 5.962524 5.202763 6.269771 4.875982 29 H 5.619672 5.601407 4.491241 5.504139 4.069278 30 H 7.132770 7.029625 6.186095 7.225372 5.814474 16 17 18 19 20 16 C 0.000000 17 H 1.110901 0.000000 18 H 1.108202 1.770246 0.000000 19 C 5.115606 5.627233 5.876622 0.000000 20 H 5.887811 6.269283 6.657189 1.103048 0.000000 21 H 5.168952 5.620743 6.051909 1.101544 1.765901 22 C 5.826238 6.551522 6.404292 1.578445 2.213285 23 H 6.308939 7.059075 6.935264 2.194786 2.856677 24 H 6.727708 7.410008 7.266383 2.181640 2.291348 25 C 5.325140 6.216669 5.660590 2.681918 3.458750 26 H 4.880776 5.850803 5.212885 3.079227 4.052101 27 H 6.310439 7.239222 6.544538 3.578275 4.207258 28 C 4.658874 5.499214 4.819811 3.161149 3.781998 29 H 3.948349 4.883663 3.942952 3.817349 4.578367 30 H 5.542807 6.362185 5.560826 4.002440 4.438863 21 22 23 24 25 21 H 0.000000 22 C 2.227584 0.000000 23 H 2.334752 1.102686 0.000000 24 H 2.955379 1.104661 1.773431 0.000000 25 C 3.369096 1.562731 2.173177 2.176841 0.000000 26 H 3.463104 2.176063 2.373066 3.051921 1.105011 27 H 4.268698 2.175366 2.570397 2.375130 1.101944 28 C 4.037745 2.682048 3.577561 3.085126 1.581169 29 H 4.525865 3.473586 4.217824 4.064612 2.213185 30 H 4.964914 3.344014 4.253905 3.430164 2.231658 26 27 28 29 30 26 H 0.000000 27 H 1.776490 0.000000 28 C 2.179390 2.198411 0.000000 29 H 2.288898 2.836737 1.102581 0.000000 30 H 2.976901 2.349425 1.100448 1.772335 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): 1.7699792 0.6254882 0.5584641 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 413.3618925999 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.671220780401E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000002549 -0.000088672 -0.000144319 2 6 -0.000019832 -0.000065657 -0.000051244 3 6 -0.000049433 -0.000037062 -0.000081016 4 1 -0.000006673 -0.000001547 -0.000003872 5 6 0.000038827 -0.000005040 0.000017005 6 1 -0.000003745 0.000004919 0.000004516 7 6 0.000039253 -0.000137679 -0.000285238 8 1 0.000008480 -0.000059538 -0.000074518 9 1 -0.000046092 -0.000037595 0.000018692 10 6 0.000054171 0.000075265 0.000123059 11 1 0.000002393 0.000006987 0.000030624 12 1 0.000044196 -0.000007740 -0.000007006 13 6 -0.000223869 0.000158679 0.000172647 14 1 0.000010359 0.000024761 0.000042985 15 1 -0.000054529 0.000026477 0.000031120 16 6 -0.000087198 0.000029078 0.000006525 17 1 0.000005464 -0.000008737 0.000000334 18 1 -0.000009202 0.000010291 -0.000006273 19 6 -0.000084568 -0.000006189 0.000020341 20 1 -0.000012485 0.000000728 0.000003460 21 1 -0.000012397 -0.000003482 0.000000513 22 6 -0.000010894 0.000072590 0.000046433 23 1 -0.000007466 0.000001810 0.000004388 24 1 -0.000006832 0.000017096 0.000003895 25 6 0.000162103 0.000024888 0.000056930 26 1 0.000021192 -0.000005636 0.000001867 27 1 0.000016069 0.000009418 0.000014229 28 6 0.000187428 -0.000001578 0.000044224 29 1 0.000025001 -0.000004643 0.000000514 30 1 0.000017729 0.000007809 0.000009186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285238 RMS 0.000066373 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 = 0.071731884 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.52308 # 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 -0.507832 0.122861 0.442478 2 6 0 0.889261 0.155900 0.867272 3 6 0 -1.276342 -0.937117 0.769232 4 1 0 -0.877383 -1.763043 1.357260 5 6 0 1.689880 -0.958228 0.976715 6 1 0 2.527892 -0.992090 1.664182 7 6 0 -1.041501 1.287555 -0.352825 8 1 0 -0.707631 2.242126 0.103771 9 1 0 -0.583240 1.255570 -1.363710 10 6 0 -2.572498 1.289096 -0.474222 11 1 0 -2.885963 1.986443 -1.272038 12 1 0 -3.019219 1.670591 0.464554 13 6 0 -3.104663 -0.120559 -0.759929 14 1 0 -4.202014 -0.100576 -0.884158 15 1 0 -2.689176 -0.491367 -1.716514 16 6 0 -2.714930 -1.075530 0.378343 17 1 0 -3.348389 -0.879769 1.269759 18 1 0 -2.927144 -2.121741 0.080675 19 6 0 1.782417 1.345014 0.658163 20 1 0 2.404478 1.588336 1.535939 21 1 0 1.227774 2.262502 0.404584 22 6 0 2.698391 0.881962 -0.540966 23 1 0 2.707533 1.678025 -1.303946 24 1 0 3.729982 0.794009 -0.155817 25 6 0 2.326610 -0.460728 -1.248933 26 1 0 1.502968 -0.258340 -1.957236 27 1 0 3.194771 -0.788145 -1.843401 28 6 0 1.862950 -1.657966 -0.325994 29 1 0 0.943112 -2.109434 -0.733151 30 1 0 2.623702 -2.452130 -0.286506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460620 0.000000 3 C 1.349418 2.427784 0.000000 4 H 2.128385 2.653952 1.089541 0.000000 5 C 2.506811 1.376318 2.973545 2.717238 0.000000 6 H 3.457064 2.153615 3.908472 3.504920 1.084445 7 C 1.507920 2.548944 2.502664 3.501067 3.777785 8 H 2.155442 2.735934 3.297554 4.200170 4.092965 9 H 2.133316 2.890469 3.136513 4.074583 3.942787 10 C 2.542300 3.881689 2.860458 3.942499 5.032251 11 H 3.473905 4.709549 3.912144 5.000625 5.887811 12 H 2.950088 4.211019 3.151284 4.144180 5.417436 13 C 2.872032 4.321532 2.519496 3.484397 5.167714 14 H 3.931522 5.390210 3.463099 4.340613 6.238015 15 H 3.129981 4.460954 2.893739 3.787855 5.162129 16 C 2.512276 3.840008 1.497160 2.192609 4.446815 17 H 3.123847 4.380900 2.132415 2.625586 5.047394 18 H 3.319971 4.513461 2.145365 2.441282 4.844952 19 C 2.604884 1.501814 3.817914 4.150095 2.327007 20 H 3.438725 2.189719 4.529259 4.694068 2.703399 21 H 2.755328 2.183218 4.079354 4.641583 3.303631 22 C 3.438498 2.404839 4.563351 4.835853 2.589739 23 H 3.975816 3.215146 5.196951 5.636895 3.631372 24 H 4.332144 3.086032 5.377341 5.482310 2.918044 25 C 3.351942 2.631450 4.157067 4.330570 2.367792 26 H 3.153927 2.919944 3.952079 4.349262 3.022060 27 H 4.445722 3.681623 5.180627 5.270398 3.201043 28 C 3.063087 2.379509 3.402102 3.217733 1.488837 29 H 2.910409 2.774165 2.925313 2.793565 2.192391 30 H 4.119285 3.337861 4.315113 3.928665 2.167832 6 7 8 9 10 6 H 0.000000 7 C 4.691019 0.000000 8 H 4.833595 1.109574 0.000000 9 H 4.888686 1.110368 1.772644 0.000000 10 C 5.982521 1.535803 2.172573 2.179326 0.000000 11 H 6.841262 2.176107 2.589084 2.417667 1.105018 12 H 6.268924 2.173981 2.408373 3.073888 1.107429 13 C 6.193670 2.530841 3.474770 2.935278 1.533608 14 H 7.251238 3.492573 4.321455 3.894179 2.180495 15 H 6.236796 2.781914 3.835615 2.758845 2.174155 16 C 5.398845 2.986493 3.887349 3.607337 2.517659 17 H 5.890574 3.556937 4.251983 4.375029 2.889195 18 H 5.791461 3.920060 4.895928 4.357335 3.473830 19 C 2.651388 2.999985 2.704163 3.113247 4.500078 20 H 2.586556 3.941151 3.487660 4.176740 5.375927 21 H 3.724146 2.583370 1.958749 2.724068 4.020185 22 C 2.898934 3.766523 3.723804 3.403762 5.287011 23 H 3.996445 3.887461 3.736739 3.318317 5.358958 24 H 2.819143 4.800984 4.675130 4.502880 6.329909 25 C 2.968013 3.899189 4.282738 3.380249 5.259593 26 H 3.834517 3.382048 3.922604 2.645082 4.604705 27 H 3.576235 4.947358 5.310627 4.322064 6.281001 28 C 2.201440 4.136743 4.690768 3.943272 5.327320 29 H 3.083373 3.952578 4.728791 3.748414 4.896587 30 H 2.438459 5.236732 5.769414 5.019152 6.405662 11 12 13 14 15 11 H 0.000000 12 H 1.770106 0.000000 13 C 2.179345 2.171377 0.000000 14 H 2.497617 2.520925 1.104541 0.000000 15 H 2.525040 3.088697 1.106879 1.770370 0.000000 16 C 3.482627 2.764273 1.536075 2.180794 2.174933 17 H 3.858723 2.694632 2.180696 2.444417 3.082733 18 H 4.325356 3.812824 2.177811 2.577073 2.438162 19 C 5.092237 4.816554 5.295511 6.346802 5.385771 20 H 6.002666 5.529116 6.208218 7.235678 6.391317 21 H 4.450855 4.288462 5.079870 6.060330 5.236922 22 C 5.739282 5.858675 5.893083 6.978449 5.682766 23 H 5.602083 5.993608 6.108394 7.147131 5.831033 24 H 6.814586 6.834104 6.921977 8.015443 6.730049 25 C 5.758481 6.004702 5.463842 6.548718 5.037627 26 H 4.977073 5.480512 4.762645 5.807168 4.205510 27 H 6.708213 7.070057 6.426698 7.490349 5.892793 28 C 6.060437 5.961529 5.218151 6.286557 4.900648 29 H 5.632799 5.605636 4.510080 5.525453 4.096176 30 H 7.143432 7.028761 6.202783 7.244128 5.840907 16 17 18 19 20 16 C 0.000000 17 H 1.110952 0.000000 18 H 1.108242 1.770273 0.000000 19 C 5.115023 5.625733 5.876380 0.000000 20 H 5.885962 6.265610 6.656475 1.103021 0.000000 21 H 5.166049 5.618155 6.048955 1.101687 1.766096 22 C 5.829318 6.553317 6.407442 1.578397 2.213342 23 H 6.309934 7.059777 6.935775 2.194677 2.857417 24 H 6.731820 7.411959 7.271510 2.181555 2.291277 25 C 5.333211 6.222943 5.668223 2.682138 3.458357 26 H 4.890132 5.859635 5.220271 3.080446 4.052801 27 H 6.320071 7.246592 6.554264 3.578119 4.206205 28 C 4.668223 5.505458 4.829644 3.161161 3.781338 29 H 3.960511 4.892924 3.954913 3.817512 4.577975 30 H 5.553202 6.368685 5.572779 4.002307 4.437874 21 22 23 24 25 21 H 0.000000 22 C 2.227705 0.000000 23 H 2.334603 1.102696 0.000000 24 H 2.954922 1.104652 1.773439 0.000000 25 C 3.370095 1.562771 2.173107 2.176860 0.000000 26 H 3.465338 2.176039 2.372188 3.051580 1.105007 27 H 4.269538 2.175313 2.571072 2.374364 1.101951 28 C 4.038225 2.682426 3.577506 3.086576 1.581194 29 H 4.526510 3.473671 4.217089 4.065703 2.213217 30 H 4.965277 3.344622 4.254456 3.431961 2.231639 26 27 28 29 30 26 H 0.000000 27 H 1.776471 0.000000 28 C 2.179332 2.198376 0.000000 29 H 2.288749 2.836975 1.102589 0.000000 30 H 2.976591 2.349231 1.100455 1.772376 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): 1.7726232 0.6246064 0.5575247 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 413.3024358061 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.670871539336E-01 A.U. after 12 cycles NFock= 11 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=8.79D-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 -0.000002023 -0.000070821 -0.000127598 2 6 -0.000018883 -0.000052549 -0.000052336 3 6 -0.000042851 -0.000027474 -0.000067735 4 1 -0.000005386 -0.000000684 -0.000003171 5 6 0.000026114 -0.000003623 0.000006383 6 1 -0.000004277 0.000004040 0.000002949 7 6 0.000019707 -0.000112635 -0.000246320 8 1 0.000002144 -0.000057496 -0.000066565 9 1 -0.000044263 -0.000030508 0.000023328 10 6 0.000043408 0.000061420 0.000106563 11 1 0.000002749 0.000004646 0.000027732 12 1 0.000039460 -0.000008978 -0.000010513 13 6 -0.000194924 0.000131823 0.000154030 14 1 0.000013952 0.000020285 0.000038284 15 1 -0.000048874 0.000024411 0.000032021 16 6 -0.000076061 0.000024034 0.000009183 17 1 0.000005546 -0.000008023 -0.000000865 18 1 -0.000007691 0.000009412 -0.000004745 19 6 -0.000070329 -0.000004680 0.000011328 20 1 -0.000012310 0.000001058 0.000002245 21 1 -0.000009879 -0.000003329 -0.000001650 22 6 0.000011250 0.000054265 0.000052998 23 1 -0.000002173 0.000002071 0.000004400 24 1 -0.000004710 0.000012436 0.000006415 25 6 0.000155081 0.000022182 0.000050473 26 1 0.000020903 -0.000003729 0.000001515 27 1 0.000014560 0.000007967 0.000013708 28 6 0.000154977 0.000001209 0.000031086 29 1 0.000020908 -0.000002631 -0.000000741 30 1 0.000013875 0.000005900 0.000007597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246320 RMS 0.000057421 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 = 0.082875202 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.69840 # 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 -0.507930 0.119559 0.437344 2 6 0 0.888249 0.153912 0.864937 3 6 0 -1.278010 -0.938457 0.766576 4 1 0 -0.879897 -1.763835 1.356003 5 6 0 1.690848 -0.958430 0.977019 6 1 0 2.527003 -0.990153 1.666878 7 6 0 -1.040192 1.281861 -0.362415 8 1 0 -0.696088 2.238010 0.083228 9 1 0 -0.590962 1.238663 -1.376916 10 6 0 -2.572079 1.291571 -0.469950 11 1 0 -2.889396 1.991724 -1.263750 12 1 0 -3.008348 1.673530 0.473535 13 6 0 -3.113010 -0.115229 -0.753291 14 1 0 -4.211359 -0.090045 -0.867626 15 1 0 -2.707924 -0.485850 -1.714401 16 6 0 -2.717809 -1.074806 0.379236 17 1 0 -3.347980 -0.883176 1.273933 18 1 0 -2.930919 -2.119791 0.077776 19 6 0 1.779425 1.344987 0.658489 20 1 0 2.398647 1.589578 1.537884 21 1 0 1.223002 2.261210 0.403608 22 6 0 2.699321 0.884229 -0.538446 23 1 0 2.707513 1.679982 -1.301775 24 1 0 3.730371 0.799769 -0.151085 25 6 0 2.333431 -0.459928 -1.246769 26 1 0 1.511891 -0.260036 -1.958206 27 1 0 3.204588 -0.785494 -1.837873 28 6 0 1.869381 -1.657952 -0.324995 29 1 0 0.951659 -2.111333 -0.734815 30 1 0 2.631640 -2.450549 -0.283083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460592 0.000000 3 C 1.349375 2.428090 0.000000 4 H 2.128254 2.654287 1.089572 0.000000 5 C 2.507576 1.376240 2.976374 2.720485 0.000000 6 H 3.457460 2.153488 3.910414 3.507448 1.084466 7 C 1.507933 2.549028 2.502197 3.500702 3.777773 8 H 2.156069 2.732152 3.300839 4.203392 4.088222 9 H 2.133267 2.896662 3.131524 4.070297 3.946502 10 C 2.541162 3.879440 2.859482 3.941204 5.032770 11 H 3.474205 4.709507 3.912128 5.000541 5.890933 12 H 2.944186 4.200702 3.146811 4.138180 5.409543 13 C 2.873879 4.324485 2.520898 3.486233 5.175134 14 H 3.932209 5.391408 3.463373 4.341052 6.244426 15 H 3.136320 4.471548 2.899096 3.795038 5.178443 16 C 2.512658 3.840482 1.497212 2.192431 4.450522 17 H 3.125899 4.380464 2.131958 2.621780 5.048130 18 H 3.318863 4.513911 2.145251 2.442797 4.849549 19 C 2.604337 1.501824 3.817553 4.150096 2.327024 20 H 3.438072 2.189817 4.528100 4.693326 2.703312 21 H 2.753894 2.183022 4.077337 4.640067 3.303598 22 C 3.438509 2.404751 4.565570 4.838592 2.590182 23 H 3.974736 3.214537 5.197951 5.638543 3.631491 24 H 4.332681 3.086598 5.380280 5.486160 2.919509 25 C 3.353413 2.631474 4.162338 4.335906 2.367837 26 H 3.156331 2.920687 3.958313 4.355002 3.022469 27 H 4.447306 3.681453 5.186545 5.276459 3.200770 28 C 3.064688 2.379372 3.408119 3.224205 1.488773 29 H 2.912256 2.773908 2.932787 2.801227 2.192250 30 H 4.120846 3.337751 4.321293 3.935616 2.167801 6 7 8 9 10 6 H 0.000000 7 C 4.690944 0.000000 8 H 4.828799 1.109606 0.000000 9 H 4.894283 1.110354 1.772503 0.000000 10 C 5.981048 1.535688 2.172808 2.179498 0.000000 11 H 6.842335 2.176204 2.585653 2.421303 1.104999 12 H 6.257746 2.173904 2.411954 3.075229 1.107424 13 C 6.199392 2.530063 3.475487 2.929617 1.533615 14 H 7.255303 3.491943 4.322162 3.890002 2.180423 15 H 6.252346 2.781007 3.833845 2.751249 2.174014 16 C 5.401226 2.986356 3.892264 3.599956 2.518351 17 H 5.889081 3.562430 4.265220 4.373825 2.893557 18 H 5.795708 3.916612 4.897440 4.344046 3.473638 19 C 2.651151 2.999412 2.693804 3.126166 4.495755 20 H 2.586142 3.940995 3.480499 4.190103 5.369202 21 H 3.723927 2.582240 1.945788 2.739769 4.013221 22 C 2.899389 3.764711 3.707830 3.413886 5.287558 23 H 3.996887 3.884094 3.716737 3.328716 5.358814 24 H 2.820799 4.799514 4.660148 4.513225 6.329646 25 C 2.967819 3.898364 4.269162 3.384409 5.266424 26 H 3.834678 3.381881 3.909329 2.646882 4.615322 27 H 3.575512 4.946624 5.295987 4.326187 6.289300 28 C 2.201359 4.136364 4.682606 3.943374 5.333598 29 H 3.083323 3.952204 4.722398 3.743587 4.905776 30 H 2.438453 5.236366 5.761123 5.019155 6.412260 11 12 13 14 15 11 H 0.000000 12 H 1.770185 0.000000 13 C 2.179409 2.171571 0.000000 14 H 2.497652 2.521140 1.104571 0.000000 15 H 2.524756 3.088729 1.106882 1.770312 0.000000 16 C 3.483167 2.765259 1.536096 2.180621 2.174922 17 H 3.862018 2.700506 2.180503 2.441466 3.081831 18 H 4.325040 3.814696 2.177636 2.579375 2.435445 19 C 5.090301 4.802595 5.297290 6.346482 5.396191 20 H 5.997856 5.511396 6.207594 7.231860 6.400143 21 H 4.445731 4.272538 5.078078 6.056130 5.242564 22 C 5.743376 5.850178 5.901547 6.986777 5.700727 23 H 5.605713 5.985218 6.115726 7.154877 5.847055 24 H 6.817631 6.823778 6.930493 8.023482 6.748956 25 C 5.769645 6.003807 5.479604 6.566189 5.063064 26 H 4.992396 5.484943 4.781474 5.828709 4.232880 27 H 6.721547 7.070360 6.444969 7.511411 5.921388 28 C 6.070202 5.960593 5.233321 6.303029 4.925037 29 H 5.645224 5.609542 4.528389 5.546169 4.122418 30 H 7.153834 7.027800 6.218989 7.262252 5.866827 16 17 18 19 20 16 C 0.000000 17 H 1.111000 0.000000 18 H 1.108281 1.770296 0.000000 19 C 5.114538 5.624390 5.876160 0.000000 20 H 5.883837 6.261622 6.655495 1.102994 0.000000 21 H 5.163292 5.615915 6.046023 1.101832 1.766299 22 C 5.833117 6.555782 6.411198 1.578341 2.213384 23 H 6.312589 7.062085 6.937820 2.194585 2.857837 24 H 6.736044 7.413908 7.276605 2.181482 2.291267 25 C 5.342003 6.229889 5.676526 2.682285 3.458182 26 H 4.900801 5.869700 5.229003 3.081358 4.053400 27 H 6.330408 7.254587 6.564641 3.577970 4.205502 28 C 4.677426 5.511598 4.839256 3.161167 3.781123 29 H 3.972467 4.902075 3.966710 3.817413 4.577737 30 H 5.563087 6.374701 5.584056 4.002365 4.437661 21 22 23 24 25 21 H 0.000000 22 C 2.227792 0.000000 23 H 2.334508 1.102706 0.000000 24 H 2.954723 1.104647 1.773443 0.000000 25 C 3.370665 1.562803 2.173057 2.176878 0.000000 26 H 3.466741 2.176017 2.371515 3.051315 1.105001 27 H 4.270049 2.175266 2.571586 2.373765 1.101958 28 C 4.038378 2.682731 3.577480 3.087704 1.581225 29 H 4.526451 3.473654 4.216460 4.066509 2.213263 30 H 4.965529 3.345226 4.254971 3.433540 2.231635 26 27 28 29 30 26 H 0.000000 27 H 1.776460 0.000000 28 C 2.179299 2.198354 0.000000 29 H 2.288634 2.837301 1.102597 0.000000 30 H 2.976277 2.349054 1.100457 1.772418 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): 1.7754837 0.6236275 0.5565076 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 413.2355071662 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.chk" B after Tr= 0.000017 0.000121 0.000200 Rot= 1.000000 0.000039 -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) = 0.670573828792E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=9.63D-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 -0.000005843 -0.000055578 -0.000110718 2 6 -0.000017267 -0.000041536 -0.000051790 3 6 -0.000037014 -0.000019571 -0.000055908 4 1 -0.000004273 -0.000000101 -0.000002644 5 6 0.000016218 -0.000002583 -0.000002329 6 1 -0.000004602 0.000003292 0.000001568 7 6 0.000003784 -0.000089473 -0.000207834 8 1 -0.000003024 -0.000054192 -0.000058116 9 1 -0.000041368 -0.000023854 0.000026492 10 6 0.000033867 0.000048896 0.000089819 11 1 0.000003025 0.000002695 0.000024495 12 1 0.000034563 -0.000009674 -0.000013258 13 6 -0.000166542 0.000107149 0.000134448 14 1 0.000016855 0.000016209 0.000033361 15 1 -0.000043053 0.000022173 0.000032248 16 6 -0.000065928 0.000020501 0.000011649 17 1 0.000005537 -0.000006952 -0.000001807 18 1 -0.000006521 0.000008493 -0.000003201 19 6 -0.000057128 -0.000003627 0.000003841 20 1 -0.000012072 0.000001059 0.000000720 21 1 -0.000007395 -0.000003377 -0.000003145 22 6 0.000027010 0.000039260 0.000056106 23 1 0.000001693 0.000002054 0.000004597 24 1 -0.000003593 0.000008683 0.000007834 25 6 0.000145155 0.000019251 0.000044059 26 1 0.000020339 -0.000002295 0.000001500 27 1 0.000012669 0.000006702 0.000013113 28 6 0.000126793 0.000003037 0.000020277 29 1 0.000017541 -0.000001027 -0.000001553 30 1 0.000010574 0.000004388 0.000006176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207834 RMS 0.000049128 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 = 0.094755473 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.87373 # 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 -0.508204 0.116450 0.432134 2 6 0 0.887128 0.152077 0.862232 3 6 0 -1.279694 -0.939667 0.764017 4 1 0 -0.882242 -1.764450 1.354780 5 6 0 1.691525 -0.958612 0.976981 6 1 0 2.525785 -0.988285 1.669269 7 6 0 -1.039388 1.276358 -0.371817 8 1 0 -0.685521 2.233898 0.063133 9 1 0 -0.599167 1.222446 -1.389727 10 6 0 -2.572001 1.293900 -0.465740 11 1 0 -2.893102 1.996668 -1.255671 12 1 0 -2.998002 1.676378 0.482210 13 6 0 -3.121432 -0.110136 -0.746462 14 1 0 -4.220666 -0.079949 -0.850920 15 1 0 -2.726699 -0.480582 -1.711939 16 6 0 -2.720718 -1.074113 0.380406 17 1 0 -3.347541 -0.886514 1.278360 18 1 0 -2.934712 -2.117910 0.075339 19 6 0 1.776518 1.344982 0.658535 20 1 0 2.392306 1.591178 1.539858 21 1 0 1.218467 2.259823 0.401635 22 6 0 2.701143 0.886183 -0.535421 23 1 0 2.709577 1.681725 -1.298982 24 1 0 3.731240 0.804529 -0.144935 25 6 0 2.340942 -0.459112 -1.244548 26 1 0 1.521932 -0.261240 -1.959444 27 1 0 3.215222 -0.783068 -1.831926 28 6 0 1.875612 -1.657876 -0.324322 29 1 0 0.959923 -2.112639 -0.737171 30 1 0 2.638956 -2.449287 -0.279851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460549 0.000000 3 C 1.349344 2.428306 0.000000 4 H 2.128137 2.654496 1.089604 0.000000 5 C 2.508271 1.376173 2.978902 2.723304 0.000000 6 H 3.457750 2.153354 3.911971 3.509413 1.084496 7 C 1.507939 2.549185 2.501726 3.500335 3.777861 8 H 2.156661 2.728692 3.303906 4.206404 4.083819 9 H 2.133232 2.902771 3.126734 4.066202 3.950391 10 C 2.540044 3.877220 2.858528 3.939934 5.033180 11 H 3.474427 4.709370 3.912070 5.000402 5.893829 12 H 2.938533 4.190721 3.142561 4.132447 5.401818 13 C 2.875655 4.327263 2.522235 3.487972 5.182154 14 H 3.932833 5.392428 3.463590 4.341398 6.250382 15 H 3.142486 4.481781 2.904298 3.801988 5.194181 16 C 2.513033 3.840865 1.497258 2.192251 4.453889 17 H 3.127918 4.379983 2.131517 2.618074 5.048585 18 H 3.317773 4.514256 2.145139 2.444288 4.853762 19 C 2.603940 1.501842 3.817222 4.149979 2.327053 20 H 3.437271 2.189920 4.526664 4.692244 2.703581 21 H 2.752520 2.182779 4.075397 4.638559 3.303502 22 C 3.439267 2.404786 4.568296 4.841421 2.590359 23 H 3.975042 3.214341 5.200187 5.640899 3.631503 24 H 4.333515 3.086917 5.383111 5.489355 2.920240 25 C 3.355618 2.631663 4.168246 4.341582 2.367791 26 H 3.159707 2.921585 3.965679 4.361625 3.022860 27 H 4.449607 3.681441 5.193045 5.282747 3.200379 28 C 3.066437 2.379273 3.414127 3.230557 1.488707 29 H 2.914020 2.773504 2.940291 2.809104 2.192108 30 H 4.122444 3.337716 4.327174 3.942062 2.167802 6 7 8 9 10 6 H 0.000000 7 C 4.690959 0.000000 8 H 4.824378 1.109633 0.000000 9 H 4.900012 1.110335 1.772370 0.000000 10 C 5.979469 1.535588 2.173042 2.179663 0.000000 11 H 6.843212 2.176304 2.582428 2.424774 1.104980 12 H 6.246740 2.173832 2.415372 3.076461 1.107418 13 C 6.204673 2.529354 3.476148 2.924275 1.533622 14 H 7.258859 3.491366 4.322804 3.886104 2.180349 15 H 6.267290 2.780249 3.832191 2.744179 2.173875 16 C 5.403177 2.986205 3.896874 3.592844 2.519040 17 H 5.887200 3.567726 4.277861 4.372637 2.897852 18 H 5.799457 3.913216 4.898698 4.331186 3.473438 19 C 2.650871 2.999277 2.684457 3.139151 4.491795 20 H 2.586154 3.940829 3.473733 4.203254 5.362382 21 H 3.723732 2.581344 1.934018 2.754800 4.006618 22 C 2.899145 3.764382 3.693791 3.425632 5.289341 23 H 3.996654 3.883130 3.699587 3.341700 5.360948 24 H 2.821106 4.799270 4.646952 4.525107 6.330343 25 C 2.967241 3.898737 4.256972 3.390127 5.274145 26 H 3.834563 3.383065 3.897355 2.650464 4.627083 27 H 3.574325 4.947208 5.282909 4.332112 6.298588 28 C 2.201245 4.136328 4.674978 3.944093 5.339872 29 H 3.083350 3.951712 4.715968 3.738901 4.914536 30 H 2.438525 5.236325 5.753434 5.019849 6.418728 11 12 13 14 15 11 H 0.000000 12 H 1.770260 0.000000 13 C 2.179462 2.171751 0.000000 14 H 2.497717 2.521275 1.104599 0.000000 15 H 2.524408 3.088749 1.106883 1.770254 0.000000 16 C 3.483699 2.766306 1.536116 2.180452 2.174908 17 H 3.865303 2.706371 2.180319 2.438591 3.080927 18 H 4.324705 3.816565 2.177470 2.581651 2.432792 19 C 5.088637 4.789254 5.299179 6.346267 5.406551 20 H 5.992907 5.493751 6.206693 7.227717 6.408634 21 H 4.440823 4.257406 5.076372 6.052074 5.247985 22 C 5.748696 5.842964 5.910970 6.996027 5.719590 23 H 5.611691 5.979058 6.125089 7.164672 5.865083 24 H 6.821791 6.814406 6.939565 8.032032 6.768456 25 C 5.781539 6.003860 5.496127 6.584331 5.089195 26 H 5.008589 5.490523 4.801561 5.851421 4.261483 27 H 6.735772 7.071651 6.464074 7.533205 5.950826 28 C 6.079781 5.959853 5.248252 6.319159 4.949017 29 H 5.656947 5.613262 4.546159 5.566262 4.147887 30 H 7.163965 7.026887 6.234695 7.279718 5.892108 16 17 18 19 20 16 C 0.000000 17 H 1.111045 0.000000 18 H 1.108319 1.770317 0.000000 19 C 5.114148 5.623143 5.876005 0.000000 20 H 5.881421 6.257250 6.654267 1.102968 0.000000 21 H 5.160693 5.613956 6.043171 1.101977 1.766504 22 C 5.837642 6.558874 6.415643 1.578277 2.213409 23 H 6.316889 7.065919 6.941469 2.194509 2.857949 24 H 6.740404 7.415830 7.281765 2.181420 2.291307 25 C 5.351551 6.237514 5.685617 2.682360 3.458214 26 H 4.912813 5.880995 5.239203 3.081975 4.053901 27 H 6.341490 7.263225 6.575801 3.577829 4.205134 28 C 4.686541 5.517691 4.848771 3.161167 3.781334 29 H 3.984298 4.911211 3.978491 3.817062 4.577645 30 H 5.572535 6.380315 5.594797 4.002604 4.438190 21 22 23 24 25 21 H 0.000000 22 C 2.227844 0.000000 23 H 2.334461 1.102716 0.000000 24 H 2.954767 1.104648 1.773441 0.000000 25 C 3.370828 1.562826 2.173025 2.176894 0.000000 26 H 3.467354 2.175996 2.371038 3.051122 1.104992 27 H 4.270247 2.175225 2.571946 2.373326 1.101964 28 C 4.038219 2.682965 3.577484 3.088523 1.581260 29 H 4.525720 3.473540 4.215936 4.067039 2.213322 30 H 4.965674 3.345825 4.255452 3.434909 2.231646 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179290 2.198343 0.000000 29 H 2.288555 2.837714 1.102606 0.000000 30 H 2.975957 2.348894 1.100456 1.772463 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): 1.7785469 0.6225496 0.5554117 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 413.1606110893 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Extension\IRC.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) = 0.670323995606E-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 -0.000008726 -0.000042597 -0.000093707 2 6 -0.000014880 -0.000032378 -0.000049400 3 6 -0.000031686 -0.000013100 -0.000045324 4 1 -0.000003309 0.000000249 -0.000002222 5 6 0.000008857 -0.000001925 -0.000008894 6 1 -0.000004741 0.000002650 0.000000362 7 6 -0.000008246 -0.000068479 -0.000170722 8 1 -0.000006970 -0.000049861 -0.000049534 9 1 -0.000037631 -0.000017825 0.000028269 10 6 0.000025860 0.000037728 0.000073444 11 1 0.000003215 0.000001130 0.000021097 12 1 0.000029673 -0.000009931 -0.000015206 13 6 -0.000138723 0.000084846 0.000114119 14 1 0.000019013 0.000012553 0.000028310 15 1 -0.000037121 0.000019821 0.000031727 16 6 -0.000056296 0.000017914 0.000013327 17 1 0.000005415 -0.000005709 -0.000002543 18 1 -0.000005540 0.000007497 -0.000001783 19 6 -0.000044855 -0.000002844 -0.000001952 20 1 -0.000011729 0.000000772 -0.000001077 21 1 -0.000004964 -0.000003596 -0.000003983 22 6 0.000036393 0.000027383 0.000055855 23 1 0.000004159 0.000001715 0.000005000 24 1 -0.000003492 0.000005780 0.000008166 25 6 0.000131953 0.000016191 0.000037683 26 1 0.000019496 -0.000001302 0.000001821 27 1 0.000010347 0.000005623 0.000012445 28 6 0.000102012 0.000004198 0.000011739 29 1 0.000014786 0.000000237 -0.000001922 30 1 0.000007733 0.000003256 0.000004901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170722 RMS 0.000041366 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 = 0.107759750 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 11.04906 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001294 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 -11.04906 2 -0.02331 -10.87373 3 -0.02328 -10.69840 4 -0.02324 -10.52308 5 -0.02320 -10.34774 6 -0.02316 -10.17240 7 -0.02310 -9.99705 8 -0.02304 -9.82170 9 -0.02298 -9.64634 10 -0.02290 -9.47098 11 -0.02281 -9.29562 12 -0.02272 -9.12024 13 -0.02262 -8.94487 14 -0.02250 -8.76948 15 -0.02237 -8.59409 16 -0.02224 -8.41870 17 -0.02209 -8.24331 18 -0.02192 -8.06791 19 -0.02175 -7.89251 20 -0.02156 -7.71711 21 -0.02135 -7.54171 22 -0.02113 -7.36630 23 -0.02090 -7.19090 24 -0.02066 -7.01549 25 -0.02040 -6.84008 26 -0.02012 -6.66467 27 -0.01983 -6.48927 28 -0.01953 -6.31386 29 -0.01921 -6.13845 30 -0.01888 -5.96304 31 -0.01853 -5.78763 32 -0.01816 -5.61222 33 -0.01779 -5.43681 34 -0.01740 -5.26141 35 -0.01699 -5.08600 36 -0.01657 -4.91059 37 -0.01613 -4.73518 38 -0.01568 -4.55977 39 -0.01522 -4.38437 40 -0.01474 -4.20896 41 -0.01425 -4.03356 42 -0.01374 -3.85815 43 -0.01322 -3.68275 44 -0.01269 -3.50735 45 -0.01214 -3.33195 46 -0.01158 -3.15656 47 -0.01100 -2.98117 48 -0.01040 -2.80580 49 -0.00979 -2.63043 50 -0.00916 -2.45507 51 -0.00850 -2.27972 52 -0.00782 -2.10438 53 -0.00711 -1.92904 54 -0.00638 -1.75370 55 -0.00562 -1.57836 56 -0.00483 -1.40301 57 -0.00403 -1.22765 58 -0.00322 -1.05229 59 -0.00244 -0.87692 60 -0.00169 -0.70154 61 -0.00103 -0.52617 62 -0.00049 -0.35079 63 -0.00013 -0.17542 64 0.00000 0.00000 65 -0.00015 0.17542 66 -0.00064 0.35080 67 -0.00148 0.52618 68 -0.00271 0.70158 69 -0.00430 0.87697 70 -0.00624 1.05237 71 -0.00850 1.22776 72 -0.01102 1.40316 73 -0.01376 1.57855 74 -0.01667 1.75395 75 -0.01972 1.92934 76 -0.02286 2.10474 77 -0.02606 2.28013 78 -0.02926 2.45553 79 -0.03245 2.63092 80 -0.03557 2.80632 81 -0.03860 2.98171 82 -0.04150 3.15709 83 -0.04423 3.33247 84 -0.04677 3.50784 85 -0.04908 3.68318 86 -0.05114 3.85848 87 -0.05297 4.03373 88 -0.05457 4.20891 89 -0.05597 4.38406 90 -0.05721 4.55921 91 -0.05834 4.73441 92 -0.05938 4.90968 93 -0.06036 5.08499 94 -0.06128 5.26033 95 -0.06216 5.43569 96 -0.06300 5.61107 97 -0.06381 5.78645 98 -0.06458 5.96184 99 -0.06533 6.13723 100 -0.06604 6.31263 101 -0.06673 6.48803 102 -0.06739 6.66343 103 -0.06803 6.83883 104 -0.06864 7.01423 105 -0.06922 7.18963 106 -0.06978 7.36504 107 -0.07032 7.54044 108 -0.07084 7.71584 109 -0.07133 7.89124 110 -0.07180 8.06664 111 -0.07225 8.24204 112 -0.07269 8.41743 113 -0.07310 8.59283 114 -0.07349 8.76823 115 -0.07387 8.94362 116 -0.07423 9.11902 117 -0.07458 9.29441 118 -0.07490 9.46981 119 -0.07522 9.64520 120 -0.07552 9.82060 121 -0.07581 9.99600 122 -0.07608 10.17139 123 -0.07634 10.34679 124 -0.07659 10.52218 125 -0.07683 10.69758 126 -0.07706 10.87298 127 -0.07727 11.04838 128 -0.07748 11.22378 129 -0.07767 11.39918 130 -0.07786 11.57459 131 -0.07803 11.74999 132 -0.07819 11.92540 133 -0.07835 12.10080 134 -0.07849 12.27621 135 -0.07863 12.45161 136 -0.07875 12.62702 137 -0.07886 12.80243 138 -0.07897 12.97784 139 -0.07906 13.15325 140 -0.07915 13.32865 141 -0.07923 13.50406 142 -0.07929 13.67946 143 -0.07935 13.85486 144 -0.07940 14.03024 145 -0.07944 14.20560 146 -0.07947 14.38089 147 -0.07949 14.55601 -------------------------------------------------------------------------- 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 -0.508204 0.116450 0.432134 2 6 0 0.887128 0.152077 0.862232 3 6 0 -1.279694 -0.939667 0.764017 4 1 0 -0.882242 -1.764450 1.354780 5 6 0 1.691525 -0.958612 0.976981 6 1 0 2.525785 -0.988285 1.669269 7 6 0 -1.039388 1.276358 -0.371817 8 1 0 -0.685521 2.233898 0.063133 9 1 0 -0.599167 1.222446 -1.389727 10 6 0 -2.572001 1.293900 -0.465740 11 1 0 -2.893102 1.996668 -1.255671 12 1 0 -2.998002 1.676378 0.482210 13 6 0 -3.121432 -0.110136 -0.746462 14 1 0 -4.220666 -0.079949 -0.850920 15 1 0 -2.726699 -0.480582 -1.711939 16 6 0 -2.720718 -1.074113 0.380406 17 1 0 -3.347541 -0.886514 1.278360 18 1 0 -2.934712 -2.117910 0.075339 19 6 0 1.776518 1.344982 0.658535 20 1 0 2.392306 1.591178 1.539858 21 1 0 1.218467 2.259823 0.401635 22 6 0 2.701143 0.886183 -0.535421 23 1 0 2.709577 1.681725 -1.298982 24 1 0 3.731240 0.804529 -0.144935 25 6 0 2.340942 -0.459112 -1.244548 26 1 0 1.521932 -0.261240 -1.959444 27 1 0 3.215222 -0.783068 -1.831926 28 6 0 1.875612 -1.657876 -0.324322 29 1 0 0.959923 -2.112639 -0.737171 30 1 0 2.638956 -2.449287 -0.279851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460549 0.000000 3 C 1.349344 2.428306 0.000000 4 H 2.128137 2.654496 1.089604 0.000000 5 C 2.508271 1.376173 2.978902 2.723304 0.000000 6 H 3.457750 2.153354 3.911971 3.509413 1.084496 7 C 1.507939 2.549185 2.501726 3.500335 3.777861 8 H 2.156661 2.728692 3.303906 4.206404 4.083819 9 H 2.133232 2.902771 3.126734 4.066202 3.950391 10 C 2.540044 3.877220 2.858528 3.939934 5.033180 11 H 3.474427 4.709370 3.912070 5.000402 5.893829 12 H 2.938533 4.190721 3.142561 4.132447 5.401818 13 C 2.875655 4.327263 2.522235 3.487972 5.182154 14 H 3.932833 5.392428 3.463590 4.341398 6.250382 15 H 3.142486 4.481781 2.904298 3.801988 5.194181 16 C 2.513033 3.840865 1.497258 2.192251 4.453889 17 H 3.127918 4.379983 2.131517 2.618074 5.048585 18 H 3.317773 4.514256 2.145139 2.444288 4.853762 19 C 2.603940 1.501842 3.817222 4.149979 2.327053 20 H 3.437271 2.189920 4.526664 4.692244 2.703581 21 H 2.752520 2.182779 4.075397 4.638559 3.303502 22 C 3.439267 2.404786 4.568296 4.841421 2.590359 23 H 3.975042 3.214341 5.200187 5.640899 3.631503 24 H 4.333515 3.086917 5.383111 5.489355 2.920240 25 C 3.355618 2.631663 4.168246 4.341582 2.367791 26 H 3.159707 2.921585 3.965679 4.361625 3.022860 27 H 4.449607 3.681441 5.193045 5.282747 3.200379 28 C 3.066437 2.379273 3.414127 3.230557 1.488707 29 H 2.914020 2.773504 2.940291 2.809104 2.192108 30 H 4.122444 3.337716 4.327174 3.942062 2.167802 6 7 8 9 10 6 H 0.000000 7 C 4.690959 0.000000 8 H 4.824378 1.109633 0.000000 9 H 4.900012 1.110335 1.772370 0.000000 10 C 5.979469 1.535588 2.173042 2.179663 0.000000 11 H 6.843212 2.176304 2.582428 2.424774 1.104980 12 H 6.246740 2.173832 2.415372 3.076461 1.107418 13 C 6.204673 2.529354 3.476148 2.924275 1.533622 14 H 7.258859 3.491366 4.322804 3.886104 2.180349 15 H 6.267290 2.780249 3.832191 2.744179 2.173875 16 C 5.403177 2.986205 3.896874 3.592844 2.519040 17 H 5.887200 3.567726 4.277861 4.372637 2.897852 18 H 5.799457 3.913216 4.898698 4.331186 3.473438 19 C 2.650871 2.999277 2.684457 3.139151 4.491795 20 H 2.586154 3.940829 3.473733 4.203254 5.362382 21 H 3.723732 2.581344 1.934018 2.754800 4.006618 22 C 2.899145 3.764382 3.693791 3.425632 5.289341 23 H 3.996654 3.883130 3.699587 3.341700 5.360948 24 H 2.821106 4.799270 4.646952 4.525107 6.330343 25 C 2.967241 3.898737 4.256972 3.390127 5.274145 26 H 3.834563 3.383065 3.897355 2.650464 4.627083 27 H 3.574325 4.947208 5.282909 4.332112 6.298588 28 C 2.201245 4.136328 4.674978 3.944093 5.339872 29 H 3.083350 3.951712 4.715968 3.738901 4.914536 30 H 2.438525 5.236325 5.753434 5.019849 6.418728 11 12 13 14 15 11 H 0.000000 12 H 1.770260 0.000000 13 C 2.179462 2.171751 0.000000 14 H 2.497717 2.521275 1.104599 0.000000 15 H 2.524408 3.088749 1.106883 1.770254 0.000000 16 C 3.483699 2.766306 1.536116 2.180452 2.174908 17 H 3.865303 2.706371 2.180319 2.438591 3.080927 18 H 4.324705 3.816565 2.177470 2.581651 2.432792 19 C 5.088637 4.789254 5.299179 6.346267 5.406551 20 H 5.992907 5.493751 6.206693 7.227717 6.408634 21 H 4.440823 4.257406 5.076372 6.052074 5.247985 22 C 5.748696 5.842964 5.910970 6.996027 5.719590 23 H 5.611691 5.979058 6.125089 7.164672 5.865083 24 H 6.821791 6.814406 6.939565 8.032032 6.768456 25 C 5.781539 6.003860 5.496127 6.584331 5.089195 26 H 5.008589 5.490523 4.801561 5.851421 4.261483 27 H 6.735772 7.071651 6.464074 7.533205 5.950826 28 C 6.079781 5.959853 5.248252 6.319159 4.949017 29 H 5.656947 5.613262 4.546159 5.566262 4.147887 30 H 7.163965 7.026887 6.234695 7.279718 5.892108 16 17 18 19 20 16 C 0.000000 17 H 1.111045 0.000000 18 H 1.108319 1.770317 0.000000 19 C 5.114148 5.623143 5.876005 0.000000 20 H 5.881421 6.257250 6.654267 1.102968 0.000000 21 H 5.160693 5.613956 6.043171 1.101977 1.766504 22 C 5.837642 6.558874 6.415643 1.578277 2.213409 23 H 6.316889 7.065919 6.941469 2.194509 2.857949 24 H 6.740404 7.415830 7.281765 2.181420 2.291307 25 C 5.351551 6.237514 5.685617 2.682360 3.458214 26 H 4.912813 5.880995 5.239203 3.081975 4.053901 27 H 6.341490 7.263225 6.575801 3.577829 4.205134 28 C 4.686541 5.517691 4.848771 3.161167 3.781334 29 H 3.984298 4.911211 3.978491 3.817062 4.577645 30 H 5.572535 6.380315 5.594797 4.002604 4.438190 21 22 23 24 25 21 H 0.000000 22 C 2.227844 0.000000 23 H 2.334461 1.102716 0.000000 24 H 2.954767 1.104648 1.773441 0.000000 25 C 3.370828 1.562826 2.173025 2.176894 0.000000 26 H 3.467354 2.175996 2.371038 3.051122 1.104992 27 H 4.270247 2.175225 2.571946 2.373326 1.101964 28 C 4.038219 2.682965 3.577484 3.088523 1.581260 29 H 4.525720 3.473540 4.215936 4.067039 2.213322 30 H 4.965674 3.345825 4.255452 3.434909 2.231646 26 27 28 29 30 26 H 0.000000 27 H 1.776456 0.000000 28 C 2.179290 2.198343 0.000000 29 H 2.288555 2.837714 1.102606 0.000000 30 H 2.975957 2.348894 1.100456 1.772463 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): 1.7785469 0.6225496 0.5554117 ********************************************************************** 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 -- -0.66630 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47774 -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 0.07610 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 3.985929 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.013717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186658 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.213101 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861440 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.269831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863266 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858046 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.245667 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878162 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866797 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.248279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877771 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867716 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251976 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867823 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.259872 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857138 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862965 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 4.250364 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869325 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 4.227303 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.856917 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871797 Mulliken charges: 1 1 C 0.014071 2 C -0.013717 3 C -0.186658 4 H 0.145552 5 C -0.213101 6 H 0.138560 7 C -0.269831 8 H 0.136734 9 H 0.141954 10 C -0.245667 11 H 0.121838 12 H 0.133203 13 C -0.248279 14 H 0.122229 15 H 0.132284 16 C -0.251976 17 H 0.139581 18 H 0.132177 19 C -0.259872 20 H 0.142862 21 H 0.137035 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250364 26 H 0.130675 27 H 0.122636 28 C -0.227303 29 H 0.143083 30 H 0.128203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014071 2 C -0.013717 3 C -0.041105 5 C -0.074541 7 C 0.008857 10 C 0.009374 13 C 0.006234 16 C 0.019782 19 C 0.020025 22 C 0.004090 25 C 0.002946 28 C 0.043983 APT charges: 1 1 C 0.014071 2 C -0.013717 3 C -0.186658 4 H 0.145552 5 C -0.213101 6 H 0.138560 7 C -0.269831 8 H 0.136734 9 H 0.141954 10 C -0.245667 11 H 0.121838 12 H 0.133203 13 C -0.248279 14 H 0.122229 15 H 0.132284 16 C -0.251976 17 H 0.139581 18 H 0.132177 19 C -0.259872 20 H 0.142862 21 H 0.137035 22 C -0.245684 23 H 0.122539 24 H 0.127235 25 C -0.250364 26 H 0.130675 27 H 0.122636 28 C -0.227303 29 H 0.143083 30 H 0.128203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014071 2 C -0.013717 3 C -0.041105 5 C -0.074541 7 C 0.008857 10 C 0.009374 13 C 0.006234 16 C 0.019782 19 C 0.020025 22 C 0.004090 25 C 0.002946 28 C 0.043983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.6615 Z= -1.1851 Tot= 1.3882 N-N= 4.131606110893D+02 E-N=-7.424979119395D+02 KE=-4.349040404300D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.618 0.145 71.988 0.334 -5.538 47.369 This type of calculation cannot be archived. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 7 minutes 36.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:48:47 2018.