Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7476. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20676 -1.03954 -0.86669 C 1.09811 -0.84398 -0.91764 C 0.53474 0.40521 -0.61837 C -0.83134 0.34561 -0.89137 H -1.78693 -1.48357 -1.66144 H 0.83254 -1.42052 -1.79892 C 1.27969 1.51536 0.04815 H 1.27918 2.4099 -0.60635 H 0.74522 1.81522 0.97288 C 2.72339 1.10486 0.38481 H 3.14644 1.79478 1.13659 H 3.35781 1.20086 -0.51731 C 2.77836 -0.3411 0.90024 H 3.80535 -0.59384 1.21901 H 2.13995 -0.43709 1.79955 C 2.30416 -1.3317 -0.17745 H 3.12762 -1.52375 -0.89694 H 2.07756 -2.31326 0.28785 C -1.49695 -1.48137 0.53115 H -1.7582 -2.54923 0.60163 H -0.65408 -1.30944 1.225 C -2.71585 -0.58865 0.93986 H -3.60645 -0.93702 0.38438 H -2.92884 -0.75177 2.01085 C -2.52641 0.92635 0.68789 H -1.84105 1.33227 1.45583 H -3.49458 1.43906 0.82324 C -1.95304 1.29661 -0.71951 H -1.64145 2.35361 -0.74532 H -2.72871 1.16783 -1.49686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206761 -1.039544 -0.866693 2 6 0 1.098113 -0.843981 -0.917641 3 6 0 0.534736 0.405212 -0.618372 4 6 0 -0.831337 0.345608 -0.891371 5 1 0 -1.786932 -1.483572 -1.661435 6 1 0 0.832544 -1.420518 -1.798916 7 6 0 1.279685 1.515356 0.048149 8 1 0 1.279179 2.409900 -0.606350 9 1 0 0.745222 1.815223 0.972884 10 6 0 2.723392 1.104860 0.384809 11 1 0 3.146436 1.794776 1.136593 12 1 0 3.357812 1.200855 -0.517313 13 6 0 2.778356 -0.341099 0.900235 14 1 0 3.805346 -0.593838 1.219007 15 1 0 2.139946 -0.437094 1.799553 16 6 0 2.304161 -1.331697 -0.177453 17 1 0 3.127618 -1.523754 -0.896938 18 1 0 2.077564 -2.313261 0.287850 19 6 0 -1.496947 -1.481366 0.531151 20 1 0 -1.758202 -2.549233 0.601626 21 1 0 -0.654075 -1.309442 1.225003 22 6 0 -2.715845 -0.588652 0.939860 23 1 0 -3.606453 -0.937020 0.384383 24 1 0 -2.928842 -0.751770 2.010850 25 6 0 -2.526407 0.926352 0.687892 26 1 0 -1.841052 1.332267 1.455827 27 1 0 -3.494576 1.439064 0.823244 28 6 0 -1.953042 1.296613 -0.719513 29 1 0 -1.641448 2.353612 -0.745324 30 1 0 -2.728712 1.167834 -1.496864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313717 0.000000 3 C 2.276356 1.402654 0.000000 4 C 1.435339 2.266846 1.394359 0.000000 5 H 1.079525 3.047260 3.169484 2.202739 0.000000 6 H 2.274411 1.086079 2.194462 2.590625 2.623839 7 C 3.680606 2.555815 1.493860 2.589869 4.617400 8 H 4.259852 3.273748 2.138484 2.965943 5.066889 9 H 3.917139 3.281765 2.136476 2.849694 4.922752 10 C 4.648745 2.852348 2.507209 3.852427 5.588391 11 H 5.567481 3.921549 3.439734 4.694188 6.550927 12 H 5.096742 3.073737 2.934795 4.291892 5.914690 13 C 4.414863 2.526021 2.810156 4.087946 5.358102 14 H 5.447019 3.457882 3.882132 5.180259 6.353121 15 H 4.321141 2.938387 3.022009 4.084387 5.337970 16 C 3.589844 1.496762 2.518358 3.626897 4.354574 17 H 4.361446 2.140423 3.243693 4.378113 4.973819 18 H 3.707036 2.138064 3.254482 4.113618 4.407088 19 C 1.494451 3.039670 3.001386 2.409240 2.211680 20 H 2.176972 3.657129 3.933790 3.386477 2.501580 21 H 2.180252 2.806731 2.784123 2.692518 3.105674 22 C 2.396721 4.249915 3.739269 2.788838 2.903532 23 H 2.708177 4.882301 4.467276 3.312696 2.791907 24 H 3.365803 4.980053 4.499754 3.745217 3.914738 25 C 2.832481 4.341539 3.368755 2.388430 3.445852 26 H 3.379632 4.359828 3.287263 2.739043 4.201095 27 H 3.772729 5.416250 4.402552 3.350879 4.198985 28 C 2.456873 3.732418 2.644592 1.480597 2.940109 29 H 3.423038 4.214201 2.923723 2.170182 3.947709 30 H 2.754264 4.362051 3.464597 2.154695 2.818508 6 7 8 9 10 6 H 0.000000 7 C 3.497276 0.000000 8 H 4.036558 1.108412 0.000000 9 H 4.261516 1.109372 1.769952 0.000000 10 C 3.836860 1.538225 2.184325 2.182568 0.000000 11 H 4.930459 2.178886 2.627333 2.406875 1.104595 12 H 3.858896 2.176527 2.406332 3.069815 1.107036 13 C 3.498106 2.533474 3.476395 2.964563 1.536061 14 H 4.316111 3.492645 4.328497 3.902372 2.179928 15 H 3.952898 2.760349 3.825528 2.775170 2.172448 16 C 2.191504 3.034165 3.903087 3.695493 2.535489 17 H 2.468114 3.680249 4.356008 4.507861 2.952268 18 H 2.588756 3.918211 4.872911 4.391900 3.479949 19 C 3.295367 4.113796 4.913526 4.011228 4.951893 20 H 3.707906 5.104506 5.939519 5.045140 5.786544 21 H 3.371418 3.619930 4.574367 3.432947 4.235807 22 C 4.558943 4.602853 5.228986 4.214106 5.723754 23 H 4.970439 5.477367 6.004401 5.182495 6.651031 24 H 5.395328 5.167568 5.878208 4.600606 6.167563 25 C 4.793179 3.904169 4.284678 3.402186 5.261570 26 H 5.031828 3.428422 3.892263 2.674938 4.693926 27 H 5.811790 4.837371 5.076908 4.259081 6.242359 28 C 4.038242 3.329816 3.420448 3.227041 4.808880 29 H 4.634086 3.140906 2.924473 2.989698 4.678505 30 H 4.412861 4.309882 4.289398 4.311263 5.768024 11 12 13 14 15 11 H 0.000000 12 H 1.769979 0.000000 13 C 2.180209 2.173208 0.000000 14 H 2.479200 2.536931 1.104627 0.000000 15 H 2.536490 3.087708 1.107048 1.770638 0.000000 16 C 3.494421 2.763965 1.538687 2.179012 2.176197 17 H 3.892074 2.760543 2.179561 2.408585 3.070405 18 H 4.328836 3.825746 2.180722 2.609348 2.410216 19 C 5.714952 5.644668 4.440118 5.419886 3.990782 20 H 6.573589 6.441179 5.054244 5.929401 4.592572 21 H 4.907939 5.043064 3.581165 4.516477 2.982893 22 C 6.331333 6.497307 5.499918 6.527165 4.933634 23 H 7.323253 7.340610 6.433274 7.466534 5.939169 24 H 6.645166 7.051693 5.828741 6.782422 5.082940 25 C 5.756443 6.012645 5.458208 6.533311 4.986946 26 H 5.019050 5.562260 4.944468 5.970576 4.370026 27 H 6.657910 6.986348 6.521088 7.588029 6.018387 28 C 5.449585 5.315564 5.262301 6.363230 5.109206 29 H 5.174721 5.135508 5.431758 6.497201 5.344472 30 H 6.468811 6.164932 6.192799 7.292006 6.094751 16 17 18 19 20 16 C 0.000000 17 H 1.110237 0.000000 18 H 1.109649 1.769084 0.000000 19 C 3.869489 4.840231 3.678094 0.000000 20 H 4.311862 5.212345 3.855806 1.101617 0.000000 21 H 3.273918 4.341632 3.057411 1.105179 1.773352 22 C 5.196245 6.196314 5.135773 1.565150 2.208022 23 H 5.950360 6.879953 5.849052 2.183545 2.462206 24 H 5.701693 6.762536 5.520062 2.184523 2.566551 25 C 5.402036 6.362602 5.643729 2.623254 3.560516 26 H 5.191059 6.195163 5.478101 2.981604 3.975244 27 H 6.504142 7.455922 6.739090 3.550317 4.355528 28 C 5.032457 5.813696 5.503795 3.080479 4.071106 29 H 5.428795 6.148247 6.056253 4.044419 5.085843 30 H 5.772202 6.473110 6.197057 3.556452 4.377458 21 22 23 24 25 21 H 0.000000 22 C 2.202667 0.000000 23 H 3.092228 1.105937 0.000000 24 H 2.470449 1.104081 1.771685 0.000000 25 C 2.965281 1.547453 2.175034 2.174457 0.000000 26 H 2.905309 2.172882 3.068273 2.415481 1.106437 27 H 3.972926 2.175236 2.418861 2.555429 1.103877 28 C 3.501425 2.624807 2.990229 3.550062 1.564171 29 H 4.274934 3.556837 3.995715 4.347100 2.207789 30 H 4.224876 3.003836 2.956337 4.003622 2.207351 26 27 28 29 30 26 H 0.000000 27 H 1.773615 0.000000 28 C 2.178513 2.185571 0.000000 29 H 2.434759 2.594395 1.102272 0.000000 30 H 3.087614 2.458254 1.105677 1.775676 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7132277 0.6686607 0.5901920 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2560806289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.880360197277E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-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=8.87D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=4.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.77D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.65D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.49D-06 Max=5.75D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.89D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.69D-07 Max=2.56D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=3.08D-08 Max=3.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=4.60D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09784 -1.06091 -0.98080 -0.96122 -0.93616 Alpha occ. eigenvalues -- -0.88206 -0.80674 -0.77955 -0.73988 -0.73154 Alpha occ. eigenvalues -- -0.67862 -0.62405 -0.60242 -0.56712 -0.55659 Alpha occ. eigenvalues -- -0.54984 -0.52793 -0.52492 -0.50508 -0.49755 Alpha occ. eigenvalues -- -0.48202 -0.46888 -0.46437 -0.45863 -0.44871 Alpha occ. eigenvalues -- -0.43301 -0.42615 -0.41845 -0.41608 -0.40483 Alpha occ. eigenvalues -- -0.39773 -0.32961 -0.27309 Alpha virt. eigenvalues -- 0.00560 0.06463 0.15052 0.15207 0.15294 Alpha virt. eigenvalues -- 0.15717 0.16053 0.16799 0.17469 0.17883 Alpha virt. eigenvalues -- 0.18597 0.18858 0.20004 0.20786 0.21253 Alpha virt. eigenvalues -- 0.21428 0.21571 0.21893 0.22387 0.22492 Alpha virt. eigenvalues -- 0.22606 0.22711 0.23092 0.23674 0.23873 Alpha virt. eigenvalues -- 0.24055 0.24077 0.24225 0.24246 0.24336 Alpha virt. eigenvalues -- 0.24531 0.25104 0.25387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188351 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068206 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853218 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859390 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859355 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.244991 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877480 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866905 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242781 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878283 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867678 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.277148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859708 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.235688 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874589 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855527 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.255055 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870958 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875036 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244143 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.870392 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.876834 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.244959 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.867021 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858099 Mulliken charges: 1 1 C -0.188351 2 C -0.125155 3 C -0.000942 4 C -0.068206 5 H 0.125839 6 H 0.146782 7 C -0.266708 8 H 0.140610 9 H 0.140645 10 C -0.244991 11 H 0.122520 12 H 0.133095 13 C -0.242781 14 H 0.121717 15 H 0.132322 16 C -0.277148 17 H 0.138762 18 H 0.140292 19 C -0.235688 20 H 0.125411 21 H 0.144473 22 C -0.255055 23 H 0.129042 24 H 0.124964 25 C -0.244143 26 H 0.129608 27 H 0.123166 28 C -0.244959 29 H 0.132979 30 H 0.141901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 2 C 0.021628 3 C -0.000942 4 C -0.068206 7 C 0.014547 10 C 0.010625 13 C 0.011257 16 C 0.001906 19 C 0.034196 22 C -0.001049 25 C 0.008630 28 C 0.029921 APT charges: 1 1 C -0.188351 2 C -0.125155 3 C -0.000942 4 C -0.068206 5 H 0.125839 6 H 0.146782 7 C -0.266708 8 H 0.140610 9 H 0.140645 10 C -0.244991 11 H 0.122520 12 H 0.133095 13 C -0.242781 14 H 0.121717 15 H 0.132322 16 C -0.277148 17 H 0.138762 18 H 0.140292 19 C -0.235688 20 H 0.125411 21 H 0.144473 22 C -0.255055 23 H 0.129042 24 H 0.124964 25 C -0.244143 26 H 0.129608 27 H 0.123166 28 C -0.244959 29 H 0.132979 30 H 0.141901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062512 2 C 0.021628 3 C -0.000942 4 C -0.068206 7 C 0.014547 10 C 0.010625 13 C 0.011257 16 C 0.001906 19 C 0.034196 22 C -0.001049 25 C 0.008630 28 C 0.029921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0221 Y= 0.1131 Z= 1.0576 Tot= 1.0638 N-N= 4.162560806289D+02 E-N=-7.487160623867D+02 KE=-4.355527629643D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.785 0.115 71.480 1.739 2.730 47.798 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000144 -0.000000450 0.000000004 2 6 -0.000000119 -0.000000019 0.000000032 3 6 0.000000409 -0.000000317 -0.000000012 4 6 -0.000000277 0.000000224 -0.000000124 5 1 0.000000099 0.000000041 0.000000138 6 1 0.000000005 0.000000049 -0.000000064 7 6 0.000000035 0.000000495 0.000000109 8 1 0.000000026 -0.000000053 -0.000000011 9 1 0.000000085 -0.000000086 -0.000000054 10 6 -0.000000204 0.000000222 0.000000095 11 1 0.000000002 -0.000000034 -0.000000028 12 1 0.000000047 0.000000003 -0.000000054 13 6 0.000000267 -0.000000341 0.000000395 14 1 -0.000000122 0.000000079 -0.000000025 15 1 0.000000113 0.000000071 -0.000000207 16 6 -0.000000138 -0.000000025 -0.000000135 17 1 -0.000000059 0.000000018 0.000000002 18 1 -0.000000010 -0.000000024 0.000000050 19 6 0.000000334 -0.000000015 -0.000000132 20 1 -0.000000009 0.000000177 -0.000000005 21 1 -0.000000086 -0.000000059 -0.000000047 22 6 -0.000000332 -0.000000307 0.000000109 23 1 -0.000000006 0.000000027 0.000000009 24 1 0.000000022 0.000000061 -0.000000030 25 6 0.000000122 0.000000268 0.000000175 26 1 -0.000000077 -0.000000054 -0.000000044 27 1 0.000000030 -0.000000068 -0.000000032 28 6 0.000000148 0.000000410 -0.000000139 29 1 -0.000000111 -0.000000290 0.000000020 30 1 -0.000000050 -0.000000003 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000495 RMS 0.000000163 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 0.1784 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223438 -1.033832 -0.843083 2 6 0 1.107531 -0.838749 -0.891188 3 6 0 0.537822 0.401131 -0.591346 4 6 0 -0.833148 0.342363 -0.867764 5 1 0 -1.818808 -1.469698 -1.631301 6 1 0 0.818947 -1.434398 -1.753691 7 6 0 1.278990 1.514731 0.075164 8 1 0 1.276827 2.408033 -0.581022 9 1 0 0.744271 1.814964 0.999338 10 6 0 2.723830 1.106820 0.411333 11 1 0 3.146219 1.797440 1.162721 12 1 0 3.357648 1.203411 -0.491165 13 6 0 2.781192 -0.339100 0.926921 14 1 0 3.808026 -0.589907 1.247493 15 1 0 2.141186 -0.436719 1.824923 16 6 0 2.311275 -1.328808 -0.152753 17 1 0 3.136043 -1.521980 -0.870156 18 1 0 2.081113 -2.310590 0.311071 19 6 0 -1.496389 -1.481505 0.555842 20 1 0 -1.757046 -2.549179 0.627731 21 1 0 -0.650710 -1.308042 1.245413 22 6 0 -2.715103 -0.587253 0.966743 23 1 0 -3.606702 -0.935760 0.412949 24 1 0 -2.926033 -0.749801 2.038055 25 6 0 -2.525222 0.927632 0.712958 26 1 0 -1.839832 1.334046 1.480473 27 1 0 -3.493283 1.440655 0.847457 28 6 0 -1.951642 1.298210 -0.695717 29 1 0 -1.637616 2.354283 -0.720467 30 1 0 -2.729010 1.171851 -1.471742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.339613 0.000000 3 C 2.285722 1.397060 0.000000 4 C 1.430681 2.271962 1.399793 0.000000 5 H 1.079690 3.083719 3.183584 2.199563 0.000000 6 H 2.271783 1.087194 2.190718 2.582860 2.640828 7 C 3.687886 2.549922 1.494548 2.593201 4.627655 8 H 4.262210 3.265955 2.138666 2.966683 5.071769 9 H 3.921994 3.278451 2.138182 2.853573 4.927336 10 C 4.662283 2.845035 2.506391 3.856498 5.607705 11 H 5.579719 3.914625 3.439501 4.698456 6.567514 12 H 5.110329 3.064876 2.933447 4.294881 5.936423 13 C 4.433128 2.521173 2.808164 4.092522 5.383562 14 H 5.466553 3.453773 3.880428 5.184972 6.381437 15 H 4.335378 2.933826 3.018465 4.087077 5.356686 16 C 3.613553 1.494805 2.515987 3.632004 4.389024 17 H 4.386809 2.140585 3.244509 4.385231 5.013244 18 H 3.725888 2.135323 3.248004 4.113481 4.437261 19 C 1.493956 3.047529 2.999729 2.406873 2.210811 20 H 2.178143 3.665854 3.931526 3.383948 2.504459 21 H 2.182893 2.806548 2.776250 2.687496 3.109030 22 C 2.387460 4.257662 3.739795 2.787715 2.886501 23 H 2.695771 4.892257 4.469113 3.311560 2.767782 24 H 3.358639 4.985782 4.498521 3.743899 3.899791 25 C 2.821922 4.346296 3.370557 2.388376 3.426626 26 H 3.374270 4.362656 3.288769 2.740632 4.188622 27 H 3.759416 5.420891 4.404608 3.350306 4.173520 28 C 2.447533 3.736756 2.648221 1.481308 2.924770 29 H 3.415538 4.214313 2.926432 2.171794 3.935134 30 H 2.743537 4.370195 3.470057 2.155721 2.798519 6 7 8 9 10 6 H 0.000000 7 C 3.500531 0.000000 8 H 4.043400 1.108410 0.000000 9 H 4.259472 1.109127 1.769995 0.000000 10 C 3.843657 1.538493 2.184431 2.183088 0.000000 11 H 4.936237 2.179277 2.628325 2.407562 1.104515 12 H 3.872598 2.176802 2.406036 3.070071 1.107049 13 C 3.497966 2.533533 3.476168 2.965515 1.536166 14 H 4.319128 3.492832 4.328750 3.902765 2.180259 15 H 3.943369 2.759202 3.824697 2.775435 2.172608 16 C 2.191163 3.033690 3.900959 3.696772 2.533906 17 H 2.481378 3.682918 4.357211 4.511183 2.953426 18 H 2.573717 3.915626 4.869097 4.391019 3.478768 19 C 3.270618 4.112325 4.910366 4.010481 4.952834 20 H 3.680984 5.102765 5.936280 5.043850 5.787176 21 H 3.342227 3.614038 4.567327 3.429241 4.232584 22 C 4.539595 4.600655 5.225210 4.211767 5.723666 23 H 4.952711 5.476221 6.001482 5.180860 6.651900 24 H 5.373164 5.163649 5.873288 4.596530 6.165568 25 C 4.779855 3.901730 4.280368 3.399847 5.260764 26 H 5.019283 3.425579 3.888029 2.672146 4.692729 27 H 5.798899 4.834927 5.072506 4.256764 6.241326 28 C 4.032694 3.328381 3.415826 3.226173 4.808558 29 H 4.632101 3.137590 2.918272 2.986969 4.675398 30 H 4.411352 4.309820 4.285820 4.310860 5.769199 11 12 13 14 15 11 H 0.000000 12 H 1.770003 0.000000 13 C 2.180287 2.173157 0.000000 14 H 2.478830 2.538063 1.104563 0.000000 15 H 2.537729 3.087729 1.107043 1.770663 0.000000 16 C 3.492998 2.760717 1.538194 2.178745 2.176226 17 H 3.892459 2.760525 2.180507 2.409307 3.070991 18 H 4.328472 3.823785 2.180861 2.611487 2.409719 19 C 5.716082 5.645058 4.443027 5.423112 3.991754 20 H 6.574292 6.441580 5.056635 5.932358 4.592599 21 H 4.905867 5.038853 3.580256 4.516198 2.981563 22 C 6.330898 6.496944 5.502038 6.529168 4.933830 23 H 7.323557 7.341366 6.436254 7.469556 5.939776 24 H 6.642808 7.049585 5.828869 6.782190 5.081354 25 C 5.755354 6.011168 5.459709 6.534423 4.987313 26 H 5.017610 5.560416 4.945675 5.971112 4.370671 27 H 6.656552 6.984516 6.522490 7.588961 6.018905 28 C 5.448964 5.314075 5.264357 6.365125 5.110269 29 H 5.171224 5.131252 5.430844 6.495855 5.343038 30 H 6.469163 6.165220 6.196683 7.295948 6.097074 16 17 18 19 20 16 C 0.000000 17 H 1.110056 0.000000 18 H 1.109956 1.769204 0.000000 19 C 3.876045 4.847116 3.680464 0.000000 20 H 4.318529 5.219302 3.858583 1.101379 0.000000 21 H 3.275462 4.342914 3.056297 1.104885 1.773677 22 C 5.202658 6.203533 5.138432 1.566458 2.209515 23 H 5.957932 6.888732 5.852502 2.184417 2.463835 24 H 5.706513 6.767771 5.521779 2.185458 2.567743 25 C 5.406726 6.368420 5.644991 2.624333 3.561681 26 H 5.195181 6.200135 5.479478 2.983324 3.976614 27 H 6.508705 7.461593 6.740433 3.551288 4.356785 28 C 5.036715 5.819659 5.504559 3.082284 4.073302 29 H 5.429659 6.151068 6.054259 4.045020 5.086830 30 H 5.779057 6.482088 6.200250 3.559600 4.381617 21 22 23 24 25 21 H 0.000000 22 C 2.204294 0.000000 23 H 3.093458 1.105936 0.000000 24 H 2.473259 1.103913 1.771683 0.000000 25 C 2.965728 1.547688 2.175278 2.174929 0.000000 26 H 2.906870 2.172880 3.068135 2.415191 1.106350 27 H 3.974157 2.175363 2.418473 2.556833 1.103823 28 C 3.500423 2.627093 2.993157 3.552084 1.565468 29 H 4.272153 3.558130 3.998290 4.347966 2.208594 30 H 4.225178 3.006801 2.960478 4.006276 2.207733 26 27 28 29 30 26 H 0.000000 27 H 1.773689 0.000000 28 C 2.179355 2.185940 0.000000 29 H 2.434320 2.595497 1.102050 0.000000 30 H 3.087477 2.456635 1.105659 1.775866 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149721 0.6674584 0.5895104 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2083738625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000534 0.002277 0.048728 Rot= 1.000000 0.000057 -0.000038 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) = 0.879068925030E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=8.91D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.63D-03 Max=3.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.96D-04 Max=4.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.29D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.44D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.40D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.79D-07 Max=1.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 81 RMS=1.42D-07 Max=2.08D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.83D-08 Max=3.57D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-09 Max=4.72D-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 -0.003077983 0.000815215 -0.000384603 2 6 0.001424140 0.000398226 -0.000041587 3 6 0.000442076 -0.000805182 0.000268034 4 6 -0.000442701 -0.000842717 -0.000408014 5 1 -0.000465670 0.000242510 0.000143901 6 1 -0.000094507 -0.000072593 0.000481259 7 6 -0.000221532 -0.000340247 0.000228569 8 1 -0.000042441 -0.000047201 -0.000001116 9 1 -0.000025148 -0.000029006 0.000010427 10 6 -0.000002008 0.000152342 0.000171368 11 1 -0.000011637 0.000024273 0.000007405 12 1 -0.000010456 0.000022321 0.000008027 13 6 0.000471985 0.000162767 0.000202908 14 1 0.000034786 0.000045559 0.000045556 15 1 0.000014992 -0.000013656 -0.000006944 16 6 0.001305642 0.000295360 -0.000183937 17 1 0.000126251 0.000014583 0.000020783 18 1 0.000058287 0.000027437 -0.000038971 19 6 -0.000048570 -0.000249800 -0.000240732 20 1 0.000013036 -0.000015777 0.000007624 21 1 0.000047385 0.000002530 -0.000106339 22 6 0.000071967 0.000031702 0.000246281 23 1 -0.000012436 0.000001287 0.000050394 24 1 0.000037805 0.000014770 0.000025547 25 6 0.000142952 0.000029923 -0.000117972 26 1 0.000012959 0.000009845 -0.000017065 27 1 0.000013630 0.000005895 -0.000021297 28 6 0.000187217 0.000081933 -0.000327241 29 1 0.000056201 -0.000011052 -0.000013817 30 1 -0.000006223 0.000048754 -0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077983 RMS 0.000445050 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 = 0.000001277 at pt 23 Maximum DWI gradient std dev = 0.042494141 at pt 27 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 = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 0.17839 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240591 -1.029256 -0.845178 2 6 0 1.115940 -0.835507 -0.890206 3 6 0 0.540303 0.395965 -0.590023 4 6 0 -0.835401 0.337905 -0.869974 5 1 0 -1.851859 -1.456090 -1.626264 6 1 0 0.807125 -1.448125 -1.734266 7 6 0 1.277739 1.512803 0.076506 8 1 0 1.273882 2.405015 -0.581146 9 1 0 0.742652 1.813140 1.000171 10 6 0 2.723773 1.107718 0.412297 11 1 0 3.145323 1.799154 1.163287 12 1 0 3.356987 1.205039 -0.490569 13 6 0 2.783861 -0.338141 0.928011 14 1 0 3.810550 -0.586788 1.250486 15 1 0 2.142200 -0.437616 1.824615 16 6 0 2.318456 -1.327026 -0.153748 17 1 0 3.144414 -1.520523 -0.869345 18 1 0 2.085608 -2.309202 0.308524 19 6 0 -1.496663 -1.482957 0.554573 20 1 0 -1.756690 -2.550416 0.627917 21 1 0 -0.647709 -1.308185 1.239356 22 6 0 -2.714728 -0.586990 0.968182 23 1 0 -3.607670 -0.935571 0.416583 24 1 0 -2.923162 -0.748748 2.039936 25 6 0 -2.524388 0.927799 0.712305 26 1 0 -1.838953 1.334756 1.479373 27 1 0 -3.492354 1.441100 0.845974 28 6 0 -1.950565 1.298715 -0.697570 29 1 0 -1.633787 2.353769 -0.721194 30 1 0 -2.729582 1.175164 -1.472348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364911 0.000000 3 C 2.295200 1.392117 0.000000 4 C 1.426157 2.277067 1.405100 0.000000 5 H 1.079783 3.120053 3.197865 2.196265 0.000000 6 H 2.271359 1.087706 2.186586 2.575810 2.661188 7 C 3.695071 2.544655 1.495125 2.596453 4.637686 8 H 4.264564 3.259056 2.138808 2.967396 5.076481 9 H 3.926548 3.275393 2.139636 2.857273 4.931278 10 C 4.675904 2.838620 2.505749 3.860641 5.627188 11 H 5.591966 3.908538 3.439355 4.702719 6.584075 12 H 5.124016 3.057094 2.932268 4.297904 5.958480 13 C 4.451747 2.516992 2.806580 4.097419 5.409623 14 H 5.486493 3.450413 3.879148 5.190016 6.410479 15 H 4.349839 2.929468 3.015196 4.090031 5.375719 16 C 3.637796 1.493321 2.514133 3.637553 4.424532 17 H 4.412504 2.141119 3.245357 4.392344 5.053693 18 H 3.746050 2.132836 3.242420 4.114405 4.469323 19 C 1.493560 3.054877 2.998280 2.404609 2.209737 20 H 2.179517 3.673910 3.929468 3.381546 2.507576 21 H 2.185084 2.805160 2.768055 2.682185 3.111853 22 C 2.378436 4.264902 3.740245 2.786776 2.868977 23 H 2.684004 4.902060 4.471233 3.310958 2.743544 24 H 3.351658 4.990752 4.496959 3.742611 3.884462 25 C 2.811398 4.350779 3.372127 2.388360 3.406484 26 H 3.368995 4.365356 3.290073 2.742309 4.175400 27 H 3.746076 5.425277 4.406440 3.349763 4.146913 28 C 2.438299 3.741051 2.651593 1.482049 2.908809 29 H 3.408054 4.214385 2.928629 2.173307 3.921955 30 H 2.733113 4.378324 3.475312 2.156798 2.778054 6 7 8 9 10 6 H 0.000000 7 C 3.502494 0.000000 8 H 4.048980 1.108406 0.000000 9 H 4.256425 1.108908 1.770052 0.000000 10 C 3.848844 1.538787 2.184512 2.183588 0.000000 11 H 4.940426 2.179670 2.629146 2.408243 1.104435 12 H 3.884309 2.177054 2.405717 3.070316 1.107067 13 C 3.496751 2.533665 3.475989 2.966437 1.536255 14 H 4.321019 3.493085 4.329024 3.903115 2.180595 15 H 3.933088 2.758136 3.823901 2.775670 2.172770 16 C 2.190165 3.033272 3.898966 3.698017 2.532324 17 H 2.493240 3.685129 4.357959 4.514073 2.954183 18 H 2.559094 3.913338 4.865620 4.390400 3.477552 19 C 3.247682 4.111014 4.907352 4.009656 4.954182 20 H 3.656241 5.101134 5.933169 5.042410 5.788176 21 H 3.313390 3.607984 4.560110 3.425344 4.229362 22 C 4.521972 4.598262 5.221257 4.208933 5.723490 23 H 4.937537 5.475163 5.998710 5.178927 6.652985 24 H 5.352455 5.159190 5.867833 4.591576 6.163079 25 C 4.767569 3.899056 4.275750 3.397093 5.259807 26 H 5.007358 3.422499 3.883417 2.668926 4.691339 27 H 5.787122 4.832288 5.067820 4.254111 6.240148 28 C 4.027993 3.326705 3.410939 3.224960 4.808088 29 H 4.630202 3.133773 2.911491 2.983763 4.671806 30 H 4.411184 4.309474 4.281880 4.310078 5.770226 11 12 13 14 15 11 H 0.000000 12 H 1.770032 0.000000 13 C 2.180376 2.173073 0.000000 14 H 2.478478 2.539219 1.104494 0.000000 15 H 2.539046 3.087734 1.107033 1.770669 0.000000 16 C 3.491603 2.757416 1.537758 2.178570 2.176244 17 H 3.892538 2.759954 2.181402 2.410245 3.071569 18 H 4.328072 3.821628 2.180918 2.613317 2.409267 19 C 5.717589 5.645844 4.446678 5.427147 3.993377 20 H 6.575342 6.442371 5.059725 5.936125 4.593185 21 H 4.903921 5.034533 3.579608 4.516261 2.980606 22 C 6.330241 6.496541 5.504364 6.531382 4.934120 23 H 7.323879 7.342450 6.439731 7.473087 5.940666 24 H 6.639792 7.047056 5.828814 6.781765 5.079473 25 C 5.753979 6.009521 5.461377 6.535676 4.987849 26 H 5.015834 5.558352 4.947018 5.971734 4.371507 27 H 6.654897 6.982516 6.524055 7.590017 6.019593 28 C 5.448055 5.312412 5.266554 6.367141 5.111456 29 H 5.167085 5.126460 5.429721 6.494244 5.341447 30 H 6.469192 6.165314 6.200795 7.300111 6.099613 16 17 18 19 20 16 C 0.000000 17 H 1.109831 0.000000 18 H 1.110218 1.769310 0.000000 19 C 3.883448 4.854745 3.684547 0.000000 20 H 4.326026 5.227168 3.863088 1.101119 0.000000 21 H 3.277077 4.344180 3.056061 1.104624 1.773932 22 C 5.209542 6.211082 5.142412 1.567646 2.211032 23 H 5.966363 6.898290 5.857640 2.185182 2.465464 24 H 5.711499 6.773110 5.524544 2.186381 2.569137 25 C 5.411786 6.374262 5.647414 2.625423 3.562930 26 H 5.199637 6.205081 5.481925 2.985285 3.978230 27 H 6.513638 7.467276 6.742943 3.552155 4.358013 28 C 5.041310 5.825497 5.506359 3.084087 4.075576 29 H 5.430513 6.153316 6.052894 4.045596 5.087852 30 H 5.786394 6.491084 6.204705 3.562879 4.386067 21 22 23 24 25 21 H 0.000000 22 C 2.205953 0.000000 23 H 3.094699 1.105946 0.000000 24 H 2.476203 1.103751 1.771646 0.000000 25 C 2.966367 1.547995 2.175569 2.175416 0.000000 26 H 2.908919 2.172880 3.067942 2.414691 1.106267 27 H 3.975591 2.175496 2.417900 2.558312 1.103767 28 C 3.499292 2.629555 2.996560 3.554151 1.566716 29 H 4.269194 3.559562 4.001313 4.348785 2.209407 30 H 4.225465 3.010248 2.965519 4.009370 2.208168 26 27 28 29 30 26 H 0.000000 27 H 1.773764 0.000000 28 C 2.180099 2.186301 0.000000 29 H 2.433716 2.596776 1.101836 0.000000 30 H 3.087287 2.455027 1.105628 1.775981 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7166106 0.6662163 0.5887871 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1543660287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000257 0.000071 0.000240 Rot= 1.000000 0.000048 -0.000038 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) = 0.875566651004E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.85D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.83D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.35D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.35D-06 Max=5.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.27D-07 Max=8.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 76 RMS=1.11D-07 Max=1.18D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 15 RMS=1.86D-08 Max=2.48D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=4.61D-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 -0.005440003 0.001417142 -0.000687635 2 6 0.002533513 0.000745741 0.000161829 3 6 0.000707259 -0.001513488 0.000434445 4 6 -0.000703843 -0.001425733 -0.000721133 5 1 -0.000841263 0.000407541 0.000207905 6 1 -0.000221295 -0.000242742 0.000662239 7 6 -0.000413669 -0.000627044 0.000413691 8 1 -0.000079612 -0.000082044 -0.000000351 9 1 -0.000046673 -0.000054468 0.000020788 10 6 -0.000022459 0.000297032 0.000318637 11 1 -0.000025826 0.000047143 0.000015588 12 1 -0.000018914 0.000045275 0.000016716 13 6 0.000876373 0.000318792 0.000357677 14 1 0.000067433 0.000086187 0.000080871 15 1 0.000029969 -0.000024975 -0.000010361 16 6 0.002349699 0.000560961 -0.000324886 17 1 0.000226860 0.000044441 0.000023414 18 1 0.000129663 0.000039993 -0.000069665 19 6 -0.000151901 -0.000463290 -0.000459445 20 1 0.000009988 -0.000031296 0.000004418 21 1 0.000079064 -0.000005685 -0.000183956 22 6 0.000132661 0.000081227 0.000479760 23 1 -0.000027001 0.000005736 0.000103019 24 1 0.000078493 0.000030963 0.000051372 25 6 0.000271364 0.000066921 -0.000215227 26 1 0.000024300 0.000019663 -0.000030600 27 1 0.000025343 0.000011857 -0.000038762 28 6 0.000354617 0.000167970 -0.000574119 29 1 0.000105576 -0.000016847 -0.000020392 30 1 -0.000009717 0.000093026 -0.000015838 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440003 RMS 0.000788473 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 = 0.000001342 at pt 28 Maximum DWI gradient std dev = 0.024831891 at pt 12 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 0.35673 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257736 -1.024704 -0.847308 2 6 0 1.124011 -0.832813 -0.889092 3 6 0 0.542595 0.390849 -0.588741 4 6 0 -0.837596 0.333478 -0.872261 5 1 0 -1.885082 -1.441981 -1.620943 6 1 0 0.796681 -1.461141 -1.715152 7 6 0 1.276388 1.510778 0.077837 8 1 0 1.270798 2.402001 -0.581134 9 1 0 0.740867 1.811045 1.001033 10 6 0 2.723659 1.108706 0.413330 11 1 0 3.144228 1.801037 1.163931 12 1 0 3.356275 1.206871 -0.489888 13 6 0 2.786711 -0.337074 0.929138 14 1 0 3.813269 -0.583407 1.253564 15 1 0 2.143374 -0.438572 1.824301 16 6 0 2.325967 -1.325173 -0.154768 17 1 0 3.153040 -1.518426 -0.868773 18 1 0 2.091105 -2.307900 0.305893 19 6 0 -1.497248 -1.484480 0.553090 20 1 0 -1.756659 -2.551712 0.627896 21 1 0 -0.644730 -1.308604 1.232774 22 6 0 -2.714314 -0.586673 0.969781 23 1 0 -3.608850 -0.935277 0.420752 24 1 0 -2.919927 -0.747486 2.042061 25 6 0 -2.523495 0.928030 0.711619 26 1 0 -1.838011 1.335555 1.478228 27 1 0 -3.491374 1.441586 0.844470 28 6 0 -1.949392 1.299287 -0.699386 29 1 0 -1.629668 2.353264 -0.721841 30 1 0 -2.729993 1.178789 -1.472997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.389830 0.000000 3 C 2.304743 1.387662 0.000000 4 C 1.421900 2.282196 1.410178 0.000000 5 H 1.079905 3.156159 3.212215 2.193173 0.000000 6 H 2.272500 1.088263 2.182482 2.569431 2.683486 7 C 3.702208 2.539801 1.495666 2.599548 4.647530 8 H 4.266924 3.252754 2.138941 2.967974 5.081042 9 H 3.930935 3.272516 2.140946 2.860766 4.934830 10 C 4.689579 2.832785 2.505295 3.864746 5.646660 11 H 5.604211 3.902992 3.439329 4.706881 6.600504 12 H 5.137779 3.050028 2.931289 4.300881 5.980596 13 C 4.470587 2.513223 2.805332 4.102472 5.435935 14 H 5.506677 3.447504 3.878218 5.195224 6.439809 15 H 4.364469 2.925239 3.012176 4.093127 5.394904 16 C 3.662351 1.492094 2.512664 3.643356 4.460521 17 H 4.438374 2.141830 3.246255 4.399401 5.094534 18 H 3.767121 2.130526 3.237515 4.116092 4.502508 19 C 1.493276 3.061953 2.996932 2.402444 2.208764 20 H 2.181032 3.681593 3.927524 3.379270 2.511030 21 H 2.187034 2.803059 2.759675 2.676716 3.114477 22 C 2.369662 4.271853 3.740588 2.786013 2.851495 23 H 2.672772 4.911839 4.473498 3.310811 2.719676 24 H 3.344874 4.995235 4.495107 3.741372 3.869215 25 C 2.800994 4.355128 3.373486 2.388394 3.386054 26 H 3.363876 4.368020 3.291218 2.744046 4.161945 27 H 3.732806 5.429540 4.408066 3.349270 4.119878 28 C 2.429240 3.745350 2.654713 1.482823 2.892742 29 H 3.400698 4.214476 2.930446 2.174751 3.908645 30 H 2.722941 4.386438 3.480314 2.157916 2.757571 6 7 8 9 10 6 H 0.000000 7 C 3.503887 0.000000 8 H 4.053967 1.108401 0.000000 9 H 4.252996 1.108708 1.770115 0.000000 10 C 3.853283 1.539094 2.184577 2.184065 0.000000 11 H 4.943875 2.180064 2.629857 2.408896 1.104356 12 H 3.895006 2.177292 2.405385 3.070542 1.107087 13 C 3.495142 2.533840 3.475837 2.967333 1.536331 14 H 4.322440 3.493381 4.329312 3.903438 2.180938 15 H 3.922621 2.757130 3.823135 2.775892 2.172933 16 C 2.189063 3.032876 3.897049 3.699227 2.530743 17 H 2.504409 3.687000 4.358362 4.516651 2.954654 18 H 2.545026 3.911275 4.862395 4.389997 3.476329 19 C 3.226077 4.109804 4.904414 4.008778 4.955825 20 H 3.633010 5.099584 5.930137 5.040884 5.789468 21 H 3.284996 3.601873 4.552813 3.421374 4.226218 22 C 4.505623 4.595711 5.217147 4.205747 5.723242 23 H 4.924156 5.474150 5.996012 5.176780 6.654216 24 H 5.332835 5.154318 5.861962 4.585982 6.160217 25 C 4.756145 3.896201 4.270885 3.394044 5.258730 26 H 4.996077 3.419251 3.878527 2.665411 4.689808 27 H 5.776235 4.829499 5.062907 4.251220 6.238856 28 C 4.024010 3.324824 3.405816 3.223478 4.807480 29 H 4.628554 3.129605 2.904286 2.980223 4.667868 30 H 4.411949 4.308873 4.277615 4.308994 5.771088 11 12 13 14 15 11 H 0.000000 12 H 1.770061 0.000000 13 C 2.180473 2.172971 0.000000 14 H 2.478149 2.540386 1.104424 0.000000 15 H 2.540402 3.087730 1.107023 1.770669 0.000000 16 C 3.490230 2.754103 1.537361 2.178459 2.176262 17 H 3.892403 2.759004 2.182264 2.411323 3.072159 18 H 4.327662 3.819363 2.180931 2.614919 2.408875 19 C 5.719357 5.646933 4.450871 5.431775 3.995501 20 H 6.576659 6.443483 5.063356 5.940520 4.594235 21 H 4.902123 5.030230 3.579225 4.516647 2.979997 22 C 6.329404 6.496112 5.506834 6.533749 4.934498 23 H 7.324192 7.343774 6.443563 7.476980 5.941780 24 H 6.636268 7.044216 5.828615 6.781193 5.077387 25 C 5.752374 6.007750 5.463157 6.537027 4.988519 26 H 5.013797 5.556136 4.948459 5.972425 4.372496 27 H 6.653004 6.980393 6.525729 7.591163 6.020419 28 C 5.446895 5.310605 5.268817 6.369208 5.112717 29 H 5.162477 5.121293 5.428448 6.492443 5.339759 30 H 6.468929 6.165220 6.205007 7.304364 6.102272 16 17 18 19 20 16 C 0.000000 17 H 1.109595 0.000000 18 H 1.110460 1.769411 0.000000 19 C 3.891453 4.862923 3.689905 0.000000 20 H 4.334142 5.235727 3.868903 1.100851 0.000000 21 H 3.278809 4.345524 3.056549 1.104396 1.774142 22 C 5.216744 6.218865 5.147370 1.568738 2.212547 23 H 5.975390 6.908407 5.864023 2.185864 2.467060 24 H 5.716571 6.778512 5.528075 2.187284 2.570659 25 C 5.417086 6.380112 5.650697 2.626503 3.564218 26 H 5.204312 6.210009 5.485170 2.987407 3.980016 27 H 6.518809 7.472958 6.746316 3.552929 4.359193 28 C 5.046096 5.831210 5.508902 3.085853 4.077869 29 H 5.431345 6.155149 6.052011 4.046142 5.088880 30 H 5.793986 6.500010 6.210027 3.566187 4.390646 21 22 23 24 25 21 H 0.000000 22 C 2.207607 0.000000 23 H 3.095927 1.105962 0.000000 24 H 2.479177 1.103596 1.771588 0.000000 25 C 2.967135 1.548349 2.175893 2.175911 0.000000 26 H 2.911314 2.172876 3.067703 2.414024 1.106189 27 H 3.977148 2.175628 2.417191 2.559846 1.103712 28 C 3.498069 2.632123 3.000298 3.556227 1.567916 29 H 4.266134 3.561077 4.004645 4.349549 2.210210 30 H 4.225712 3.014011 2.971186 4.012760 2.208635 26 27 28 29 30 26 H 0.000000 27 H 1.773837 0.000000 28 C 2.180762 2.186652 0.000000 29 H 2.432990 2.598160 1.101632 0.000000 30 H 3.087059 2.453450 1.105591 1.776046 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7181614 0.6649484 0.5880350 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0946160255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000229 0.000098 0.000241 Rot= 1.000000 0.000041 -0.000039 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) = 0.870413513807E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.93D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.60D-03 Max=3.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.73D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.42D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.34D-06 Max=5.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.94D-07 Max=8.10D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 76 RMS=1.11D-07 Max=1.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=2.87D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=4.27D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007134167 0.001845457 -0.000918578 2 6 0.003208116 0.000804242 0.000361800 3 6 0.000838795 -0.002021773 0.000535355 4 6 -0.000876299 -0.001836852 -0.000974442 5 1 -0.001116265 0.000538124 0.000257413 6 1 -0.000268711 -0.000339701 0.000779941 7 6 -0.000588453 -0.000868896 0.000542953 8 1 -0.000110688 -0.000107065 0.000004295 9 1 -0.000067043 -0.000081053 0.000029060 10 6 -0.000059303 0.000434449 0.000448558 11 1 -0.000042342 0.000068778 0.000023762 12 1 -0.000026527 0.000068110 0.000025506 13 6 0.001233931 0.000470929 0.000482264 14 1 0.000096921 0.000123712 0.000108806 15 1 0.000045840 -0.000034725 -0.000013064 16 6 0.003216609 0.000778139 -0.000435206 17 1 0.000306350 0.000086169 0.000017528 18 1 0.000212355 0.000046353 -0.000094388 19 6 -0.000338628 -0.000642524 -0.000692734 20 1 -0.000002908 -0.000044026 -0.000004582 21 1 0.000100127 -0.000020305 -0.000254064 22 6 0.000188607 0.000138308 0.000707005 23 1 -0.000044206 0.000012427 0.000157742 24 1 0.000119314 0.000049218 0.000077550 25 6 0.000385451 0.000116916 -0.000295861 26 1 0.000034253 0.000029496 -0.000041564 27 1 0.000035387 0.000017494 -0.000052063 28 6 0.000511244 0.000255018 -0.000738383 29 1 0.000149811 -0.000020711 -0.000022246 30 1 -0.000007568 0.000134291 -0.000022364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134167 RMS 0.001037073 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 = 0.000001206 at pt 19 Maximum DWI gradient std dev = 0.014403159 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.53508 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274830 -1.020202 -0.849492 2 6 0 1.131688 -0.830766 -0.887789 3 6 0 0.544651 0.385744 -0.587520 4 6 0 -0.839707 0.329103 -0.874634 5 1 0 -1.918301 -1.427409 -1.615433 6 1 0 0.787820 -1.473366 -1.696660 7 6 0 1.274906 1.508622 0.079155 8 1 0 1.267520 2.398973 -0.580967 9 1 0 0.738878 1.808618 1.001927 10 6 0 2.723466 1.109810 0.414442 11 1 0 3.142866 1.803129 1.164675 12 1 0 3.355499 1.208970 -0.489101 13 6 0 2.789780 -0.335869 0.930302 14 1 0 3.816231 -0.579701 1.256714 15 1 0 2.144763 -0.439590 1.823987 16 6 0 2.333846 -1.323224 -0.155818 17 1 0 3.161933 -1.515485 -0.868542 18 1 0 2.097875 -2.306723 0.303148 19 6 0 -1.498224 -1.486088 0.551344 20 1 0 -1.757099 -2.553069 0.627576 21 1 0 -0.641847 -1.309407 1.225634 22 6 0 -2.713856 -0.586276 0.971582 23 1 0 -3.610309 -0.934833 0.425613 24 1 0 -2.916213 -0.745950 2.044501 25 6 0 -2.522526 0.928343 0.710898 26 1 0 -1.836996 1.336471 1.477039 27 1 0 -3.490329 1.442134 0.842941 28 6 0 -1.948092 1.299946 -0.701148 29 1 0 -1.625198 2.352781 -0.722366 30 1 0 -2.730198 1.182790 -1.473689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414266 0.000000 3 C 2.314266 1.383716 0.000000 4 C 1.417952 2.287328 1.414952 0.000000 5 H 1.080064 3.191846 3.226494 2.190315 0.000000 6 H 2.275429 1.088785 2.178443 2.563877 2.707729 7 C 3.709245 2.535396 1.496190 2.602416 4.657089 8 H 4.269240 3.247123 2.139083 2.968335 5.085349 9 H 3.935098 3.269813 2.142110 2.863979 4.937919 10 C 4.703281 2.827613 2.505081 3.868775 5.666028 11 H 5.616414 3.898057 3.439461 4.710884 6.616705 12 H 5.151606 3.043816 2.930573 4.303785 6.002674 13 C 4.489659 2.509910 2.804481 4.107695 5.462440 14 H 5.527120 3.445098 3.877695 5.200609 6.469366 15 H 4.379294 2.921142 3.009469 4.096401 5.414229 16 C 3.687215 1.491134 2.511605 3.649428 4.496897 17 H 4.464363 2.142687 3.247124 4.406322 5.135600 18 H 3.789308 2.128449 3.233446 4.118754 4.536939 19 C 1.493082 3.068711 2.995681 2.400411 2.207901 20 H 2.182657 3.688868 3.925701 3.377152 2.514793 21 H 2.188711 2.800193 2.751153 2.671140 3.116877 22 C 2.361227 4.278462 3.740787 2.785474 2.834265 23 H 2.662262 4.921624 4.475942 3.311255 2.696552 24 H 3.338345 4.999102 4.492866 3.740182 3.854262 25 C 2.790769 4.359306 3.374593 2.388489 3.365483 26 H 3.358971 4.370630 3.292192 2.745859 4.148376 27 H 3.719659 5.433649 4.409449 3.348835 4.092573 28 C 2.420408 3.749642 2.657526 1.483628 2.876677 29 H 3.393514 4.214589 2.931836 2.176110 3.895294 30 H 2.713096 4.394524 3.484998 2.159074 2.737226 6 7 8 9 10 6 H 0.000000 7 C 3.504715 0.000000 8 H 4.058312 1.108395 0.000000 9 H 4.249257 1.108527 1.770180 0.000000 10 C 3.856978 1.539413 2.184619 2.184504 0.000000 11 H 4.946605 2.180450 2.630441 2.409497 1.104282 12 H 3.904626 2.177515 2.405037 3.070741 1.107109 13 C 3.493233 2.534057 3.475712 2.968190 1.536391 14 H 4.323463 3.493719 4.329607 3.903727 2.181285 15 H 3.912154 2.756197 3.822408 2.776100 2.173098 16 C 2.187907 3.032478 3.895197 3.700369 2.529161 17 H 2.514750 3.688390 4.358266 4.518795 2.954737 18 H 2.531790 3.909515 4.859499 4.389897 3.475118 19 C 3.206194 4.108711 4.901548 4.007834 4.957832 20 H 3.611709 5.098152 5.927193 5.039280 5.791163 21 H 3.257397 3.595782 4.545501 3.417386 4.223266 22 C 4.490899 4.592957 5.212818 4.202119 5.722899 23 H 4.913003 5.473193 5.993387 5.174368 6.655628 24 H 5.314629 5.148899 5.855531 4.579570 6.156859 25 C 4.745834 3.893112 4.265691 3.390625 5.257495 26 H 4.985700 3.415794 3.873283 2.661537 4.688101 27 H 5.766478 4.826516 5.057686 4.248033 6.237411 28 C 4.020885 3.322671 3.400363 3.221649 4.806677 29 H 4.627236 3.125004 2.896541 2.976266 4.663495 30 H 4.413765 4.307940 4.272915 4.307531 5.771725 11 12 13 14 15 11 H 0.000000 12 H 1.770088 0.000000 13 C 2.180576 2.172849 0.000000 14 H 2.477856 2.541552 1.104355 0.000000 15 H 2.541789 3.087720 1.107013 1.770660 0.000000 16 C 3.488882 2.750793 1.537011 2.178426 2.176279 17 H 3.891983 2.757553 2.183079 2.412574 3.072768 18 H 4.327253 3.816985 2.180899 2.616227 2.408596 19 C 5.721437 5.648407 4.455737 5.437143 3.998266 20 H 6.578343 6.445042 5.067714 5.945755 4.595945 21 H 4.900576 5.026064 3.579254 4.517510 2.979899 22 C 6.328328 6.495658 5.509484 6.536312 4.935006 23 H 7.324481 7.345412 6.447837 7.481333 5.943195 24 H 6.632069 7.040968 5.828204 6.780417 5.075032 25 C 5.750464 6.005825 5.465068 6.538498 4.989368 26 H 5.011423 5.553735 4.950020 5.973209 4.373690 27 H 6.650798 6.978114 6.527534 7.592420 6.021428 28 C 5.445397 5.308609 5.271144 6.371320 5.114074 29 H 5.157275 5.115669 5.426987 6.490406 5.337964 30 H 6.468281 6.164885 6.209320 7.308707 6.105081 16 17 18 19 20 16 C 0.000000 17 H 1.109355 0.000000 18 H 1.110677 1.769502 0.000000 19 C 3.900175 4.871757 3.696887 0.000000 20 H 4.343047 5.245172 3.876437 1.100580 0.000000 21 H 3.280755 4.347044 3.058054 1.104204 1.774304 22 C 5.224310 6.226908 5.153590 1.569720 2.214046 23 H 5.985139 6.919195 5.872005 2.186456 2.468575 24 H 5.721693 6.783942 5.532576 2.188153 2.572334 25 C 5.422648 6.385923 5.655088 2.627571 3.565537 26 H 5.209234 6.214877 5.489453 2.989735 3.982021 27 H 6.524243 7.478588 6.750802 3.553588 4.360288 28 C 5.051080 5.836697 5.512397 3.087572 4.080161 29 H 5.432129 6.156418 6.051771 4.046650 5.089902 30 H 5.801847 6.508771 6.216440 3.569513 4.395324 21 22 23 24 25 21 H 0.000000 22 C 2.209227 0.000000 23 H 3.097113 1.105984 0.000000 24 H 2.482089 1.103449 1.771509 0.000000 25 C 2.968069 1.548753 2.176255 2.176406 0.000000 26 H 2.914148 2.172862 3.067403 2.413130 1.106116 27 H 3.978855 2.175754 2.416305 2.561458 1.103657 28 C 3.496783 2.634816 3.004462 3.558305 1.569056 29 H 4.263017 3.562681 4.008358 4.350219 2.210988 30 H 4.225944 3.018146 2.977628 4.016503 2.209138 26 27 28 29 30 26 H 0.000000 27 H 1.773910 0.000000 28 C 2.181325 2.186989 0.000000 29 H 2.432104 2.599650 1.101441 0.000000 30 H 3.086782 2.451904 1.105547 1.776060 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7196045 0.6636541 0.5872538 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0283302006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000196 0.000129 0.000238 Rot= 1.000000 0.000033 -0.000039 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) = 0.864109221791E-01 A.U. after 14 cycles NFock= 13 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=8.92D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.57D-03 Max=3.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.62D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.07D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.32D-06 Max=5.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.88D-07 Max=7.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.28D-07 Max=1.97D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.33D-08 Max=3.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=3.55D-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 -0.008225143 0.002111682 -0.001090200 2 6 0.003542402 0.000662947 0.000566557 3 6 0.000858731 -0.002375177 0.000580275 4 6 -0.000968364 -0.002092780 -0.001165886 5 1 -0.001291333 0.000633373 0.000291967 6 1 -0.000266871 -0.000393962 0.000830983 7 6 -0.000748182 -0.001073592 0.000624406 8 1 -0.000136992 -0.000124427 0.000011150 9 1 -0.000085939 -0.000107499 0.000035434 10 6 -0.000113134 0.000562996 0.000557961 11 1 -0.000061030 0.000088628 0.000031902 12 1 -0.000033385 0.000090786 0.000034313 13 6 0.001536666 0.000616130 0.000572835 14 1 0.000122774 0.000157203 0.000128172 15 1 0.000062463 -0.000042700 -0.000014707 16 6 0.003896241 0.000955826 -0.000518018 17 1 0.000364945 0.000137309 0.000003783 18 1 0.000301365 0.000046937 -0.000114115 19 6 -0.000589577 -0.000786347 -0.000930861 20 1 -0.000026085 -0.000053832 -0.000019566 21 1 0.000109290 -0.000041342 -0.000313395 22 6 0.000236958 0.000207083 0.000922212 23 1 -0.000062867 0.000021639 0.000213200 24 1 0.000159943 0.000068905 0.000102945 25 6 0.000484467 0.000178361 -0.000356730 26 1 0.000042618 0.000039277 -0.000049563 27 1 0.000043774 0.000023230 -0.000061575 28 6 0.000658340 0.000340785 -0.000826507 29 1 0.000188111 -0.000022598 -0.000019558 30 1 -0.000000184 0.000171159 -0.000027414 ------------------------------------------------------------------- Cartesian Forces: Max 0.008225143 RMS 0.001203419 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 = 0.000001026 at pt 19 Maximum DWI gradient std dev = 0.010275887 at pt 24 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 0.71342 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291793 -1.015777 -0.851739 2 6 0 1.138941 -0.829403 -0.886263 3 6 0 0.546447 0.380611 -0.586374 4 6 0 -0.841722 0.324799 -0.877087 5 1 0 -1.951230 -1.412472 -1.609841 6 1 0 0.780541 -1.484877 -1.678972 7 6 0 1.273271 1.506312 0.080455 8 1 0 1.264003 2.395913 -0.580641 9 1 0 0.736657 1.805815 1.002855 10 6 0 2.723170 1.111046 0.415637 11 1 0 3.141184 1.805453 1.165535 12 1 0 3.354650 1.211387 -0.488192 13 6 0 2.793080 -0.334509 0.931494 14 1 0 3.819460 -0.575637 1.259898 15 1 0 2.146405 -0.440672 1.823681 16 6 0 2.342094 -1.321161 -0.156903 17 1 0 3.171072 -1.511560 -0.868727 18 1 0 2.106071 -2.305698 0.300261 19 6 0 -1.499651 -1.487784 0.549304 20 1 0 -1.758148 -2.554482 0.626872 21 1 0 -0.639146 -1.310691 1.217955 22 6 0 -2.713356 -0.585771 0.973609 23 1 0 -3.612088 -0.934198 0.431266 24 1 0 -2.911938 -0.744097 2.047294 25 6 0 -2.521476 0.928758 0.710151 26 1 0 -1.835904 1.337524 1.475820 27 1 0 -3.489212 1.442766 0.841384 28 6 0 -1.946643 1.300704 -0.702836 29 1 0 -1.620348 2.352331 -0.722730 30 1 0 -2.730161 1.187194 -1.474415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438113 0.000000 3 C 2.323670 1.380260 0.000000 4 C 1.414337 2.292443 1.419381 0.000000 5 H 1.080252 3.226871 3.240528 2.187704 0.000000 6 H 2.280117 1.089258 2.174538 2.559235 2.733605 7 C 3.716109 2.531433 1.496708 2.605006 4.666241 8 H 4.271442 3.242177 2.139243 2.968413 5.089281 9 H 3.938973 3.267258 2.143137 2.866857 4.940475 10 C 4.716942 2.823131 2.505131 3.872696 5.685132 11 H 5.628500 3.893754 3.439770 4.714677 6.632528 12 H 5.165448 3.038528 2.930159 4.306602 6.024541 13 C 4.508905 2.507057 2.804047 4.113081 5.488977 14 H 5.547760 3.443194 3.877595 5.206161 6.498966 15 H 4.394294 2.917172 3.007114 4.099878 5.433607 16 C 3.712302 1.490425 2.510940 3.655753 4.533431 17 H 4.490350 2.143642 3.247875 4.413026 5.176586 18 H 3.812673 2.126646 3.230295 4.122517 4.572530 19 C 1.492955 3.075140 2.994525 2.398524 2.207147 20 H 2.184351 3.695754 3.924015 3.375201 2.518799 21 H 2.190104 2.796599 2.742579 2.665533 3.119031 22 C 2.353219 4.284702 3.740823 2.785179 2.817531 23 H 2.652645 4.931444 4.478586 3.312369 2.674567 24 H 3.332128 5.002265 4.490167 3.739029 3.839834 25 C 2.780798 4.363292 3.375439 2.388653 3.344981 26 H 3.354342 4.373181 3.293011 2.747759 4.134861 27 H 3.706717 5.437584 4.410579 3.348461 4.065252 28 C 2.411863 3.753909 2.660006 1.484454 2.860770 29 H 3.386553 4.214719 2.932793 2.177377 3.882035 30 H 2.703647 4.402561 3.489320 2.160261 2.717229 6 7 8 9 10 6 H 0.000000 7 C 3.505079 0.000000 8 H 4.062093 1.108388 0.000000 9 H 4.245324 1.108367 1.770245 0.000000 10 C 3.860053 1.539737 2.184633 2.184894 0.000000 11 H 4.948750 2.180821 2.630890 2.410023 1.104212 12 H 3.913289 2.177724 2.404674 3.070904 1.107132 13 C 3.491159 2.534306 3.475605 2.968999 1.536433 14 H 4.324200 3.494092 4.329902 3.903980 2.181635 15 H 3.901862 2.755349 3.821729 2.776301 2.173264 16 C 2.186765 3.032049 3.893388 3.701411 2.527578 17 H 2.524251 3.689193 4.357552 4.520418 2.954365 18 H 2.519551 3.908105 4.856976 4.390156 3.473940 19 C 3.188181 4.107740 4.898741 4.006817 4.960242 20 H 3.592479 5.096873 5.924347 5.037619 5.793352 21 H 3.230795 3.589812 4.538264 3.413461 4.220628 22 C 4.477934 4.589959 5.208216 4.197991 5.722441 23 H 4.904237 5.472284 5.990815 5.171651 6.657234 24 H 5.297944 5.142837 5.848435 4.572215 6.152910 25 C 4.736756 3.889754 4.260110 3.386789 5.256071 26 H 4.976388 3.412111 3.867641 2.657267 4.686197 27 H 5.757958 4.823308 5.052099 4.244508 6.235783 28 C 4.018686 3.320190 3.394505 3.219413 4.805632 29 H 4.626320 3.119918 2.888178 2.971834 4.658628 30 H 4.416654 4.306614 4.267691 4.305623 5.772081 11 12 13 14 15 11 H 0.000000 12 H 1.770111 0.000000 13 C 2.180685 2.172709 0.000000 14 H 2.477610 2.542700 1.104286 0.000000 15 H 2.543191 3.087703 1.107004 1.770644 0.000000 16 C 3.487563 2.747512 1.536710 2.178472 2.176297 17 H 3.891233 2.755531 2.183832 2.414002 3.073403 18 H 4.326860 3.814510 2.180830 2.617196 2.408476 19 C 5.723854 5.650324 4.461351 5.443335 4.001776 20 H 6.580474 6.447157 5.072942 5.951996 4.598486 21 H 4.899388 5.022173 3.579828 4.518986 2.980459 22 C 6.326960 6.495178 5.512326 6.539094 4.935682 23 H 7.324720 7.347407 6.452599 7.486194 5.944967 24 H 6.627065 7.037239 5.827521 6.779387 5.072367 25 C 5.748190 6.003729 5.467114 6.540099 4.990431 26 H 5.008657 5.551136 4.951715 5.974106 4.375131 27 H 6.648216 6.975655 6.529473 7.593800 6.022660 28 C 5.443488 5.306388 5.273512 6.373454 5.115537 29 H 5.151389 5.109537 5.425303 6.488091 5.336057 30 H 6.467169 6.164264 6.213708 7.313110 6.108051 16 17 18 19 20 16 C 0.000000 17 H 1.109121 0.000000 18 H 1.110864 1.769579 0.000000 19 C 3.909667 4.881294 3.705704 0.000000 20 H 4.352857 5.255635 3.885969 1.100310 0.000000 21 H 3.283007 4.348833 3.060788 1.104050 1.774418 22 C 5.232248 6.235204 5.161243 1.570586 2.215507 23 H 5.995662 6.930699 5.881796 2.186957 2.469955 24 H 5.726808 6.789343 5.538153 2.188972 2.574165 25 C 5.428464 6.391643 5.660734 2.628625 3.566870 26 H 5.214408 6.219645 5.494922 2.992300 3.984277 27 H 6.529930 7.484110 6.756552 3.554122 4.361260 28 C 5.056231 5.841862 5.516958 3.089226 4.082415 29 H 5.432831 6.157002 6.052268 4.047113 5.090896 30 H 5.809944 6.517260 6.224059 3.572827 4.400040 21 22 23 24 25 21 H 0.000000 22 C 2.210783 0.000000 23 H 3.098227 1.106010 0.000000 24 H 2.484837 1.103314 1.771411 0.000000 25 C 2.969202 1.549201 2.176653 2.176891 0.000000 26 H 2.917493 2.172832 3.067025 2.411965 1.106050 27 H 3.980729 2.175867 2.415213 2.563169 1.103603 28 C 3.495478 2.637632 3.009100 3.560368 1.570130 29 H 4.259900 3.564362 4.012482 4.350759 2.211728 30 H 4.226183 3.022665 2.984915 4.020617 2.209676 26 27 28 29 30 26 H 0.000000 27 H 1.773982 0.000000 28 C 2.181779 2.187308 0.000000 29 H 2.431033 2.601233 1.101264 0.000000 30 H 3.086451 2.450387 1.105495 1.776024 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7209303 0.6623381 0.5864468 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9555982679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000161 0.000161 0.000232 Rot= 1.000000 0.000024 -0.000040 0.000019 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) = 0.857070781402E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=8.91D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.54D-03 Max=3.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.52D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.79D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.29D-06 Max=5.71D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.03D-07 Max=9.34D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.42D-07 Max=2.30D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.29D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=3.15D-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 -0.008806070 0.002241601 -0.001213574 2 6 0.003620983 0.000389972 0.000769337 3 6 0.000798579 -0.002614432 0.000582208 4 6 -0.000997141 -0.002222998 -0.001299770 5 1 -0.001379031 0.000694008 0.000309490 6 1 -0.000233895 -0.000418133 0.000832453 7 6 -0.000894916 -0.001247138 0.000666801 8 1 -0.000159679 -0.000136160 0.000018862 9 1 -0.000103306 -0.000132998 0.000039962 10 6 -0.000182687 0.000682035 0.000646202 11 1 -0.000081419 0.000106325 0.000039926 12 1 -0.000039612 0.000113179 0.000042883 13 6 0.001782801 0.000751901 0.000629584 14 1 0.000144859 0.000186340 0.000138989 15 1 0.000079506 -0.000048878 -0.000015320 16 6 0.004397864 0.001101543 -0.000579173 17 1 0.000404173 0.000194634 -0.000016122 18 1 0.000391561 0.000043370 -0.000130189 19 6 -0.000882920 -0.000898324 -0.001164336 20 1 -0.000058754 -0.000060782 -0.000040139 21 1 0.000107133 -0.000068333 -0.000359901 22 6 0.000276383 0.000289056 0.001120056 23 1 -0.000081994 0.000033255 0.000267644 24 1 0.000199773 0.000089255 0.000126684 25 6 0.000569088 0.000249602 -0.000395979 26 1 0.000049351 0.000048978 -0.000054495 27 1 0.000050777 0.000029293 -0.000067978 28 6 0.000797119 0.000423630 -0.000850436 29 1 0.000220528 -0.000022754 -0.000012983 30 1 0.000010946 0.000202952 -0.000030687 ------------------------------------------------------------------- Cartesian Forces: Max 0.008806070 RMS 0.001303401 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.008017831 at pt 24 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 0.89176 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308520 -1.011459 -0.854059 2 6 0 1.145750 -0.828747 -0.884484 3 6 0 0.547973 0.375411 -0.585310 4 6 0 -0.843633 0.320579 -0.879611 5 1 0 -1.983540 -1.397311 -1.604301 6 1 0 0.774782 -1.495776 -1.662196 7 6 0 1.271458 1.503825 0.081733 8 1 0 1.260200 2.392800 -0.580159 9 1 0 0.734178 1.802606 1.003812 10 6 0 2.722747 1.112431 0.416913 11 1 0 3.139126 1.808024 1.166528 12 1 0 3.353715 1.214169 -0.487148 13 6 0 2.796612 -0.332977 0.932699 14 1 0 3.822970 -0.571192 1.263063 15 1 0 2.148339 -0.441815 1.823391 16 6 0 2.350690 -1.318962 -0.158029 17 1 0 3.180412 -1.506535 -0.869396 18 1 0 2.115804 -2.304841 0.297202 19 6 0 -1.501580 -1.489574 0.546942 20 1 0 -1.759957 -2.555942 0.625692 21 1 0 -0.636727 -1.312564 1.209786 22 6 0 -2.712815 -0.585126 0.975878 23 1 0 -3.614221 -0.933322 0.437787 24 1 0 -2.907028 -0.741889 2.050467 25 6 0 -2.520334 0.929293 0.709391 26 1 0 -1.834738 1.338736 1.474589 27 1 0 -3.488015 1.443507 0.839797 28 6 0 -1.945019 1.301572 -0.704426 29 1 0 -1.615092 2.351923 -0.722897 30 1 0 -2.729852 1.192016 -1.475159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.461250 0.000000 3 C 2.332853 1.377257 0.000000 4 C 1.411062 2.297524 1.423442 0.000000 5 H 1.080461 3.260960 3.254143 2.185340 0.000000 6 H 2.286438 1.089670 2.170822 2.555554 2.760686 7 C 3.722720 2.527898 1.497228 2.607271 4.674859 8 H 4.273444 3.237912 2.139428 2.968145 5.092706 9 H 3.942494 3.264823 2.144030 2.869350 4.942440 10 C 4.730476 2.819349 2.505452 3.876477 5.703793 11 H 5.640373 3.890084 3.440260 4.718214 6.647809 12 H 5.179235 3.034219 2.930074 4.309322 6.046002 13 C 4.528240 2.504653 2.804022 4.118614 5.515345 14 H 5.568504 3.441773 3.877905 5.211861 6.528385 15 H 4.409434 2.913329 3.005140 4.103578 5.452932 16 C 3.737491 1.489942 2.510629 3.662305 4.569835 17 H 4.516176 2.144638 3.248409 4.419433 5.217127 18 H 3.837217 2.125144 3.228106 4.127467 4.609115 19 C 1.492874 3.081238 2.993465 2.396789 2.206500 20 H 2.186066 3.702292 3.922486 3.373419 2.522951 21 H 2.191217 2.792359 2.734071 2.659990 3.120925 22 C 2.345735 4.290550 3.740679 2.785135 2.801572 23 H 2.644093 4.941322 4.481447 3.314206 2.654153 24 H 3.326284 5.004647 4.486949 3.737886 3.826190 25 C 2.771171 4.367072 3.376025 2.388888 3.324817 26 H 3.350064 4.375673 3.293705 2.749762 4.121609 27 H 3.694077 5.441329 4.411458 3.348146 4.038231 28 C 2.403671 3.758129 2.662137 1.485291 2.845212 29 H 3.379871 4.214857 2.933322 2.178547 3.869029 30 H 2.694670 4.410518 3.493252 2.161458 2.697827 6 7 8 9 10 6 H 0.000000 7 C 3.505079 0.000000 8 H 4.065398 1.108379 0.000000 9 H 4.241294 1.108229 1.770309 0.000000 10 C 3.862643 1.540057 2.184615 2.185223 0.000000 11 H 4.950444 2.181170 2.631205 2.410453 1.104148 12 H 3.921152 2.177916 2.404294 3.071025 1.107157 13 C 3.489037 2.534577 3.475509 2.969749 1.536456 14 H 4.324748 3.494489 4.330186 3.904199 2.181983 15 H 3.891890 2.754598 3.821111 2.776506 2.173432 16 C 2.185696 3.031560 3.891599 3.702320 2.525997 17 H 2.532923 3.689311 4.356109 4.521436 2.953478 18 H 2.508418 3.907080 4.854858 4.390821 3.472817 19 C 3.172090 4.106896 4.895979 4.005719 4.963092 20 H 3.575372 5.095789 5.921610 5.035933 5.796136 21 H 3.205340 3.584093 4.531220 3.409705 4.218450 22 C 4.466772 4.586680 5.203281 4.193304 5.721842 23 H 4.897921 5.471409 5.988262 5.168583 6.659032 24 H 5.282797 5.136038 5.840570 4.563806 6.148282 25 C 4.728973 3.886094 4.254084 3.382485 5.254426 26 H 4.968247 3.408189 3.861564 2.652571 4.684075 27 H 5.750721 4.819842 5.046085 4.240608 6.233940 28 C 4.017437 3.317329 3.388162 3.216707 4.804291 29 H 4.625859 3.114300 2.879122 2.966873 4.653209 30 H 4.420596 4.304836 4.261856 4.303210 5.772097 11 12 13 14 15 11 H 0.000000 12 H 1.770129 0.000000 13 C 2.180798 2.172553 0.000000 14 H 2.477425 2.543807 1.104219 0.000000 15 H 2.544584 3.087685 1.106994 1.770620 0.000000 16 C 3.486277 2.744291 1.536457 2.178595 2.176317 17 H 3.890115 2.752885 2.184511 2.415602 3.074070 18 H 4.326497 3.811962 2.180734 2.617794 2.408563 19 C 5.726621 5.652738 4.467771 5.450421 4.006124 20 H 6.583139 6.449944 5.079188 5.959409 4.602042 21 H 4.898674 5.018723 3.581087 4.521213 2.981829 22 C 6.325245 6.494666 5.515363 6.542107 4.936561 23 H 7.324871 7.349785 6.457873 7.491598 5.947148 24 H 6.621132 7.032962 5.826502 6.778055 5.069354 25 C 5.745488 6.001442 5.469288 6.541829 4.991738 26 H 5.005442 5.548330 4.953551 5.975134 4.376862 27 H 6.645195 6.972993 6.531543 7.595306 6.024150 28 C 5.441092 5.303906 5.275887 6.375575 5.117111 29 H 5.144738 5.102852 5.423358 6.485457 5.334038 30 H 6.465514 6.163313 6.218133 7.317529 6.111184 16 17 18 19 20 16 C 0.000000 17 H 1.108903 0.000000 18 H 1.111018 1.769642 0.000000 19 C 3.919958 4.891559 3.716517 0.000000 20 H 4.363686 5.267237 3.897753 1.100046 0.000000 21 H 3.285668 4.350997 3.064938 1.103932 1.774486 22 C 5.240548 6.243729 5.170452 1.571337 2.216908 23 H 6.006985 6.942934 5.893557 2.187369 2.471133 24 H 5.731847 6.794646 5.544871 2.189727 2.576149 25 C 5.434515 6.397213 5.667742 2.629671 3.568199 26 H 5.219828 6.224272 5.501697 2.995140 3.986820 27 H 6.535852 7.489460 6.763675 3.554525 4.362066 28 C 5.061508 5.846599 5.522658 3.090802 4.084590 29 H 5.433406 6.156786 6.053563 4.047526 5.091838 30 H 5.818225 6.525361 6.232948 3.576096 4.404708 21 22 23 24 25 21 H 0.000000 22 C 2.212244 0.000000 23 H 3.099239 1.106036 0.000000 24 H 2.487304 1.103193 1.771300 0.000000 25 C 2.970572 1.549687 2.177083 2.177354 0.000000 26 H 2.921429 2.172782 3.066557 2.410487 1.105991 27 H 3.982796 2.175961 2.413888 2.565000 1.103552 28 C 3.494216 2.640561 3.014239 3.562391 1.571132 29 H 4.256868 3.566103 4.017031 4.351128 2.212416 30 H 4.226467 3.027557 2.993081 4.025098 2.210243 26 27 28 29 30 26 H 0.000000 27 H 1.774053 0.000000 28 C 2.182120 2.187603 0.000000 29 H 2.429760 2.602897 1.101104 0.000000 30 H 3.086060 2.448893 1.105439 1.775943 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7221316 0.6610082 0.5856192 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8768960186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000124 0.000192 0.000225 Rot= 1.000000 0.000015 -0.000041 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) = 0.849623351970E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.51D-03 Max=3.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.43D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.25D-06 Max=5.76D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.22D-07 Max=9.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.46D-07 Max=2.32D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.21D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=2.71D-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 -0.008978928 0.002263757 -0.001300554 2 6 0.003522730 0.000047309 0.000963634 3 6 0.000690270 -0.002773558 0.000555943 4 6 -0.000981694 -0.002259975 -0.001382063 5 1 -0.001395409 0.000723237 0.000310411 6 1 -0.000185934 -0.000424234 0.000800907 7 6 -0.001029866 -0.001393885 0.000679344 8 1 -0.000179650 -0.000144008 0.000026333 9 1 -0.000119252 -0.000156735 0.000042858 10 6 -0.000265532 0.000791158 0.000713734 11 1 -0.000102873 0.000121612 0.000047741 12 1 -0.000045378 0.000135041 0.000051022 13 6 0.001973105 0.000876109 0.000654208 14 1 0.000163172 0.000211024 0.000141810 15 1 0.000096552 -0.000053363 -0.000015073 16 6 0.004739238 0.001221268 -0.000624681 17 1 0.000426349 0.000254447 -0.000040071 18 1 0.000477929 0.000037503 -0.000143739 19 6 -0.001197082 -0.000983700 -0.001384062 20 1 -0.000099404 -0.000065182 -0.000065276 21 1 0.000095139 -0.000100376 -0.000392977 22 6 0.000307078 0.000383585 0.001294899 23 1 -0.000100365 0.000047069 0.000319080 24 1 0.000237950 0.000109350 0.000147810 25 6 0.000641319 0.000328718 -0.000413244 26 1 0.000054508 0.000058540 -0.000056419 27 1 0.000056541 0.000036027 -0.000071962 28 6 0.000927650 0.000501354 -0.000824170 29 1 0.000247416 -0.000021668 -0.000003536 30 1 0.000024423 0.000229575 -0.000031908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008978928 RMS 0.001353005 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 = 0.000000669 at pt 33 Maximum DWI gradient std dev = 0.006636739 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.07010 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324897 -1.007282 -0.856464 2 6 0 1.152101 -0.828801 -0.882431 3 6 0 0.549231 0.370106 -0.584328 4 6 0 -0.845438 0.316449 -0.882189 5 1 0 -2.014883 -1.382100 -1.598962 6 1 0 0.770422 -1.506191 -1.646370 7 6 0 1.269445 1.501144 0.082983 8 1 0 1.256065 2.389612 -0.579534 9 1 0 0.731413 1.798967 1.004793 10 6 0 2.722172 1.113978 0.418269 11 1 0 3.136641 1.810850 1.167670 12 1 0 3.352678 1.217360 -0.485958 13 6 0 2.800369 -0.331262 0.933896 14 1 0 3.826770 -0.566353 1.266144 15 1 0 2.150597 -0.443016 1.823121 16 6 0 2.359600 -1.316614 -0.159204 17 1 0 3.189894 -1.500321 -0.870609 18 1 0 2.127127 -2.304158 0.293942 19 6 0 -1.504052 -1.491462 0.544243 20 1 0 -1.762678 -2.557439 0.623949 21 1 0 -0.634687 -1.315140 1.201203 22 6 0 -2.712234 -0.584311 0.978394 23 1 0 -3.616724 -0.932154 0.445225 24 1 0 -2.901428 -0.739302 2.054027 25 6 0 -2.519095 0.929970 0.708634 26 1 0 -1.833498 1.340130 1.473373 27 1 0 -3.486728 1.444386 0.838181 28 6 0 -1.943198 1.302558 -0.705895 29 1 0 -1.609410 2.351563 -0.722835 30 1 0 -2.729245 1.197260 -1.475897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483555 0.000000 3 C 2.341711 1.374662 0.000000 4 C 1.408121 2.302555 1.427131 0.000000 5 H 1.080682 3.293834 3.267169 2.183216 0.000000 6 H 2.294172 1.090017 2.167336 2.552840 2.788471 7 C 3.728990 2.524764 1.497751 2.609174 4.682824 8 H 4.275154 3.234305 2.139635 2.967477 5.095503 9 H 3.945595 3.262477 2.144794 2.871415 4.943772 10 C 4.743781 2.816262 2.506037 3.880089 5.721828 11 H 5.651929 3.887039 3.440920 4.721452 6.662386 12 H 5.192881 3.030925 2.930330 4.311940 6.066851 13 C 4.547550 2.502674 2.804380 4.124270 5.541325 14 H 5.589235 3.440800 3.878590 5.217681 6.557376 15 H 4.424661 2.909611 3.003557 4.107520 5.472089 16 C 3.762629 1.489656 2.510616 3.669042 4.605789 17 H 4.541655 2.145620 3.248624 4.425460 5.256823 18 H 3.862873 2.123960 3.226887 4.133643 4.646453 19 C 1.492818 3.087016 2.992504 2.395208 2.205955 20 H 2.187752 3.708545 3.921146 3.371797 2.527126 21 H 2.192067 2.787592 2.725773 2.654622 3.122555 22 C 2.338869 4.295989 3.740343 2.785330 2.786670 23 H 2.636761 4.951266 4.484533 3.316785 2.635725 24 H 3.320876 5.006185 4.483163 3.736719 3.813592 25 C 2.761989 4.370633 3.376362 2.389195 3.305283 26 H 3.346216 4.378113 3.294311 2.751883 4.108855 27 H 3.681849 5.444870 4.412094 3.347884 4.011860 28 C 2.395898 3.762277 2.663916 1.486125 2.830212 29 H 3.373521 4.214988 2.933442 2.179618 3.856455 30 H 2.686242 4.418367 3.496781 2.162647 2.679283 6 7 8 9 10 6 H 0.000000 7 C 3.504817 0.000000 8 H 4.068324 1.108369 0.000000 9 H 4.237246 1.108112 1.770371 0.000000 10 C 3.864886 1.540367 2.184565 2.185485 0.000000 11 H 4.951825 2.181487 2.631397 2.410765 1.104091 12 H 3.928400 2.178093 2.403896 3.071097 1.107182 13 C 3.486963 2.534856 3.475413 2.970435 1.536458 14 H 4.325192 3.494899 4.330447 3.904392 2.182324 15 H 3.882343 2.753955 3.820565 2.776731 2.173601 16 C 2.184740 3.030982 3.889804 3.703070 2.524422 17 H 2.540804 3.688666 4.353848 4.521788 2.952038 18 H 2.498441 3.906461 4.853162 4.391920 3.471770 19 C 3.157884 4.106182 4.893246 4.004540 4.966403 20 H 3.560347 5.094949 5.918994 5.034264 5.799611 21 H 3.181117 3.578769 4.524505 3.406240 4.216883 22 C 4.457369 4.583083 5.197956 4.188009 5.721075 23 H 4.894010 5.470539 5.985677 5.165117 6.661005 24 H 5.269111 5.128430 5.831851 4.554255 6.142901 25 C 4.722483 3.882101 4.247560 3.377672 5.252528 26 H 4.961325 3.404022 3.855028 2.647427 4.681723 27 H 5.744756 4.816090 5.039588 4.236295 6.231849 28 C 4.017125 3.314036 3.381262 3.213475 4.802602 29 H 4.625881 3.108111 2.869308 2.961336 4.647186 30 H 4.425537 4.302554 4.255334 4.300236 5.771720 11 12 13 14 15 11 H 0.000000 12 H 1.770138 0.000000 13 C 2.180911 2.172386 0.000000 14 H 2.477311 2.544848 1.104153 0.000000 15 H 2.545941 3.087668 1.106985 1.770591 0.000000 16 C 3.485028 2.741167 1.536250 2.178783 2.176343 17 H 3.888608 2.749590 2.185101 2.417358 3.074771 18 H 4.326177 3.809371 2.180623 2.618001 2.408898 19 C 5.729743 5.655693 4.475035 5.458446 4.011387 20 H 6.586419 6.453517 5.086584 5.968146 4.606791 21 H 4.898556 5.015890 3.583166 4.524323 2.984156 22 C 6.323129 6.494113 5.518587 6.545356 4.937676 23 H 7.324884 7.352556 6.463664 7.497554 5.949776 24 H 6.614165 7.028079 5.825090 6.776379 5.065970 25 C 5.742300 5.998947 5.471576 6.543683 4.993314 26 H 5.001731 5.545312 4.955534 5.976308 4.378921 27 H 6.641676 6.970105 6.533734 7.596938 6.025929 28 C 5.438140 5.301126 5.278230 6.377640 5.118799 29 H 5.137253 5.095571 5.421112 6.482462 5.331905 30 H 6.463246 6.161994 6.222548 7.321915 6.114481 16 17 18 19 20 16 C 0.000000 17 H 1.108708 0.000000 18 H 1.111138 1.769691 0.000000 19 C 3.931058 4.902552 3.729422 0.000000 20 H 4.375632 5.280074 3.911987 1.099794 0.000000 21 H 3.288840 4.353633 3.070651 1.103849 1.774513 22 C 5.249180 6.252440 5.181289 1.571977 2.218224 23 H 6.019102 6.955881 5.907377 2.187695 2.472039 24 H 5.736732 6.799768 5.552750 2.190400 2.578274 25 C 5.440767 6.402568 5.676172 2.630716 3.569504 26 H 5.225483 6.228715 5.509850 2.998289 3.989685 27 H 6.541976 7.494568 6.772233 3.554801 4.362665 28 C 5.066853 5.850803 5.529522 3.092287 4.086643 29 H 5.433805 6.155661 6.055681 4.047892 5.092703 30 H 5.826627 6.532957 6.243124 3.579286 4.409237 21 22 23 24 25 21 H 0.000000 22 C 2.213584 0.000000 23 H 3.100117 1.106059 0.000000 24 H 2.489379 1.103088 1.771182 0.000000 25 C 2.972226 1.550200 2.177539 2.177780 0.000000 26 H 2.926035 2.172707 3.065984 2.408666 1.105939 27 H 3.985085 2.176032 2.412314 2.566973 1.103504 28 C 3.493074 2.643581 3.019885 3.564346 1.572060 29 H 4.254023 3.567879 4.021998 4.351289 2.213043 30 H 4.226841 3.032792 3.002121 4.029923 2.210833 26 27 28 29 30 26 H 0.000000 27 H 1.774121 0.000000 28 C 2.182351 2.187869 0.000000 29 H 2.428280 2.604623 1.100960 0.000000 30 H 3.085607 2.447408 1.105378 1.775823 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7232029 0.6596741 0.5847780 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7930147914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000088 0.000222 0.000215 Rot= 1.000000 0.000005 -0.000042 0.000010 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) = 0.842004881516E-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=8.89D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.07D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.35D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.18D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.34D-07 Max=9.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.44D-07 Max=2.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=2.09D-08 Max=2.40D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=2.34D-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 -0.008844389 0.002205120 -0.001361146 2 6 0.003313941 -0.000317040 0.001142862 3 6 0.000560248 -0.002877305 0.000515869 4 6 -0.000938704 -0.002233792 -0.001419446 5 1 -0.001358265 0.000725818 0.000296472 6 1 -0.000134787 -0.000420913 0.000751389 7 6 -0.001153523 -0.001516078 0.000670651 8 1 -0.000197460 -0.000149219 0.000032817 9 1 -0.000133721 -0.000178011 0.000044328 10 6 -0.000358423 0.000890078 0.000762075 11 1 -0.000124655 0.000134308 0.000055252 12 1 -0.000050860 0.000156054 0.000058518 13 6 0.002110831 0.000987023 0.000649653 14 1 0.000177825 0.000231364 0.000137636 15 1 0.000113083 -0.000056365 -0.000014242 16 6 0.004943200 0.001319532 -0.000660131 17 1 0.000434171 0.000313032 -0.000065790 18 1 0.000556201 0.000031133 -0.000155551 19 6 -0.001512778 -0.001048268 -0.001582566 20 1 -0.000145899 -0.000067386 -0.000093411 21 1 0.000075497 -0.000136102 -0.000413194 22 6 0.000330323 0.000488376 0.001441628 23 1 -0.000116803 0.000062772 0.000365500 24 1 0.000273371 0.000128303 0.000165343 25 6 0.000703596 0.000413361 -0.000409778 26 1 0.000058295 0.000067879 -0.000055599 27 1 0.000061446 0.000043399 -0.000074091 28 6 0.001049925 0.000571880 -0.000761586 29 1 0.000269352 -0.000019824 0.000007603 30 1 0.000038963 0.000250872 -0.000031066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008844389 RMS 0.001366599 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 = 0.000000518 at pt 33 Maximum DWI gradient std dev = 0.005738833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.24842 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340803 -1.003283 -0.858962 2 6 0 1.157986 -0.829550 -0.880094 3 6 0 0.550230 0.364670 -0.583423 4 6 0 -0.847138 0.312413 -0.884799 5 1 0 -2.044933 -1.367028 -1.593979 6 1 0 0.767294 -1.516252 -1.631463 7 6 0 1.267215 1.498261 0.084201 8 1 0 1.251564 2.386331 -0.578781 9 1 0 0.728345 1.794894 1.005791 10 6 0 2.721421 1.115695 0.419697 11 1 0 3.133687 1.813928 1.168975 12 1 0 3.351528 1.220996 -0.484617 13 6 0 2.804333 -0.329357 0.935062 14 1 0 3.830853 -0.561119 1.269067 15 1 0 2.153201 -0.444270 1.822877 16 6 0 2.368775 -1.314103 -0.160437 17 1 0 3.199444 -1.492880 -0.872403 18 1 0 2.140029 -2.303641 0.290457 19 6 0 -1.507095 -1.493453 0.541200 20 1 0 -1.766451 -2.558962 0.621572 21 1 0 -0.633121 -1.318518 1.192300 22 6 0 -2.711613 -0.583297 0.981148 23 1 0 -3.619595 -0.930641 0.453582 24 1 0 -2.895108 -0.736322 2.057960 25 6 0 -2.517748 0.930805 0.707901 26 1 0 -1.832188 1.341724 1.472202 27 1 0 -3.485341 1.445432 0.836538 28 6 0 -1.941162 1.303664 -0.707223 29 1 0 -1.603293 2.351255 -0.722524 30 1 0 -2.728324 1.202912 -1.476603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.504911 0.000000 3 C 2.350154 1.372423 0.000000 4 C 1.405499 2.307515 1.430454 0.000000 5 H 1.080907 3.325238 3.279462 2.181322 0.000000 6 H 2.303035 1.090301 2.164111 2.551061 2.816433 7 C 3.734841 2.522003 1.498271 2.610688 4.690042 8 H 4.276488 3.231322 2.139860 2.966368 5.097570 9 H 3.948224 3.260194 2.145429 2.873018 4.944454 10 C 4.756753 2.813852 2.506862 3.883502 5.739071 11 H 5.663062 3.884593 3.441729 4.724353 6.676115 12 H 5.206296 3.028658 2.930926 4.314449 6.086899 13 C 4.566711 2.501088 2.805075 4.130013 5.566703 14 H 5.609817 3.440228 3.879599 5.223581 6.585695 15 H 4.439912 2.906019 3.002362 4.111705 5.490967 16 C 3.787547 1.489532 2.510837 3.675915 4.640976 17 H 4.566588 2.146536 3.248436 4.431034 5.295281 18 H 3.889509 2.123097 3.226610 4.141030 4.684255 19 C 1.492773 3.092491 2.991653 2.393777 2.205503 20 H 2.189359 3.714593 3.920032 3.370324 2.531191 21 H 2.192683 2.782440 2.717836 2.649543 3.123926 22 C 2.332705 4.301007 3.739806 2.785736 2.773081 23 H 2.630768 4.961269 4.487833 3.320084 2.619637 24 H 3.315956 5.006838 4.478777 3.735486 3.802268 25 C 2.753354 4.373969 3.376465 2.389569 3.286677 26 H 3.342879 4.380510 3.294866 2.754135 4.096835 27 H 3.670146 5.448198 4.412502 3.347663 3.986492 28 C 2.388611 3.766326 2.665347 1.486944 2.815972 29 H 3.367557 4.215094 2.933178 2.180592 3.844490 30 H 2.678431 4.426074 3.499905 2.163812 2.661840 6 7 8 9 10 6 H 0.000000 7 C 3.504385 0.000000 8 H 4.070972 1.108358 0.000000 9 H 4.233240 1.108017 1.770430 0.000000 10 C 3.866913 1.540659 2.184480 2.185674 0.000000 11 H 4.953017 2.181765 2.631480 2.410946 1.104043 12 H 3.935232 2.178253 2.403481 3.071118 1.107206 13 C 3.485010 2.535130 3.475309 2.971055 1.536441 14 H 4.325592 3.495310 4.330674 3.904570 2.182653 15 H 3.873287 2.753433 3.820106 2.776995 2.173771 16 C 2.183923 3.030293 3.887980 3.703642 2.522863 17 H 2.547954 3.687211 4.350716 4.521438 2.950033 18 H 2.489610 3.906252 4.851884 4.393466 3.470818 19 C 3.145446 4.105606 4.890530 4.003282 4.970188 20 H 3.547291 5.094405 5.916518 5.032663 5.803866 21 H 3.158148 3.573991 4.518260 3.403192 4.216072 22 C 4.449600 4.579135 5.192191 4.182071 5.720111 23 H 4.892356 5.469636 5.982998 5.161207 6.663117 24 H 5.256740 5.119963 5.822221 4.543515 6.136715 25 C 4.717226 3.877752 4.240498 3.372315 5.250347 26 H 4.955610 3.399611 3.848020 2.641824 4.679125 27 H 5.739992 4.812026 5.032563 4.231540 6.229477 28 C 4.017696 3.310273 3.373746 3.209672 4.800517 29 H 4.626388 3.101326 2.858689 2.955190 4.640521 30 H 4.431386 4.299729 4.248067 4.296660 5.770899 11 12 13 14 15 11 H 0.000000 12 H 1.770139 0.000000 13 C 2.181023 2.172212 0.000000 14 H 2.477278 2.545800 1.104091 0.000000 15 H 2.547234 3.087657 1.106975 1.770558 0.000000 16 C 3.483822 2.738180 1.536084 2.179023 2.176377 17 H 3.886712 2.745657 2.185595 2.419246 3.075506 18 H 4.325914 3.806775 2.180508 2.617813 2.409511 19 C 5.733213 5.659218 4.483153 5.467424 4.017618 20 H 6.590385 6.457975 5.095241 5.978330 4.612887 21 H 4.899144 5.013842 3.586182 4.528423 2.987563 22 C 6.320562 6.493506 5.521981 6.548836 4.939054 23 H 7.324703 7.355699 6.469947 7.504048 5.952873 24 H 6.606091 7.022553 5.823242 6.774334 5.062211 25 C 5.738573 5.996225 5.473953 6.545646 4.995175 26 H 4.997484 5.542078 4.957657 5.977634 4.381333 27 H 6.637609 6.966965 6.536022 7.598686 6.028018 28 C 5.434573 5.298014 5.280491 6.379600 5.120595 29 H 5.128887 5.087665 5.418527 6.479067 5.329660 30 H 6.460310 6.160273 6.226898 7.326207 6.117930 16 17 18 19 20 16 C 0.000000 17 H 1.108542 0.000000 18 H 1.111222 1.769728 0.000000 19 C 3.942947 4.914243 3.744434 0.000000 20 H 4.388770 5.294204 3.928792 1.099561 0.000000 21 H 3.292613 4.356828 3.078010 1.103795 1.774505 22 C 5.258102 6.261277 5.193752 1.572515 2.219432 23 H 6.031968 6.969479 5.923259 2.187942 2.472609 24 H 5.741392 6.804628 5.561758 2.190979 2.580522 25 C 5.447177 6.407644 5.686017 2.631775 3.570767 26 H 5.231350 6.232935 5.519394 3.001780 3.992899 27 H 6.548257 7.499367 6.782222 3.554959 4.363023 28 C 5.072203 5.854381 5.537521 3.093678 4.088533 29 H 5.433978 6.153546 6.058601 4.048213 5.093471 30 H 5.835073 6.539938 6.254540 3.582362 4.413529 21 22 23 24 25 21 H 0.000000 22 C 2.214783 0.000000 23 H 3.100835 1.106076 0.000000 24 H 2.490964 1.103001 1.771065 0.000000 25 C 2.974209 1.550727 2.178010 2.178158 0.000000 26 H 2.931381 2.172609 3.065298 2.406489 1.105894 27 H 3.987625 2.176077 2.410478 2.569105 1.103460 28 C 3.492134 2.646662 3.026008 3.566202 1.572912 29 H 4.251473 3.569659 4.027348 4.351208 2.213599 30 H 4.227355 3.038316 3.011980 4.035044 2.211434 26 27 28 29 30 26 H 0.000000 27 H 1.774187 0.000000 28 C 2.182480 2.188101 0.000000 29 H 2.426595 2.606394 1.100834 0.000000 30 H 3.085089 2.445917 1.105314 1.775674 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241408 0.6583480 0.5839309 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7050147067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000054 0.000249 0.000203 Rot= 1.000000 -0.000006 -0.000042 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) = 0.834377952589E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=8.89D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.46D-03 Max=3.01D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.28D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.31D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.11D-06 Max=5.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.35D-07 Max=9.30D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.38D-07 Max=1.97D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=1.97D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.23D-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 -0.008495433 0.002089111 -0.001403344 2 6 0.003046035 -0.000669067 0.001301821 3 6 0.000427462 -0.002942286 0.000473797 4 6 -0.000880411 -0.002169317 -0.001418409 5 1 -0.001284855 0.000707514 0.000270600 6 1 -0.000087860 -0.000413682 0.000695599 7 6 -0.001265628 -0.001614324 0.000648279 8 1 -0.000213359 -0.000152685 0.000037943 9 1 -0.000146639 -0.000196232 0.000044650 10 6 -0.000457454 0.000978571 0.000793458 11 1 -0.000145987 0.000144354 0.000062343 12 1 -0.000056219 0.000175861 0.000065217 13 6 0.002201250 0.001083560 0.000619874 14 1 0.000189036 0.000247645 0.000127803 15 1 0.000128605 -0.000058128 -0.000013173 16 6 0.005034756 0.001399141 -0.000690009 17 1 0.000430484 0.000367121 -0.000091214 18 1 0.000623311 0.000025731 -0.000166034 19 6 -0.001814346 -0.001097412 -0.001754041 20 1 -0.000195690 -0.000067763 -0.000122673 21 1 0.000050672 -0.000173821 -0.000422124 22 6 0.000348005 0.000599518 0.001556186 23 1 -0.000130364 0.000079863 0.000405102 24 1 0.000304869 0.000145284 0.000178562 25 6 0.000758879 0.000500993 -0.000388354 26 1 0.000061033 0.000076831 -0.000052486 27 1 0.000065817 0.000051313 -0.000074794 28 6 0.001163501 0.000633030 -0.000675450 29 1 0.000286971 -0.000017686 0.000019228 30 1 0.000053558 0.000266963 -0.000028359 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495433 RMS 0.001356164 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.005035271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 1.42675 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356128 -0.999498 -0.861561 2 6 0 1.163410 -0.830963 -0.877474 3 6 0 0.550989 0.359087 -0.582577 4 6 0 -0.848735 0.308468 -0.887410 5 1 0 -2.073418 -1.352277 -1.589489 6 1 0 0.765204 -1.526086 -1.617394 7 6 0 1.264760 1.495181 0.085384 8 1 0 1.246673 2.382949 -0.577922 9 1 0 0.724965 1.790401 1.006799 10 6 0 2.720474 1.117591 0.421188 11 1 0 3.130240 1.817245 1.170454 12 1 0 3.350249 1.225103 -0.483126 13 6 0 2.808478 -0.327261 0.936168 14 1 0 3.835206 -0.555501 1.271762 15 1 0 2.156165 -0.445569 1.822656 16 6 0 2.378154 -1.311428 -0.161739 17 1 0 3.208976 -1.484228 -0.874793 18 1 0 2.154431 -2.303266 0.286733 19 6 0 -1.510718 -1.495550 0.537822 20 1 0 -1.771381 -2.560498 0.618518 21 1 0 -0.632103 -1.322780 1.183181 22 6 0 -2.710952 -0.582060 0.984119 23 1 0 -3.622809 -0.928735 0.462813 24 1 0 -2.888074 -0.732957 2.062228 25 6 0 -2.516286 0.931817 0.707213 26 1 0 -1.830808 1.343530 1.471104 27 1 0 -3.483845 1.446671 0.834872 28 6 0 -1.938898 1.304889 -0.708393 29 1 0 -1.596746 2.350997 -0.721958 30 1 0 -2.727081 1.208941 -1.477248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525219 0.000000 3 C 2.358110 1.370491 0.000000 4 C 1.403172 2.312387 1.433427 0.000000 5 H 1.081128 3.354965 3.290919 2.179642 0.000000 6 H 2.312711 1.090525 2.161161 2.550151 2.844076 7 C 3.740211 2.519587 1.498783 2.611795 4.696450 8 H 4.277379 3.228915 2.140096 2.964791 5.098841 9 H 3.950349 3.257955 2.145936 2.874141 4.944500 10 C 4.769297 2.812087 2.507895 3.886690 5.755386 11 H 5.673678 3.882710 3.442655 4.726886 6.688887 12 H 5.219391 3.027405 2.931847 4.316842 6.105988 13 C 4.585594 2.499852 2.806049 4.135794 5.591288 14 H 5.630111 3.439999 3.880867 5.229510 6.613127 15 H 4.455116 2.902549 3.001534 4.116121 5.509467 16 C 3.812074 1.489539 2.511226 3.682862 4.675108 17 H 4.590786 2.147347 3.247784 4.436095 5.332156 18 H 3.916939 2.122540 3.227205 4.149552 4.722214 19 C 1.492728 3.097693 2.990921 2.392486 2.205133 20 H 2.190842 3.720522 3.919184 3.368985 2.535019 21 H 2.193101 2.777058 2.710403 2.644853 3.125053 22 C 2.327303 4.305598 3.739058 2.786309 2.761004 23 H 2.626179 4.971300 4.491316 3.324043 2.606136 24 H 3.311562 5.006593 4.473779 3.734144 3.792394 25 C 2.745359 4.377075 3.376351 2.390002 3.269259 26 H 3.340124 4.382874 3.295404 2.756521 4.085763 27 H 3.659072 5.451305 4.412695 3.347471 3.962440 28 C 2.381865 3.770248 2.666441 1.487735 2.802669 29 H 3.362024 4.215154 2.932558 2.181472 3.833284 30 H 2.671289 4.433606 3.502631 2.164935 2.645696 6 7 8 9 10 6 H 0.000000 7 C 3.503865 0.000000 8 H 4.073435 1.108346 0.000000 9 H 4.229314 1.107944 1.770489 0.000000 10 C 3.868840 1.540923 2.184363 2.185789 0.000000 11 H 4.954125 2.181999 2.631475 2.410985 1.104003 12 H 3.941834 2.178396 2.403045 3.071083 1.107230 13 C 3.483221 2.535388 3.475189 2.971616 1.536406 14 H 4.325988 3.495710 4.330857 3.904748 2.182966 15 H 3.864742 2.753040 3.819746 2.777322 2.173943 16 C 2.183259 3.029484 3.886113 3.704032 2.521332 17 H 2.554453 3.684942 4.346702 4.520386 2.947483 18 H 2.481867 3.906439 4.851007 4.395450 3.469978 19 C 3.134599 4.105173 4.887825 4.001961 4.974444 20 H 3.536040 5.094204 5.914201 5.031185 5.808962 21 H 3.136403 3.569895 4.512616 3.400682 4.216138 22 C 4.443279 4.574816 5.185947 4.175478 5.718925 23 H 4.892725 5.468652 5.980153 5.156817 6.665315 24 H 5.245485 5.110630 5.811659 4.531591 6.129710 25 C 4.713095 3.873029 4.232872 3.366396 5.247855 26 H 4.951040 3.394960 3.840544 2.635763 4.676274 27 H 5.736315 4.807632 5.024977 4.226321 6.226797 28 C 4.019064 3.306012 3.365575 3.205273 4.797998 29 H 4.627353 3.093935 2.847243 2.948425 4.633191 30 H 4.438026 4.296340 4.240023 4.292459 5.769598 11 12 13 14 15 11 H 0.000000 12 H 1.770131 0.000000 13 C 2.181130 2.172036 0.000000 14 H 2.477330 2.546638 1.104033 0.000000 15 H 2.548434 3.087655 1.106964 1.770522 0.000000 16 C 3.482666 2.735369 1.535956 2.179301 2.176422 17 H 3.884451 2.741137 2.185989 2.421239 3.076272 18 H 4.325711 3.804215 2.180399 2.617245 2.410415 19 C 5.737013 5.663327 4.492107 5.477341 4.024833 20 H 6.595085 6.463395 5.105228 5.990038 4.620442 21 H 4.900525 5.012725 3.590218 4.533587 2.992134 22 C 6.317509 6.492827 5.525516 6.552529 4.940709 23 H 7.324263 7.359168 6.476672 7.511038 5.956439 24 H 6.596885 7.016373 5.820936 6.771914 5.058095 25 C 5.734268 5.993258 5.476386 6.547693 4.997319 26 H 4.992674 5.538627 4.959906 5.979111 4.384110 27 H 6.632952 6.963551 6.538380 7.600531 6.030423 28 C 5.430353 5.294543 5.282619 6.381406 5.122485 29 H 5.119619 5.079117 5.415574 6.475242 5.327305 30 H 6.456668 6.158122 6.231123 7.330343 6.121508 16 17 18 19 20 16 C 0.000000 17 H 1.108409 0.000000 18 H 1.111271 1.769755 0.000000 19 C 3.955579 4.926573 3.761485 0.000000 20 H 4.403137 5.309641 3.948195 1.099350 0.000000 21 H 3.297057 4.360643 3.087028 1.103767 1.774470 22 C 5.267255 6.270169 5.207769 1.572962 2.220512 23 H 6.045501 6.983627 5.941115 2.188113 2.472788 24 H 5.745764 6.809149 5.571813 2.191454 2.582867 25 C 5.453693 6.412381 5.697207 2.632864 3.571976 26 H 5.237398 6.236896 5.530279 3.005636 3.996482 27 H 6.554645 7.503797 6.793573 3.555015 4.363111 28 C 5.077488 5.857258 5.546567 3.094972 4.090228 29 H 5.433878 6.150388 6.062257 4.048503 5.094130 30 H 5.843479 6.546211 6.267088 3.585292 4.417495 21 22 23 24 25 21 H 0.000000 22 C 2.215831 0.000000 23 H 3.101375 1.106086 0.000000 24 H 2.491991 1.102932 1.770958 0.000000 25 C 2.976558 1.551257 2.178481 2.178478 0.000000 26 H 2.937517 2.172489 3.064492 2.403963 1.105856 27 H 3.990440 2.176095 2.408379 2.571405 1.103423 28 C 3.491477 2.649763 3.032549 3.567925 1.573689 29 H 4.249321 3.571412 4.033021 4.350861 2.214081 30 H 4.228052 3.044056 3.022552 4.040393 2.212035 26 27 28 29 30 26 H 0.000000 27 H 1.774249 0.000000 28 C 2.182518 2.188294 0.000000 29 H 2.424726 2.608193 1.100725 0.000000 30 H 3.084509 2.444403 1.105249 1.775504 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7249446 0.6570430 0.5830862 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6141378074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000023 0.000273 0.000190 Rot= 1.000000 -0.000015 -0.000043 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) = 0.826844824919E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=8.88D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.44D-03 Max=2.96D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.22D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.37D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.03D-06 Max=5.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.28D-07 Max=9.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.85D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-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 -0.008012909 0.001935396 -0.001432980 2 6 0.002756279 -0.000987429 0.001437411 3 6 0.000303641 -0.002978712 0.000438288 4 6 -0.000815265 -0.002085880 -0.001385244 5 1 -0.001190220 0.000674498 0.000236678 6 1 -0.000048896 -0.000405552 0.000641274 7 6 -0.001365411 -0.001688670 0.000618456 8 1 -0.000227369 -0.000154845 0.000041576 9 1 -0.000157929 -0.000210960 0.000044144 10 6 -0.000558485 0.001056523 0.000810518 11 1 -0.000166123 0.000151808 0.000068900 12 1 -0.000061534 0.000194135 0.000070979 13 6 0.002251099 0.001165301 0.000569475 14 1 0.000197124 0.000260256 0.000113804 15 1 0.000142684 -0.000058925 -0.000012178 16 6 0.005038519 0.001461840 -0.000717281 17 1 0.000418043 0.000414225 -0.000114741 18 1 0.000677575 0.000022255 -0.000175305 19 6 -0.002090180 -0.001135431 -0.001895086 20 1 -0.000246122 -0.000066649 -0.000151150 21 1 0.000023024 -0.000211699 -0.000421958 22 6 0.000361953 0.000712041 0.001636338 23 1 -0.000140432 0.000097808 0.000436591 24 1 0.000331391 0.000159661 0.000187024 25 6 0.000810045 0.000588729 -0.000352917 26 1 0.000063141 0.000085163 -0.000047618 27 1 0.000069953 0.000059584 -0.000074312 28 6 0.001268081 0.000683087 -0.000576806 29 1 0.000300838 -0.000015657 0.000030272 30 1 0.000067484 0.000278100 -0.000024154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012909 RMS 0.001331079 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 = 0.000000291 at pt 33 Maximum DWI gradient std dev = 0.004474018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 1.60507 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370784 -0.995960 -0.864265 2 6 0 1.168385 -0.832992 -0.874583 3 6 0 0.551529 0.353355 -0.581769 4 6 0 -0.850231 0.304610 -0.889987 5 1 0 -2.100148 -1.338006 -1.585602 6 1 0 0.763952 -1.535798 -1.604050 7 6 0 1.262075 1.491919 0.086531 8 1 0 1.241384 2.379462 -0.576980 9 1 0 0.721274 1.785522 1.007810 10 6 0 2.719318 1.119663 0.422731 11 1 0 3.126289 1.820778 1.172109 12 1 0 3.348828 1.229688 -0.481491 13 6 0 2.812771 -0.324980 0.937186 14 1 0 3.839805 -0.549520 1.274164 15 1 0 2.159486 -0.446907 1.822453 16 6 0 2.387671 -1.308590 -0.163117 17 1 0 3.218404 -1.474433 -0.877769 18 1 0 2.170197 -2.302999 0.282767 19 6 0 -1.514910 -1.497754 0.534131 20 1 0 -1.777533 -2.562033 0.614778 21 1 0 -0.631685 -1.327970 1.173948 22 6 0 -2.710251 -0.580585 0.987270 23 1 0 -3.626324 -0.926396 0.472826 24 1 0 -2.880368 -0.729232 2.066767 25 6 0 -2.514697 0.933016 0.706586 26 1 0 -1.829353 1.345552 1.470106 27 1 0 -3.482224 1.448123 0.833195 28 6 0 -1.936398 1.306223 -0.709394 29 1 0 -1.589780 2.350785 -0.721147 30 1 0 -2.725515 1.215297 -1.477807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544414 0.000000 3 C 2.365532 1.368820 0.000000 4 C 1.401114 2.317150 1.436073 0.000000 5 H 1.081339 3.382882 3.301480 2.178155 0.000000 6 H 2.322887 1.090699 2.158490 2.550014 2.870980 7 C 3.745064 2.517484 1.499276 2.612494 4.702026 8 H 4.277783 3.227035 2.140335 2.962741 5.099287 9 H 3.951964 3.255752 2.146317 2.874780 4.943949 10 C 4.781334 2.810921 2.509095 3.889629 5.770683 11 H 5.683705 3.881344 3.443662 4.729029 6.700636 12 H 5.232090 3.027128 2.933070 4.319112 6.124006 13 C 4.604082 2.498917 2.807236 4.141561 5.614931 14 H 5.649993 3.440052 3.882323 5.235411 6.639504 15 H 4.470203 2.899197 3.001037 4.120740 5.527510 16 C 3.836056 1.489643 2.511722 3.689818 4.707955 17 H 4.614083 2.148030 3.246636 4.440600 5.367181 18 H 3.944944 2.122265 3.228580 4.159082 4.760027 19 C 1.492676 3.102653 2.990319 2.391324 2.204833 20 H 2.192167 3.726421 3.918640 3.367767 2.538502 21 H 2.193357 2.771594 2.703589 2.640627 3.125956 22 C 2.322691 4.309759 3.738093 2.786995 2.750561 23 H 2.622997 4.981312 4.494929 3.328563 2.595335 24 H 3.307709 5.005468 4.468183 3.732651 3.784065 25 C 2.738076 4.379951 3.376035 2.390479 3.253232 26 H 3.338002 4.385209 3.295944 2.759037 4.075803 27 H 3.648711 5.454187 4.412687 3.347293 3.939953 28 C 2.375700 3.774017 2.667213 1.488489 2.790430 29 H 3.356955 4.215145 2.931613 2.182262 3.822948 30 H 2.664843 4.440926 3.504975 2.166004 2.630981 6 7 8 9 10 6 H 0.000000 7 C 3.503321 0.000000 8 H 4.075791 1.108335 0.000000 9 H 4.225494 1.107892 1.770548 0.000000 10 C 3.870758 1.541156 2.184216 2.185832 0.000000 11 H 4.955229 2.182183 2.631407 2.410878 1.103972 12 H 3.948371 2.178521 2.402585 3.070995 1.107252 13 C 3.481611 2.535625 3.475048 2.972131 1.536356 14 H 4.326399 3.496089 4.330988 3.904945 2.183255 15 H 3.856698 2.752783 3.819495 2.777738 2.174115 16 C 2.182745 3.028554 3.884196 3.704251 2.519845 17 H 2.560387 3.681894 4.341842 4.518669 2.944440 18 H 2.475116 3.906994 4.850495 4.397848 3.469257 19 C 3.125136 4.104892 4.885134 4.000599 4.979153 20 H 3.526401 5.094388 5.912066 5.029885 5.814932 21 H 3.115809 3.566592 4.507681 3.398813 4.217162 22 C 4.438181 4.570118 5.179206 4.168243 5.717496 23 H 4.894825 5.467533 5.977071 5.151924 6.667536 24 H 5.235123 5.100459 5.800191 4.518540 6.121908 25 C 4.709949 3.867926 4.224677 3.359913 5.245028 26 H 4.947509 3.390079 3.832618 2.629257 4.673160 27 H 5.733581 4.802895 5.016818 4.220631 6.223784 28 C 4.021117 3.301244 3.356736 3.200272 4.795018 29 H 4.628725 3.085947 2.834977 2.941052 4.625196 30 H 4.445317 4.292382 4.231201 4.287634 5.767789 11 12 13 14 15 11 H 0.000000 12 H 1.770114 0.000000 13 C 2.181229 2.171864 0.000000 14 H 2.477466 2.547345 1.103980 0.000000 15 H 2.549520 3.087663 1.106953 1.770487 0.000000 16 C 3.481570 2.732772 1.535860 2.179600 2.176477 17 H 3.881869 2.736114 2.186285 2.423308 3.077063 18 H 4.325573 3.801729 2.180304 2.616323 2.411603 19 C 5.741115 5.668014 4.501852 5.488148 4.033018 20 H 6.600540 6.469817 5.116566 6.003290 4.629509 21 H 4.902753 5.012642 3.595319 4.539851 2.997910 22 C 6.313946 6.492056 5.529160 6.556409 4.942644 23 H 7.323507 7.362891 6.483770 7.518462 5.960453 24 H 6.586570 7.009556 5.818179 6.769139 5.053665 25 C 5.729359 5.990031 5.478836 6.549791 4.999733 26 H 4.987287 5.534954 4.962257 5.980723 4.387242 27 H 6.627683 6.959841 6.540770 7.602443 6.033130 28 C 5.425460 5.290691 5.284567 6.383009 5.124448 29 H 5.109465 5.069925 5.412230 6.470968 5.324844 30 H 6.452308 6.155526 6.235163 7.334259 6.125183 16 17 18 19 20 16 C 0.000000 17 H 1.108309 0.000000 18 H 1.111286 1.769775 0.000000 19 C 3.968888 4.939460 3.780426 0.000000 20 H 4.418729 5.326345 3.970127 1.099165 0.000000 21 H 3.302215 4.365109 3.097649 1.103757 1.774416 22 C 5.276569 6.279035 5.223199 1.573332 2.221452 23 H 6.059590 6.998196 5.960774 2.188213 2.472547 24 H 5.749806 6.813269 5.582796 2.191820 2.585281 25 C 5.460255 6.416731 5.709610 2.634000 3.573122 26 H 5.243584 6.240568 5.542392 3.009870 4.000437 27 H 6.561080 7.507806 6.806156 3.554990 4.362915 28 C 5.082640 5.859384 5.556527 3.096173 4.091707 29 H 5.433464 6.146174 6.066546 4.048775 5.094676 30 H 5.851759 6.551707 6.280607 3.588050 4.421064 21 22 23 24 25 21 H 0.000000 22 C 2.216725 0.000000 23 H 3.101726 1.106087 0.000000 24 H 2.492427 1.102882 1.770868 0.000000 25 C 2.979299 1.551777 2.178938 2.178732 0.000000 26 H 2.944460 2.172353 3.063564 2.401118 1.105824 27 H 3.993543 2.176084 2.406028 2.573870 1.103392 28 C 3.491164 2.652840 3.039421 3.569485 1.574393 29 H 4.247655 3.573104 4.038935 4.350240 2.214490 30 H 4.228964 3.049923 3.033690 4.045884 2.212623 26 27 28 29 30 26 H 0.000000 27 H 1.774305 0.000000 28 C 2.182481 2.188445 0.000000 29 H 2.422701 2.610004 1.100633 0.000000 30 H 3.083872 2.442856 1.105184 1.775320 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7256164 0.6557721 0.5822518 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5217085468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000004 0.000294 0.000176 Rot= 1.000000 -0.000024 -0.000043 -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) = 0.819463061413E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.26D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.95D-06 Max=5.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.14D-07 Max=8.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.24D-07 Max=1.57D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.75D-08 Max=2.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.03D-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 -0.007462543 0.001760351 -0.001453217 2 6 0.002469532 -0.001260769 0.001548748 3 6 0.000194956 -0.002992979 0.000414448 4 6 -0.000748566 -0.001997275 -0.001326529 5 1 -0.001086616 0.000632525 0.000198426 6 1 -0.000018904 -0.000397725 0.000592623 7 6 -0.001452033 -0.001739341 0.000586015 8 1 -0.000239395 -0.000155956 0.000043798 9 1 -0.000167420 -0.000221982 0.000043088 10 6 -0.000657558 0.001123922 0.000815993 11 1 -0.000184429 0.000156827 0.000074823 12 1 -0.000066834 0.000210590 0.000075741 13 6 0.002267859 0.001232517 0.000503381 14 1 0.000202466 0.000269650 0.000097100 15 1 0.000155032 -0.000058980 -0.000011511 16 6 0.004976846 0.001508911 -0.000743506 17 1 0.000399371 0.000452833 -0.000135319 18 1 0.000718572 0.000021128 -0.000183306 19 6 -0.002332811 -0.001165495 -0.002004589 20 1 -0.000294733 -0.000064337 -0.000177202 21 1 -0.000005401 -0.000247983 -0.000415061 22 6 0.000373499 0.000820846 0.001681840 23 1 -0.000146839 0.000115979 0.000459290 24 1 0.000352201 0.000171025 0.000190734 25 6 0.000859627 0.000673623 -0.000307795 26 1 0.000065097 0.000092561 -0.000041600 27 1 0.000074153 0.000067976 -0.000072941 28 6 0.001363066 0.000720889 -0.000474470 29 1 0.000311501 -0.000014018 0.000039922 30 1 0.000080305 0.000284687 -0.000018924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007462543 RMS 0.001298167 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 = 0.000000214 at pt 33 Maximum DWI gradient std dev = 0.004025722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 1.78339 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384715 -0.992695 -0.867074 2 6 0 1.172932 -0.835573 -0.871439 3 6 0 0.551876 0.347480 -0.580974 4 6 0 -0.851627 0.300827 -0.892496 5 1 0 -2.125027 -1.324334 -1.582388 6 1 0 0.763345 -1.545463 -1.591302 7 6 0 1.259168 1.488499 0.087642 8 1 0 1.235708 2.375876 -0.575979 9 1 0 0.717288 1.780307 1.008819 10 6 0 2.717944 1.121909 0.424315 11 1 0 3.121846 1.824497 1.173941 12 1 0 3.347256 1.234747 -0.479724 13 6 0 2.817178 -0.322524 0.938090 14 1 0 3.844619 -0.543208 1.276221 15 1 0 2.163150 -0.448275 1.822258 16 6 0 2.397258 -1.305600 -0.164578 17 1 0 3.227643 -1.463613 -0.881300 18 1 0 2.187146 -2.302797 0.278567 19 6 0 -1.519646 -1.500064 0.530159 20 1 0 -1.784923 -2.563556 0.610378 21 1 0 -0.631891 -1.334096 1.164695 22 6 0 -2.709508 -0.578868 0.990556 23 1 0 -3.630082 -0.923597 0.483490 24 1 0 -2.872069 -0.725187 2.071500 25 6 0 -2.512973 0.934405 0.706038 26 1 0 -1.827815 1.347782 1.469230 27 1 0 -3.480464 1.449805 0.831519 28 6 0 -1.933661 1.307651 -0.710220 29 1 0 -1.582420 2.350606 -0.720115 30 1 0 -2.723635 1.221919 -1.478258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.562472 0.000000 3 C 2.372406 1.367368 0.000000 4 C 1.399296 2.321786 1.438418 0.000000 5 H 1.081536 3.408939 3.311134 2.176843 0.000000 6 H 2.333286 1.090829 2.156088 2.550540 2.896838 7 C 3.749390 2.515668 1.499744 2.612794 4.706783 8 H 4.277690 3.225623 2.140570 2.960233 5.098917 9 H 3.953091 3.253585 2.146578 2.874953 4.942864 10 C 4.792812 2.810299 2.510417 3.892301 5.784923 11 H 5.693101 3.880441 3.444713 4.730773 6.711345 12 H 5.244339 3.027764 2.934560 4.321251 6.140900 13 C 4.622083 2.498232 2.808568 4.147258 5.637537 14 H 5.669364 3.440324 3.883896 5.241226 6.664718 15 H 4.485115 2.895952 3.000825 4.125522 5.545048 16 C 3.859369 1.489816 2.512269 3.696719 4.739367 17 H 4.636358 2.148574 3.244993 4.444527 5.400185 18 H 3.973293 2.122237 3.230617 4.169459 4.797435 19 C 1.492612 3.107410 2.989856 2.390273 2.204591 20 H 2.193315 3.732372 3.918428 3.366654 2.541567 21 H 2.193487 2.766180 2.697474 2.636910 3.126662 22 C 2.318861 4.313497 3.736904 2.787735 2.741783 23 H 2.621158 4.991245 4.498611 3.333521 2.587205 24 H 3.304391 5.003509 4.462021 3.730973 3.777293 25 C 2.731549 4.382596 3.375527 2.390983 3.238718 26 H 3.336538 4.387511 3.296494 2.761667 4.067052 27 H 3.639119 5.456841 4.412485 3.347112 3.919184 28 C 2.370134 3.777608 2.667682 1.489199 2.779324 29 H 3.352364 4.215045 2.930375 2.182972 3.813544 30 H 2.659092 4.448003 3.506956 2.167012 2.617743 6 7 8 9 10 6 H 0.000000 7 C 3.502802 0.000000 8 H 4.078101 1.108324 0.000000 9 H 4.221789 1.107860 1.770607 0.000000 10 C 3.872731 1.541352 2.184043 2.185809 0.000000 11 H 4.956383 2.182317 2.631302 2.410626 1.103950 12 H 3.954968 2.178625 2.402098 3.070852 1.107272 13 C 3.480178 2.535835 3.474883 2.972615 1.536294 14 H 4.326829 3.496442 4.331063 3.905179 2.183519 15 H 3.849113 2.752666 3.819361 2.778269 2.174286 16 C 2.182372 3.027516 3.882231 3.704320 2.518419 17 H 2.565846 3.678139 4.336208 4.516354 2.940977 18 H 2.469246 3.907879 4.850305 4.400624 3.468659 19 C 3.116842 4.104770 4.882462 3.999228 4.984287 20 H 3.518178 5.094986 5.910130 5.028812 5.821776 21 H 3.096269 3.564153 4.503529 3.397659 4.219185 22 C 4.434073 4.565046 5.171970 4.160405 5.715812 23 H 4.898335 5.466230 5.973685 5.146522 6.669711 24 H 5.225439 5.089520 5.787882 4.504472 6.113365 25 C 4.707630 3.862444 4.215924 3.352880 5.241853 26 H 4.944880 3.384974 3.824269 2.622327 4.669774 27 H 5.731633 4.797808 5.008088 4.214473 6.220418 28 C 4.023730 3.295974 3.347242 3.194688 4.791566 29 H 4.630436 3.077389 2.821925 2.933106 4.616552 30 H 4.453113 4.287870 4.221626 4.282207 5.765464 11 12 13 14 15 11 H 0.000000 12 H 1.770091 0.000000 13 C 2.181318 2.171698 0.000000 14 H 2.477678 2.547908 1.103933 0.000000 15 H 2.550471 3.087683 1.106941 1.770453 0.000000 16 C 3.480542 2.730417 1.535790 2.179907 2.176541 17 H 3.879030 2.730699 2.186492 2.425428 3.077870 18 H 4.325496 3.799352 2.180227 2.615087 2.413050 19 C 5.745486 5.673252 4.512322 5.499774 4.042124 20 H 6.606738 6.477243 5.129225 6.018047 4.640081 21 H 4.905847 5.013649 3.601486 4.547206 3.004883 22 C 6.309871 6.491172 5.532877 6.560446 4.944854 23 H 7.322382 7.366782 6.491157 7.526239 5.964879 24 H 6.575220 7.002149 5.815005 6.766053 5.048983 25 C 5.723842 5.986528 5.481261 6.551902 5.002387 26 H 4.981324 5.531054 4.964674 5.982441 4.390700 27 H 6.621793 6.955815 6.543149 7.604387 6.036113 28 C 5.419902 5.286448 5.286291 6.384367 5.126459 29 H 5.098466 5.060102 5.408487 6.466240 5.322283 30 H 6.447240 6.152475 6.238962 7.337900 6.128917 16 17 18 19 20 16 C 0.000000 17 H 1.108241 0.000000 18 H 1.111272 1.769789 0.000000 19 C 3.982789 4.952807 3.801050 0.000000 20 H 4.435498 5.344229 3.994424 1.099009 0.000000 21 H 3.308099 4.370225 3.109754 1.103762 1.774351 22 C 5.285975 6.287796 5.239855 1.573639 2.222247 23 H 6.074105 7.013035 5.982001 2.188250 2.471878 24 H 5.753497 6.816948 5.594561 2.192080 2.587733 25 C 5.466805 6.420654 5.723052 2.635199 3.574205 26 H 5.249858 6.243924 5.555566 3.014474 4.004751 27 H 6.567502 7.511355 6.819793 3.554906 4.362434 28 C 5.087599 5.860736 5.567233 3.097292 4.092963 29 H 5.432707 6.140924 6.071338 4.049048 5.095115 30 H 5.859834 6.556382 6.294905 3.590616 4.424184 21 22 23 24 25 21 H 0.000000 22 C 2.217473 0.000000 23 H 3.101887 1.106079 0.000000 24 H 2.492281 1.102849 1.770799 0.000000 25 C 2.982438 1.552280 2.179366 2.178918 0.000000 26 H 2.952194 2.172209 3.062518 2.397999 1.105796 27 H 3.996934 2.176047 2.403445 2.576488 1.103368 28 C 3.491238 2.655848 3.046516 3.570856 1.575025 29 H 4.246533 3.574708 4.044995 4.349346 2.214828 30 H 4.230108 3.055827 3.045217 4.051425 2.213187 26 27 28 29 30 26 H 0.000000 27 H 1.774354 0.000000 28 C 2.182388 2.188554 0.000000 29 H 2.420559 2.611815 1.100556 0.000000 30 H 3.083184 2.441269 1.105120 1.775130 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7261625 0.6545470 0.5814346 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4290274128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000027 0.000311 0.000161 Rot= 1.000000 -0.000032 -0.000043 -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) = 0.812259902730E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=2.87D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.26D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.92D-06 Max=5.15D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=8.61D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.18D-07 Max=1.39D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 11 RMS=1.67D-08 Max=1.94D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=1.84D-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 -0.006894080 0.001576984 -0.001465650 2 6 0.002200922 -0.001485051 0.001636708 3 6 0.000103437 -0.002989161 0.000404250 4 6 -0.000683556 -0.001912380 -0.001248808 5 1 -0.000982861 0.000586511 0.000159244 6 1 0.000002764 -0.000390385 0.000551194 7 6 -0.001524810 -0.001767458 0.000554401 8 1 -0.000249336 -0.000156162 0.000044800 9 1 -0.000175071 -0.000229315 0.000041749 10 6 -0.000751131 0.001180879 0.000812427 11 1 -0.000200445 0.000159660 0.000080027 12 1 -0.000072080 0.000225021 0.000079484 13 6 0.002259039 0.001286018 0.000426492 14 1 0.000205474 0.000276290 0.000078986 15 1 0.000165533 -0.000058470 -0.000011317 16 6 0.004868755 0.001541623 -0.000769018 17 1 0.000376658 0.000482400 -0.000152465 18 1 0.000746902 0.000022304 -0.000189907 19 6 -0.002538653 -0.001189571 -0.002083482 20 1 -0.000339513 -0.000061060 -0.000199659 21 1 -0.000033046 -0.000281216 -0.000403655 22 6 0.000383271 0.000921484 0.001694684 23 1 -0.000149808 0.000133754 0.000473224 24 1 0.000366967 0.000179138 0.000190048 25 6 0.000909390 0.000752717 -0.000257372 26 1 0.000067296 0.000098733 -0.000035014 27 1 0.000078624 0.000076260 -0.000070721 28 6 0.001448154 0.000746122 -0.000375169 29 1 0.000319428 -0.000012927 0.000047674 30 1 0.000091772 0.000287259 -0.000013156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894080 RMS 0.001262006 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= -0.0000200534 Current lowest Hessian eigenvalue = 0.0000363273 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003687725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 1.96172 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397902 -0.989717 -0.869980 2 6 0 1.177080 -0.838638 -0.868067 3 6 0 0.552057 0.341480 -0.580163 4 6 0 -0.852929 0.297105 -0.894903 5 1 0 -2.148056 -1.311329 -1.579872 6 1 0 0.763215 -1.555131 -1.579030 7 6 0 1.256051 1.484952 0.088723 8 1 0 1.229668 2.372203 -0.574941 9 1 0 0.713029 1.774819 1.009824 10 6 0 2.716356 1.124319 0.425927 11 1 0 3.116936 1.828368 1.175942 12 1 0 3.345525 1.240261 -0.477839 13 6 0 2.821667 -0.319908 0.938859 14 1 0 3.849614 -0.536598 1.277896 15 1 0 2.167138 -0.449665 1.822061 16 6 0 2.406853 -1.302475 -0.166126 17 1 0 3.236621 -1.451911 -0.885336 18 1 0 2.205075 -2.302612 0.274151 19 6 0 -1.524884 -1.502478 0.525946 20 1 0 -1.793516 -2.565054 0.605373 21 1 0 -0.632722 -1.341129 1.155496 22 6 0 -2.708725 -0.576913 0.993925 23 1 0 -3.634020 -0.920325 0.494653 24 1 0 -2.863274 -0.720878 2.076342 25 6 0 -2.511101 0.935984 0.705578 26 1 0 -1.826176 1.350201 1.468488 27 1 0 -3.478547 1.451725 0.829863 28 6 0 -1.930691 1.309156 -0.710877 29 1 0 -1.574699 2.350448 -0.718896 30 1 0 -2.721453 1.228741 -1.478589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579412 0.000000 3 C 2.378744 1.366098 0.000000 4 C 1.397686 2.326278 1.440491 0.000000 5 H 1.081717 3.433167 3.319911 2.175683 0.000000 6 H 2.343688 1.090924 2.153940 2.551613 2.921462 7 C 3.753207 2.514111 1.500181 2.612718 4.710769 8 H 4.277111 3.224622 2.140798 2.957299 5.097775 9 H 3.953777 3.251457 2.146725 2.874691 4.941320 10 C 4.803711 2.810158 2.511820 3.894697 5.798113 11 H 5.701857 3.879940 3.445772 4.732124 6.721038 12 H 5.256109 3.029233 2.936280 4.323251 6.156665 13 C 4.639538 2.497744 2.809981 4.152835 5.659070 14 H 5.688156 3.440758 3.885523 5.246906 6.688729 15 H 4.499806 2.892802 3.000846 4.130419 5.562061 16 C 3.881932 1.490036 2.512824 3.703505 4.769272 17 H 4.657539 2.148979 3.242880 4.447872 5.431105 18 H 4.001771 2.122417 3.233194 4.180503 4.834231 19 C 1.492535 3.112003 2.989539 2.389317 2.204394 20 H 2.194280 3.738446 3.918564 3.365633 2.544174 21 H 2.193524 2.760921 2.692097 2.633712 3.127198 22 C 2.315773 4.316827 3.735491 2.788468 2.734620 23 H 2.620546 5.001036 4.502291 3.338783 2.581594 24 H 3.301576 5.000788 4.455347 3.729085 3.772012 25 C 2.725788 4.385011 3.374834 2.391494 3.225756 26 H 3.335726 4.389767 3.297041 2.764387 4.059538 27 H 3.630315 5.459267 4.412095 3.346914 3.900192 28 C 2.365162 3.781001 2.667868 1.489860 2.769358 29 H 3.348250 4.214832 2.928871 2.183609 3.805079 30 H 2.654006 4.454813 3.508599 2.167952 2.605954 6 7 8 9 10 6 H 0.000000 7 C 3.502341 0.000000 8 H 4.080407 1.108314 0.000000 9 H 4.218205 1.107845 1.770667 0.000000 10 C 3.874798 1.541510 2.183848 2.185727 0.000000 11 H 4.957615 2.182401 2.631184 2.410235 1.103936 12 H 3.961713 2.178708 2.401577 3.070656 1.107289 13 C 3.478903 2.536021 3.474696 2.973091 1.536223 14 H 4.327273 3.496765 4.331079 3.905468 2.183752 15 H 3.841937 2.752686 3.819346 2.778937 2.174455 16 C 2.182127 3.026391 3.880225 3.704273 2.517071 17 H 2.570915 3.673774 4.329902 4.513528 2.937183 18 H 2.464136 3.909050 4.850389 4.403733 3.468184 19 C 3.109516 4.104814 4.879822 3.997883 4.989807 20 H 3.511187 5.096011 5.908408 5.028006 5.829461 21 H 3.077673 3.562611 4.500193 3.397263 4.222206 22 C 4.430730 4.559618 5.164258 4.152023 5.713870 23 H 4.902940 5.464698 5.969944 5.140626 6.671773 24 H 5.216239 5.077909 5.774827 4.489534 6.104170 25 C 4.705979 3.856593 4.206639 3.345329 5.238318 26 H 4.943002 3.379649 3.815531 2.615002 4.666106 27 H 5.730314 4.792370 4.998804 4.207859 6.216685 28 C 4.026781 3.290226 3.337127 3.188559 4.787643 29 H 4.632409 3.068302 2.808143 2.924640 4.607294 30 H 4.461272 4.282832 4.211347 4.276221 5.762625 11 12 13 14 15 11 H 0.000000 12 H 1.770061 0.000000 13 C 2.181395 2.171540 0.000000 14 H 2.477959 2.548321 1.103891 0.000000 15 H 2.551278 3.087715 1.106928 1.770423 0.000000 16 C 3.479590 2.728328 1.535741 2.180212 2.176611 17 H 3.876006 2.725014 2.186620 2.427577 3.078683 18 H 4.325473 3.797113 2.180170 2.613583 2.414721 19 C 5.750089 5.679004 4.523436 5.512130 4.052080 20 H 6.613641 6.485639 5.143132 6.034222 4.652094 21 H 4.909793 5.015756 3.608687 4.555610 3.013011 22 C 6.305302 6.490158 5.536634 6.564607 4.947327 23 H 7.320852 7.370748 6.498747 7.534288 5.969671 24 H 6.562949 6.994219 5.811471 6.762717 5.044132 25 C 5.717726 5.982736 5.483621 6.553987 5.005245 26 H 4.974795 5.526913 4.967113 5.984223 4.394438 27 H 6.615287 6.951457 6.545476 7.606320 6.039329 28 C 5.413705 5.281809 5.287758 6.385448 5.128492 29 H 5.086690 5.049676 5.404348 6.461066 5.319627 30 H 6.441497 6.148972 6.242479 7.341223 6.132672 16 17 18 19 20 16 C 0.000000 17 H 1.108201 0.000000 18 H 1.111231 1.769800 0.000000 19 C 3.997189 4.966508 3.823115 0.000000 20 H 4.453360 5.363169 4.020859 1.098881 0.000000 21 H 3.314694 4.375967 3.123189 1.103775 1.774280 22 C 5.295403 6.296379 5.257522 1.573898 2.222900 23 H 6.088909 7.027992 6.004529 2.188227 2.470799 24 H 5.756836 6.820167 5.606954 2.192240 2.590196 25 C 5.473284 6.424124 5.737329 2.636473 3.575225 26 H 5.256157 6.246938 5.569602 3.019427 4.009395 27 H 6.573853 7.514419 6.834283 3.554783 4.361678 28 C 5.092314 5.861318 5.578504 3.098338 4.093999 29 H 5.431588 6.134691 6.076495 4.049339 5.095461 30 H 5.867635 6.560221 6.309773 3.592979 4.426832 21 22 23 24 25 21 H 0.000000 22 C 2.218089 0.000000 23 H 3.101867 1.106063 0.000000 24 H 2.491592 1.102832 1.770753 0.000000 25 C 2.985963 1.552757 2.179752 2.179039 0.000000 26 H 2.960667 2.172065 3.061362 2.394667 1.105771 27 H 4.000599 2.175986 2.400658 2.579240 1.103353 28 C 3.491716 2.658747 3.053722 3.572022 1.575588 29 H 4.245987 3.576200 4.051106 4.348198 2.215104 30 H 4.231482 3.061678 3.056951 4.056928 2.213717 26 27 28 29 30 26 H 0.000000 27 H 1.774395 0.000000 28 C 2.182255 2.188621 0.000000 29 H 2.418343 2.613617 1.100492 0.000000 30 H 3.082457 2.439645 1.105058 1.774938 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265926 0.6533769 0.5806400 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3372652280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000045 0.000324 0.000146 Rot= 1.000000 -0.000039 -0.000043 -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) = 0.805244163225E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=8.86D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.83D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.88D-06 Max=4.99D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.77D-07 Max=8.19D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.12D-07 Max=1.23D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.60D-08 Max=1.82D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.62D-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 -0.006341814 0.001395217 -0.001470730 2 6 0.001958324 -0.001661170 0.001703355 3 6 0.000028569 -0.002970291 0.000407298 4 6 -0.000621987 -0.001836027 -0.001158505 5 1 -0.000884623 0.000540136 0.000121729 6 1 0.000017577 -0.000383242 0.000516819 7 6 -0.001583512 -0.001775153 0.000525791 8 1 -0.000257148 -0.000155594 0.000044837 9 1 -0.000180865 -0.000233198 0.000040331 10 6 -0.000836429 0.001227630 0.000802023 11 1 -0.000213885 0.000160604 0.000084469 12 1 -0.000077189 0.000237315 0.000082235 13 6 0.002231564 0.001327013 0.000343337 14 1 0.000206580 0.000280607 0.000060495 15 1 0.000174226 -0.000057531 -0.000011626 16 6 0.004729498 0.001561545 -0.000793350 17 1 0.000351677 0.000503181 -0.000166112 18 1 0.000763844 0.000025439 -0.000195015 19 6 -0.002707254 -0.001208607 -0.002134314 20 1 -0.000379085 -0.000057035 -0.000217879 21 1 -0.000058886 -0.000310366 -0.000389572 22 6 0.000391171 0.001010414 0.001678564 23 1 -0.000149843 0.000150553 0.000479002 24 1 0.000375798 0.000184087 0.000185642 25 6 0.000960269 0.000823596 -0.000205347 26 1 0.000070079 0.000103406 -0.000028360 27 1 0.000083503 0.000084236 -0.000067715 28 6 0.001523035 0.000759246 -0.000283440 29 1 0.000325015 -0.000012447 0.000053328 30 1 0.000101788 0.000286435 -0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.006341814 RMS 0.001225348 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 = 0.000000115 at pt 33 Maximum DWI gradient std dev = 0.003460915 at pt 71 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 = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 2.14005 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410359 -0.987030 -0.872975 2 6 0 1.180868 -0.842114 -0.864493 3 6 0 0.552096 0.335376 -0.579312 4 6 0 -0.854139 0.293426 -0.897184 5 1 0 -2.169311 -1.299015 -1.578044 6 1 0 0.763425 -1.564825 -1.567125 7 6 0 1.252742 1.481310 0.089779 8 1 0 1.223296 2.368454 -0.573885 9 1 0 0.708530 1.769124 1.010823 10 6 0 2.714558 1.126881 0.427556 11 1 0 3.111600 1.832356 1.178104 12 1 0 3.343632 1.246202 -0.475855 13 6 0 2.826209 -0.317147 0.939476 14 1 0 3.854758 -0.529729 1.279169 15 1 0 2.171424 -0.451068 1.821849 16 6 0 2.416405 -1.299230 -0.167763 17 1 0 3.245282 -1.439484 -0.889820 18 1 0 2.223778 -2.302402 0.269543 19 6 0 -1.530576 -1.504990 0.521534 20 1 0 -1.803243 -2.566516 0.599838 21 1 0 -0.634158 -1.349008 1.146407 22 6 0 -2.707904 -0.574734 0.997327 23 1 0 -3.638075 -0.916580 0.506158 24 1 0 -2.854097 -0.716365 2.081208 25 6 0 -2.509072 0.937742 0.705212 26 1 0 -1.824415 1.352779 1.467884 27 1 0 -3.476453 1.453887 0.828246 28 6 0 -1.927497 1.310718 -0.711372 29 1 0 -1.566650 2.350295 -0.717532 30 1 0 -2.718988 1.235697 -1.478793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595289 0.000000 3 C 2.384579 1.364978 0.000000 4 C 1.396257 2.330616 1.442324 0.000000 5 H 1.081881 3.455664 3.327875 2.174653 0.000000 6 H 2.353939 1.090991 2.152021 2.553122 2.944778 7 C 3.756554 2.512787 1.500585 2.612300 4.714052 8 H 4.276080 3.223973 2.141016 2.953980 5.095925 9 H 3.954082 3.249381 2.146773 2.874040 4.939400 10 C 4.814036 2.810434 2.513267 3.896817 5.810300 11 H 5.709988 3.879783 3.446813 4.733097 6.729774 12 H 5.267395 3.031444 2.938194 4.325111 6.171344 13 C 4.656417 2.497407 2.811422 4.158254 5.679541 14 H 5.706339 3.441302 3.887150 5.252410 6.711548 15 H 4.514254 2.889732 3.001048 4.135389 5.578554 16 C 3.903705 1.490282 2.513356 3.710130 4.797675 17 H 4.677605 2.149255 3.240339 4.450650 5.459964 18 H 4.030198 2.122767 3.236193 4.192033 4.870276 19 C 1.492444 3.116473 2.989369 2.388437 2.204232 20 H 2.195065 3.744695 3.919054 3.364690 2.546318 21 H 2.193494 2.755899 2.687462 2.631016 3.127591 22 C 2.313361 4.319769 3.733856 2.789142 2.728956 23 H 2.621009 5.010632 4.505903 3.344216 2.578260 24 H 3.299217 4.997390 4.448221 3.726973 3.768095 25 C 2.720770 4.387199 3.373958 2.391990 3.214308 26 H 3.335530 4.391954 3.297563 2.767166 4.053225 27 H 3.622288 5.461467 4.411518 3.346686 3.882952 28 C 2.360760 3.784185 2.667791 1.490471 2.760489 29 H 3.344596 4.214490 2.927130 2.184183 3.797518 30 H 2.649536 4.461338 3.509934 2.168826 2.595526 6 7 8 9 10 6 H 0.000000 7 C 3.501956 0.000000 8 H 4.082731 1.108306 0.000000 9 H 4.214741 1.107847 1.770729 0.000000 10 C 3.876977 1.541629 2.183633 2.185595 0.000000 11 H 4.958935 2.182438 2.631076 2.409715 1.103929 12 H 3.968653 2.178770 2.401017 3.070411 1.107304 13 C 3.477761 2.536184 3.474485 2.973580 1.536146 14 H 4.327719 3.497058 4.331036 3.905827 2.183954 15 H 3.835108 2.752840 3.819450 2.779761 2.174620 16 C 2.181993 3.025202 3.878190 3.704146 2.515813 17 H 2.575668 3.668906 4.323036 4.510290 2.933151 18 H 2.459674 3.910460 4.850694 4.407129 3.467825 19 C 3.102985 4.105029 4.877225 3.996601 4.995672 20 H 3.505267 5.097460 5.906902 5.027492 5.837927 21 H 3.059913 3.561960 4.497674 3.397638 4.226189 22 C 4.427958 4.553864 5.156103 4.143171 5.711675 23 H 4.908353 5.462906 5.965809 5.134264 6.673669 24 H 5.207368 5.065737 5.761143 4.473890 6.094427 25 C 4.704848 3.850386 4.196856 3.337298 5.234423 26 H 4.941721 3.374105 3.806437 2.607308 4.662144 27 H 5.729484 4.786582 4.988992 4.200808 6.212576 28 C 4.030151 3.284031 3.326440 3.181937 4.783266 29 H 4.634568 3.058735 2.793701 2.915719 4.597469 30 H 4.469667 4.277311 4.200429 4.269732 5.759292 11 12 13 14 15 11 H 0.000000 12 H 1.770027 0.000000 13 C 2.181457 2.171393 0.000000 14 H 2.478295 2.548586 1.103855 0.000000 15 H 2.551934 3.087757 1.106915 1.770397 0.000000 16 C 3.478719 2.726517 1.535710 2.180506 2.176684 17 H 3.872869 2.719182 2.186684 2.429738 3.079495 18 H 4.325498 3.795033 2.180131 2.611860 2.416574 19 C 5.754890 5.685222 4.535110 5.525122 4.062803 20 H 6.621189 6.494940 5.158181 6.051691 4.665448 21 H 4.914549 5.018931 3.616863 4.564999 3.022219 22 C 6.300269 6.489003 5.540406 6.568865 4.950047 23 H 7.318898 7.374700 6.506462 7.542529 5.974781 24 H 6.549894 6.985849 5.807650 6.759204 5.039197 25 C 5.711035 5.978646 5.485877 6.556008 5.008264 26 H 4.967717 5.522516 4.969524 5.986022 4.398395 27 H 6.608183 6.946752 6.547708 7.608201 6.042732 28 C 5.406914 5.276782 5.288947 6.386233 5.130521 29 H 5.074221 5.038680 5.399827 6.455464 5.316887 30 H 6.435127 6.145027 6.245683 7.344197 6.136411 16 17 18 19 20 16 C 0.000000 17 H 1.108185 0.000000 18 H 1.111168 1.769808 0.000000 19 C 4.011998 4.980465 3.846366 0.000000 20 H 4.472209 5.383018 4.049166 1.098779 0.000000 21 H 3.321966 4.382289 3.137777 1.103794 1.774210 22 C 5.304797 6.304723 5.275982 1.574121 2.223421 23 H 6.103877 7.042924 6.028084 2.188153 2.469346 24 H 5.759843 6.822927 5.619827 2.192309 2.592645 25 C 5.479640 6.427124 5.752235 2.637827 3.576188 26 H 5.262418 6.249586 5.584284 3.024692 4.014327 27 H 6.580081 7.516985 6.849414 3.554640 4.360669 28 C 5.096746 5.861151 5.590161 3.099325 4.094832 29 H 5.430102 6.127544 6.081878 4.049668 5.095730 30 H 5.875110 6.563231 6.325010 3.595135 4.429008 21 22 23 24 25 21 H 0.000000 22 C 2.218591 0.000000 23 H 3.101681 1.106039 0.000000 24 H 2.490426 1.102828 1.770731 0.000000 25 C 2.989847 1.553206 2.180087 2.179100 0.000000 26 H 2.969800 2.171930 3.060109 2.391185 1.105748 27 H 4.004508 2.175904 2.397702 2.582099 1.103344 28 C 3.492593 2.661506 3.060933 3.572975 1.576087 29 H 4.246016 3.577568 4.057178 4.346823 2.215325 30 H 4.233071 3.067401 3.068721 4.062315 2.214208 26 27 28 29 30 26 H 0.000000 27 H 1.774426 0.000000 28 C 2.182097 2.188649 0.000000 29 H 2.416097 2.615401 1.100440 0.000000 30 H 3.081700 2.437988 1.104999 1.774748 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7269197 0.6522679 0.5798715 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2473934210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000058 0.000335 0.000131 Rot= 1.000000 -0.000045 -0.000042 -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) = 0.798415022188E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=8.85D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.40D-03 Max=2.80D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.84D-06 Max=4.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.58D-07 Max=7.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=1.06D-07 Max=1.12D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 9 RMS=1.55D-08 Max=1.70D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.39D-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 -0.005826454 0.001222053 -0.001468593 2 6 0.001744593 -0.001792982 0.001751224 3 6 -0.000031497 -0.002938781 0.000421643 4 6 -0.000564890 -0.001770051 -0.001061435 5 1 -0.000794977 0.000495862 0.000087590 6 1 0.000027206 -0.000375923 0.000488480 7 6 -0.001628355 -0.001765420 0.000501355 8 1 -0.000262863 -0.000154361 0.000044152 9 1 -0.000184858 -0.000234053 0.000038994 10 6 -0.000911537 0.001264561 0.000786577 11 1 -0.000224662 0.000159976 0.000088107 12 1 -0.000082066 0.000247453 0.000084062 13 6 0.002191383 0.001356946 0.000257871 14 1 0.000206196 0.000282991 0.000042374 15 1 0.000181265 -0.000056243 -0.000012370 16 6 0.004570720 0.001570394 -0.000815632 17 1 0.000325787 0.000515985 -0.000176481 18 1 0.000771029 0.000030050 -0.000198602 19 6 -0.002840559 -0.001222821 -0.002160495 20 1 -0.000412708 -0.000052467 -0.000231728 21 1 -0.000082348 -0.000334863 -0.000374174 22 6 0.000396660 0.001085386 0.001638399 23 1 -0.000147564 0.000165965 0.000477665 24 1 0.000379148 0.000186123 0.000178315 25 6 0.001012380 0.000884401 -0.000154573 26 1 0.000073651 0.000106384 -0.000022025 27 1 0.000088845 0.000091756 -0.000063970 28 6 0.001587552 0.000761367 -0.000201999 29 1 0.000328582 -0.000012552 0.000056927 30 1 0.000110341 0.000282864 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826454 RMS 0.001189609 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 = 0.000000084 at pt 33 Maximum DWI gradient std dev = 0.003338688 at pt 71 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 2.31839 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422124 -0.984626 -0.876043 2 6 0 1.184332 -0.845929 -0.860745 3 6 0 0.552015 0.329187 -0.578397 4 6 0 -0.855263 0.289774 -0.899320 5 1 0 -2.188923 -1.287376 -1.576863 6 1 0 0.763871 -1.574547 -1.555499 7 6 0 1.249262 1.477605 0.090816 8 1 0 1.216630 2.364645 -0.572826 9 1 0 0.703825 1.763283 1.011819 10 6 0 2.712565 1.129581 0.429194 11 1 0 3.105883 1.836428 1.180411 12 1 0 3.341576 1.252535 -0.473790 13 6 0 2.830782 -0.314258 0.939930 14 1 0 3.860024 -0.522634 1.280032 15 1 0 2.175981 -0.452478 1.821612 16 6 0 2.425871 -1.295885 -0.169488 17 1 0 3.253583 -1.426486 -0.894690 18 1 0 2.243064 -2.302125 0.264769 19 6 0 -1.536673 -1.507594 0.516964 20 1 0 -1.814009 -2.567932 0.593856 21 1 0 -0.636169 -1.357656 1.137462 22 6 0 -2.707050 -0.572352 1.000716 23 1 0 -3.642192 -0.912376 0.517858 24 1 0 -2.844649 -0.711707 2.086023 25 6 0 -2.506877 0.939666 0.704939 26 1 0 -1.822505 1.355479 1.467414 27 1 0 -3.474162 1.456290 0.826688 28 6 0 -1.924090 1.312317 -0.711720 29 1 0 -1.558311 2.350133 -0.716065 30 1 0 -2.716261 1.242727 -1.478870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.610189 0.000000 3 C 2.389963 1.363981 0.000000 4 C 1.394980 2.334793 1.443944 0.000000 5 H 1.082029 3.476572 3.335109 2.173734 0.000000 6 H 2.363946 1.091034 2.150306 2.554968 2.966803 7 C 3.759481 2.511672 1.500954 2.611577 4.716714 8 H 4.274644 3.223621 2.141223 2.950327 5.093441 9 H 3.954072 3.247363 2.146733 2.873053 4.937184 10 C 4.823813 2.811064 2.514727 3.898670 5.821558 11 H 5.717534 3.879912 3.447815 4.733719 6.737632 12 H 5.278213 3.034302 2.940266 4.326828 6.185009 13 C 4.672725 2.497178 2.812849 4.163487 5.699004 14 H 5.723913 3.441913 3.888738 5.257709 6.733234 15 H 4.528453 2.886730 3.001385 4.140392 5.594558 16 C 3.924687 1.490542 2.513843 3.716559 4.824635 17 H 4.696576 2.149418 3.237422 4.452885 5.486856 18 H 4.058430 2.123252 3.239503 4.203888 4.905490 19 C 1.492342 3.120857 2.989347 2.387616 2.204096 20 H 2.195685 3.751160 3.919890 3.363815 2.548019 21 H 2.193417 2.751167 2.683541 2.628784 3.127866 22 C 2.311543 4.322354 3.732007 2.789716 2.724634 23 H 2.622381 5.019990 4.509393 3.349706 2.576911 24 H 3.297257 4.993411 4.440712 3.724633 3.765383 25 C 2.716449 4.389162 3.372900 2.392453 3.204283 26 H 3.335894 4.394040 3.298024 2.769966 4.048032 27 H 3.615000 5.463443 4.410751 3.346415 3.867376 28 C 2.356888 3.787153 2.667473 1.491033 2.752637 29 H 3.341371 4.214005 2.925175 2.184705 3.790794 30 H 2.645618 4.467572 3.510988 2.169634 2.586332 6 7 8 9 10 6 H 0.000000 7 C 3.501655 0.000000 8 H 4.085080 1.108299 0.000000 9 H 4.211393 1.107862 1.770792 0.000000 10 C 3.879269 1.541713 2.183404 2.185422 0.000000 11 H 4.960340 2.182433 2.630994 2.409078 1.103929 12 H 3.975808 2.178810 2.400415 3.070118 1.107318 13 C 3.476725 2.536330 3.474254 2.974103 1.536065 14 H 4.328154 3.497323 4.330934 3.906270 2.184124 15 H 3.828573 2.753122 3.819669 2.780756 2.174778 16 C 2.181954 3.023973 3.876136 3.703976 2.514657 17 H 2.580165 3.663642 4.315722 4.506736 2.928968 18 H 2.455759 3.912066 4.851173 4.410769 3.467575 19 C 3.097109 4.105416 4.874685 3.995415 5.001841 20 H 3.500286 5.099317 5.905610 5.027285 5.847101 21 H 3.042892 3.562165 4.495940 3.398769 4.231077 22 C 4.425599 4.547818 5.147549 4.133931 5.709242 23 H 4.914333 5.460832 5.961259 5.127476 6.675357 24 H 5.198711 5.053122 5.746948 4.457708 6.084247 25 C 4.704109 3.843839 4.186616 3.328832 5.230170 26 H 4.940890 3.368336 3.797017 2.599272 4.657874 27 H 5.729024 4.780449 4.978683 4.193339 6.208087 28 C 4.033743 3.277430 3.315239 3.174885 4.778457 29 H 4.636841 3.048741 2.778673 2.906412 4.587129 30 H 4.478195 4.271353 4.188944 4.262804 5.755491 11 12 13 14 15 11 H 0.000000 12 H 1.769990 0.000000 13 C 2.181505 2.171257 0.000000 14 H 2.478674 2.548707 1.103825 0.000000 15 H 2.552439 3.087807 1.106902 1.770376 0.000000 16 C 3.477935 2.724988 1.535693 2.180784 2.176755 17 H 3.869686 2.713311 2.186697 2.431900 3.080295 18 H 4.325561 3.793126 2.180108 2.609963 2.418565 19 C 5.759858 5.691855 4.547264 5.538659 4.074208 20 H 6.629311 6.505066 5.174253 6.070315 4.680016 21 H 4.920058 5.023115 3.625941 4.575297 3.032425 22 C 6.294816 6.487701 5.544176 6.573199 4.953003 23 H 7.316517 7.378565 6.514237 7.550897 5.980169 24 H 6.536204 6.977125 5.803621 6.755591 5.034267 25 C 5.703799 5.974252 5.488000 6.557932 5.011405 26 H 4.960110 5.517844 4.971855 5.987784 4.402505 27 H 6.600502 6.941689 6.549808 7.609990 6.046271 28 C 5.399581 5.271377 5.289849 6.386712 5.132529 29 H 5.061148 5.027157 5.394945 6.449460 5.314073 30 H 6.428190 6.140657 6.248559 7.346806 6.140109 16 17 18 19 20 16 C 0.000000 17 H 1.108189 0.000000 18 H 1.111088 1.769813 0.000000 19 C 4.027131 4.994586 3.870567 0.000000 20 H 4.491923 5.403624 4.079067 1.098701 0.000000 21 H 3.329868 4.389140 3.153347 1.103814 1.774142 22 C 5.314109 6.312785 5.295032 1.574318 2.223825 23 H 6.118898 7.057713 6.052412 2.188035 2.467569 24 H 5.762550 6.825247 5.633047 2.192302 2.595064 25 C 5.485828 6.429649 5.767572 2.639263 3.577100 26 H 5.268574 6.251842 5.599399 3.030221 4.019493 27 H 6.586139 7.519049 6.864991 3.554490 4.359435 28 C 5.100872 5.860275 5.602043 3.100266 4.095482 29 H 5.428250 6.119565 6.087363 4.050048 5.095943 30 H 5.882224 6.565440 6.340438 3.597089 4.430731 21 22 23 24 25 21 H 0.000000 22 C 2.218997 0.000000 23 H 3.101348 1.106010 0.000000 24 H 2.488856 1.102835 1.770731 0.000000 25 C 2.994046 1.553625 2.180367 2.179109 0.000000 26 H 2.979490 2.171810 3.058771 2.387617 1.105727 27 H 4.008625 2.175806 2.394616 2.585038 1.103342 28 C 3.493847 2.664102 3.068060 3.573719 1.576525 29 H 4.246599 3.578807 4.063138 4.345254 2.215502 30 H 4.234852 3.072938 3.080380 4.067525 2.214658 26 27 28 29 30 26 H 0.000000 27 H 1.774447 0.000000 28 C 2.181927 2.188641 0.000000 29 H 2.413859 2.617161 1.100398 0.000000 30 H 3.080925 2.436313 1.104942 1.774562 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7271584 0.6512232 0.5791306 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1601461464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000068 0.000343 0.000116 Rot= 1.000000 -0.000051 -0.000042 -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) = 0.791767749167E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=8.84D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-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=2.23D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.79D-06 Max=4.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.40D-07 Max=7.36D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=1.02D-07 Max=1.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.51D-08 Max=1.57D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=1.38D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005358137 0.001061866 -0.001459269 2 6 0.001559451 -0.001885880 0.001782935 3 6 -0.000079153 -0.002896740 0.000444547 4 6 -0.000512625 -0.001714205 -0.000962517 5 1 -0.000715109 0.000455068 0.000057674 6 1 0.000033189 -0.000368117 0.000464888 7 6 -0.001659995 -0.001741675 0.000481472 8 1 -0.000266592 -0.000152578 0.000042988 9 1 -0.000187171 -0.000232402 0.000037834 10 6 -0.000975386 0.001292173 0.000767473 11 1 -0.000232832 0.000158089 0.000090936 12 1 -0.000086626 0.000255479 0.000085043 13 6 0.002143275 0.001377326 0.000173292 14 1 0.000204690 0.000283773 0.000025117 15 1 0.000186879 -0.000054663 -0.000013428 16 6 0.004400874 0.001570021 -0.000834937 17 1 0.000299954 0.000521908 -0.000183928 18 1 0.000770156 0.000035651 -0.000200714 19 6 -0.002941977 -0.001232059 -0.002165838 20 1 -0.000440186 -0.000047527 -0.000241424 21 1 -0.000103224 -0.000354533 -0.000358389 22 6 0.000399037 0.001145416 0.001579503 23 1 -0.000143610 0.000179678 0.000470468 24 1 0.000377698 0.000185604 0.000168883 25 6 0.001065226 0.000934030 -0.000106938 26 1 0.000078101 0.000107591 -0.000016271 27 1 0.000094625 0.000098732 -0.000059549 28 6 0.001641606 0.000753976 -0.000132042 29 1 0.000330384 -0.000013169 0.000058672 30 1 0.000117476 0.000277167 0.000003520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358137 RMS 0.001155330 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 = 0.000000064 at pt 28 Maximum DWI gradient std dev = 0.003302161 at pt 71 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 2.49674 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433255 -0.982492 -0.879173 2 6 0 1.187515 -0.850020 -0.856845 3 6 0 0.551833 0.322936 -0.577401 4 6 0 -0.856307 0.286133 -0.901302 5 1 0 -2.207052 -1.276373 -1.576271 6 1 0 0.764478 -1.584290 -1.544084 7 6 0 1.245631 1.473862 0.091844 8 1 0 1.209709 2.360788 -0.571773 9 1 0 0.698949 1.757351 1.012816 10 6 0 2.710392 1.132406 0.430833 11 1 0 3.099834 1.840557 1.182849 12 1 0 3.339358 1.259225 -0.471662 13 6 0 2.835370 -0.311255 0.940217 14 1 0 3.865387 -0.515344 1.280488 15 1 0 2.180789 -0.453884 1.821343 16 6 0 2.435221 -1.292454 -0.171295 17 1 0 3.261498 -1.413057 -0.899888 18 1 0 2.262765 -2.301749 0.259855 19 6 0 -1.543126 -1.510281 0.512272 20 1 0 -1.825707 -2.569293 0.587509 21 1 0 -0.638718 -1.366984 1.128682 22 6 0 -2.706171 -0.569790 1.004055 23 1 0 -3.646328 -0.907732 0.529622 24 1 0 -2.835035 -0.706960 2.090727 25 6 0 -2.504507 0.941738 0.704758 26 1 0 -1.820418 1.358260 1.467069 27 1 0 -3.471656 1.458929 0.825211 28 6 0 -1.920485 1.313935 -0.711938 29 1 0 -1.549715 2.349948 -0.714534 30 1 0 -2.713294 1.249783 -1.478825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.624211 0.000000 3 C 2.394950 1.363087 0.000000 4 C 1.393832 2.338809 1.445380 0.000000 5 H 1.082161 3.496060 3.341702 2.172906 0.000000 6 H 2.373668 1.091059 2.148768 2.557068 2.987614 7 C 3.762044 2.510740 1.501291 2.610590 4.718836 8 H 4.272853 3.223515 2.141418 2.946388 5.090403 9 H 3.953815 3.245414 2.146621 2.871785 4.934743 10 C 4.833086 2.811989 2.516178 3.900269 5.831975 11 H 5.724546 3.880273 3.448762 4.734022 6.744703 12 H 5.288591 3.037714 2.942467 4.328406 6.197748 13 C 4.688486 2.497024 2.814232 4.168518 5.717533 14 H 5.740904 3.442557 3.890258 5.262791 6.753869 15 H 4.542414 2.883784 3.001819 4.145403 5.610117 16 C 3.944905 1.490804 2.514270 3.722768 4.850249 17 H 4.714502 2.149481 3.234185 4.454612 5.511916 18 H 4.086366 2.123841 3.243032 4.215925 4.939840 19 C 1.492230 3.125192 2.989469 2.386841 2.203979 20 H 2.196158 3.757867 3.921058 3.362997 2.549315 21 H 2.193309 2.746761 2.680291 2.626971 3.128043 22 C 2.310235 4.324612 3.729954 2.790159 2.721481 23 H 2.624497 5.029081 4.512716 3.355157 2.577246 24 H 3.295635 4.988943 4.432885 3.722074 3.763704 25 C 2.712762 4.390902 3.371656 2.392866 3.195557 26 H 3.336745 4.395991 3.298383 2.772751 4.043846 27 H 3.608399 5.465202 4.409792 3.346094 3.853338 28 C 2.353495 3.789903 2.666934 1.491547 2.745703 29 H 3.338537 4.213369 2.923027 2.185184 3.784823 30 H 2.642184 4.473516 3.511790 2.170382 2.578225 6 7 8 9 10 6 H 0.000000 7 C 3.501437 0.000000 8 H 4.087452 1.108294 0.000000 9 H 4.208159 1.107889 1.770857 0.000000 10 C 3.881664 1.541763 2.183161 2.185216 0.000000 11 H 4.961817 2.182390 2.630953 2.408336 1.103934 12 H 3.983174 2.178830 2.399764 3.069782 1.107329 13 C 3.475768 2.536464 3.474004 2.974676 1.535984 14 H 4.328567 3.497562 4.330778 3.906805 2.184264 15 H 3.822284 2.753524 3.819998 2.781929 2.174929 16 C 2.181994 3.022726 3.874073 3.703792 2.513607 17 H 2.584457 3.658080 4.308062 4.502953 2.924707 18 H 2.452306 3.913825 4.851781 4.414608 3.467423 19 C 3.091782 4.105975 4.872209 3.994353 5.008277 20 H 3.496137 5.101558 5.904522 5.027387 5.856903 21 H 3.026526 3.563174 4.494943 3.400625 4.236801 22 C 4.423531 4.541517 5.138642 4.124379 5.706594 23 H 4.920691 5.458470 5.956290 5.120310 6.676812 24 H 5.190188 5.040173 5.732358 4.441144 6.073737 25 C 4.703655 3.836971 4.175958 3.319977 5.225568 26 H 4.940378 3.362329 3.787295 2.590912 4.653282 27 H 5.728837 4.773975 4.967906 4.185474 6.203215 28 C 4.037475 3.270463 3.303582 3.167463 4.773248 29 H 4.639167 3.038376 2.763135 2.896791 4.576329 30 H 4.486773 4.265008 4.176964 4.255502 5.751256 11 12 13 14 15 11 H 0.000000 12 H 1.769950 0.000000 13 C 2.181537 2.171131 0.000000 14 H 2.479087 2.548692 1.103799 0.000000 15 H 2.552798 3.087863 1.106890 1.770360 0.000000 16 C 3.477236 2.723738 1.535686 2.181043 2.176820 17 H 3.866513 2.707495 2.186673 2.434052 3.081078 18 H 4.325655 3.791398 2.180100 2.607936 2.420655 19 C 5.764968 5.698854 4.559828 5.552663 4.086218 20 H 6.637933 6.515925 5.191222 6.089949 4.695669 21 H 4.926258 5.028236 3.635846 4.586425 3.043542 22 C 6.288993 6.486251 5.547937 6.577595 4.956185 23 H 7.313720 7.382281 6.522023 7.559341 5.985801 24 H 6.522020 6.968130 5.799462 6.751953 5.029424 25 C 5.696058 5.969549 5.489965 6.559733 5.014630 26 H 4.951996 5.512873 4.974054 5.989456 4.406703 27 H 6.592270 6.936257 6.551745 7.611651 6.049898 28 C 5.391766 5.265612 5.290464 6.386888 5.134505 29 H 5.047558 5.015146 5.389728 6.443085 5.311196 30 H 6.420746 6.135883 6.251103 7.349050 6.143748 16 17 18 19 20 16 C 0.000000 17 H 1.108208 0.000000 18 H 1.110994 1.769815 0.000000 19 C 4.042519 5.008799 3.895503 0.000000 20 H 4.512384 5.424840 4.110297 1.098644 0.000000 21 H 3.338352 4.396465 3.169740 1.103834 1.774079 22 C 5.323308 6.320536 5.314494 1.574499 2.224126 23 H 6.133884 7.072264 6.077289 2.187881 2.465521 24 H 5.764994 6.827157 5.646505 2.192230 2.597439 25 C 5.491812 6.431699 5.783168 2.640776 3.577968 26 H 5.274560 6.253683 5.614750 3.035960 4.024839 27 H 6.591990 7.520614 6.880837 3.554345 4.358007 28 C 5.104678 5.858733 5.614012 3.101174 4.095974 29 H 5.426041 6.110837 6.092842 4.050489 5.096118 30 H 5.888957 6.566889 6.355907 3.598849 4.432030 21 22 23 24 25 21 H 0.000000 22 C 2.219328 0.000000 23 H 3.100888 1.105978 0.000000 24 H 2.486961 1.102850 1.770750 0.000000 25 C 2.998513 1.554016 2.180589 2.179074 0.000000 26 H 2.989629 2.171709 3.057365 2.384016 1.105707 27 H 4.012907 2.175696 2.391437 2.588029 1.103347 28 C 3.495445 2.666525 3.075030 3.574262 1.576908 29 H 4.247699 3.579918 4.068930 4.343527 2.215643 30 H 4.236795 3.078244 3.091809 4.072513 2.215066 26 27 28 29 30 26 H 0.000000 27 H 1.774459 0.000000 28 C 2.181753 2.188602 0.000000 29 H 2.411663 2.618890 1.100364 0.000000 30 H 3.080144 2.434632 1.104888 1.774379 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7273240 0.6502430 0.5784176 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0760234986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000075 0.000349 0.000101 Rot= 1.000000 -0.000055 -0.000041 -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) = 0.785296926267E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.74D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-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=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.75D-06 Max=4.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.23D-07 Max=6.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=9.78D-08 Max=9.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=1.45D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-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 -0.004939490 0.000916966 -0.001443173 2 6 0.001400824 -0.001945652 0.001800896 3 6 -0.000116721 -0.002846045 0.000473118 4 6 -0.000465305 -0.001667104 -0.000865522 5 1 -0.000644980 0.000418315 0.000032212 6 1 0.000036760 -0.000359667 0.000444808 7 6 -0.001679389 -0.001707331 0.000465997 8 1 -0.000268501 -0.000150359 0.000041558 9 1 -0.000187950 -0.000228800 0.000036916 10 6 -0.001027636 0.001311056 0.000745719 11 1 -0.000238555 0.000155221 0.000092964 12 1 -0.000090791 0.000261495 0.000085273 13 6 0.002090861 0.001389590 0.000092008 14 1 0.000202371 0.000283237 0.000009008 15 1 0.000191311 -0.000052823 -0.000014654 16 6 0.004225844 0.001562188 -0.000850457 17 1 0.000274819 0.000522130 -0.000188854 18 1 0.000762831 0.000041819 -0.000201465 19 6 -0.003015548 -0.001236064 -0.002154042 20 1 -0.000461741 -0.000042362 -0.000247430 21 1 -0.000121540 -0.000369506 -0.000342751 22 6 0.000397681 0.001190554 0.001507042 23 1 -0.000138533 0.000191536 0.000458707 24 1 0.000372207 0.000182960 0.000158091 25 6 0.001117902 0.000972105 -0.000063541 26 1 0.000083397 0.000107038 -0.000011235 27 1 0.000100763 0.000105111 -0.000054509 28 6 0.001685238 0.000738718 -0.000073655 29 1 0.000330609 -0.000014204 0.000058847 30 1 0.000123264 0.000269878 0.000008124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939490 RMS 0.001122547 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 = 0.000000050 at pt 28 Maximum DWI gradient std dev = 0.003325421 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 2.67510 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443816 -0.980608 -0.882348 2 6 0 1.190454 -0.854329 -0.852816 3 6 0 0.551568 0.316638 -0.576310 4 6 0 -0.857276 0.282487 -0.903127 5 1 0 -2.223865 -1.265949 -1.576202 6 1 0 0.765196 -1.594039 -1.532830 7 6 0 1.241869 1.470102 0.092869 8 1 0 1.202568 2.356892 -0.570733 9 1 0 0.693934 1.751372 1.013820 10 6 0 2.708056 1.135341 0.432465 11 1 0 3.093500 1.844717 1.185402 12 1 0 3.336982 1.266233 -0.469486 13 6 0 2.839966 -0.308150 0.940336 14 1 0 3.870833 -0.507886 1.280547 15 1 0 2.185828 -0.455281 1.821038 16 6 0 2.444436 -1.288951 -0.173181 17 1 0 3.269016 -1.399314 -0.905359 18 1 0 2.282743 -2.301246 0.254826 19 6 0 -1.549894 -1.513041 0.507491 20 1 0 -1.838231 -2.570591 0.580874 21 1 0 -0.641766 -1.376904 1.120075 22 6 0 -2.705275 -0.567073 1.007313 23 1 0 -3.650449 -0.902676 0.541346 24 1 0 -2.825347 -0.702173 2.095271 25 6 0 -2.501956 0.943939 0.704663 26 1 0 -1.818123 1.361081 1.466837 27 1 0 -3.468915 1.461802 0.823835 28 6 0 -1.916695 1.315556 -0.712043 29 1 0 -1.540895 2.349728 -0.712975 30 1 0 -2.710110 1.256824 -1.478665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637461 0.000000 3 C 2.399597 1.362276 0.000000 4 C 1.392793 2.342666 1.446657 0.000000 5 H 1.082279 3.514298 3.347744 2.172153 0.000000 6 H 2.383099 1.091070 2.147383 2.559355 3.007326 7 C 3.764298 2.509969 1.501598 2.609377 4.720497 8 H 4.270757 3.223610 2.141604 2.942210 5.086884 9 H 3.953372 3.243539 2.146450 2.870290 4.932139 10 C 4.841902 2.813157 2.517607 3.901636 5.841642 11 H 5.731081 3.880820 3.449648 4.734041 6.751079 12 H 5.298564 3.041596 2.944770 4.329850 6.209652 13 C 4.703740 2.496917 2.815553 4.173345 5.735218 14 H 5.757350 3.443210 3.891694 5.267650 6.773553 15 H 4.556159 2.880886 3.002323 4.150405 5.625284 16 C 3.964404 1.491063 2.514633 3.728746 4.874631 17 H 4.731451 2.149462 3.230679 4.455867 5.535301 18 H 4.113939 2.124508 3.246702 4.228032 4.973330 19 C 1.492109 3.129512 2.989731 2.386102 2.203876 20 H 2.196503 3.764831 3.922538 3.362229 2.550251 21 H 2.193179 2.742702 2.677659 2.625523 3.128140 22 C 2.309352 4.326581 3.727712 2.790454 2.719326 23 H 2.627205 5.037893 4.515842 3.360495 2.578976 24 H 3.294294 4.984078 4.424803 3.719307 3.762890 25 C 2.709639 4.392425 3.370223 2.393215 3.187991 26 H 3.338005 4.397768 3.298598 2.775485 4.040544 27 H 3.602423 5.466749 4.408638 3.345719 3.840697 28 C 2.350530 3.792440 2.666193 1.492016 2.739579 29 H 3.336053 4.212577 2.920708 2.185629 3.779515 30 H 2.639166 4.479180 3.512369 2.171075 2.571057 6 7 8 9 10 6 H 0.000000 7 C 3.501296 0.000000 8 H 4.089839 1.108291 0.000000 9 H 4.205031 1.107924 1.770924 0.000000 10 C 3.884148 1.541783 2.182908 2.184984 0.000000 11 H 4.963348 2.182315 2.630960 2.407502 1.103945 12 H 3.990731 2.178830 2.399064 3.069407 1.107338 13 C 3.474871 2.536591 3.473737 2.975312 1.535903 14 H 4.328949 3.497780 4.330569 3.907439 2.184373 15 H 3.816201 2.754038 3.820430 2.783284 2.175071 16 C 2.182102 3.021477 3.872009 3.703619 2.512667 17 H 2.588580 3.652305 4.300147 4.499013 2.920432 18 H 2.449245 3.915701 4.852481 4.418609 3.467359 19 C 3.086926 4.106701 4.869804 3.993436 5.014947 20 H 3.492739 5.104152 5.903621 5.027789 5.867254 21 H 3.010747 3.564924 4.494623 3.403160 4.243288 22 C 4.421669 4.535002 5.129429 4.114591 5.703755 23 H 4.927282 5.455821 5.950906 5.112814 6.678020 24 H 5.181751 5.026992 5.717478 4.424338 6.062997 25 C 4.703402 3.829800 4.164921 3.310776 5.220627 26 H 4.940068 3.356073 3.777288 2.582244 4.648352 27 H 5.728851 4.767166 4.956689 4.177231 6.197961 28 C 4.041284 3.263173 3.291528 3.159735 4.767673 29 H 4.641500 3.027690 2.747158 2.886921 4.565124 30 H 4.495343 4.258327 4.164558 4.247891 5.746625 11 12 13 14 15 11 H 0.000000 12 H 1.769910 0.000000 13 C 2.181553 2.171015 0.000000 14 H 2.479525 2.548551 1.103777 0.000000 15 H 2.553016 3.087922 1.106878 1.770349 0.000000 16 C 3.476623 2.722756 1.535687 2.181283 2.176877 17 H 3.863395 2.701804 2.186621 2.436188 3.081839 18 H 4.325773 3.789849 2.180104 2.605815 2.422808 19 C 5.770200 5.706172 4.572744 5.567066 4.098766 20 H 6.646981 6.527426 5.208970 6.110458 4.712281 21 H 4.933084 5.034214 3.646505 4.598314 3.055491 22 C 6.282853 6.484660 5.551687 6.582048 4.959591 23 H 7.310528 7.385806 6.529789 7.567824 5.991653 24 H 6.507477 6.958944 5.795248 6.748359 5.024743 25 C 5.687849 5.964536 5.491757 6.561392 5.017911 26 H 4.943394 5.507581 4.976075 5.990990 4.410924 27 H 6.583513 6.930451 6.553494 7.613157 6.053573 28 C 5.383527 5.259505 5.290804 6.386771 5.136445 29 H 5.033536 5.002692 5.384208 6.436372 5.308273 30 H 6.412859 6.130730 6.253323 7.350936 6.147321 16 17 18 19 20 16 C 0.000000 17 H 1.108240 0.000000 18 H 1.110890 1.769816 0.000000 19 C 4.058103 5.023043 3.920996 0.000000 20 H 4.533479 5.446535 4.142617 1.098606 0.000000 21 H 3.347371 4.404214 3.186819 1.103852 1.774022 22 C 5.332373 6.327961 5.334221 1.574670 2.224343 23 H 6.148770 7.086508 6.102529 2.187699 2.463258 24 H 5.767217 6.828693 5.660111 2.192108 2.599766 25 C 5.497563 6.433282 5.798872 2.642357 3.578795 26 H 5.280316 6.255083 5.630160 3.041853 4.030307 27 H 6.597606 7.521689 6.896801 3.554210 4.356415 28 C 5.108160 5.856577 5.625956 3.102059 4.096331 29 H 5.423488 6.101440 6.098230 4.051000 5.096272 30 H 5.895303 6.567624 6.371298 3.600426 4.432942 21 22 23 24 25 21 H 0.000000 22 C 2.219598 0.000000 23 H 3.100322 1.105942 0.000000 24 H 2.484813 1.102870 1.770785 0.000000 25 C 3.003196 1.554378 2.180756 2.179004 0.000000 26 H 3.000103 2.171630 3.055903 2.380430 1.105687 27 H 4.017310 2.175578 2.388202 2.591045 1.103356 28 C 3.497349 2.668771 3.081792 3.574618 1.577240 29 H 4.249270 3.580907 4.074515 4.341677 2.215757 30 H 4.238871 3.083295 3.102921 4.077250 2.215434 26 27 28 29 30 26 H 0.000000 27 H 1.774461 0.000000 28 C 2.181584 2.188537 0.000000 29 H 2.409535 2.620584 1.100335 0.000000 30 H 3.079365 2.432963 1.104837 1.774200 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7274319 0.6493257 0.5777316 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9953171189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000080 0.000354 0.000088 Rot= 1.000000 -0.000058 -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) = 0.778997944955E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.71D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.71D-06 Max=4.40D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.08D-07 Max=6.63D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.45D-08 Max=8.94D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.45D-08 Max=1.34D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-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 -0.004568449 0.000788123 -0.001420866 2 6 0.001265747 -0.001977924 0.001807265 3 6 -0.000146177 -0.002788357 0.000504641 4 6 -0.000422770 -0.001626878 -0.000773161 5 1 -0.000583852 0.000385621 0.000010993 6 1 0.000038841 -0.000350509 0.000427225 7 6 -0.001687658 -0.001665481 0.000454535 8 1 -0.000268794 -0.000147793 0.000040027 9 1 -0.000187373 -0.000223773 0.000036267 10 6 -0.001068483 0.001321870 0.000722031 11 1 -0.000242055 0.000151613 0.000094216 12 1 -0.000094515 0.000265633 0.000084842 13 6 0.002036703 0.001395049 0.000015729 14 1 0.000199489 0.000281612 -0.000005822 15 1 0.000194796 -0.000050736 -0.000015907 16 6 0.004049584 0.001548456 -0.000861735 17 1 0.000250748 0.000517742 -0.000191626 18 1 0.000750459 0.000048243 -0.000200996 19 6 -0.003065413 -0.001234617 -0.002128447 20 1 -0.000477835 -0.000037083 -0.000250284 21 1 -0.000137440 -0.000380120 -0.000327565 22 6 0.000392120 0.001221643 0.001425539 23 1 -0.000132806 0.000201492 0.000443553 24 1 0.000363511 0.000178592 0.000146528 25 6 0.001169301 0.000998821 -0.000024749 26 1 0.000089433 0.000104852 -0.000006977 27 1 0.000107136 0.000110868 -0.000048940 28 6 0.001718557 0.000717155 -0.000026184 29 1 0.000329405 -0.000015545 0.000057754 30 1 0.000127792 0.000261430 0.000012111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568449 RMS 0.001091060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 28 Maximum DWI gradient std dev = 0.003386155 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 2.85346 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453874 -0.978951 -0.885557 2 6 0 1.193186 -0.858809 -0.848676 3 6 0 0.551231 0.310309 -0.575116 4 6 0 -0.858179 0.278827 -0.904798 5 1 0 -2.239525 -1.256044 -1.576592 6 1 0 0.765995 -1.603776 -1.521701 7 6 0 1.237997 1.466341 0.093901 8 1 0 1.195242 2.352965 -0.569707 9 1 0 0.688812 1.745380 1.014838 10 6 0 2.705575 1.138373 0.434087 11 1 0 3.086925 1.848892 1.188052 12 1 0 3.334452 1.273525 -0.467278 13 6 0 2.844564 -0.304954 0.940291 14 1 0 3.876349 -0.500282 1.280223 15 1 0 2.191088 -0.456660 1.820694 16 6 0 2.453502 -1.285387 -0.175138 17 1 0 3.276131 -1.385359 -0.911056 18 1 0 2.302881 -2.300596 0.249705 19 6 0 -1.556940 -1.515866 0.502646 20 1 0 -1.851479 -2.571818 0.574015 21 1 0 -0.645279 -1.387331 1.111643 22 6 0 -2.704372 -0.564224 1.010467 23 1 0 -3.654533 -0.897235 0.552946 24 1 0 -2.815663 -0.697388 2.099623 25 6 0 -2.499219 0.946250 0.704650 26 1 0 -1.815593 1.363898 1.466702 27 1 0 -3.465924 1.464901 0.822580 28 6 0 -1.912737 1.317167 -0.712055 29 1 0 -1.531882 2.349463 -0.711416 30 1 0 -2.706730 1.263818 -1.478401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.650041 0.000000 3 C 2.403957 1.361534 0.000000 4 C 1.391843 2.346372 1.447797 0.000000 5 H 1.082385 3.531452 3.353316 2.171463 0.000000 6 H 2.392259 1.091068 2.146128 2.561778 3.026067 7 C 3.766292 2.509339 1.501880 2.607977 4.721767 8 H 4.268401 3.223868 2.141781 2.937835 5.082951 9 H 3.952794 3.241740 2.146232 2.868616 4.929423 10 C 4.850313 2.814523 2.519004 3.902790 5.850647 11 H 5.737195 3.881515 3.450471 4.733811 6.756845 12 H 5.308170 3.045872 2.947157 4.331166 6.220813 13 C 4.718533 2.496840 2.816803 4.177973 5.752149 14 H 5.773300 3.443852 3.893038 5.272293 6.792383 15 H 4.569719 2.878033 3.002878 4.155391 5.640115 16 C 3.983238 1.491315 2.514927 3.734487 4.897901 17 H 4.747501 2.149374 3.226952 4.456688 5.557168 18 H 4.141107 2.125233 3.250451 4.240118 5.005986 19 C 1.491981 3.133845 2.990129 2.385390 2.203783 20 H 2.196740 3.772060 3.924305 3.361504 2.550872 21 H 2.193036 2.739003 2.675588 2.624393 3.128172 22 C 2.308821 4.328297 3.725297 2.790592 2.718009 23 H 2.630374 5.046424 4.518754 3.365670 2.581845 24 H 3.293182 4.978895 4.416521 3.716354 3.762790 25 C 2.707010 4.393736 3.368601 2.393489 3.181446 26 H 3.339596 4.399335 3.298626 2.778135 4.038001 27 H 3.597011 5.468091 4.407286 3.345286 3.829310 28 C 2.347939 3.794772 2.665269 1.492446 2.734160 29 H 3.333880 4.211632 2.918234 2.186048 3.774781 30 H 2.636499 4.484578 3.512750 2.171720 2.564688 6 7 8 9 10 6 H 0.000000 7 C 3.501225 0.000000 8 H 4.092231 1.108290 0.000000 9 H 4.202003 1.107967 1.770992 0.000000 10 C 3.886703 1.541776 2.182646 2.184733 0.000000 11 H 4.964917 2.182211 2.631021 2.406587 1.103961 12 H 3.998455 2.178812 2.398312 3.068994 1.107345 13 C 3.474016 2.536714 3.473455 2.976019 1.535823 14 H 4.329293 3.497980 4.330311 3.908172 2.184455 15 H 3.810298 2.754656 3.820958 2.784819 2.175202 16 C 2.182266 3.020238 3.869949 3.703473 2.511833 17 H 2.592562 3.646384 4.292049 4.494976 2.916190 18 H 2.446519 3.917661 4.853240 4.422733 3.467372 19 C 3.082489 4.107591 4.867474 3.992676 5.021823 20 H 3.490029 5.107064 5.902889 5.028479 5.878081 21 H 2.995504 3.567348 4.494916 3.406324 4.250468 22 C 4.419954 4.528307 5.119955 4.104630 5.700752 23 H 4.934007 5.452895 5.945121 5.105037 6.678981 24 H 5.173374 5.013662 5.702397 4.407405 6.052115 25 C 4.703286 3.822342 4.153538 3.301268 5.215362 26 H 4.939862 3.349551 3.767007 2.573278 4.643072 27 H 5.729011 4.760026 4.945057 4.168629 6.192329 28 C 4.045126 3.255602 3.279127 3.151759 4.761766 29 H 4.643803 3.016732 2.730806 2.876865 4.553565 30 H 4.503864 4.251355 4.151789 4.240029 5.741637 11 12 13 14 15 11 H 0.000000 12 H 1.769869 0.000000 13 C 2.181555 2.170908 0.000000 14 H 2.479980 2.548294 1.103760 0.000000 15 H 2.553102 3.087983 1.106867 1.770344 0.000000 16 C 3.476092 2.722031 1.535695 2.181503 2.176923 17 H 3.860367 2.696294 2.186552 2.438303 3.082573 18 H 4.325908 3.788476 2.180118 2.603632 2.424996 19 C 5.775539 5.713770 4.585964 5.581815 4.111797 20 H 6.656392 6.539483 5.227394 6.131721 4.729741 21 H 4.940478 5.040973 3.657855 4.610899 3.068204 22 C 6.276447 6.482936 5.555433 6.586558 4.963222 23 H 7.306971 7.389111 6.537514 7.576323 5.997714 24 H 6.492692 6.949633 5.791047 6.744871 5.020289 25 C 5.679212 5.959215 5.493365 6.562896 5.021224 26 H 4.934324 5.501946 4.977875 5.992340 4.415114 27 H 6.574256 6.924267 6.555036 7.614482 6.057261 28 C 5.374919 5.253077 5.290882 6.386376 5.138352 29 H 5.019156 4.989835 5.378415 6.429357 5.305319 30 H 6.404586 6.125222 6.255236 7.352481 6.150828 16 17 18 19 20 16 C 0.000000 17 H 1.108282 0.000000 18 H 1.110778 1.769814 0.000000 19 C 4.073838 5.037277 3.946897 0.000000 20 H 4.555107 5.468593 4.175816 1.098582 0.000000 21 H 3.356879 4.412343 3.204471 1.103868 1.773971 22 C 5.341292 6.335056 5.354095 1.574836 2.224489 23 H 6.163510 7.100399 6.127981 2.187494 2.460828 24 H 5.769261 6.829894 5.673796 2.191946 2.602041 25 C 5.503060 6.434406 5.814563 2.643995 3.579585 26 H 5.285785 6.256021 5.645478 3.047842 4.035844 27 H 6.602963 7.522285 6.912760 3.554089 4.354688 28 C 5.111322 5.853854 5.637786 3.102929 4.096576 29 H 5.420610 6.091448 6.103459 4.051586 5.096419 30 H 5.901265 6.567697 6.386517 3.601834 4.433505 21 22 23 24 25 21 H 0.000000 22 C 2.219822 0.000000 23 H 3.099669 1.105905 0.000000 24 H 2.482477 1.102895 1.770833 0.000000 25 C 3.008045 1.554716 2.180871 2.178906 0.000000 26 H 3.010807 2.171573 3.054402 2.376894 1.105667 27 H 4.021793 2.175456 2.384944 2.594064 1.103369 28 C 3.499519 2.670843 3.088309 3.574806 1.577527 29 H 4.251263 3.581786 4.079866 4.339739 2.215850 30 H 4.241049 3.088075 3.113655 4.081721 2.215766 26 27 28 29 30 26 H 0.000000 27 H 1.774454 0.000000 28 C 2.181422 2.188451 0.000000 29 H 2.407495 2.622234 1.100312 0.000000 30 H 3.078599 2.431321 1.104788 1.774024 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7274960 0.6484678 0.5770709 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9181492193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000083 0.000358 0.000075 Rot= 1.000000 -0.000061 -0.000039 -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) = 0.772867486545E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=8.82D-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=2.69D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.67D-06 Max=4.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.94D-07 Max=6.30D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.16D-08 Max=8.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.43D-08 Max=1.23D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.56D-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 -0.004240488 0.000674947 -0.001393138 2 6 0.001151061 -0.001987793 0.001803813 3 6 -0.000169230 -0.002725040 0.000536818 4 6 -0.000384674 -0.001591539 -0.000687046 5 1 -0.000530656 0.000356721 -0.000006386 6 1 0.000040072 -0.000340688 0.000411339 7 6 -0.001685997 -0.001618711 0.000446518 8 1 -0.000267678 -0.000144959 0.000038546 9 1 -0.000185618 -0.000217790 0.000035894 10 6 -0.001098493 0.001325313 0.000696904 11 1 -0.000243569 0.000147468 0.000094726 12 1 -0.000097775 0.000268043 0.000083834 13 6 0.001982544 0.001394830 -0.000054536 14 1 0.000196232 0.000279096 -0.000019339 15 1 0.000197530 -0.000048448 -0.000017090 16 6 0.003874582 0.001530103 -0.000868400 17 1 0.000227961 0.000509766 -0.000192600 18 1 0.000734201 0.000054644 -0.000199435 19 6 -0.003095348 -0.001227633 -0.002092025 20 1 -0.000489038 -0.000031766 -0.000250554 21 1 -0.000151172 -0.000386817 -0.000312963 22 6 0.000382220 0.001239963 0.001338775 23 1 -0.000126755 0.000209594 0.000426022 24 1 0.000352294 0.000172896 0.000134677 25 6 0.001218302 0.001014845 0.000009462 26 1 0.000096038 0.000101205 -0.000003485 27 1 0.000113614 0.000116008 -0.000042937 28 6 0.001741813 0.000690676 0.000011427 29 1 0.000326881 -0.000017092 0.000055677 30 1 0.000131145 0.000252155 0.000015502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004240488 RMS 0.001060578 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 = 0.000000034 at pt 27 Maximum DWI gradient std dev = 0.003466633 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 3.03183 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463489 -0.977498 -0.888787 2 6 0 1.195742 -0.863418 -0.844441 3 6 0 0.550834 0.303959 -0.573814 4 6 0 -0.859020 0.275142 -0.906322 5 1 0 -2.254179 -1.246597 -1.577378 6 1 0 0.766858 -1.613485 -1.510673 7 6 0 1.234031 1.462588 0.094946 8 1 0 1.187759 2.349014 -0.568692 9 1 0 0.683610 1.739396 1.015877 10 6 0 2.702965 1.141490 0.435694 11 1 0 3.080150 1.853067 1.190785 12 1 0 3.331773 1.281069 -0.465052 13 6 0 2.849164 -0.301676 0.940087 14 1 0 3.881929 -0.492547 1.279529 15 1 0 2.196559 -0.458013 1.820314 16 6 0 2.462413 -1.281769 -0.177158 17 1 0 3.282849 -1.371271 -0.916936 18 1 0 2.323089 -2.299783 0.244511 19 6 0 -1.564233 -1.518744 0.497760 20 1 0 -1.865361 -2.572967 0.566989 21 1 0 -0.649225 -1.398186 1.103380 22 6 0 -2.703473 -0.561265 1.013503 23 1 0 -3.658565 -0.891438 0.564360 24 1 0 -2.806047 -0.692639 2.103760 25 6 0 -2.496295 0.948651 0.704711 26 1 0 -1.812802 1.366673 1.466650 27 1 0 -3.462668 1.468221 0.821463 28 6 0 -1.908625 1.318757 -0.711988 29 1 0 -1.522703 2.349146 -0.709883 30 1 0 -2.703176 1.270740 -1.478041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662046 0.000000 3 C 2.408077 1.360851 0.000000 4 C 1.390971 2.349935 1.448819 0.000000 5 H 1.082480 3.547671 3.358491 2.170824 0.000000 6 H 2.401180 1.091057 2.144986 2.564300 3.043964 7 C 3.768072 2.508829 1.502139 2.606420 4.722707 8 H 4.265825 3.224256 2.141950 2.933299 5.078662 9 H 3.952125 3.240016 2.145979 2.866808 4.926634 10 C 4.858364 2.816049 2.520364 3.903755 5.859070 11 H 5.742942 3.882324 3.451230 4.733367 6.762079 12 H 5.317445 3.050475 2.949610 4.332361 6.231310 13 C 4.732915 2.496778 2.817980 4.182412 5.768415 14 H 5.788805 3.444474 3.894291 5.276730 6.810457 15 H 4.583126 2.875224 3.003475 4.160363 5.654665 16 C 4.001462 1.491556 2.515155 3.739995 4.920172 17 H 4.762727 2.149229 3.223048 4.457114 5.577670 18 H 4.167850 2.126000 3.254231 4.252114 5.037843 19 C 1.491848 3.138219 2.990657 2.384701 2.203698 20 H 2.196885 3.779555 3.926338 3.360817 2.551224 21 H 2.192883 2.735670 2.674027 2.623537 3.128150 22 C 2.308575 4.329795 3.722728 2.790576 2.717390 23 H 2.633895 5.054680 4.521443 3.370647 2.585629 24 H 3.292255 4.973466 4.408090 3.713234 3.763270 25 C 2.704806 4.394839 3.366786 2.393682 3.175794 26 H 3.341443 4.400658 3.298429 2.780672 4.036100 27 H 3.592105 5.469238 4.405735 3.344796 3.819047 28 C 2.345675 3.796910 2.664178 1.492839 2.729349 29 H 3.331978 4.210537 2.915623 2.186448 3.770540 30 H 2.634126 4.489726 3.512957 2.172324 2.558994 6 7 8 9 10 6 H 0.000000 7 C 3.501213 0.000000 8 H 4.094617 1.108291 0.000000 9 H 4.199070 1.108016 1.771062 0.000000 10 C 3.889312 1.541746 2.182374 2.184467 0.000000 11 H 4.966506 2.182085 2.631135 2.405602 1.103980 12 H 4.006315 2.178777 2.397508 3.068547 1.107351 13 C 3.473192 2.536838 3.473160 2.976801 1.535746 14 H 4.329596 3.498165 4.330005 3.909006 2.184512 15 H 3.804555 2.755370 3.821575 2.786528 2.175323 16 C 2.182477 3.019016 3.867897 3.703364 2.511103 17 H 2.596421 3.640374 4.283830 4.490886 2.912017 18 H 2.444081 3.919675 4.854029 4.426947 3.467451 19 C 3.078436 4.108636 4.865218 3.992082 5.028885 20 H 3.487959 5.110260 5.902306 5.029436 5.889315 21 H 2.980758 3.570382 4.495759 3.410062 4.258279 22 C 4.418351 4.521468 5.110260 4.094554 5.697615 23 H 4.940797 5.449705 5.938955 5.097022 6.679701 24 H 5.165049 5.000256 5.687191 4.390442 6.041166 25 C 4.703258 3.814614 4.141839 3.291489 5.209786 26 H 4.939680 3.342748 3.756459 2.564019 4.637428 27 H 5.729281 4.752562 4.933032 4.159682 6.186324 28 C 4.048969 3.247787 3.266429 3.143587 4.755562 29 H 4.646052 3.005548 2.714137 2.866681 4.541702 30 H 4.512311 4.244136 4.138716 4.231971 5.736327 11 12 13 14 15 11 H 0.000000 12 H 1.769828 0.000000 13 C 2.181541 2.170809 0.000000 14 H 2.480450 2.547930 1.103746 0.000000 15 H 2.553063 3.088044 1.106858 1.770342 0.000000 16 C 3.475639 2.721545 1.535706 2.181704 2.176958 17 H 3.857452 2.691004 2.186470 2.440392 3.083278 18 H 4.326054 3.787272 2.180140 2.601412 2.427196 19 C 5.780977 5.721612 4.599455 5.596868 4.125271 20 H 6.666107 6.552015 5.246399 6.153633 4.747951 21 H 4.948386 5.048439 3.669840 4.624128 3.081624 22 C 6.269827 6.481089 5.559186 6.591131 4.967083 23 H 7.303081 7.392178 6.545190 7.584828 6.003978 24 H 6.477766 6.940256 5.786915 6.741543 5.016119 25 C 5.670184 5.953590 5.494784 6.564237 5.024555 26 H 4.924801 5.495950 4.979416 5.993469 4.419223 27 H 6.564524 6.917701 6.556358 7.615611 6.060935 28 C 5.365996 5.246349 5.290719 6.385725 5.140234 29 H 5.004487 4.976613 5.372381 6.422074 5.302353 30 H 6.395983 6.119385 6.256861 7.353705 6.154278 16 17 18 19 20 16 C 0.000000 17 H 1.108331 0.000000 18 H 1.110662 1.769812 0.000000 19 C 4.089689 5.051467 3.973088 0.000000 20 H 4.577180 5.490917 4.209719 1.098570 0.000000 21 H 3.366842 4.420815 3.222605 1.103880 1.773926 22 C 5.350063 6.341826 5.374022 1.575000 2.224579 23 H 6.178072 7.113909 6.153529 2.187275 2.458278 24 H 5.771164 6.830797 5.687508 2.191754 2.604264 25 C 5.508290 6.435083 5.830143 2.645677 3.580341 26 H 5.290918 6.256475 5.660576 3.053877 4.041400 27 H 6.608046 7.522416 6.928615 3.553983 4.352855 28 C 5.114172 5.850612 5.649436 3.103789 4.096726 29 H 5.417425 6.080930 6.108480 4.052247 5.096569 30 H 5.906852 6.567157 6.401497 3.603082 4.433753 21 22 23 24 25 21 H 0.000000 22 C 2.220011 0.000000 23 H 3.098945 1.105868 0.000000 24 H 2.480007 1.102923 1.770893 0.000000 25 C 3.013014 1.555031 2.180939 2.178787 0.000000 26 H 3.021642 2.171539 3.052872 2.373438 1.105647 27 H 4.026317 2.175332 2.381694 2.597066 1.103386 28 C 3.501918 2.672749 3.094561 3.574844 1.577774 29 H 4.253632 3.582565 4.084970 4.337743 2.215930 30 H 4.243303 3.092578 3.123969 4.085919 2.216066 26 27 28 29 30 26 H 0.000000 27 H 1.774439 0.000000 28 C 2.181271 2.188346 0.000000 29 H 2.405558 2.623836 1.100292 0.000000 30 H 3.077852 2.429722 1.104742 1.773850 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275296 0.6476650 0.5764332 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8445161976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000086 0.000361 0.000063 Rot= 1.000000 -0.000063 -0.000039 -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) = 0.766903500094E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.82D-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=2.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.64D-06 Max=4.15D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.81D-07 Max=6.00D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.92D-08 Max=7.91D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.41D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-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 -0.003950032 0.000576463 -0.001360859 2 6 0.001053619 -0.001979620 0.001792074 3 6 -0.000187129 -0.002657256 0.000567844 4 6 -0.000350562 -0.001559284 -0.000608038 5 1 -0.000484268 0.000331180 -0.000020456 6 1 0.000040894 -0.000330280 0.000396588 7 6 -0.001675581 -0.001569086 0.000441374 8 1 -0.000265361 -0.000141914 0.000037226 9 1 -0.000182847 -0.000211233 0.000035787 10 6 -0.001118464 0.001322096 0.000670662 11 1 -0.000243343 0.000142947 0.000094542 12 1 -0.000100558 0.000268882 0.000082320 13 6 0.001929423 0.001389860 -0.000118259 14 1 0.000192736 0.000275843 -0.000031570 15 1 0.000199667 -0.000045962 -0.000018116 16 6 0.003702400 0.001508125 -0.000870419 17 1 0.000206530 0.000498997 -0.000192058 18 1 0.000715006 0.000060859 -0.000196933 19 6 -0.003108620 -0.001215201 -0.002047179 20 1 -0.000496012 -0.000026473 -0.000248760 21 1 -0.000162947 -0.000390053 -0.000298959 22 6 0.000368085 0.001247023 0.001249646 23 1 -0.000120636 0.000215960 0.000406940 24 1 0.000339180 0.000166201 0.000122871 25 6 0.001263890 0.001021141 0.000039399 26 1 0.000103017 0.000096303 -0.000000700 27 1 0.000120040 0.000120515 -0.000036590 28 6 0.001755333 0.000660424 0.000040434 29 1 0.000323136 -0.000018754 0.000052855 30 1 0.000133405 0.000242295 0.000018333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950032 RMS 0.001030812 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 = 0.000000029 at pt 27 Maximum DWI gradient std dev = 0.003555859 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 3.21020 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472718 -0.976227 -0.892029 2 6 0 1.198150 -0.868125 -0.840125 3 6 0 0.550384 0.297599 -0.572403 4 6 0 -0.859805 0.271428 -0.907707 5 1 0 -2.267958 -1.237551 -1.578507 6 1 0 0.767777 -1.623150 -1.499730 7 6 0 1.229986 1.458851 0.096011 8 1 0 1.180143 2.345043 -0.567685 9 1 0 0.678350 1.733433 1.016945 10 6 0 2.700244 1.144682 0.437283 11 1 0 3.073212 1.857231 1.193584 12 1 0 3.328951 1.288834 -0.462819 13 6 0 2.853769 -0.298322 0.939731 14 1 0 3.887570 -0.484697 1.278483 15 1 0 2.202237 -0.459335 1.819900 16 6 0 2.471167 -1.278104 -0.179235 17 1 0 3.289177 -1.357116 -0.922964 18 1 0 2.343297 -2.298796 0.239262 19 6 0 -1.571751 -1.521667 0.492849 20 1 0 -1.879795 -2.574032 0.559839 21 1 0 -0.653578 -1.409401 1.095282 22 6 0 -2.702587 -0.558217 1.016411 23 1 0 -3.662537 -0.885312 0.575541 24 1 0 -2.796550 -0.687953 2.107669 25 6 0 -2.493183 0.951125 0.704843 26 1 0 -1.809728 1.369370 1.466667 27 1 0 -3.459137 1.471756 0.820502 28 6 0 -1.904375 1.320315 -0.711858 29 1 0 -1.513386 2.348770 -0.708396 30 1 0 -2.699468 1.277570 -1.477595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.673559 0.000000 3 C 2.411998 1.360217 0.000000 4 C 1.390162 2.353365 1.449740 0.000000 5 H 1.082565 3.563087 3.363329 2.170227 0.000000 6 H 2.409902 1.091038 2.143939 2.566893 3.061140 7 C 3.769674 2.508422 1.502379 2.604736 4.723368 8 H 4.263064 3.224748 2.142113 2.928632 5.074066 9 H 3.951397 3.238365 2.145699 2.864902 4.923804 10 C 4.866101 2.817702 2.521689 3.904551 5.866981 11 H 5.748369 3.883219 3.451930 4.732739 6.766850 12 H 5.326420 3.055347 2.952117 4.333442 6.241215 13 C 4.746935 2.496725 2.819087 4.186678 5.784095 14 H 5.803914 3.445068 3.895456 5.280977 6.827862 15 H 4.596416 2.872461 3.004111 4.165328 5.668989 16 C 4.019134 1.491787 2.515319 3.745276 4.941549 17 H 4.777204 2.149038 3.219000 4.457178 5.596943 18 H 4.194160 2.126795 3.258006 4.263971 5.068944 19 C 1.491710 3.142657 2.991312 2.384032 2.203619 20 H 2.196956 3.787317 3.928614 3.360165 2.551347 21 H 2.192723 2.732705 2.672928 2.622914 3.128082 22 C 2.308561 4.331111 3.720023 2.790409 2.717350 23 H 2.637676 5.062676 4.523910 3.375408 2.590144 24 H 3.291477 4.967855 4.399552 3.709970 3.764221 25 C 2.702968 4.395741 3.364781 2.393789 3.170917 26 H 3.343479 4.401705 3.297973 2.783070 4.034736 27 H 3.587652 5.470197 4.403985 3.344252 3.809790 28 C 2.343693 3.798866 2.662937 1.493201 2.725060 29 H 3.330313 4.209299 2.912892 2.186834 3.766719 30 H 2.631997 4.494642 3.513012 2.172892 2.553864 6 7 8 9 10 6 H 0.000000 7 C 3.501251 0.000000 8 H 4.096989 1.108293 0.000000 9 H 4.196225 1.108069 1.771134 0.000000 10 C 3.891959 1.541696 2.182094 2.184191 0.000000 11 H 4.968101 2.181938 2.631300 2.404556 1.104003 12 H 4.014281 2.178727 2.396654 3.068070 1.107356 13 C 3.472392 2.536964 3.472853 2.977656 1.535670 14 H 4.329856 3.498338 4.329656 3.909935 2.184544 15 H 3.798959 2.756175 3.822274 2.788405 2.175433 16 C 2.182728 3.017815 3.865854 3.703295 2.510470 17 H 2.600171 3.634315 4.275539 4.486776 2.907939 18 H 2.441896 3.921720 4.854826 4.431219 3.467587 19 C 3.074746 4.109829 4.863034 3.991655 5.036114 20 H 3.486494 5.113709 5.901850 5.030637 5.900899 21 H 2.966484 3.573965 4.497093 3.414320 4.266664 22 C 4.416840 4.514513 5.100380 4.084409 5.694369 23 H 4.947610 5.446268 5.932429 5.088808 6.680193 24 H 5.156777 4.986835 5.671920 4.373525 6.030214 25 C 4.703285 3.806632 4.129849 3.281468 5.203915 26 H 4.939455 3.335651 3.745645 2.554472 4.631411 27 H 5.729636 4.744779 4.920631 4.150405 6.179952 28 C 4.052792 3.239763 3.253476 3.135267 4.749094 29 H 4.648232 2.994181 2.697204 2.856422 4.529579 30 H 4.520670 4.236710 4.125387 4.223766 5.730734 11 12 13 14 15 11 H 0.000000 12 H 1.769788 0.000000 13 C 2.181515 2.170716 0.000000 14 H 2.480930 2.547469 1.103736 0.000000 15 H 2.552909 3.088104 1.106850 1.770345 0.000000 16 C 3.475257 2.721283 1.535722 2.181887 2.176981 17 H 3.854666 2.685958 2.186380 2.442449 3.083951 18 H 4.326207 3.786228 2.180168 2.599176 2.429389 19 C 5.786507 5.729668 4.613188 5.612194 4.139155 20 H 6.676077 6.564953 5.265910 6.176105 4.766832 21 H 4.956764 5.056549 3.682414 4.637959 3.095704 22 C 6.263037 6.479134 5.562959 6.595776 4.971185 23 H 7.298893 7.394999 6.552819 7.593335 6.010447 24 H 6.462787 6.930863 5.782905 6.738421 5.012280 25 C 5.660799 5.947665 5.496015 6.565413 5.027894 26 H 4.914844 5.489575 4.980669 5.994346 4.423212 27 H 6.554339 6.910753 6.557452 7.616532 6.064575 28 C 5.356805 5.239343 5.290337 6.384837 5.142103 29 H 4.989591 4.963064 5.366140 6.414557 5.299395 30 H 6.387100 6.113243 6.258222 7.354633 6.157681 16 17 18 19 20 16 C 0.000000 17 H 1.108385 0.000000 18 H 1.110542 1.769808 0.000000 19 C 4.105631 5.065592 3.999480 0.000000 20 H 4.599623 5.513426 4.244176 1.098568 0.000000 21 H 3.377227 4.429601 3.241149 1.103889 1.773886 22 C 5.358688 6.348279 5.393933 1.575164 2.224624 23 H 6.192439 7.127022 6.179083 2.187046 2.455645 24 H 5.772958 6.831441 5.701208 2.191541 2.606436 25 C 5.513240 6.435325 5.845535 2.647391 3.581062 26 H 5.295675 6.256428 5.675348 3.059910 4.046932 27 H 6.612844 7.522096 6.944288 3.553894 4.350939 28 C 5.116721 5.846895 5.660857 3.104644 4.096798 29 H 5.413953 6.069946 6.113258 4.052984 5.096730 30 H 5.912079 6.566053 6.416188 3.604181 4.433717 21 22 23 24 25 21 H 0.000000 22 C 2.220174 0.000000 23 H 3.098167 1.105831 0.000000 24 H 2.477447 1.102953 1.770960 0.000000 25 C 3.018058 1.555326 2.180966 2.178654 0.000000 26 H 3.032520 2.171524 3.051327 2.370080 1.105628 27 H 4.030848 2.175210 2.378476 2.600032 1.103405 28 C 3.504511 2.674498 3.100535 3.574751 1.577985 29 H 4.256333 3.583257 4.089821 4.335714 2.216000 30 H 4.245607 3.096803 3.133837 4.089844 2.216338 26 27 28 29 30 26 H 0.000000 27 H 1.774418 0.000000 28 C 2.181131 2.188229 0.000000 29 H 2.403735 2.625382 1.100275 0.000000 30 H 3.077132 2.428180 1.104696 1.773676 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275441 0.6469126 0.5758162 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7743241024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000087 0.000364 0.000051 Rot= 1.000000 -0.000065 -0.000038 -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) = 0.761104983272E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.65D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.60D-06 Max=4.04D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.70D-07 Max=5.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.71D-08 Max=7.60D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.11D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-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 -0.003691416 0.000491323 -0.001324912 2 6 0.000970674 -0.001957115 0.001773287 3 6 -0.000200829 -0.002585883 0.000596434 4 6 -0.000320051 -0.001528679 -0.000536346 5 1 -0.000443584 0.000308546 -0.000031719 6 1 0.000041532 -0.000319402 0.000382565 7 6 -0.001657511 -0.001518121 0.000438562 8 1 -0.000262034 -0.000138692 0.000036142 9 1 -0.000179220 -0.000204412 0.000035933 10 6 -0.001129286 0.001312921 0.000643531 11 1 -0.000241604 0.000138174 0.000093708 12 1 -0.000102879 0.000268303 0.000080369 13 6 0.001877919 0.001380933 -0.000175279 14 1 0.000189084 0.000271970 -0.000042587 15 1 0.000201329 -0.000043295 -0.000018942 16 6 0.003533897 0.001483206 -0.000867853 17 1 0.000186484 0.000486092 -0.000190269 18 1 0.000693609 0.000066772 -0.000193633 19 6 -0.003107926 -0.001197523 -0.001995952 20 1 -0.000499337 -0.000021238 -0.000245347 21 1 -0.000172998 -0.000390307 -0.000285528 22 6 0.000349979 0.001244402 0.001160352 23 1 -0.000114603 0.000220722 0.000386930 24 1 0.000324674 0.000158785 0.000111353 25 6 0.001305200 0.001018789 0.000065511 26 1 0.000110168 0.000090374 0.000001449 27 1 0.000126291 0.000124412 -0.000030010 28 6 0.001759538 0.000627382 0.000062102 29 1 0.000318245 -0.000020456 0.000049486 30 1 0.000134655 0.000232018 0.000020665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691416 RMS 0.001001511 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 = 0.000000025 at pt 27 Maximum DWI gradient std dev = 0.003648081 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 3.38857 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481611 -0.975117 -0.895276 2 6 0 1.200437 -0.872902 -0.835738 3 6 0 0.549888 0.291235 -0.570883 4 6 0 -0.860540 0.267679 -0.908963 5 1 0 -2.280972 -1.228856 -1.579931 6 1 0 0.768751 -1.632758 -1.488863 7 6 0 1.225875 1.455131 0.097104 8 1 0 1.172414 2.341056 -0.566677 9 1 0 0.673054 1.727499 1.018052 10 6 0 2.697426 1.147938 0.438850 11 1 0 3.066141 1.861377 1.196433 12 1 0 3.325990 1.296793 -0.460592 13 6 0 2.858383 -0.294896 0.939230 14 1 0 3.893272 -0.476740 1.277096 15 1 0 2.208123 -0.460617 1.819457 16 6 0 2.479763 -1.274395 -0.181360 17 1 0 3.295125 -1.342946 -0.929111 18 1 0 2.363448 -2.297626 0.233974 19 6 0 -1.579474 -1.524623 0.487925 20 1 0 -1.894715 -2.575006 0.552601 21 1 0 -0.658316 -1.420916 1.087340 22 6 0 -2.701726 -0.555096 1.019183 23 1 0 -3.666449 -0.878883 0.586457 24 1 0 -2.787215 -0.683354 2.111343 25 6 0 -2.489882 0.953657 0.705039 26 1 0 -1.806352 1.371958 1.466738 27 1 0 -3.455322 1.475502 0.819710 28 6 0 -1.900001 1.321834 -0.711678 29 1 0 -1.503955 2.348331 -0.706971 30 1 0 -2.695627 1.284293 -1.477072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684655 0.000000 3 C 2.415754 1.359624 0.000000 4 C 1.389409 2.356673 1.450572 0.000000 5 H 1.082642 3.577811 3.367881 2.169664 0.000000 6 H 2.418463 1.091012 2.142974 2.569539 3.077700 7 C 3.771128 2.508102 1.502604 2.602949 4.723792 8 H 4.260144 3.225322 2.142270 2.923859 5.069204 9 H 3.950638 3.236781 2.145399 2.862930 4.920957 10 C 4.873562 2.819458 2.522978 3.905199 5.874443 11 H 5.753521 3.884180 3.452576 4.731955 6.771216 12 H 5.335124 3.060439 2.954666 4.334414 6.250587 13 C 4.760637 2.496675 2.820132 4.190787 5.799261 14 H 5.818673 3.445632 3.896541 5.285049 6.844675 15 H 4.609623 2.869751 3.004788 4.170297 5.683133 16 C 4.036301 1.492007 2.515422 3.750336 4.962124 17 H 4.790997 2.148809 3.214841 4.456913 5.615109 18 H 4.220037 2.127609 3.261748 4.275651 5.099329 19 C 1.491569 3.147178 2.992090 2.383381 2.203544 20 H 2.196963 3.795340 3.931112 3.359545 2.551276 21 H 2.192559 2.730111 2.672250 2.622493 3.127976 22 C 2.308733 4.332275 3.717201 2.790102 2.717790 23 H 2.641649 5.070429 4.526158 3.379942 2.595239 24 H 3.290818 4.962114 4.390947 3.706587 3.765549 25 C 2.701441 4.396448 3.362585 2.393809 3.166716 26 H 3.345643 4.402450 3.297230 2.785309 4.033818 27 H 3.583608 5.470977 4.402038 3.343657 3.801438 28 C 2.341953 3.800654 2.661562 1.493534 2.721217 29 H 3.328854 4.207928 2.910058 2.187213 3.763254 30 H 2.630068 4.499345 3.512934 2.173429 2.549203 6 7 8 9 10 6 H 0.000000 7 C 3.501330 0.000000 8 H 4.099338 1.108299 0.000000 9 H 4.193460 1.108125 1.771208 0.000000 10 C 3.894629 1.541629 2.181806 2.183907 0.000000 11 H 4.969688 2.181775 2.631512 2.403458 1.104029 12 H 4.022323 2.178664 2.395752 3.067566 1.107359 13 C 3.471610 2.537096 3.472534 2.978583 1.535597 14 H 4.330074 3.498502 4.329266 3.910956 2.184555 15 H 3.793506 2.757064 3.823048 2.790436 2.175533 16 C 2.183014 3.016636 3.863822 3.703263 2.509927 17 H 2.603821 3.628242 4.267216 4.482670 2.903973 18 H 2.439933 3.923772 4.855613 4.435520 3.467770 19 C 3.071407 4.111163 4.860920 3.991392 5.043497 20 H 3.485607 5.117379 5.901502 5.032060 5.912784 21 H 2.952662 3.578043 4.498863 3.419044 4.275576 22 C 4.415411 4.507471 5.090345 4.074234 5.691042 23 H 4.954420 5.442602 5.925564 5.080431 6.680471 24 H 5.148567 4.973447 5.656634 4.356714 6.019315 25 C 4.703343 3.798409 4.117590 3.271234 5.197765 26 H 4.939134 3.328246 3.734565 2.544638 4.625015 27 H 5.730059 4.736685 4.907870 4.140812 6.173221 28 C 4.056583 3.231563 3.240304 3.126842 4.742393 29 H 4.650335 2.982670 2.680053 2.846139 4.517240 30 H 4.528933 4.229112 4.111849 4.215458 5.724890 11 12 13 14 15 11 H 0.000000 12 H 1.769748 0.000000 13 C 2.181475 2.170630 0.000000 14 H 2.481420 2.546917 1.103728 0.000000 15 H 2.552648 3.088161 1.106843 1.770352 0.000000 16 C 3.474942 2.721227 1.535739 2.182053 2.176992 17 H 3.852020 2.681172 2.186287 2.444472 3.084592 18 H 4.326363 3.785334 2.180200 2.596939 2.431561 19 C 5.792126 5.737913 4.627146 5.627771 4.153429 20 H 6.686263 6.578233 5.285861 6.199066 4.786318 21 H 4.965575 5.065246 3.695541 4.652358 3.110408 22 C 6.256121 6.477081 5.566768 6.600505 4.975538 23 H 7.294441 7.397572 6.560405 7.601847 6.017127 24 H 6.447829 6.921495 5.779059 6.735545 5.008813 25 C 5.651090 5.941447 5.497060 6.566425 5.031237 26 H 4.904466 5.482808 4.981608 5.994945 4.427047 27 H 6.543722 6.903426 6.558312 7.617236 6.068167 28 C 5.347389 5.232079 5.289757 6.383738 5.143973 29 H 4.974521 4.949223 5.359722 6.406841 5.296466 30 H 6.377980 6.106820 6.259343 7.355289 6.161053 16 17 18 19 20 16 C 0.000000 17 H 1.108443 0.000000 18 H 1.110420 1.769803 0.000000 19 C 4.121646 5.079638 4.025998 0.000000 20 H 4.622375 5.536053 4.279067 1.098574 0.000000 21 H 3.388009 4.438676 3.260047 1.103895 1.773853 22 C 5.367171 6.354430 5.413774 1.575330 2.224635 23 H 6.206601 7.139735 6.204573 2.186813 2.452961 24 H 5.774675 6.831858 5.714868 2.191314 2.608559 25 C 5.517906 6.435148 5.860678 2.649123 3.581749 26 H 5.300018 6.255866 5.689709 3.065897 4.052404 27 H 6.617349 7.521340 6.959717 3.553820 4.348960 28 C 5.118982 5.842745 5.672014 3.105495 4.096803 29 H 5.410215 6.058551 6.117769 4.053795 5.096907 30 H 5.916960 6.564431 6.430556 3.605138 4.433421 21 22 23 24 25 21 H 0.000000 22 C 2.220318 0.000000 23 H 3.097345 1.105794 0.000000 24 H 2.474832 1.102983 1.771034 0.000000 25 C 3.023141 1.555603 2.180957 2.178509 0.000000 26 H 3.043365 2.171528 3.049776 2.366836 1.105610 27 H 4.035357 2.175092 2.375313 2.602949 1.103425 28 C 3.507267 2.676100 3.106227 3.574545 1.578163 29 H 4.259328 3.583874 4.094416 4.333678 2.216064 30 H 4.247940 3.100755 3.143243 4.093501 2.216587 26 27 28 29 30 26 H 0.000000 27 H 1.774392 0.000000 28 C 2.181004 2.188101 0.000000 29 H 2.402032 2.626864 1.100259 0.000000 30 H 3.076445 2.426707 1.104653 1.773503 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275498 0.6462054 0.5752173 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7074190740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000088 0.000366 0.000041 Rot= 1.000000 -0.000067 -0.000038 -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) = 0.755471725229E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.63D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.22D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=3.93D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.60D-07 Max=5.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.54D-08 Max=7.47D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.38D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=1.67D-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 -0.003459412 0.000418038 -0.001286065 2 6 0.000899726 -0.001923296 0.001748500 3 6 -0.000211116 -0.002511664 0.000621699 4 6 -0.000292586 -0.001498493 -0.000471792 5 1 -0.000407650 0.000288362 -0.000040667 6 1 0.000042160 -0.000308151 0.000369004 7 6 -0.001632798 -0.001466873 0.000437628 8 1 -0.000257868 -0.000135322 0.000035352 9 1 -0.000174866 -0.000197549 0.000036309 10 6 -0.001131885 0.001298455 0.000615642 11 1 -0.000238552 0.000133247 0.000092284 12 1 -0.000104746 0.000266457 0.000078029 13 6 0.001828249 0.001368637 -0.000225750 14 1 0.000185338 0.000267586 -0.000052466 15 1 0.000202586 -0.000040468 -0.000019537 16 6 0.003369522 0.001455853 -0.000860942 17 1 0.000167776 0.000471565 -0.000187427 18 1 0.000670604 0.000072283 -0.000189635 19 6 -0.003095453 -0.001174954 -0.001939932 20 1 -0.000499545 -0.000016086 -0.000240686 21 1 -0.000181526 -0.000388009 -0.000272627 22 6 0.000328321 0.001233625 0.001072399 23 1 -0.000108756 0.000224023 0.000366457 24 1 0.000309191 0.000150870 0.000100280 25 6 0.001341550 0.001008942 0.000088264 26 1 0.000117297 0.000083635 0.000003045 27 1 0.000132251 0.000127703 -0.000023291 28 6 0.001754923 0.000592281 0.000077641 29 1 0.000312293 -0.000022136 0.000045724 30 1 0.000134970 0.000221443 0.000022560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459412 RMS 0.000972470 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 = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.003740778 at pt 71 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.56695 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490209 -0.974149 -0.898519 2 6 0 1.202621 -0.877727 -0.831290 3 6 0 0.549353 0.284874 -0.569257 4 6 0 -0.861229 0.263894 -0.910100 5 1 0 -2.293315 -1.220467 -1.581612 6 1 0 0.769782 -1.642298 -1.478064 7 6 0 1.221711 1.451430 0.098229 8 1 0 1.164588 2.337055 -0.565659 9 1 0 0.667739 1.721592 1.019206 10 6 0 2.694526 1.151250 0.440392 11 1 0 3.058968 1.865500 1.199319 12 1 0 3.322893 1.304922 -0.458380 13 6 0 2.863012 -0.291403 0.938593 14 1 0 3.899038 -0.468684 1.275384 15 1 0 2.214216 -0.461852 1.818991 16 6 0 2.488204 -1.270648 -0.183525 17 1 0 3.300707 -1.328799 -0.935350 18 1 0 2.383499 -2.296270 0.228660 19 6 0 -1.587386 -1.527603 0.483000 20 1 0 -1.910062 -2.575883 0.545302 21 1 0 -0.663420 -1.432677 1.079547 22 6 0 -2.700899 -0.551917 1.021818 23 1 0 -3.670299 -0.872173 0.597085 24 1 0 -2.778075 -0.678857 2.114781 25 6 0 -2.486394 0.956232 0.705295 26 1 0 -1.802658 1.374408 1.466852 27 1 0 -3.451215 1.479454 0.819101 28 6 0 -1.895517 1.323308 -0.711460 29 1 0 -1.494435 2.347826 -0.705622 30 1 0 -2.691669 1.290894 -1.476479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.695395 0.000000 3 C 2.419373 1.359066 0.000000 4 C 1.388704 2.359870 1.451329 0.000000 5 H 1.082713 3.591939 3.372191 2.169130 0.000000 6 H 2.426903 1.090980 2.142081 2.572226 3.093740 7 C 3.772459 2.507855 1.502816 2.601078 4.724013 8 H 4.257090 3.225962 2.142422 2.919002 5.064110 9 H 3.949865 3.235258 2.145085 2.860918 4.918110 10 C 4.880780 2.821294 2.524236 3.905717 5.881505 11 H 5.758432 3.885188 3.453174 4.731040 6.775227 12 H 5.343579 3.065709 2.957249 4.335282 6.259476 13 C 4.774061 2.496629 2.821122 4.194758 5.813975 14 H 5.833123 3.446164 3.897556 5.288965 6.860965 15 H 4.622777 2.867099 3.005511 4.175285 5.697142 16 C 4.053011 1.492216 2.515469 3.755187 4.981977 17 H 4.804166 2.148548 3.210594 4.456346 5.632271 18 H 4.245486 2.128433 3.265435 4.287128 5.129038 19 C 1.491426 3.151799 2.992987 2.382749 2.203472 20 H 2.196918 3.803622 3.933814 3.358955 2.551039 21 H 2.192390 2.727889 2.671957 2.622246 3.127836 22 C 2.309057 4.333316 3.714280 2.789667 2.718626 23 H 2.645755 5.077956 4.528198 3.384247 2.600790 24 H 3.290255 4.956292 4.382308 3.703105 3.767181 25 C 2.700180 4.396969 3.360203 2.393741 3.163106 26 H 3.347884 4.402871 3.296177 2.787370 4.033268 27 H 3.579934 5.471589 4.399898 3.343016 3.793906 28 C 2.340421 3.802285 2.660066 1.493843 2.717756 29 H 3.327574 4.206436 2.907136 2.187587 3.760091 30 H 2.628300 4.503852 3.512741 2.173942 2.544930 6 7 8 9 10 6 H 0.000000 7 C 3.501441 0.000000 8 H 4.101659 1.108306 0.000000 9 H 4.190767 1.108184 1.771285 0.000000 10 C 3.897310 1.541547 2.181509 2.183617 0.000000 11 H 4.971258 2.181598 2.631765 2.402316 1.104057 12 H 4.030414 2.178588 2.394805 3.067038 1.107362 13 C 3.470845 2.537232 3.472205 2.979575 1.535526 14 H 4.330252 3.498658 4.328836 3.912061 2.184547 15 H 3.788193 2.758031 3.823892 2.792610 2.175622 16 C 2.183330 3.015476 3.861801 3.703263 2.509468 17 H 2.607375 3.622179 4.258893 4.478582 2.900132 18 H 2.438169 3.925814 4.856376 4.439821 3.467990 19 C 3.068415 4.112628 4.858871 3.991288 5.051024 20 H 3.485277 5.121243 5.901243 5.033680 5.924927 21 H 2.939283 3.582566 4.501021 3.424185 4.284974 22 C 4.414064 4.500365 5.080180 4.064059 5.687657 23 H 4.961215 5.438727 5.918382 5.071921 6.680553 24 H 5.140433 4.960131 5.641372 4.340055 6.008514 25 C 4.703414 3.789960 4.105078 3.260809 5.191353 26 H 4.938674 3.320523 3.723216 2.534519 4.618234 27 H 5.730543 4.728286 4.894760 4.130915 6.166140 28 C 4.060335 3.223216 3.226946 3.118352 4.735490 29 H 4.652359 2.971053 2.662726 2.835878 4.504724 30 H 4.537099 4.221377 4.098142 4.207086 5.718828 11 12 13 14 15 11 H 0.000000 12 H 1.769710 0.000000 13 C 2.181424 2.170548 0.000000 14 H 2.481919 2.546283 1.103724 0.000000 15 H 2.552287 3.088215 1.106837 1.770361 0.000000 16 C 3.474688 2.721362 1.535758 2.182204 2.176991 17 H 3.849519 2.676654 2.186191 2.446455 3.085199 18 H 4.326519 3.784582 2.180236 2.594717 2.433700 19 C 5.797833 5.746324 4.641314 5.643583 4.168078 20 H 6.696632 6.591802 5.306201 6.222455 4.806358 21 H 4.974786 5.074482 3.709191 4.667296 3.125711 22 C 6.249119 6.474945 5.570628 6.605330 4.980156 23 H 7.289759 7.399898 6.567958 7.610371 6.024030 24 H 6.432955 6.912189 5.775414 6.732949 5.005752 25 C 5.641088 5.934943 5.497924 6.567277 5.034582 26 H 4.893685 5.475639 4.982215 5.995247 4.430703 27 H 6.532694 6.895721 6.558939 7.617720 6.071702 28 C 5.337787 5.224576 5.289004 6.382448 5.145860 29 H 4.959327 4.935123 5.353160 6.398958 5.293586 30 H 6.368665 6.100138 6.260249 7.355697 6.164410 16 17 18 19 20 16 C 0.000000 17 H 1.108504 0.000000 18 H 1.110297 1.769798 0.000000 19 C 4.137719 5.093594 4.052588 0.000000 20 H 4.645382 5.558747 4.314292 1.098587 0.000000 21 H 3.399168 4.448023 3.279256 1.103899 1.773824 22 C 5.375520 6.360293 5.433504 1.575499 2.224618 23 H 6.220554 7.152048 6.229949 2.186579 2.450253 24 H 5.776343 6.832080 5.728467 2.191077 2.610636 25 C 5.522285 6.434565 5.875526 2.650861 3.582400 26 H 5.303920 6.254778 5.703587 3.071803 4.057781 27 H 6.621558 7.520163 6.974855 3.553760 4.346939 28 C 5.120970 5.838197 5.682882 3.106343 4.096749 29 H 5.406233 6.046796 6.122000 4.054678 5.097104 30 H 5.921513 6.562331 6.444577 3.605956 4.432885 21 22 23 24 25 21 H 0.000000 22 C 2.220448 0.000000 23 H 3.096491 1.105757 0.000000 24 H 2.472190 1.103014 1.771112 0.000000 25 C 3.028231 1.555864 2.180919 2.178358 0.000000 26 H 3.054112 2.171549 3.048230 2.363716 1.105593 27 H 4.039820 2.174980 2.372223 2.605804 1.103446 28 C 3.510159 2.677566 3.111636 3.574243 1.578314 29 H 4.262584 3.584427 4.098759 4.331653 2.216124 30 H 4.250282 3.104436 3.152180 4.096893 2.216816 26 27 28 29 30 26 H 0.000000 27 H 1.774361 0.000000 28 C 2.180889 2.187966 0.000000 29 H 2.400456 2.628277 1.100245 0.000000 30 H 3.075794 2.425315 1.104610 1.773329 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275559 0.6455384 0.5746342 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6436115319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000089 0.000367 0.000031 Rot= 1.000000 -0.000068 -0.000037 -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) = 0.750004074728E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.61D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.53D-06 Max=3.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.51D-07 Max=5.24D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.40D-08 Max=7.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.68D-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 -0.003249419 0.000355118 -0.001245013 2 6 0.000838708 -0.001880611 0.001718575 3 6 -0.000218566 -0.002435154 0.000643143 4 6 -0.000267718 -0.001467853 -0.000413941 5 1 -0.000375633 0.000270226 -0.000047713 6 1 0.000042833 -0.000296631 0.000355725 7 6 -0.001602337 -0.001416048 0.000438184 8 1 -0.000253015 -0.000131817 0.000034887 9 1 -0.000169904 -0.000190798 0.000036900 10 6 -0.001127151 0.001279334 0.000587086 11 1 -0.000234369 0.000128237 0.000090318 12 1 -0.000106189 0.000263480 0.000075347 13 6 0.001780407 0.001353461 -0.000269975 14 1 0.000181524 0.000262766 -0.000061295 15 1 0.000203494 -0.000037499 -0.000019904 16 6 0.003209447 0.001426363 -0.000849975 17 1 0.000150357 0.000455812 -0.000183710 18 1 0.000646434 0.000077333 -0.000185038 19 6 -0.003072927 -0.001147893 -0.001880384 20 1 -0.000497095 -0.000011035 -0.000235080 21 1 -0.000188694 -0.000383545 -0.000260197 22 6 0.000303596 0.001216064 0.000986813 23 1 -0.000103150 0.000226009 0.000345856 24 1 0.000293051 0.000142637 0.000089746 25 6 0.001372449 0.000992701 0.000108101 26 1 0.000124235 0.000076290 0.000004170 27 1 0.000137817 0.000130404 -0.000016523 28 6 0.001742027 0.000555740 0.000088139 29 1 0.000305363 -0.000023749 0.000041686 30 1 0.000134427 0.000210657 0.000024072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249419 RMS 0.000943534 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 = 0.000000020 at pt 26 Maximum DWI gradient std dev = 0.003833198 at pt 71 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.74532 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498548 -0.973305 -0.901755 2 6 0 1.204723 -0.882583 -0.826788 3 6 0 0.548782 0.278519 -0.567529 4 6 0 -0.861876 0.260072 -0.911129 5 1 0 -2.305064 -1.212345 -1.583517 6 1 0 0.770875 -1.651761 -1.467332 7 6 0 1.217503 1.447746 0.099392 8 1 0 1.156677 2.333043 -0.564619 9 1 0 0.662422 1.715709 1.020418 10 6 0 2.691556 1.154610 0.441906 11 1 0 3.051717 1.869597 1.202227 12 1 0 3.319666 1.313199 -0.456195 13 6 0 2.867662 -0.287844 0.937827 14 1 0 3.904869 -0.460535 1.273356 15 1 0 2.220520 -0.463035 1.818505 16 6 0 2.496493 -1.266863 -0.185724 17 1 0 3.305935 -1.314711 -0.941659 18 1 0 2.403417 -2.294724 0.223332 19 6 0 -1.595476 -1.530598 0.478080 20 1 0 -1.925788 -2.576657 0.537963 21 1 0 -0.668877 -1.444640 1.071897 22 6 0 -2.700116 -0.548693 1.024313 23 1 0 -3.674092 -0.865204 0.607407 24 1 0 -2.769159 -0.674478 2.117985 25 6 0 -2.482723 0.958837 0.705609 26 1 0 -1.798634 1.376698 1.466998 27 1 0 -3.446814 1.483607 0.818686 28 6 0 -1.890937 1.324730 -0.711212 29 1 0 -1.484849 2.347254 -0.704361 30 1 0 -2.687614 1.297361 -1.475821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705831 0.000000 3 C 2.422876 1.358540 0.000000 4 C 1.388040 2.362965 1.452019 0.000000 5 H 1.082778 3.605549 3.376292 2.168620 0.000000 6 H 2.435253 1.090942 2.141250 2.574945 3.109339 7 C 3.773687 2.507670 1.503018 2.599142 4.724060 8 H 4.253918 3.226654 2.142572 2.914075 5.058813 9 H 3.949093 3.233788 2.144762 2.858887 4.915277 10 C 4.887782 2.823192 2.525465 3.906121 5.888211 11 H 5.763136 3.886230 3.453729 4.730016 6.778926 12 H 5.351804 3.071121 2.959857 4.336050 6.267920 13 C 4.787244 2.496587 2.822067 4.198607 5.828291 14 H 5.847303 3.446668 3.898509 5.292740 6.876788 15 H 4.635910 2.864515 3.006289 4.180305 5.711054 16 C 4.069303 1.492416 2.515464 3.759838 5.001175 17 H 4.816763 2.148261 3.206283 4.455505 5.648520 18 H 4.270515 2.129263 3.269053 4.298385 5.158104 19 C 1.491280 3.156536 2.994002 2.382135 2.203402 20 H 2.196830 3.812155 3.936704 3.358393 2.550661 21 H 2.192217 2.726039 2.672020 2.622153 3.127666 22 C 2.309503 4.334262 3.711278 2.789115 2.719793 23 H 2.649953 5.085278 4.530038 3.388326 2.606701 24 H 3.289770 4.950428 4.373663 3.699547 3.769058 25 C 2.699147 4.397309 3.357639 2.393587 3.160014 26 H 3.350158 4.402949 3.294793 2.789240 4.033021 27 H 3.576601 5.472041 4.397570 3.342335 3.787126 28 C 2.339068 3.803774 2.658464 1.494132 2.714621 29 H 3.326449 4.204834 2.904143 2.187962 3.757182 30 H 2.626662 4.508180 3.512449 2.174435 2.540977 6 7 8 9 10 6 H 0.000000 7 C 3.501578 0.000000 8 H 4.103949 1.108315 0.000000 9 H 4.188140 1.108245 1.771364 0.000000 10 C 3.899990 1.541453 2.181204 2.183322 0.000000 11 H 4.972801 2.181409 2.632053 2.401138 1.104088 12 H 4.038530 2.178502 2.393817 3.066487 1.107365 13 C 3.470097 2.537375 3.471867 2.980625 1.535456 14 H 4.330393 3.498809 4.328370 3.913244 2.184521 15 H 3.783024 2.759072 3.824800 2.794913 2.175701 16 C 2.183671 3.014334 3.859792 3.703287 2.509084 17 H 2.610836 3.616146 4.250598 4.474523 2.896422 18 H 2.436583 3.927828 4.857103 4.444094 3.468242 19 C 3.065767 4.114218 4.856881 3.991333 5.058685 20 H 3.485488 5.125275 5.901053 5.035474 5.937293 21 H 2.926340 3.587491 4.503524 3.429696 4.294823 22 C 4.412803 4.493216 5.069908 4.053911 5.684239 23 H 4.967992 5.434659 5.910902 5.063304 6.680458 24 H 5.132390 4.946921 5.626166 4.323586 5.997851 25 C 4.703488 3.781297 4.092329 3.250215 5.184693 26 H 4.938040 3.312473 3.711594 2.524116 4.611068 27 H 5.731083 4.719589 4.881312 4.120727 6.158717 28 C 4.064045 3.214749 3.213430 3.109831 4.728410 29 H 4.654303 2.959365 2.645258 2.825683 4.492069 30 H 4.545167 4.213532 4.084300 4.198687 5.712577 11 12 13 14 15 11 H 0.000000 12 H 1.769672 0.000000 13 C 2.181361 2.170470 0.000000 14 H 2.482427 2.545572 1.103721 0.000000 15 H 2.551835 3.088266 1.106833 1.770374 0.000000 16 C 3.474488 2.721670 1.535777 2.182339 2.176979 17 H 3.847167 2.672410 2.186094 2.448393 3.085772 18 H 4.326673 3.783963 2.180273 2.592519 2.435798 19 C 5.803629 5.754882 4.655685 5.659619 4.183092 20 H 6.707158 6.605612 5.326886 6.246225 4.826910 21 H 4.984373 5.084212 3.723340 4.682755 3.141590 22 C 6.242064 6.472737 5.574556 6.610266 4.985052 23 H 7.284878 7.401982 6.575490 7.618917 6.031165 24 H 6.418219 6.902974 5.772003 6.730663 5.003129 25 C 5.630821 5.928160 5.498615 6.567974 5.037932 26 H 4.882516 5.468062 4.982473 5.995237 4.434160 27 H 6.521273 6.887642 6.559332 7.617982 6.075173 28 C 5.328035 5.216852 5.288098 6.380991 5.147782 29 H 4.944053 4.920795 5.346482 6.390939 5.290779 30 H 6.359192 6.093218 6.260964 7.355882 6.167768 16 17 18 19 20 16 C 0.000000 17 H 1.108568 0.000000 18 H 1.110175 1.769794 0.000000 19 C 4.153842 5.107455 4.079207 0.000000 20 H 4.668602 5.581462 4.349769 1.098604 0.000000 21 H 3.410686 4.457625 3.298741 1.103899 1.773802 22 C 5.383744 6.365884 5.453094 1.575670 2.224580 23 H 6.234301 7.163968 6.255170 2.186348 2.447542 24 H 5.777983 6.832137 5.741990 2.190836 2.612668 25 C 5.526374 6.433590 5.890043 2.652595 3.583016 26 H 5.307356 6.253155 5.716929 3.077597 4.063040 27 H 6.625468 7.518579 6.989666 3.553715 4.344890 28 C 5.122698 5.833287 5.693443 3.107187 4.096642 29 H 5.402028 6.034726 6.125943 4.055630 5.097322 30 H 5.925754 6.559793 6.458234 3.606639 4.432124 21 22 23 24 25 21 H 0.000000 22 C 2.220567 0.000000 23 H 3.095612 1.105721 0.000000 24 H 2.469542 1.103044 1.771193 0.000000 25 C 3.033300 1.556110 2.180855 2.178203 0.000000 26 H 3.064703 2.171583 3.046697 2.360726 1.105577 27 H 4.044216 2.174875 2.369220 2.608586 1.103467 28 C 3.513164 2.678906 3.116763 3.573859 1.578440 29 H 4.266071 3.584926 4.102853 4.329659 2.216183 30 H 4.252616 3.107852 3.160643 4.100029 2.217029 26 27 28 29 30 26 H 0.000000 27 H 1.774327 0.000000 28 C 2.180785 2.187827 0.000000 29 H 2.399008 2.629613 1.100231 0.000000 30 H 3.075186 2.424012 1.104568 1.773153 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275702 0.6449070 0.5740645 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5826932297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000089 0.000368 0.000022 Rot= 1.000000 -0.000069 -0.000037 -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) = 0.744702754288E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.80D-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=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.50D-06 Max=3.73D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.43D-07 Max=5.03D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.28D-08 Max=7.25D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.36D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=1.68D-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 -0.003057516 0.000301254 -0.001202358 2 6 0.000785823 -0.001830956 0.001684250 3 6 -0.000223516 -0.002356831 0.000660548 4 6 -0.000245140 -0.001436228 -0.000362222 5 1 -0.000346847 0.000253789 -0.000053202 6 1 0.000043573 -0.000284926 0.000342614 7 6 -0.001566945 -0.001366054 0.000439920 8 1 -0.000247603 -0.000128181 0.000034756 9 1 -0.000164434 -0.000184262 0.000037690 10 6 -0.001115919 0.001256138 0.000557914 11 1 -0.000229205 0.000123198 0.000087863 12 1 -0.000107231 0.000259498 0.000072362 13 6 0.001734243 0.001335774 -0.000308377 14 1 0.000177655 0.000257571 -0.000069157 15 1 0.000204073 -0.000034407 -0.000020052 16 6 0.003053682 0.001394914 -0.000835288 17 1 0.000134162 0.000439135 -0.000179266 18 1 0.000621441 0.000081878 -0.000179926 19 6 -0.003041653 -0.001116792 -0.001818257 20 1 -0.000492383 -0.000006106 -0.000228765 21 1 -0.000194644 -0.000377251 -0.000248194 22 6 0.000276311 0.001192940 0.000904217 23 1 -0.000097812 0.000226818 0.000325358 24 1 0.000276498 0.000134231 0.000079804 25 6 0.001397561 0.000971078 0.000125416 26 1 0.000130824 0.000068520 0.000004894 27 1 0.000142920 0.000132524 -0.000009791 28 6 0.001721454 0.000518264 0.000094513 29 1 0.000297528 -0.000025251 0.000037474 30 1 0.000133099 0.000199719 0.000025261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003057516 RMS 0.000914587 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 = 0.000000018 at pt 26 Maximum DWI gradient std dev = 0.003925596 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 3.92370 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506656 -0.972570 -0.904980 2 6 0 1.206756 -0.887457 -0.822240 3 6 0 0.548181 0.272174 -0.565702 4 6 0 -0.862484 0.256213 -0.912057 5 1 0 -2.316283 -1.204459 -1.585619 6 1 0 0.772035 -1.661141 -1.456664 7 6 0 1.213260 1.444077 0.100600 8 1 0 1.148692 2.329023 -0.563545 9 1 0 0.657116 1.709841 1.021697 10 6 0 2.688528 1.158012 0.443389 11 1 0 3.044411 1.873666 1.205143 12 1 0 3.316311 1.321604 -0.454045 13 6 0 2.872339 -0.284222 0.936937 14 1 0 3.910770 -0.452296 1.271023 15 1 0 2.227041 -0.464157 1.818008 16 6 0 2.504632 -1.263045 -0.187950 17 1 0 3.310823 -1.300709 -0.948020 18 1 0 2.423173 -2.292988 0.218004 19 6 0 -1.603734 -1.533599 0.473172 20 1 0 -1.941850 -2.577323 0.530600 21 1 0 -0.674673 -1.456767 1.064385 22 6 0 -2.699386 -0.545434 1.026670 23 1 0 -3.677832 -0.857992 0.617413 24 1 0 -2.760490 -0.670226 2.120958 25 6 0 -2.478872 0.961462 0.705978 26 1 0 -1.794271 1.378806 1.467168 27 1 0 -3.442115 1.487956 0.818476 28 6 0 -1.886273 1.326096 -0.710945 29 1 0 -1.475219 2.346612 -0.703197 30 1 0 -2.683479 1.303681 -1.475105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716007 0.000000 3 C 2.426284 1.358041 0.000000 4 C 1.387413 2.365967 1.452650 0.000000 5 H 1.082838 3.618707 3.380212 2.168129 0.000000 6 H 2.443546 1.090900 2.140474 2.577692 3.124564 7 C 3.774827 2.507534 1.503212 2.597154 4.723956 8 H 4.250642 3.227388 2.142719 2.909094 5.053334 9 H 3.948332 3.232362 2.144432 2.856855 4.912469 10 C 4.894593 2.825138 2.526669 3.906425 5.894598 11 H 5.767659 3.887294 3.454248 4.728902 6.782348 12 H 5.359811 3.076644 2.962484 4.336722 6.275952 13 C 4.800217 2.496551 2.822979 4.202351 5.842254 14 H 5.861243 3.447144 3.899412 5.296392 6.892194 15 H 4.649047 2.862005 3.007130 4.185373 5.724903 16 C 4.085210 1.492606 2.515411 3.764299 5.019775 17 H 4.828833 2.147951 3.201924 4.454412 5.663931 18 H 4.295131 2.130093 3.272590 4.309409 5.186559 19 C 1.491134 3.161399 2.995132 2.381541 2.203334 20 H 2.196706 3.820935 3.939768 3.357859 2.550164 21 H 2.192040 2.724563 2.672414 2.622193 3.127469 22 C 2.310049 4.335135 3.708211 2.788460 2.721238 23 H 2.654207 5.092413 4.531691 3.392185 2.612892 24 H 3.289349 4.944557 4.365040 3.695930 3.771133 25 C 2.698308 4.397477 3.354898 2.393350 3.157383 26 H 3.352429 4.402669 3.293065 2.790905 4.033022 27 H 3.573582 5.472342 4.395058 3.341620 3.781041 28 C 2.337867 3.805132 2.656768 1.494403 2.711766 29 H 3.325459 4.203137 2.901094 2.188340 3.754486 30 H 2.625124 4.512344 3.512072 2.174910 2.537285 6 7 8 9 10 6 H 0.000000 7 C 3.501733 0.000000 8 H 4.106207 1.108326 0.000000 9 H 4.185571 1.108308 1.771447 0.000000 10 C 3.902662 1.541348 2.180890 2.183023 0.000000 11 H 4.974311 2.181210 2.632368 2.399931 1.104121 12 H 4.046646 2.178406 2.392793 3.065919 1.107366 13 C 3.469368 2.537523 3.471521 2.981725 1.535387 14 H 4.330500 3.498954 4.327869 3.914494 2.184478 15 H 3.778000 2.760182 3.825766 2.797328 2.175771 16 C 2.184035 3.013207 3.857797 3.703325 2.508769 17 H 2.614206 3.610156 4.242356 4.470499 2.892849 18 H 2.435159 3.929800 4.857788 4.448317 3.468517 19 C 3.063465 4.115923 4.854943 3.991519 5.066475 20 H 3.486228 5.129452 5.900918 5.037418 5.949852 21 H 2.913833 3.592780 4.506331 3.435534 4.305093 22 C 4.411634 4.486041 5.059544 4.043810 5.680806 23 H 4.974753 5.430414 5.903140 5.054601 6.680202 24 H 5.124454 4.933844 5.611039 4.307334 5.987361 25 C 4.703559 3.772432 4.079354 3.239471 5.177800 26 H 4.937206 3.304090 3.699694 2.513429 4.603516 27 H 5.731678 4.710603 4.867533 4.110258 6.150962 28 C 4.067712 3.206186 3.199782 3.101312 4.721181 29 H 4.656173 2.947639 2.627683 2.815597 4.479310 30 H 4.553141 4.205607 4.070356 4.190294 5.706163 11 12 13 14 15 11 H 0.000000 12 H 1.769635 0.000000 13 C 2.181289 2.170396 0.000000 14 H 2.482946 2.544791 1.103721 0.000000 15 H 2.551297 3.088312 1.106830 1.770388 0.000000 16 C 3.474338 2.722138 1.535798 2.182461 2.176957 17 H 3.844963 2.668438 2.185996 2.450284 3.086310 18 H 4.326821 3.783466 2.180311 2.590355 2.437848 19 C 5.809517 5.763571 4.670252 5.675873 4.198467 20 H 6.717820 6.619623 5.347882 6.270337 4.847942 21 H 4.994315 5.094401 3.737968 4.698718 3.158032 22 C 6.234990 6.470468 5.578567 6.615326 4.990241 23 H 7.279830 7.403829 6.583012 7.627494 6.038548 24 H 6.403669 6.893876 5.768853 6.728714 5.000971 25 C 5.620315 5.921106 5.499140 6.568524 5.041292 26 H 4.870973 5.460071 4.982374 5.994905 4.437403 27 H 6.509477 6.879193 6.559495 7.618024 6.078580 28 C 5.318164 5.208925 5.287063 6.379387 5.149753 29 H 4.928741 4.906269 5.339718 6.382813 5.288065 30 H 6.349593 6.086079 6.261509 7.355868 6.171147 16 17 18 19 20 16 C 0.000000 17 H 1.108634 0.000000 18 H 1.110052 1.769789 0.000000 19 C 4.170006 5.121220 4.105820 0.000000 20 H 4.691998 5.604162 4.385430 1.098627 0.000000 21 H 3.422551 4.467472 3.318475 1.103897 1.773784 22 C 5.391852 6.371221 5.472522 1.575844 2.224527 23 H 6.247843 7.175505 6.280207 2.186123 2.444845 24 H 5.779619 6.832055 5.755428 2.190593 2.614656 25 C 5.530177 6.432239 5.904203 2.654316 3.583594 26 H 5.310306 6.250993 5.729687 3.083251 4.068156 27 H 6.629079 7.516603 7.004120 3.553684 4.342828 28 C 5.124180 5.828046 5.703686 3.108024 4.096486 29 H 5.397621 6.022382 6.129597 4.056649 5.097562 30 H 5.929700 6.556853 6.471518 3.607186 4.431146 21 22 23 24 25 21 H 0.000000 22 C 2.220678 0.000000 23 H 3.094718 1.105686 0.000000 24 H 2.466906 1.103075 1.771277 0.000000 25 C 3.038325 1.556343 2.180770 2.178046 0.000000 26 H 3.075094 2.171629 3.045185 2.357871 1.105562 27 H 4.048530 2.174779 2.366318 2.611288 1.103489 28 C 3.516261 2.680127 3.121611 3.573406 1.578544 29 H 4.269767 3.585381 4.106702 4.327712 2.216243 30 H 4.254924 3.111006 3.168628 4.102915 2.217228 26 27 28 29 30 26 H 0.000000 27 H 1.774290 0.000000 28 C 2.180692 2.187685 0.000000 29 H 2.397692 2.630866 1.100218 0.000000 30 H 3.074623 2.422808 1.104527 1.772975 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7275999 0.6443064 0.5735059 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5244492975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000090 0.000369 0.000014 Rot= 1.000000 -0.000071 -0.000036 -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) = 0.739568718500E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.48D-06 Max=3.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.36D-07 Max=4.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.18D-08 Max=7.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.67D-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 -0.002880476 0.000255160 -0.001158563 2 6 0.000739611 -0.001775877 0.001646143 3 6 -0.000226325 -0.002277029 0.000673897 4 6 -0.000224487 -0.001403202 -0.000316015 5 1 -0.000320729 0.000238759 -0.000057417 6 1 0.000044372 -0.000273108 0.000329595 7 6 -0.001527325 -0.001317094 0.000442601 8 1 -0.000241742 -0.000124424 0.000034961 9 1 -0.000158537 -0.000178003 0.000038653 10 6 -0.001098967 0.001229393 0.000528167 11 1 -0.000223193 0.000118171 0.000084966 12 1 -0.000107899 0.000254623 0.000069106 13 6 0.001689519 0.001315862 -0.000341424 14 1 0.000173732 0.000252052 -0.000076132 15 1 0.000204339 -0.000031210 -0.000020006 16 6 0.002902146 0.001361605 -0.000817242 17 1 0.000119126 0.000421766 -0.000174223 18 1 0.000595890 0.000085885 -0.000174367 19 6 -0.003002660 -0.001082118 -0.001754304 20 1 -0.000485735 -0.000001312 -0.000221926 21 1 -0.000199485 -0.000369416 -0.000236561 22 6 0.000246963 0.001165298 0.000824971 23 1 -0.000092745 0.000226575 0.000305121 24 1 0.000259722 0.000125765 0.000070471 25 6 0.001416693 0.000944984 0.000140525 26 1 0.000136944 0.000060481 0.000005285 27 1 0.000147500 0.000134075 -0.000003169 28 6 0.001693812 0.000480273 0.000097565 29 1 0.000288879 -0.000026616 0.000033157 30 1 0.000131057 0.000188684 0.000026167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002660 RMS 0.000885547 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 = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.004016722 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.10208 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514558 -0.971931 -0.908191 2 6 0 1.208734 -0.892336 -0.817652 3 6 0 0.547553 0.265843 -0.563782 4 6 0 -0.863056 0.252320 -0.912893 5 1 0 -2.327024 -1.196782 -1.587898 6 1 0 0.773269 -1.670431 -1.446062 7 6 0 1.208990 1.440421 0.101857 8 1 0 1.140638 2.324997 -0.562424 9 1 0 0.651834 1.703980 1.023053 10 6 0 2.685452 1.161450 0.444837 11 1 0 3.037071 1.877706 1.208054 12 1 0 3.312829 1.330119 -0.451941 13 6 0 2.877051 -0.280536 0.935931 14 1 0 3.916745 -0.443971 1.268391 15 1 0 2.233783 -0.465213 1.817502 16 6 0 2.512626 -1.259194 -0.190195 17 1 0 3.315382 -1.286814 -0.954418 18 1 0 2.442747 -2.291063 0.212685 19 6 0 -1.612152 -1.536598 0.468279 20 1 0 -1.958216 -2.577875 0.523224 21 1 0 -0.680800 -1.469023 1.057005 22 6 0 -2.698718 -0.542148 1.028889 23 1 0 -3.681525 -0.850554 0.627094 24 1 0 -2.752087 -0.666112 2.123706 25 6 0 -2.474845 0.964096 0.706398 26 1 0 -1.789560 1.380714 1.467354 27 1 0 -3.437115 1.492498 0.818479 28 6 0 -1.881539 1.327400 -0.710663 29 1 0 -1.465566 2.345901 -0.702139 30 1 0 -2.679279 1.309845 -1.474334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725959 0.000000 3 C 2.429610 1.357567 0.000000 4 C 1.386819 2.368886 1.453231 0.000000 5 H 1.082895 3.631467 3.383974 2.167656 0.000000 6 H 2.451807 1.090854 2.139748 2.580464 3.139470 7 C 3.775891 2.507439 1.503399 2.595126 4.723718 8 H 4.247276 3.228158 2.142864 2.904067 5.047693 9 H 3.947589 3.230973 2.144099 2.854838 4.909693 10 C 4.901233 2.827120 2.527852 3.906643 5.900694 11 H 5.772023 3.888371 3.454737 4.727715 6.785525 12 H 5.367613 3.082250 2.965121 4.337297 6.283596 13 C 4.813007 2.496524 2.823867 4.206005 5.855904 14 H 5.874972 3.447597 3.900275 5.299935 6.907225 15 H 4.662213 2.859580 3.008044 4.190504 5.738720 16 C 4.100761 1.492789 2.515316 3.768580 5.037825 17 H 4.840414 2.147623 3.197533 4.453089 5.678570 18 H 4.319343 2.130919 3.276038 4.320191 5.214428 19 C 1.490988 3.166401 2.996376 2.380968 2.203267 20 H 2.196551 3.829956 3.942992 3.357352 2.549563 21 H 2.191859 2.723462 2.673118 2.622353 3.127248 22 C 2.310677 4.335957 3.705094 2.787714 2.722917 23 H 2.658492 5.099379 4.533170 3.395829 2.619301 24 H 3.288982 4.938711 4.356461 3.692274 3.773366 25 C 2.697639 4.397480 3.351986 2.393031 3.155161 26 H 3.354665 4.402019 3.290980 2.792357 4.033226 27 H 3.570858 5.472501 4.392369 3.340879 3.775603 28 C 2.336797 3.806372 2.654990 1.494659 2.709150 29 H 3.324586 4.201357 2.898006 2.188726 3.751971 30 H 2.623661 4.516357 3.511623 2.175372 2.533803 6 7 8 9 10 6 H 0.000000 7 C 3.501901 0.000000 8 H 4.108432 1.108339 0.000000 9 H 4.183052 1.108372 1.771533 0.000000 10 C 3.905316 1.541234 2.180566 2.182722 0.000000 11 H 4.975782 2.181002 2.632702 2.398700 1.104155 12 H 4.054744 2.178302 2.391737 3.065335 1.107368 13 C 3.468659 2.537676 3.471167 2.982865 1.535320 14 H 4.330578 3.499096 4.327336 3.915804 2.184421 15 H 3.773130 2.761355 3.826785 2.799841 2.175832 16 C 2.184418 3.012090 3.855817 3.703366 2.508516 17 H 2.617483 3.604223 4.234189 4.466512 2.889416 18 H 2.433883 3.931719 4.858424 4.452463 3.468810 19 C 3.061511 4.117736 4.853052 3.991836 5.074388 20 H 3.487485 5.133756 5.900820 5.039491 5.962579 21 H 2.901763 3.598400 4.509409 3.441659 4.315761 22 C 4.410566 4.478856 5.049103 4.033772 5.677380 23 H 4.981502 5.426009 5.895110 5.045832 6.679803 24 H 5.116643 4.920923 5.596010 4.291322 5.977074 25 C 4.703622 3.763376 4.066163 3.228595 5.170690 26 H 4.936149 3.295368 3.687510 2.502461 4.595580 27 H 5.732329 4.701335 4.853428 4.099522 6.142884 28 C 4.071340 3.197551 3.186021 3.092825 4.713824 29 H 4.657974 2.935908 2.610030 2.805661 4.466479 30 H 4.561023 4.197626 4.056338 4.181938 5.699613 11 12 13 14 15 11 H 0.000000 12 H 1.769599 0.000000 13 C 2.181208 2.170324 0.000000 14 H 2.483475 2.543944 1.103723 0.000000 15 H 2.550680 3.088354 1.106827 1.770405 0.000000 16 C 3.474232 2.722752 1.535818 2.182570 2.176926 17 H 3.842907 2.664738 2.185898 2.452122 3.086815 18 H 4.326964 3.783085 2.180349 2.588230 2.439843 19 C 5.815498 5.772375 4.685011 5.692338 4.214201 20 H 6.728602 6.633799 5.369161 6.294758 4.869431 21 H 5.004596 5.105017 3.753060 4.715171 3.175026 22 C 6.227926 6.468148 5.582676 6.620524 4.995738 23 H 7.274644 7.405447 6.590539 7.636116 6.046191 24 H 6.389349 6.884919 5.765992 6.727126 4.999302 25 C 5.609596 5.913789 5.499508 6.568935 5.044666 26 H 4.859075 5.451663 4.981909 5.994245 4.440421 27 H 6.497326 6.870377 6.559431 7.617846 6.081921 28 C 5.308205 5.200809 5.285916 6.377657 5.151792 29 H 4.913429 4.891572 5.332895 6.374609 5.285465 30 H 6.339900 6.078739 6.261908 7.355674 6.174561 16 17 18 19 20 16 C 0.000000 17 H 1.108701 0.000000 18 H 1.109932 1.769784 0.000000 19 C 4.186208 5.134886 4.132402 0.000000 20 H 4.715539 5.626820 4.421218 1.098652 0.000000 21 H 3.434750 4.477555 3.338439 1.103893 1.773771 22 C 5.399854 6.376318 5.491771 1.576020 2.224461 23 H 6.261186 7.186669 6.305038 2.185905 2.442175 24 H 5.781270 6.831859 5.768775 2.190350 2.616603 25 C 5.533694 6.430525 5.917983 2.656014 3.584134 26 H 5.312757 6.248290 5.741825 3.088743 4.073113 27 H 6.632394 7.514250 7.018197 3.553667 4.340766 28 C 5.125431 5.822502 5.713606 3.108852 4.096283 29 H 5.393033 6.009803 6.132964 4.057729 5.097822 30 H 5.933368 6.553543 6.484421 3.607596 4.429959 21 22 23 24 25 21 H 0.000000 22 C 2.220783 0.000000 23 H 3.093812 1.105651 0.000000 24 H 2.464294 1.103104 1.771361 0.000000 25 C 3.043286 1.556563 2.180669 2.177889 0.000000 26 H 3.085245 2.171684 3.043702 2.355154 1.105549 27 H 4.052748 2.174692 2.363526 2.613900 1.103509 28 C 3.519433 2.681237 3.126184 3.572896 1.578628 29 H 4.273651 3.585798 4.110311 4.325824 2.216305 30 H 4.257194 3.113901 3.176132 4.105556 2.217415 26 27 28 29 30 26 H 0.000000 27 H 1.774252 0.000000 28 C 2.180610 2.187544 0.000000 29 H 2.396509 2.632030 1.100205 0.000000 30 H 3.074109 2.421708 1.104486 1.772794 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276515 0.6437326 0.5729563 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4686667385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000090 0.000370 0.000006 Rot= 1.000000 -0.000071 -0.000036 -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) = 0.734603048024E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.45D-06 Max=3.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.30D-07 Max=4.64D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=8.11D-08 Max=7.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-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 -0.002715662 0.000215732 -0.001114000 2 6 0.000698846 -0.001716579 0.001604774 3 6 -0.000227257 -0.002196028 0.000683322 4 6 -0.000205479 -0.001368547 -0.000274704 5 1 -0.000296826 0.000224891 -0.000060588 6 1 0.000045205 -0.000261232 0.000316629 7 6 -0.001484105 -0.001269235 0.000446034 8 1 -0.000235526 -0.000120549 0.000035495 9 1 -0.000152284 -0.000172048 0.000039772 10 6 -0.001076990 0.001199570 0.000497869 11 1 -0.000216444 0.000113185 0.000081673 12 1 -0.000108221 0.000248957 0.000065603 13 6 0.001645963 0.001293940 -0.000369605 14 1 0.000169745 0.000246246 -0.000082289 15 1 0.000204290 -0.000027930 -0.000019793 16 6 0.002754718 0.001326480 -0.000796204 17 1 0.000105184 0.000403882 -0.000168686 18 1 0.000569981 0.000089331 -0.000168420 19 6 -0.002956731 -0.001044342 -0.001689079 20 1 -0.000477417 0.000003329 -0.000214703 21 1 -0.000203304 -0.000360281 -0.000225255 22 6 0.000216016 0.001134016 0.000749229 23 1 -0.000087944 0.000225388 0.000285244 24 1 0.000242864 0.000117329 0.000061752 25 6 0.001429769 0.000915213 0.000153675 26 1 0.000142491 0.000052305 0.000005397 27 1 0.000151517 0.000135070 0.000003274 28 6 0.001659724 0.000442128 0.000097959 29 1 0.000279506 -0.000027824 0.000028799 30 1 0.000128372 0.000177603 0.000026826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956731 RMS 0.000856360 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 = 0.000000015 at pt 13 Maximum DWI gradient std dev = 0.004111735 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.28046 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522273 -0.971378 -0.911385 2 6 0 1.210669 -0.897211 -0.813027 3 6 0 0.546901 0.259527 -0.561771 4 6 0 -0.863594 0.248392 -0.913645 5 1 0 -2.337329 -1.189291 -1.590337 6 1 0 0.774580 -1.679626 -1.435527 7 6 0 1.204700 1.436775 0.103170 8 1 0 1.132520 2.320967 -0.561240 9 1 0 0.646588 1.698113 1.024498 10 6 0 2.682339 1.164918 0.446248 11 1 0 3.029718 1.881718 1.210947 12 1 0 3.309224 1.338729 -0.449895 13 6 0 2.881802 -0.276788 0.934813 14 1 0 3.922798 -0.435559 1.265467 15 1 0 2.240753 -0.466194 1.816994 16 6 0 2.520477 -1.255314 -0.192454 17 1 0 3.319626 -1.273049 -0.960839 18 1 0 2.462120 -2.288951 0.207386 19 6 0 -1.620724 -1.539588 0.463406 20 1 0 -1.974855 -2.578308 0.515845 21 1 0 -0.687250 -1.481380 1.049753 22 6 0 -2.698119 -0.538842 1.030971 23 1 0 -3.685176 -0.842902 0.636443 24 1 0 -2.743969 -0.662140 2.126232 25 6 0 -2.470646 0.966732 0.706870 26 1 0 -1.784498 1.382406 1.467547 27 1 0 -3.431814 1.497229 0.818703 28 6 0 -1.876747 1.328640 -0.710374 29 1 0 -1.455911 2.345121 -0.701195 30 1 0 -2.675030 1.315841 -1.473513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735717 0.000000 3 C 2.432866 1.357114 0.000000 4 C 1.386255 2.371728 1.453766 0.000000 5 H 1.082948 3.643873 3.387595 2.167197 0.000000 6 H 2.460056 1.090804 2.139065 2.583259 3.154104 7 C 3.776891 2.507377 1.503582 2.593068 4.723362 8 H 4.243826 3.228959 2.143009 2.899004 5.041905 9 H 3.946870 3.229611 2.143763 2.852847 4.906957 10 C 4.907717 2.829127 2.529018 3.906784 5.906525 11 H 5.776250 3.889454 3.455201 4.726470 6.788481 12 H 5.375214 3.087916 2.967764 4.337776 6.290870 13 C 4.825638 2.496509 2.824741 4.209584 5.869274 14 H 5.888514 3.448029 3.901106 5.303382 6.921916 15 H 4.675428 2.857247 3.009041 4.195711 5.752530 16 C 4.115982 1.492965 2.515181 3.772689 5.055365 17 H 4.851540 2.147278 3.193125 4.451555 5.692489 18 H 4.343160 2.131739 3.279391 4.330726 5.241733 19 C 1.490841 3.171548 2.997733 2.380417 2.203199 20 H 2.196370 3.839212 3.946368 3.356870 2.548873 21 H 2.191673 2.722737 2.674116 2.622621 3.127004 22 C 2.311374 4.336748 3.701942 2.786889 2.724795 23 H 2.662786 5.106194 4.534484 3.399268 2.625876 24 H 3.288661 4.932916 4.347949 3.688595 3.775729 25 C 2.697115 4.397323 3.348908 2.392634 3.153310 26 H 3.356841 4.400988 3.288528 2.793587 4.033596 27 H 3.568413 5.472525 4.389509 3.340117 3.770777 28 C 2.335838 3.807504 2.653141 1.494903 2.706741 29 H 3.323815 4.199508 2.894892 2.189120 3.749605 30 H 2.622252 4.520232 3.511113 2.175822 2.530489 6 7 8 9 10 6 H 0.000000 7 C 3.502077 0.000000 8 H 4.110626 1.108353 0.000000 9 H 4.180577 1.108437 1.771622 0.000000 10 C 3.907947 1.541112 2.180234 2.182418 0.000000 11 H 4.977212 2.180788 2.633049 2.397453 1.104191 12 H 4.062802 2.178191 2.390655 3.064738 1.107369 13 C 3.467975 2.537834 3.470807 2.984034 1.535253 14 H 4.330629 3.499233 4.326771 3.917164 2.184351 15 H 3.768418 2.762587 3.827851 2.802433 2.175884 16 C 2.184818 3.010980 3.853857 3.703398 2.508318 17 H 2.620667 3.598357 4.226117 4.462566 2.886124 18 H 2.432742 3.933573 4.859009 4.456512 3.469116 19 C 3.059909 4.119651 4.851200 3.992272 5.082421 20 H 3.489252 5.138167 5.900745 5.041673 5.975454 21 H 2.890133 3.604320 4.512727 3.448033 4.326805 22 C 4.409608 4.471674 5.038595 4.023813 5.673978 23 H 4.988246 5.421457 5.886825 5.037015 6.679279 24 H 5.108972 4.908177 5.581093 4.275568 5.967018 25 C 4.703676 3.754140 4.052760 3.217601 5.163377 26 H 4.934852 3.286303 3.675033 2.491214 4.587264 27 H 5.733037 4.691791 4.839001 4.088529 6.134494 28 C 4.074929 3.188865 3.172166 3.084398 4.706361 29 H 4.659712 2.924200 2.592324 2.795915 4.453607 30 H 4.568816 4.189613 4.042271 4.173648 5.692948 11 12 13 14 15 11 H 0.000000 12 H 1.769564 0.000000 13 C 2.181118 2.170254 0.000000 14 H 2.484016 2.543037 1.103727 0.000000 15 H 2.549990 3.088392 1.106825 1.770423 0.000000 16 C 3.474165 2.723501 1.535838 2.182667 2.176887 17 H 3.840996 2.661307 2.185799 2.453903 3.087287 18 H 4.327098 3.782812 2.180385 2.586151 2.441779 19 C 5.821577 5.781281 4.699961 5.709013 4.230293 20 H 6.739492 6.648107 5.390700 6.319464 4.891357 21 H 5.015202 5.116030 3.768605 4.732105 3.192563 22 C 6.220901 6.465787 5.586899 6.625874 5.001556 23 H 7.269347 7.406840 6.598084 7.644794 6.054110 24 H 6.375297 6.876121 5.763443 6.725923 4.998147 25 C 5.598687 5.906216 5.499728 6.569215 5.048063 26 H 4.846837 5.442839 4.981074 5.993252 4.443206 27 H 6.484835 6.861199 6.559144 7.617453 6.085197 28 C 5.298185 5.192518 5.284679 6.375819 5.153913 29 H 4.898152 4.876729 5.326039 6.366353 5.283000 30 H 6.330142 6.071212 6.262180 7.355322 6.178026 16 17 18 19 20 16 C 0.000000 17 H 1.108769 0.000000 18 H 1.109812 1.769781 0.000000 19 C 4.202441 5.148454 4.158931 0.000000 20 H 4.739200 5.649410 4.457087 1.098680 0.000000 21 H 3.447274 4.487866 3.358613 1.103887 1.773764 22 C 5.407758 6.381193 5.510829 1.576199 2.224385 23 H 6.274336 7.197471 6.329644 2.185698 2.439545 24 H 5.782953 6.831574 5.782028 2.190111 2.618508 25 C 5.536929 6.428462 5.931369 2.657683 3.584635 26 H 5.314695 6.245045 5.753315 3.094054 4.077895 27 H 6.635412 7.511535 7.031879 3.553665 4.338716 28 C 5.126464 5.816684 5.723199 3.109668 4.096033 29 H 5.388284 5.997026 6.136050 4.058869 5.098102 30 H 5.936771 6.549893 6.496942 3.607865 4.428565 21 22 23 24 25 21 H 0.000000 22 C 2.220884 0.000000 23 H 3.092902 1.105616 0.000000 24 H 2.461718 1.103132 1.771446 0.000000 25 C 3.048167 1.556771 2.180554 2.177732 0.000000 26 H 3.095121 2.171749 3.042253 2.352577 1.105538 27 H 4.056862 2.174615 2.360852 2.616417 1.103529 28 C 3.522664 2.682242 3.130483 3.572340 1.578694 29 H 4.277706 3.586185 4.113683 4.324009 2.216369 30 H 4.259412 3.116540 3.183155 4.107959 2.217593 26 27 28 29 30 26 H 0.000000 27 H 1.774213 0.000000 28 C 2.180537 2.187403 0.000000 29 H 2.395461 2.633098 1.100191 0.000000 30 H 3.073648 2.420718 1.104446 1.772609 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7277308 0.6431814 0.5724138 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4151400506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000090 0.000370 -0.000002 Rot= 1.000000 -0.000072 -0.000036 -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) = 0.729806870618E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=8.80D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.42D-06 Max=3.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.25D-07 Max=4.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=8.04D-08 Max=6.96D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-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 -0.002560947 0.000181989 -0.001068978 2 6 0.000662514 -0.001653998 0.001560584 3 6 -0.000226519 -0.002114047 0.000689043 4 6 -0.000187910 -0.001332174 -0.000237697 5 1 -0.000274769 0.000211990 -0.000062892 6 1 0.000046036 -0.000249345 0.000303684 7 6 -0.001437839 -0.001222445 0.000450078 8 1 -0.000229032 -0.000116560 0.000036341 9 1 -0.000145734 -0.000166404 0.000041031 10 6 -0.001050621 0.001167086 0.000467046 11 1 -0.000209054 0.000108265 0.000078023 12 1 -0.000108223 0.000242589 0.000061879 13 6 0.001603291 0.001270174 -0.000393388 14 1 0.000165685 0.000240183 -0.000087693 15 1 0.000203919 -0.000024585 -0.000019443 16 6 0.002611255 0.001289559 -0.000772523 17 1 0.000092276 0.000385619 -0.000162745 18 1 0.000543875 0.000092203 -0.000162139 19 6 -0.002904462 -0.001003913 -0.001622997 20 1 -0.000467656 0.000007799 -0.000207202 21 1 -0.000206178 -0.000350050 -0.000214230 22 6 0.000183892 0.001099828 0.000677027 23 1 -0.000083390 0.000223352 0.000265790 24 1 0.000226029 0.000108995 0.000053632 25 6 0.001436797 0.000882448 0.000165052 26 1 0.000147387 0.000044103 0.000005276 27 1 0.000154943 0.000135520 0.000009479 28 6 0.001619824 0.000404156 0.000096244 29 1 0.000269498 -0.000028860 0.000024451 30 1 0.000125113 0.000166522 0.000027267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904462 RMS 0.000826994 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 = 0.000000015 at pt 13 Maximum DWI gradient std dev = 0.004209851 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.45884 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529818 -0.970899 -0.914562 2 6 0 1.212569 -0.902074 -0.808370 3 6 0 0.546228 0.253228 -0.559674 4 6 0 -0.864099 0.244433 -0.914318 5 1 0 -2.347232 -1.181967 -1.592921 6 1 0 0.775976 -1.688722 -1.425061 7 6 0 1.200395 1.433134 0.104544 8 1 0 1.124340 2.316938 -0.559978 9 1 0 0.641389 1.692226 1.026044 10 6 0 2.679196 1.168414 0.447616 11 1 0 3.022369 1.885702 1.213809 12 1 0 3.305495 1.347419 -0.447915 13 6 0 2.886601 -0.272978 0.933587 14 1 0 3.928936 -0.427062 1.262255 15 1 0 2.247957 -0.467094 1.816488 16 6 0 2.528189 -1.251406 -0.194721 17 1 0 3.323567 -1.259430 -0.967270 18 1 0 2.481277 -2.286655 0.202118 19 6 0 -1.629446 -1.542561 0.458553 20 1 0 -1.991743 -2.578618 0.508468 21 1 0 -0.694016 -1.493812 1.042628 22 6 0 -2.697598 -0.535522 1.032918 23 1 0 -3.688793 -0.835048 0.645453 24 1 0 -2.736152 -0.658317 2.128544 25 6 0 -2.466280 0.969361 0.707391 26 1 0 -1.779082 1.383868 1.467743 27 1 0 -3.426212 1.502145 0.819156 28 6 0 -1.871906 1.329812 -0.710082 29 1 0 -1.446272 2.344272 -0.700372 30 1 0 -2.670747 1.321660 -1.472644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745306 0.000000 3 C 2.436063 1.356681 0.000000 4 C 1.385718 2.374501 1.454260 0.000000 5 H 1.082999 3.655961 3.391091 2.166750 0.000000 6 H 2.468312 1.090751 2.138422 2.586077 3.168502 7 C 3.777832 2.507341 1.503761 2.590989 4.722902 8 H 4.240301 3.229786 2.143154 2.893911 5.035983 9 H 3.946179 3.228269 2.143426 2.850895 4.904266 10 C 4.914060 2.831151 2.530168 3.906859 5.912111 11 H 5.780358 3.890537 3.455645 4.725179 6.791240 12 H 5.382621 3.093620 2.970403 4.338158 6.297789 13 C 4.838130 2.496510 2.825609 4.213101 5.882390 14 H 5.901888 3.448445 3.901914 5.306746 6.936295 15 H 4.688713 2.855016 3.010131 4.201007 5.766357 16 C 4.130893 1.493136 2.515012 3.776635 5.072428 17 H 4.862240 2.146919 3.188711 4.449826 5.705734 18 H 4.366586 2.132550 3.282644 4.341011 5.268492 19 C 1.490694 3.176849 2.999200 2.379890 2.203132 20 H 2.196167 3.848699 3.949884 3.356414 2.548105 21 H 2.191482 2.722391 2.675393 2.622986 3.126738 22 C 2.312129 4.337524 3.698769 2.785996 2.726844 23 H 2.667072 5.112871 4.535646 3.402508 2.632575 24 H 3.288380 4.927198 4.339522 3.684908 3.778197 25 C 2.696720 4.397015 3.345670 2.392163 3.151796 26 H 3.358934 4.399568 3.285702 2.794588 4.034101 27 H 3.566235 5.472422 4.386485 3.339340 3.766533 28 C 2.334974 3.808538 2.651232 1.495137 2.704509 29 H 3.323133 4.197602 2.891767 2.189525 3.747364 30 H 2.620878 4.523981 3.510554 2.176264 2.527306 6 7 8 9 10 6 H 0.000000 7 C 3.502258 0.000000 8 H 4.112790 1.108370 0.000000 9 H 4.178139 1.108503 1.771714 0.000000 10 C 3.910549 1.540983 2.179892 2.182113 0.000000 11 H 4.978597 2.180567 2.633400 2.396196 1.104229 12 H 4.070803 2.178073 2.389552 3.064132 1.107370 13 C 3.467318 2.537995 3.470442 2.985223 1.535186 14 H 4.330660 3.499365 4.326179 3.918564 2.184268 15 H 3.763874 2.763874 3.828960 2.805089 2.175928 16 C 2.185232 3.009876 3.851919 3.703411 2.508172 17 H 2.623754 3.592568 4.218162 4.458660 2.882974 18 H 2.431726 3.935354 4.859541 4.460442 3.469430 19 C 3.058663 4.121660 4.849378 3.992816 5.090569 20 H 3.491520 5.142670 5.900679 5.043945 5.988458 21 H 2.878950 3.610513 4.516257 3.454623 4.338207 22 C 4.408770 4.464508 5.028027 4.013944 5.670617 23 H 4.994992 5.416770 5.878293 5.028165 6.678644 24 H 5.101459 4.895625 5.566299 4.260087 5.957219 25 C 4.703720 3.744732 4.039151 3.206506 5.155874 26 H 4.933300 3.276892 3.662258 2.479690 4.578572 27 H 5.733805 4.681979 4.824253 4.077292 6.125800 28 C 4.078483 3.180146 3.158234 3.076058 4.698814 29 H 4.661395 2.912544 2.574588 2.786396 4.440721 30 H 4.576523 4.181590 4.028179 4.165454 5.686192 11 12 13 14 15 11 H 0.000000 12 H 1.769530 0.000000 13 C 2.181022 2.170186 0.000000 14 H 2.484570 2.542075 1.103733 0.000000 15 H 2.549232 3.088424 1.106825 1.770442 0.000000 16 C 3.474135 2.724372 1.535858 2.182753 2.176841 17 H 3.839229 2.658141 2.185700 2.455624 3.087724 18 H 4.327223 3.782641 2.180420 2.584123 2.443651 19 C 5.827759 5.790276 4.715101 5.725895 4.246747 20 H 6.750480 6.662519 5.412480 6.344432 4.913706 21 H 5.026124 5.127416 3.784592 4.749512 3.210640 22 C 6.213941 6.463393 5.591250 6.631388 5.007712 23 H 7.263966 7.408014 6.605661 7.653541 6.062319 24 H 6.361551 6.867504 5.761229 6.725126 4.997528 25 C 5.587612 5.898393 5.499810 6.569373 5.051488 26 H 4.834278 5.433598 4.979865 5.991924 4.445753 27 H 6.472021 6.851662 6.558640 7.616848 6.088412 28 C 5.288128 5.184064 5.283368 6.373891 5.156132 29 H 4.882942 4.861762 5.319174 6.358070 5.280690 30 H 6.320344 6.063514 6.262343 7.354829 6.181559 16 17 18 19 20 16 C 0.000000 17 H 1.108838 0.000000 18 H 1.109695 1.769778 0.000000 19 C 4.218704 5.161925 4.185389 0.000000 20 H 4.762957 5.671911 4.492995 1.098711 0.000000 21 H 3.460115 4.498399 3.378985 1.103879 1.773761 22 C 5.415574 6.385861 5.529688 1.576380 2.224303 23 H 6.287298 7.207924 6.354013 2.185502 2.436962 24 H 5.784687 6.831222 5.795185 2.189876 2.620372 25 C 5.539886 6.426066 5.944348 2.659316 3.585096 26 H 5.316111 6.241261 5.764131 3.099168 4.082491 27 H 6.638138 7.508470 7.045152 3.553679 4.336687 28 C 5.127292 5.810616 5.732465 3.110469 4.095735 29 H 5.383393 5.984084 6.138861 4.060065 5.098400 30 H 5.939924 6.545932 6.509080 3.607990 4.426965 21 22 23 24 25 21 H 0.000000 22 C 2.220981 0.000000 23 H 3.091991 1.105583 0.000000 24 H 2.459184 1.103160 1.771531 0.000000 25 C 3.052954 1.556968 2.180428 2.177578 0.000000 26 H 3.104695 2.171820 3.040847 2.350140 1.105529 27 H 4.060861 2.174548 2.358303 2.618831 1.103548 28 C 3.525942 2.683148 3.134512 3.571747 1.578744 29 H 4.281918 3.586548 4.116822 4.322279 2.216437 30 H 4.261565 3.118924 3.189693 4.110127 2.217763 26 27 28 29 30 26 H 0.000000 27 H 1.774174 0.000000 28 C 2.180473 2.187266 0.000000 29 H 2.394549 2.634066 1.100177 0.000000 30 H 3.073242 2.419845 1.104407 1.772422 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7278432 0.6426493 0.5718766 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3636737924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000090 0.000370 -0.000009 Rot= 1.000000 -0.000073 -0.000036 -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) = 0.725181301937E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.53D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.40D-06 Max=3.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.20D-07 Max=4.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.99D-08 Max=6.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=1.62D-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 -0.002414639 0.000153094 -0.001023640 2 6 0.000629777 -0.001588912 0.001513949 3 6 -0.000224347 -0.002031269 0.000691321 4 6 -0.000171496 -0.001294006 -0.000204489 5 1 -0.000254289 0.000199878 -0.000064488 6 1 0.000046838 -0.000237470 0.000290766 7 6 -0.001389019 -0.001176635 0.000454608 8 1 -0.000222328 -0.000112460 0.000037485 9 1 -0.000138938 -0.000161062 0.000042403 10 6 -0.001020419 0.001132312 0.000435718 11 1 -0.000201107 0.000103428 0.000074062 12 1 -0.000107930 0.000235595 0.000057948 13 6 0.001561220 0.001244683 -0.000413216 14 1 0.000161530 0.000233888 -0.000092395 15 1 0.000203222 -0.000021193 -0.000018989 16 6 0.002471616 0.001250853 -0.000746550 17 1 0.000080350 0.000367089 -0.000156478 18 1 0.000517692 0.000094490 -0.000155562 19 6 -0.002846343 -0.000961288 -0.001556359 20 1 -0.000456620 0.000012085 -0.000199497 21 1 -0.000208148 -0.000338893 -0.000203469 22 6 0.000150962 0.001063350 0.000608281 23 1 -0.000079078 0.000220553 0.000246794 24 1 0.000209301 0.000100817 0.000046093 25 6 0.001437845 0.000847286 0.000174787 26 1 0.000151566 0.000035962 0.000004959 27 1 0.000157762 0.000135436 0.000015400 28 6 0.001574716 0.000366612 0.000092884 29 1 0.000258957 -0.000029718 0.000020159 30 1 0.000121348 0.000155495 0.000027516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846343 RMS 0.000797431 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 = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.004311763 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.63722 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537205 -0.970486 -0.917719 2 6 0 1.214444 -0.906919 -0.803685 3 6 0 0.545538 0.246950 -0.557495 4 6 0 -0.864573 0.240444 -0.914917 5 1 0 -2.356762 -1.174796 -1.595640 6 1 0 0.777459 -1.697716 -1.414666 7 6 0 1.196082 1.429496 0.105987 8 1 0 1.116099 2.312911 -0.558621 9 1 0 0.636247 1.686308 1.027702 10 6 0 2.676033 1.171932 0.448937 11 1 0 3.015043 1.889660 1.216625 12 1 0 3.301641 1.356174 -0.446015 13 6 0 2.891453 -0.269105 0.932257 14 1 0 3.935161 -0.418480 1.258758 15 1 0 2.255402 -0.467905 1.815987 16 6 0 2.535766 -1.247474 -0.196990 17 1 0 3.327215 -1.245974 -0.973702 18 1 0 2.500205 -2.284181 0.196891 19 6 0 -1.638311 -1.545510 0.453724 20 1 0 -2.008857 -2.578800 0.501099 21 1 0 -0.701092 -1.506295 1.035627 22 6 0 -2.697163 -0.532192 1.034730 23 1 0 -3.692382 -0.827002 0.654117 24 1 0 -2.728653 -0.654646 2.130647 25 6 0 -2.461752 0.971978 0.707959 26 1 0 -1.773308 1.385088 1.467937 27 1 0 -3.420308 1.507244 0.819843 28 6 0 -1.867029 1.330912 -0.709792 29 1 0 -1.436667 2.343355 -0.699676 30 1 0 -2.666443 1.327291 -1.471731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754745 0.000000 3 C 2.439207 1.356267 0.000000 4 C 1.385205 2.377210 1.454718 0.000000 5 H 1.083048 3.667760 3.394473 2.166313 0.000000 6 H 2.476589 1.090695 2.137816 2.588916 3.182693 7 C 3.778723 2.507324 1.503938 2.588897 4.722347 8 H 4.236705 3.230640 2.143301 2.888794 5.029937 9 H 3.945518 3.226936 2.143089 2.848992 4.901626 10 C 4.920272 2.833183 2.531306 3.906874 5.917470 11 H 5.784360 3.891615 3.456075 4.723855 6.793821 12 H 5.389832 3.099341 2.973031 4.338441 6.304361 13 C 4.850501 2.496530 2.826480 4.216565 5.895277 14 H 5.915112 3.448847 3.902706 5.310037 6.950388 15 H 4.702085 2.852895 3.011323 4.206405 5.780220 16 C 4.145512 1.493301 2.514811 3.780427 5.089040 17 H 4.872537 2.146548 3.184302 4.447919 5.718345 18 H 4.389628 2.133351 3.285795 4.351044 5.294717 19 C 1.490547 3.182309 3.000779 2.379387 2.203064 20 H 2.195945 3.858409 3.953532 3.355984 2.547269 21 H 2.191286 2.722425 2.676937 2.623442 3.126451 22 C 2.312933 4.338301 3.695585 2.785045 2.729039 23 H 2.671337 5.119425 4.536666 3.405556 2.639365 24 H 3.288135 4.921581 4.331201 3.681228 3.780750 25 C 2.696439 4.396560 3.342279 2.391620 3.150592 26 H 3.360926 4.397752 3.282495 2.795353 4.034714 27 H 3.564315 5.472198 4.383301 3.338555 3.762847 28 C 2.334191 3.809485 2.649272 1.495364 2.702431 29 H 3.322528 4.195651 2.888644 2.189944 3.745225 30 H 2.619521 4.527611 3.509955 2.176698 2.524222 6 7 8 9 10 6 H 0.000000 7 C 3.502440 0.000000 8 H 4.114927 1.108388 0.000000 9 H 4.175731 1.108570 1.771810 0.000000 10 C 3.913117 1.540847 2.179542 2.181806 0.000000 11 H 4.979935 2.180341 2.633748 2.394935 1.104268 12 H 4.078729 2.177949 2.388435 3.063520 1.107371 13 C 3.466692 2.538159 3.470073 2.986419 1.535119 14 H 4.330673 3.499493 4.325560 3.919993 2.184175 15 H 3.759504 2.765211 3.830106 2.807791 2.175965 16 C 2.185658 3.008773 3.850009 3.703392 2.508071 17 H 2.626743 3.586865 4.210344 4.454796 2.879967 18 H 2.430826 3.937054 4.860021 4.464232 3.469749 19 C 3.057777 4.123756 4.847580 3.993459 5.098831 20 H 3.494284 5.147250 5.900610 5.046289 6.001576 21 H 2.868221 3.616956 4.519972 3.461395 4.349952 22 C 4.408059 4.457369 5.017404 4.004175 5.667312 23 H 5.001748 5.411959 5.869521 5.019295 6.677915 24 H 5.094120 4.883281 5.551637 4.244892 5.947703 25 C 4.703753 3.735162 4.025338 3.195325 5.148195 26 H 4.931480 3.267132 3.649173 2.467893 4.569511 27 H 5.734636 4.671904 4.809184 4.065822 6.116811 28 C 4.082003 3.171413 3.144237 3.067831 4.691198 29 H 4.663027 2.900965 2.556841 2.777143 4.427849 30 H 4.584145 4.173576 4.014080 4.157382 5.679362 11 12 13 14 15 11 H 0.000000 12 H 1.769497 0.000000 13 C 2.180919 2.170120 0.000000 14 H 2.485136 2.541061 1.103740 0.000000 15 H 2.548412 3.088452 1.106824 1.770463 0.000000 16 C 3.474136 2.725355 1.535877 2.182828 2.176788 17 H 3.837602 2.655237 2.185599 2.457279 3.088129 18 H 4.327339 3.782567 2.180452 2.582150 2.445456 19 C 5.834048 5.799348 4.730430 5.742985 4.263566 20 H 6.761560 6.677009 5.434485 6.369646 4.936468 21 H 5.037354 5.139151 3.801013 4.767387 3.229253 22 C 6.207072 6.460974 5.595743 6.637081 5.014219 23 H 7.258527 7.408975 6.613281 7.662368 6.070834 24 H 6.348147 6.859084 5.759372 6.724759 4.997468 25 C 5.576393 5.890328 5.499763 6.569417 5.054951 26 H 4.821416 5.423943 4.978282 5.990261 4.448058 27 H 6.458902 6.841770 6.557924 7.616034 6.091568 28 C 5.278059 5.175458 5.282000 6.371889 5.158463 29 H 4.867830 4.846694 5.312323 6.349782 5.278553 30 H 6.310531 6.055655 6.262415 7.354214 6.185174 16 17 18 19 20 16 C 0.000000 17 H 1.108908 0.000000 18 H 1.109580 1.769776 0.000000 19 C 4.234994 5.175299 4.211760 0.000000 20 H 4.786790 5.694307 4.528906 1.098744 0.000000 21 H 3.473266 4.509149 3.399542 1.103870 1.773763 22 C 5.423311 6.390338 5.548340 1.576562 2.224215 23 H 6.300079 7.218038 6.378131 2.185318 2.434433 24 H 5.786488 6.830826 5.808249 2.189646 2.622194 25 C 5.542570 6.423351 5.956910 2.660909 3.585517 26 H 5.316999 6.236940 5.774253 3.104070 4.086890 27 H 6.640575 7.505070 7.058006 3.553711 4.334691 28 C 5.127927 5.804323 5.741402 3.111251 4.095390 29 H 5.378380 5.971009 6.141408 4.061313 5.098713 30 H 5.942841 6.541687 6.520835 3.607966 4.425159 21 22 23 24 25 21 H 0.000000 22 C 2.221076 0.000000 23 H 3.091084 1.105549 0.000000 24 H 2.456701 1.103186 1.771615 0.000000 25 C 3.057634 1.557153 2.180293 2.177425 0.000000 26 H 3.113942 2.171898 3.039488 2.347846 1.105523 27 H 4.064741 2.174492 2.355885 2.621137 1.103566 28 C 3.529255 2.683959 3.138272 3.571124 1.578780 29 H 4.286275 3.586891 4.119730 4.320644 2.216509 30 H 4.263644 3.121053 3.195742 4.112065 2.217926 26 27 28 29 30 26 H 0.000000 27 H 1.774136 0.000000 28 C 2.180418 2.187133 0.000000 29 H 2.393773 2.634929 1.100162 0.000000 30 H 3.072894 2.419092 1.104367 1.772231 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7279938 0.6421329 0.5713429 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3140861206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000090 0.000369 -0.000016 Rot= 1.000000 -0.000074 -0.000036 -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) = 0.720727399241E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=8.79D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.38D-06 Max=3.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=4.16D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.95D-08 Max=6.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-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 -0.002275379 0.000128311 -0.000978185 2 6 0.000599936 -0.001521889 0.001465196 3 6 -0.000220863 -0.001947847 0.000690450 4 6 -0.000156163 -0.001254134 -0.000174602 5 1 -0.000235142 0.000188429 -0.000065471 6 1 0.000047569 -0.000225645 0.000277854 7 6 -0.001338082 -0.001131694 0.000459539 8 1 -0.000215467 -0.000108255 0.000038900 9 1 -0.000131940 -0.000156004 0.000043880 10 6 -0.000986895 0.001095575 0.000403914 11 1 -0.000192674 0.000098687 0.000069817 12 1 -0.000107366 0.000228047 0.000053832 13 6 0.001519497 0.001217566 -0.000429494 14 1 0.000157273 0.000227378 -0.000096448 15 1 0.000202183 -0.000017774 -0.000018459 16 6 0.002335673 0.001210377 -0.000718591 17 1 0.000069352 0.000348378 -0.000149954 18 1 0.000491538 0.000096192 -0.000148733 19 6 -0.002782737 -0.000916851 -0.001489391 20 1 -0.000444462 0.000016165 -0.000191651 21 1 -0.000209267 -0.000326955 -0.000192934 22 6 0.000117546 0.001025075 0.000542901 23 1 -0.000074984 0.000217062 0.000228274 24 1 0.000192738 0.000092843 0.000039109 25 6 0.001433035 0.000810215 0.000182974 26 1 0.000154981 0.000027955 0.000004477 27 1 0.000159967 0.000134829 0.000020986 28 6 0.001525023 0.000329783 0.000088251 29 1 0.000247967 -0.000030392 0.000015966 30 1 0.000117143 0.000144571 0.000027591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782737 RMS 0.000767669 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 = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.004419151 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.81560 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544445 -0.970132 -0.920855 2 6 0 1.216299 -0.911739 -0.798975 3 6 0 0.544831 0.240694 -0.555234 4 6 0 -0.865017 0.236428 -0.915448 5 1 0 -2.365940 -1.167764 -1.598485 6 1 0 0.779034 -1.706604 -1.404347 7 6 0 1.191764 1.425857 0.107504 8 1 0 1.107795 2.308891 -0.557151 9 1 0 0.631173 1.680342 1.029487 10 6 0 2.672857 1.175469 0.450207 11 1 0 3.007757 1.893595 1.219383 12 1 0 3.297664 1.364982 -0.444205 13 6 0 2.896363 -0.265168 0.930825 14 1 0 3.941480 -0.409811 1.254976 15 1 0 2.263096 -0.468621 1.815494 16 6 0 2.543209 -1.243520 -0.199256 17 1 0 3.330582 -1.232699 -0.980126 18 1 0 2.518892 -2.281532 0.191715 19 6 0 -1.647318 -1.548429 0.448921 20 1 0 -2.026179 -2.578851 0.493741 21 1 0 -0.708475 -1.518811 1.028749 22 6 0 -2.696821 -0.528857 1.036407 23 1 0 -3.695949 -0.818774 0.662429 24 1 0 -2.721489 -0.651131 2.132545 25 6 0 -2.457066 0.974576 0.708575 26 1 0 -1.767177 1.386053 1.468122 27 1 0 -3.414103 1.512522 0.820769 28 6 0 -1.862124 1.331937 -0.709508 29 1 0 -1.427113 2.342372 -0.699113 30 1 0 -2.662131 1.332727 -1.470777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.764050 0.000000 3 C 2.442305 1.355869 0.000000 4 C 1.384716 2.379860 1.455144 0.000000 5 H 1.083095 3.679294 3.397751 2.165886 0.000000 6 H 2.484896 1.090636 2.137244 2.591776 3.196701 7 C 3.779567 2.507322 1.504113 2.586797 4.721708 8 H 4.233043 3.231519 2.143449 2.883655 5.023778 9 H 3.944891 3.225606 2.142752 2.847147 4.899044 10 C 4.926364 2.835217 2.532432 3.906836 5.922614 11 H 5.788272 3.892684 3.456495 4.722509 6.796243 12 H 5.396848 3.105060 2.975641 4.338619 6.310592 13 C 4.862764 2.496573 2.827361 4.219989 5.907954 14 H 5.928201 3.449240 3.903491 5.313264 6.964214 15 H 4.715558 2.850892 3.012626 4.211915 5.794137 16 C 4.159851 1.493463 2.514583 3.784070 5.105225 17 H 4.882453 2.146165 3.179910 4.445849 5.730353 18 H 4.412289 2.134139 3.288841 4.360823 5.320421 19 C 1.490401 3.187934 3.002467 2.378910 2.202996 20 H 2.195706 3.868338 3.957306 3.355578 2.546372 21 H 2.191084 2.722842 2.678738 2.623980 3.126145 22 C 2.313778 4.339094 3.692403 2.784045 2.731362 23 H 2.675568 5.125868 4.537553 3.408419 2.646214 24 H 3.287924 4.916086 4.323003 3.677568 3.783372 25 C 2.696258 4.395964 3.338739 2.391010 3.149674 26 H 3.362801 4.395532 3.278902 2.795878 4.035415 27 H 3.562646 5.471858 4.379964 3.337768 3.759702 28 C 2.333476 3.810352 2.647272 1.495584 2.700484 29 H 3.321990 4.193667 2.885536 2.190377 3.743169 30 H 2.618167 4.531133 3.509325 2.177126 2.521209 6 7 8 9 10 6 H 0.000000 7 C 3.502621 0.000000 8 H 4.117042 1.108407 0.000000 9 H 4.173346 1.108637 1.771909 0.000000 10 C 3.915646 1.540707 2.179183 2.181499 0.000000 11 H 4.981225 2.180111 2.634084 2.393676 1.104307 12 H 4.086564 2.177821 2.387310 3.062906 1.107371 13 C 3.466100 2.538323 3.469702 2.987612 1.535052 14 H 4.330673 3.499615 4.324918 3.921442 2.184072 15 H 3.755318 2.766592 3.831284 2.810519 2.175993 16 C 2.186093 3.007671 3.848134 3.703331 2.508011 17 H 2.629629 3.581258 4.202685 4.450973 2.877104 18 H 2.430033 3.938667 4.860451 4.467862 3.470069 19 C 3.057254 4.125934 4.845797 3.994189 5.107205 20 H 3.497537 5.151895 5.900524 5.048690 6.014795 21 H 2.857955 3.623626 4.523850 3.468319 4.362025 22 C 4.407486 4.450265 5.006730 3.994516 5.664081 23 H 5.008520 5.407036 5.860513 5.010419 6.677105 24 H 5.086972 4.871161 5.537112 4.229994 5.938493 25 C 4.703776 3.725439 4.011320 3.184071 5.140352 26 H 4.929380 3.257022 3.635769 2.455828 4.560088 27 H 5.735530 4.661573 4.793790 4.054132 6.107537 28 C 4.085493 3.162682 3.130187 3.059742 4.683533 29 H 4.664617 2.889489 2.539101 2.768192 4.415015 30 H 4.591685 4.165591 3.999994 4.149459 5.672478 11 12 13 14 15 11 H 0.000000 12 H 1.769465 0.000000 13 C 2.180810 2.170055 0.000000 14 H 2.485716 2.540001 1.103750 0.000000 15 H 2.547535 3.088474 1.106825 1.770484 0.000000 16 C 3.474167 2.726442 1.535895 2.182893 2.176729 17 H 3.836114 2.652591 2.185497 2.458866 3.088500 18 H 4.327444 3.782584 2.180480 2.580236 2.447189 19 C 5.840451 5.808484 4.745949 5.760281 4.280753 20 H 6.772727 6.691551 5.456701 6.395089 4.959634 21 H 5.048884 5.151214 3.817862 4.785722 3.248399 22 C 6.200320 6.458536 5.600392 6.642965 5.021093 23 H 7.253055 7.409726 6.620958 7.671289 6.079669 24 H 6.335121 6.850880 5.757896 6.724843 4.997991 25 C 5.565052 5.882026 5.499596 6.569358 5.058459 26 H 4.808270 5.413875 4.976326 5.988265 4.450121 27 H 6.445494 6.831525 6.557002 7.615017 6.094668 28 C 5.268000 5.166710 5.280591 6.369827 5.160919 29 H 4.852845 4.831541 5.305508 6.341511 5.276606 30 H 6.300727 6.047648 6.262413 7.353492 6.188884 16 17 18 19 20 16 C 0.000000 17 H 1.108978 0.000000 18 H 1.109467 1.769775 0.000000 19 C 4.251308 5.188579 4.238031 0.000000 20 H 4.810681 5.716581 4.564788 1.098778 0.000000 21 H 3.486722 4.520113 3.420273 1.103859 1.773770 22 C 5.430978 6.394638 5.566780 1.576745 2.224123 23 H 6.312685 7.227825 6.401990 2.185148 2.431966 24 H 5.788373 6.830411 5.821222 2.189424 2.623974 25 C 5.544984 6.420330 5.969049 2.662455 3.585897 26 H 5.317351 6.232088 5.783665 3.108749 4.091083 27 H 6.642723 7.501349 7.070430 3.553761 4.332737 28 C 5.128382 5.797827 5.750015 3.112010 4.094995 29 H 5.373261 5.957833 6.143698 4.062610 5.099040 30 H 5.945535 6.537183 6.532209 3.607790 4.423145 21 22 23 24 25 21 H 0.000000 22 C 2.221168 0.000000 23 H 3.090184 1.105516 0.000000 24 H 2.454273 1.103212 1.771698 0.000000 25 C 3.062198 1.557327 2.180152 2.177276 0.000000 26 H 3.122840 2.171980 3.038184 2.345695 1.105519 27 H 4.068495 2.174447 2.353603 2.623330 1.103582 28 C 3.532592 2.684678 3.141764 3.570480 1.578803 29 H 4.290767 3.587220 4.122408 4.319115 2.216586 30 H 4.265638 3.122927 3.201297 4.113774 2.218084 26 27 28 29 30 26 H 0.000000 27 H 1.774098 0.000000 28 C 2.180370 2.187006 0.000000 29 H 2.393135 2.635682 1.100146 0.000000 30 H 3.072607 2.418464 1.104329 1.772037 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7281876 0.6416292 0.5708110 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2662079688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000089 0.000369 -0.000022 Rot= 1.000000 -0.000074 -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) = 0.716446124782E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.36D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.35D-06 Max=3.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=4.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.92D-08 Max=6.72D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-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 -0.002142077 0.000106971 -0.000932766 2 6 0.000572420 -0.001453414 0.001414601 3 6 -0.000216231 -0.001863894 0.000686711 4 6 -0.000141799 -0.001212651 -0.000147596 5 1 -0.000217150 0.000177543 -0.000065921 6 1 0.000048191 -0.000213897 0.000264953 7 6 -0.001285416 -0.001087494 0.000464784 8 1 -0.000208496 -0.000103949 0.000040567 9 1 -0.000124778 -0.000151210 0.000045442 10 6 -0.000950508 0.001057162 0.000371662 11 1 -0.000183819 0.000094054 0.000065324 12 1 -0.000106550 0.000220005 0.000049550 13 6 0.001477884 0.001188900 -0.000442586 14 1 0.000152900 0.000220669 -0.000099891 15 1 0.000200790 -0.000014347 -0.000017879 16 6 0.002203313 0.001168161 -0.000688941 17 1 0.000059238 0.000329556 -0.000143229 18 1 0.000465494 0.000097309 -0.000141690 19 6 -0.002713947 -0.000870966 -0.001422253 20 1 -0.000431307 0.000020020 -0.000183708 21 1 -0.000209571 -0.000314356 -0.000182603 22 6 0.000083929 0.000985412 0.000480761 23 1 -0.000071092 0.000212942 0.000210237 24 1 0.000176384 0.000085115 0.000032655 25 6 0.001422520 0.000771655 0.000189672 26 1 0.000157596 0.000020145 0.000003857 27 1 0.000161556 0.000133713 0.000026197 28 6 0.001471344 0.000293924 0.000082668 29 1 0.000236617 -0.000030879 0.000011912 30 1 0.000112567 0.000133801 0.000027511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713947 RMS 0.000737713 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004533213 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.99398 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551545 -0.969832 -0.923970 2 6 0 1.218142 -0.916529 -0.794242 3 6 0 0.544111 0.234461 -0.552896 4 6 0 -0.865432 0.232387 -0.915913 5 1 0 -2.374784 -1.160863 -1.601448 6 1 0 0.780704 -1.715382 -1.394105 7 6 0 1.187445 1.422215 0.109104 8 1 0 1.099424 2.304883 -0.555548 9 1 0 0.626178 1.674313 1.031413 10 6 0 2.669676 1.179024 0.451419 11 1 0 3.000529 1.897509 1.222068 12 1 0 3.293559 1.373830 -0.442501 13 6 0 2.901339 -0.261166 0.929292 14 1 0 3.947896 -0.401055 1.250909 15 1 0 2.271046 -0.469233 1.815013 16 6 0 2.550521 -1.239549 -0.201514 17 1 0 3.333679 -1.219620 -0.986534 18 1 0 2.537327 -2.278715 0.186601 19 6 0 -1.656462 -1.551312 0.444144 20 1 0 -2.043689 -2.578766 0.486397 21 1 0 -0.716161 -1.531338 1.021996 22 6 0 -2.696581 -0.525520 1.037950 23 1 0 -3.699500 -0.810369 0.670380 24 1 0 -2.714678 -0.647774 2.134242 25 6 0 -2.452227 0.977150 0.709236 26 1 0 -1.760688 1.386752 1.468295 27 1 0 -3.407596 1.517975 0.821940 28 6 0 -1.857202 1.332886 -0.709232 29 1 0 -1.417626 2.341323 -0.698687 30 1 0 -2.657824 1.337959 -1.469782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.773236 0.000000 3 C 2.445361 1.355487 0.000000 4 C 1.384249 2.382456 1.455541 0.000000 5 H 1.083140 3.690583 3.400933 2.165467 0.000000 6 H 2.493243 1.090575 2.136703 2.594656 3.210544 7 C 3.780370 2.507330 1.504288 2.584696 4.720991 8 H 4.229317 3.232424 2.143600 2.878499 5.017511 9 H 3.944300 3.224268 2.142416 2.845370 4.896525 10 C 4.932341 2.837247 2.533550 3.906752 5.927556 11 H 5.792107 3.893742 3.456908 4.721149 6.798520 12 H 5.403665 3.110759 2.978223 4.338689 6.316482 13 C 4.874932 2.496643 2.828259 4.223381 5.920437 14 H 5.941167 3.449626 3.904273 5.316437 6.977789 15 H 4.729146 2.849016 3.014047 4.217549 5.808123 16 C 4.173923 1.493621 2.514330 3.787572 5.121000 17 H 4.892006 2.145772 3.175544 4.443630 5.741788 18 H 4.434571 2.134913 3.291781 4.370348 5.345611 19 C 1.490256 3.193728 3.004263 2.378459 2.202927 20 H 2.195452 3.878480 3.961198 3.355197 2.545422 21 H 2.190877 2.723644 2.680787 2.624595 3.125819 22 C 2.314660 4.339916 3.689234 2.783004 2.733795 23 H 2.679756 5.132212 4.538316 3.411101 2.653097 24 H 3.287744 4.910735 4.314946 3.673941 3.786049 25 C 2.696169 4.395233 3.335057 2.390334 3.149025 26 H 3.364544 4.392904 3.274918 2.796156 4.036183 27 H 3.561223 5.471408 4.376479 3.336985 3.757084 28 C 2.332819 3.811146 2.645238 1.495801 2.698652 29 H 3.321511 4.191659 2.882453 2.190825 3.741181 30 H 2.616804 4.534554 3.508672 2.177551 2.518245 6 7 8 9 10 6 H 0.000000 7 C 3.502798 0.000000 8 H 4.119137 1.108428 0.000000 9 H 4.170978 1.108706 1.772012 0.000000 10 C 3.918132 1.540562 2.178815 2.181190 0.000000 11 H 4.982466 2.179878 2.634402 2.392427 1.104348 12 H 4.094291 2.177688 2.386183 3.062293 1.107372 13 C 3.465546 2.538486 3.469331 2.988790 1.534984 14 H 4.330665 3.499732 4.324255 3.922900 2.183959 15 H 3.751325 2.768012 3.832489 2.813256 2.176015 16 C 2.186537 3.006567 3.846299 3.703215 2.507989 17 H 2.632408 3.575756 4.195207 4.447193 2.874387 18 H 2.429341 3.940186 4.860835 4.471312 3.470389 19 C 3.057099 4.128186 4.844020 3.994995 5.115687 20 H 3.501274 5.156590 5.900409 5.051130 6.028102 21 H 2.848161 3.630504 4.527867 3.475365 4.374415 22 C 4.407060 4.443206 4.996005 3.984976 5.660937 23 H 5.015315 5.402009 5.851271 5.001548 6.676230 24 H 5.080031 4.859280 5.522728 4.215405 5.929616 25 C 4.703788 3.715569 3.997096 3.172760 5.132359 26 H 4.926991 3.246559 3.622036 2.443499 4.550310 27 H 5.736490 4.650990 4.778067 4.042234 6.097984 28 C 4.088953 3.153970 3.116092 3.051818 4.675833 29 H 4.666168 2.878138 2.521380 2.759580 4.402241 30 H 4.599141 4.157652 3.985934 4.141712 5.665557 11 12 13 14 15 11 H 0.000000 12 H 1.769434 0.000000 13 C 2.180696 2.169992 0.000000 14 H 2.486309 2.538899 1.103761 0.000000 15 H 2.546605 3.088492 1.106825 1.770505 0.000000 16 C 3.474223 2.727623 1.535912 2.182948 2.176665 17 H 3.834763 2.650201 2.185393 2.460378 3.088840 18 H 4.327539 3.782689 2.180504 2.578384 2.448847 19 C 5.846973 5.817671 4.761659 5.777784 4.298312 20 H 6.783980 6.706123 5.479117 6.420748 4.983200 21 H 5.060712 5.163584 3.835132 4.804516 3.268080 22 C 6.193709 6.456086 5.605212 6.649054 5.028351 23 H 7.247576 7.410271 6.628706 7.680315 6.088841 24 H 6.322509 6.842909 5.756823 6.725403 4.999122 25 C 5.553612 5.873492 5.499320 6.569203 5.062022 26 H 4.794861 5.403399 4.973998 5.985937 4.451940 27 H 6.431813 6.820929 6.555877 7.613800 6.097718 28 C 5.257972 5.157825 5.279155 6.367721 5.163514 29 H 4.838012 4.816320 5.298747 6.333276 5.274866 30 H 6.290954 6.039499 6.262352 7.352678 6.192703 16 17 18 19 20 16 C 0.000000 17 H 1.109049 0.000000 18 H 1.109357 1.769775 0.000000 19 C 4.267643 5.201765 4.264189 0.000000 20 H 4.834614 5.738718 4.600610 1.098814 0.000000 21 H 3.500475 4.531287 3.441168 1.103847 1.773782 22 C 5.438583 6.398777 5.585005 1.576929 2.224028 23 H 6.325121 7.237296 6.425581 2.184991 2.429565 24 H 5.790360 6.829998 5.834109 2.189209 2.625710 25 C 5.547135 6.417019 5.980756 2.663951 3.586237 26 H 5.317165 6.226711 5.792350 3.113193 4.095063 27 H 6.644588 7.497319 7.082416 3.553833 4.330833 28 C 5.128666 5.791151 5.758304 3.112743 4.094548 29 H 5.368055 5.944583 6.145742 4.063953 5.099378 30 H 5.948017 6.532446 6.543205 3.607455 4.420920 21 22 23 24 25 21 H 0.000000 22 C 2.221258 0.000000 23 H 3.089295 1.105484 0.000000 24 H 2.451907 1.103236 1.771780 0.000000 25 C 3.066635 1.557491 2.180006 2.177131 0.000000 26 H 3.131368 2.172067 3.036940 2.343688 1.105517 27 H 4.072119 2.174413 2.351460 2.625403 1.103596 28 C 3.535944 2.685307 3.144986 3.569821 1.578814 29 H 4.295382 3.587537 4.124859 4.317700 2.216667 30 H 4.267538 3.124544 3.206353 4.115259 2.218237 26 27 28 29 30 26 H 0.000000 27 H 1.774063 0.000000 28 C 2.180330 2.186885 0.000000 29 H 2.392636 2.636321 1.100129 0.000000 30 H 3.072381 2.417965 1.104290 1.771840 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7284294 0.6411354 0.5702796 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2198842275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000089 0.000368 -0.000028 Rot= 1.000000 -0.000075 -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) = 0.712338314311E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.34D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=3.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.90D-08 Max=6.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-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 -0.002013929 0.000088601 -0.000887383 2 6 0.000546738 -0.001383888 0.001362397 3 6 -0.000210596 -0.001779573 0.000680382 4 6 -0.000128247 -0.001169618 -0.000123166 5 1 -0.000200172 0.000167112 -0.000065931 6 1 0.000048690 -0.000202233 0.000252074 7 6 -0.001231374 -0.001043916 0.000470276 8 1 -0.000201454 -0.000099550 0.000042464 9 1 -0.000117487 -0.000146652 0.000047069 10 6 -0.000911670 0.001017333 0.000339005 11 1 -0.000174599 0.000089539 0.000060610 12 1 -0.000105506 0.000211527 0.000045115 13 6 0.001436176 0.001158746 -0.000452812 14 1 0.000148398 0.000213771 -0.000102763 15 1 0.000199034 -0.000010929 -0.000017273 16 6 0.002074446 0.001124245 -0.000657888 17 1 0.000049969 0.000310690 -0.000136356 18 1 0.000439627 0.000097848 -0.000134462 19 6 -0.002640238 -0.000824029 -0.001355065 20 1 -0.000417254 0.000023630 -0.000175691 21 1 -0.000209085 -0.000301197 -0.000172454 22 6 0.000050355 0.000944721 0.000421688 23 1 -0.000067390 0.000208247 0.000192681 24 1 0.000160278 0.000077657 0.000026707 25 6 0.001406458 0.000731981 0.000194924 26 1 0.000159382 0.000012578 0.000003121 27 1 0.000162531 0.000132095 0.000031001 28 6 0.001414235 0.000259210 0.000076408 29 1 0.000225005 -0.000031185 0.000008034 30 1 0.000107678 0.000123240 0.000027286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640238 RMS 0.000707581 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004655037 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 5.17236 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558511 -0.969579 -0.927063 2 6 0 1.219977 -0.921285 -0.789490 3 6 0 0.543380 0.228255 -0.550481 4 6 0 -0.865818 0.228324 -0.916317 5 1 0 -2.383309 -1.154084 -1.604526 6 1 0 0.782472 -1.724046 -1.383947 7 6 0 1.183129 1.418566 0.110795 8 1 0 1.090982 2.300889 -0.553793 9 1 0 0.621271 1.668206 1.033496 10 6 0 2.666497 1.182592 0.452569 11 1 0 2.993377 1.901406 1.224664 12 1 0 3.289325 1.382705 -0.440916 13 6 0 2.906386 -0.257099 0.927659 14 1 0 3.954416 -0.392209 1.246555 15 1 0 2.279261 -0.469733 1.814544 16 6 0 2.557704 -1.235563 -0.203759 17 1 0 3.336515 -1.206754 -0.992918 18 1 0 2.555498 -2.275736 0.181560 19 6 0 -1.665739 -1.554154 0.439396 20 1 0 -2.061372 -2.578543 0.479069 21 1 0 -0.724146 -1.543858 1.015369 22 6 0 -2.696451 -0.522182 1.039357 23 1 0 -3.703044 -0.801796 0.677959 24 1 0 -2.708238 -0.644577 2.135743 25 6 0 -2.447240 0.979694 0.709943 26 1 0 -1.753844 1.387173 1.468451 27 1 0 -3.400788 1.523601 0.823359 28 6 0 -1.852270 1.333756 -0.708968 29 1 0 -1.408219 2.340211 -0.698401 30 1 0 -2.653532 1.342980 -1.468750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.782310 0.000000 3 C 2.448381 1.355120 0.000000 4 C 1.383803 2.385000 1.455911 0.000000 5 H 1.083185 3.701641 3.404025 2.165055 0.000000 6 H 2.501633 1.090511 2.136191 2.597554 3.224234 7 C 3.781134 2.507343 1.504461 2.582599 4.720205 8 H 4.225529 3.233357 2.143756 2.873328 5.011145 9 H 3.943748 3.222916 2.142081 2.843671 4.894076 10 C 4.938210 2.839265 2.534658 3.906626 5.932304 11 H 5.795875 3.894784 3.457319 4.719787 6.800668 12 H 5.410277 3.116421 2.980767 4.338642 6.322030 13 C 4.887016 2.496742 2.829180 4.226748 5.932741 14 H 5.954018 3.450009 3.905058 5.319561 6.991128 15 H 4.742862 2.847275 3.015594 4.223317 5.822193 16 C 4.187737 1.493776 2.514056 3.790938 5.136380 17 H 4.901211 2.145369 3.171214 4.441274 5.752671 18 H 4.456474 2.135672 3.294613 4.379618 5.370291 19 C 1.490113 3.199693 3.006168 2.378036 2.202857 20 H 2.195186 3.888829 3.965202 3.354840 2.544424 21 H 2.190663 2.724835 2.683076 2.625283 3.125475 22 C 2.315572 4.340779 3.686088 2.781930 2.736324 23 H 2.683890 5.138464 4.538964 3.413607 2.659989 24 H 3.287594 4.905550 4.307047 3.670359 3.788771 25 C 2.696162 4.394371 3.331237 2.389597 3.148628 26 H 3.366144 4.389862 3.270538 2.796183 4.037004 27 H 3.560043 5.470851 4.372851 3.336209 3.754982 28 C 2.332211 3.811875 2.643179 1.496015 2.696919 29 H 3.321081 4.189638 2.879406 2.191290 3.739246 30 H 2.615420 4.537880 3.508002 2.177972 2.515310 6 7 8 9 10 6 H 0.000000 7 C 3.502969 0.000000 8 H 4.121218 1.108450 0.000000 9 H 4.168620 1.108776 1.772118 0.000000 10 C 3.920572 1.540413 2.178440 2.180883 0.000000 11 H 4.983658 2.179641 2.634693 2.391196 1.104389 12 H 4.101893 2.177552 2.385061 3.061685 1.107373 13 C 3.465035 2.538647 3.468961 2.989942 1.534916 14 H 4.330653 3.499841 4.323573 3.924355 2.183838 15 H 3.747535 2.769465 3.833715 2.815982 2.176030 16 C 2.186986 3.005461 3.844514 3.703033 2.508002 17 H 2.635076 3.570372 4.187936 4.443456 2.871816 18 H 2.428743 3.941607 4.861177 4.474563 3.470705 19 C 3.057316 4.130507 4.842240 3.995869 5.124277 20 H 3.505488 5.161326 5.900253 5.053597 6.041488 21 H 2.838852 3.637569 4.532001 3.482504 4.387110 22 C 4.406788 4.436200 4.985228 3.975564 5.657896 23 H 5.022137 5.396886 5.841793 4.992697 6.675302 24 H 5.073315 4.847650 5.508488 4.201136 5.921098 25 C 4.703789 3.705559 3.982662 3.161407 5.124228 26 H 4.924303 3.235743 3.607961 2.430913 4.540186 27 H 5.737515 4.640160 4.762008 4.030140 6.088163 28 C 4.092385 3.145291 3.101960 3.044083 4.668113 29 H 4.667686 2.866935 2.503690 2.751343 4.389547 30 H 4.606514 4.149776 3.971916 4.134167 5.658613 11 12 13 14 15 11 H 0.000000 12 H 1.769404 0.000000 13 C 2.180578 2.169930 0.000000 14 H 2.486915 2.537760 1.103774 0.000000 15 H 2.545628 3.088504 1.106826 1.770527 0.000000 16 C 3.474302 2.728890 1.535929 2.182993 2.176597 17 H 3.833545 2.648062 2.185286 2.461814 3.089147 18 H 4.327622 3.782878 2.180523 2.576598 2.450426 19 C 5.853623 5.826899 4.777560 5.795495 4.316251 20 H 6.795317 6.720701 5.501723 6.446611 5.007161 21 H 5.072832 5.176243 3.852817 4.823762 3.288293 22 C 6.187266 6.453628 5.610216 6.655363 5.036007 23 H 7.242116 7.410611 6.636536 7.689458 6.098366 24 H 6.310350 6.835189 5.756180 6.726463 5.000889 25 C 5.542094 5.864731 5.498942 6.568963 5.065648 26 H 4.781211 5.392519 4.971301 5.983283 4.453517 27 H 6.417876 6.809983 6.554557 7.612388 6.100720 28 C 5.247996 5.148811 5.277705 6.365582 5.166259 29 H 4.823358 4.801045 5.292060 6.325095 5.273347 30 H 6.281234 6.031216 6.262245 7.351785 6.196643 16 17 18 19 20 16 C 0.000000 17 H 1.109120 0.000000 18 H 1.109250 1.769776 0.000000 19 C 4.283996 5.214859 4.290222 0.000000 20 H 4.858572 5.760706 4.636345 1.098850 0.000000 21 H 3.514521 4.542667 3.462217 1.103834 1.773799 22 C 5.446136 6.402769 5.603011 1.577113 2.223930 23 H 6.337393 7.246462 6.448896 2.184850 2.427235 24 H 5.792468 6.829612 5.846917 2.189002 2.627399 25 C 5.549025 6.413432 5.992028 2.665394 3.586537 26 H 5.316435 6.220816 5.800295 3.117390 4.098823 27 H 6.646171 7.492994 7.093957 3.553928 4.328990 28 C 5.128792 5.784316 5.766272 3.113447 4.094049 29 H 5.362777 5.931290 6.147548 4.065338 5.099724 30 H 5.950300 6.527497 6.553825 3.606957 4.418483 21 22 23 24 25 21 H 0.000000 22 C 2.221347 0.000000 23 H 3.088420 1.105451 0.000000 24 H 2.449606 1.103259 1.771861 0.000000 25 C 3.070937 1.557643 2.179857 2.176989 0.000000 26 H 3.139508 2.172157 3.035761 2.341827 1.105519 27 H 4.075609 2.174391 2.349462 2.627351 1.103609 28 C 3.539303 2.685849 3.147938 3.569154 1.578815 29 H 4.300111 3.587846 4.127081 4.316408 2.216755 30 H 4.269334 3.125903 3.210903 4.116520 2.218385 26 27 28 29 30 26 H 0.000000 27 H 1.774030 0.000000 28 C 2.180297 2.186773 0.000000 29 H 2.392277 2.636843 1.100112 0.000000 30 H 3.072221 2.417598 1.104252 1.771641 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7287240 0.6406488 0.5697471 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1749731665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000088 0.000366 -0.000034 Rot= 1.000000 -0.000075 -0.000036 -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) = 0.708404649689E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.32D-06 Max=3.09D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.88D-08 Max=6.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.23D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-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 -0.001890248 0.000072699 -0.000842149 2 6 0.000522507 -0.001313643 0.001308795 3 6 -0.000204080 -0.001694977 0.000671712 4 6 -0.000115460 -0.001125189 -0.000100982 5 1 -0.000184099 0.000157079 -0.000065535 6 1 0.000049031 -0.000190678 0.000239222 7 6 -0.001176275 -0.001000849 0.000475945 8 1 -0.000194372 -0.000095066 0.000044567 9 1 -0.000110096 -0.000142309 0.000048745 10 6 -0.000870763 0.000976318 0.000305988 11 1 -0.000165070 0.000085150 0.000055704 12 1 -0.000104249 0.000202660 0.000040544 13 6 0.001394196 0.001127155 -0.000460456 14 1 0.000143756 0.000206698 -0.000105094 15 1 0.000196906 -0.000007538 -0.000016665 16 6 0.001949000 0.001078695 -0.000625677 17 1 0.000041509 0.000291834 -0.000129378 18 1 0.000414001 0.000097815 -0.000127082 19 6 -0.002561835 -0.000776335 -0.001287910 20 1 -0.000402393 0.000026974 -0.000167628 21 1 -0.000207834 -0.000287568 -0.000162471 22 6 0.000017029 0.000903274 0.000365552 23 1 -0.000063862 0.000203027 0.000175605 24 1 0.000144450 0.000070499 0.000021236 25 6 0.001385032 0.000691504 0.000198754 26 1 0.000160316 0.000005296 0.000002288 27 1 0.000162897 0.000129988 0.000035365 28 6 0.001354255 0.000225866 0.000069710 29 1 0.000213210 -0.000031313 0.000004366 30 1 0.000102544 0.000112937 0.000026930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561835 RMS 0.000677296 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 = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.004786017 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 5.35074 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565347 -0.969370 -0.930132 2 6 0 1.221808 -0.926001 -0.784719 3 6 0 0.542641 0.222077 -0.547990 4 6 0 -0.866175 0.224240 -0.916660 5 1 0 -2.391524 -1.147424 -1.607711 6 1 0 0.784340 -1.732592 -1.373876 7 6 0 1.178820 1.414907 0.112585 8 1 0 1.082461 2.296916 -0.551862 9 1 0 0.616463 1.662004 1.035753 10 6 0 2.663326 1.186172 0.453647 11 1 0 2.986320 1.905289 1.227155 12 1 0 3.284958 1.391596 -0.439467 13 6 0 2.911510 -0.252964 0.925925 14 1 0 3.961044 -0.383273 1.241911 15 1 0 2.287749 -0.470113 1.814090 16 6 0 2.564761 -1.231567 -0.205987 17 1 0 3.339100 -1.194118 -0.999273 18 1 0 2.573396 -2.272602 0.176604 19 6 0 -1.675146 -1.556948 0.434679 20 1 0 -2.079211 -2.578178 0.471761 21 1 0 -0.732427 -1.556354 1.008872 22 6 0 -2.696439 -0.518847 1.040626 23 1 0 -3.706587 -0.793060 0.685153 24 1 0 -2.702192 -0.641540 2.137049 25 6 0 -2.442111 0.982204 0.710693 26 1 0 -1.746647 1.387306 1.468588 27 1 0 -3.393680 1.529397 0.825029 28 6 0 -1.847338 1.334545 -0.708718 29 1 0 -1.398905 2.339036 -0.698260 30 1 0 -2.649266 1.347783 -1.467682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.791283 0.000000 3 C 2.451365 1.354766 0.000000 4 C 1.383376 2.387495 1.456257 0.000000 5 H 1.083229 3.712480 3.407032 2.164649 0.000000 6 H 2.510069 1.090447 2.135706 2.600469 3.237779 7 C 3.781863 2.507360 1.504635 2.580511 4.719355 8 H 4.221682 3.234320 2.143916 2.868143 5.004684 9 H 3.943238 3.221541 2.141747 2.842058 4.891705 10 C 4.943975 2.841268 2.535757 3.906460 5.936866 11 H 5.799588 3.895811 3.457732 4.718430 6.802700 12 H 5.416675 3.122025 2.983263 4.338472 6.327232 13 C 4.899024 2.496873 2.830129 4.230100 5.944875 14 H 5.966764 3.450391 3.905851 5.322644 7.004241 15 H 4.756717 2.845676 3.017275 4.229226 5.836357 16 C 4.201300 1.493929 2.513766 3.794173 5.151375 17 H 4.910081 2.144959 3.166931 4.438795 5.763022 18 H 4.477999 2.136414 3.297336 4.388632 5.394463 19 C 1.489970 3.205833 3.008180 2.377642 2.202785 20 H 2.194908 3.899379 3.969311 3.354507 2.543383 21 H 2.190444 2.726416 2.685597 2.626038 3.125113 22 C 2.316511 4.341695 3.682975 2.780830 2.738936 23 H 2.687961 5.144635 4.539502 3.415940 2.666869 24 H 3.287474 4.900553 4.299326 3.666834 3.791525 25 C 2.696231 4.393382 3.327284 2.388799 3.148471 26 H 3.367588 4.386400 3.265759 2.795954 4.037863 27 H 3.559105 5.470192 4.369083 3.335446 3.753387 28 C 2.331644 3.812545 2.641101 1.496227 2.695273 29 H 3.320695 4.187610 2.876403 2.191771 3.737352 30 H 2.614008 4.541117 3.507323 2.178391 2.512389 6 7 8 9 10 6 H 0.000000 7 C 3.503132 0.000000 8 H 4.123290 1.108474 0.000000 9 H 4.166267 1.108846 1.772227 0.000000 10 C 3.922960 1.540260 2.178057 2.180576 0.000000 11 H 4.984803 2.179403 2.634948 2.389988 1.104431 12 H 4.109351 2.177412 2.383952 3.061087 1.107374 13 C 3.464569 2.538805 3.468596 2.991054 1.534847 14 H 4.330641 3.499942 4.322877 3.925796 2.183710 15 H 3.743957 2.770946 3.834957 2.818675 2.176039 16 C 2.187439 3.004354 3.842789 3.702774 2.508046 17 H 2.637628 3.565116 4.180898 4.439765 2.869395 18 H 2.428234 3.942925 4.861485 4.477594 3.471017 19 C 3.057906 4.132891 4.840447 3.996800 5.132973 20 H 3.510173 5.166092 5.900044 5.056075 6.054942 21 H 2.830040 3.644803 4.536232 3.489707 4.400098 22 C 4.406679 4.429255 4.974397 3.966290 5.654973 23 H 5.028990 5.391674 5.832078 4.983876 6.674335 24 H 5.066843 4.836288 5.494394 4.187200 5.912966 25 C 4.703779 3.695417 3.968012 3.150027 5.115972 26 H 4.921307 3.224571 3.593530 2.418077 4.529727 27 H 5.738607 4.629087 4.745604 4.017865 6.078080 28 C 4.095790 3.136659 3.087796 3.036565 4.660386 29 H 4.669173 2.855898 2.486038 2.743517 4.376952 30 H 4.613801 4.141979 3.957950 4.126852 5.651660 11 12 13 14 15 11 H 0.000000 12 H 1.769376 0.000000 13 C 2.180457 2.169870 0.000000 14 H 2.487533 2.536589 1.103788 0.000000 15 H 2.544608 3.088512 1.106828 1.770549 0.000000 16 C 3.474402 2.730234 1.535944 2.183029 2.176524 17 H 3.832461 2.646173 2.185176 2.463167 3.089423 18 H 4.327694 3.783148 2.180537 2.574881 2.451922 19 C 5.860407 5.836152 4.793653 5.813413 4.334572 20 H 6.806740 6.735262 5.524507 6.472667 5.031513 21 H 5.085243 5.189169 3.870914 4.843458 3.309041 22 C 6.181018 6.451169 5.615420 6.661904 5.044081 23 H 7.236702 7.410748 6.644462 7.698731 6.108261 24 H 6.298684 6.827740 5.755993 6.728052 5.003319 25 C 5.530523 5.855748 5.498474 6.568646 5.069348 26 H 4.767344 5.381239 4.968238 5.980306 4.454855 27 H 6.403702 6.798687 6.553046 7.610786 6.103681 28 C 5.238092 5.139670 5.276256 6.363423 5.169167 29 H 4.808904 4.785728 5.285463 6.316984 5.272062 30 H 6.271586 6.022803 6.262106 7.350826 6.200717 16 17 18 19 20 16 C 0.000000 17 H 1.109192 0.000000 18 H 1.109146 1.769779 0.000000 19 C 4.300364 5.227860 4.316117 0.000000 20 H 4.882538 5.782531 4.671964 1.098888 0.000000 21 H 3.528855 4.554250 3.483410 1.103819 1.773821 22 C 5.453644 6.406630 5.620796 1.577297 2.223830 23 H 6.349505 7.255332 6.471927 2.184723 2.424981 24 H 5.794717 6.829280 5.859653 2.188804 2.629041 25 C 5.550662 6.409584 6.002860 2.666780 3.586796 26 H 5.315161 6.214412 5.807488 3.121332 4.102357 27 H 6.647476 7.488387 7.105044 3.554048 4.327216 28 C 5.128770 5.777343 5.773923 3.114119 4.093494 29 H 5.357442 5.917979 6.149127 4.066762 5.100075 30 H 5.952394 6.522361 6.564073 3.606293 4.415832 21 22 23 24 25 21 H 0.000000 22 C 2.221435 0.000000 23 H 3.087562 1.105420 0.000000 24 H 2.447375 1.103282 1.771940 0.000000 25 C 3.075095 1.557785 2.179705 2.176851 0.000000 26 H 3.147240 2.172252 3.034655 2.340112 1.105524 27 H 4.078962 2.174381 2.347612 2.629167 1.103620 28 C 3.542660 2.686305 3.150616 3.568484 1.578805 29 H 4.304946 3.588150 4.129074 4.315249 2.216849 30 H 4.271019 3.127002 3.214940 4.117560 2.218530 26 27 28 29 30 26 H 0.000000 27 H 1.774000 0.000000 28 C 2.180271 2.186669 0.000000 29 H 2.392058 2.637244 1.100093 0.000000 30 H 3.072127 2.417367 1.104215 1.771439 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7290763 0.6401671 0.5692121 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1313459232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000088 0.000364 -0.000040 Rot= 1.000000 -0.000076 -0.000036 -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) = 0.704645633519E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.02D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.86D-08 Max=6.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=1.48D-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 -0.001770544 0.000058902 -0.000797067 2 6 0.000499389 -0.001242971 0.001253980 3 6 -0.000196793 -0.001610243 0.000660935 4 6 -0.000103354 -0.001079477 -0.000080829 5 1 -0.000168841 0.000147379 -0.000064788 6 1 0.000049199 -0.000179241 0.000226407 7 6 -0.001120407 -0.000958205 0.000481721 8 1 -0.000187281 -0.000090512 0.000046857 9 1 -0.000102631 -0.000138154 0.000050450 10 6 -0.000828131 0.000934316 0.000272662 11 1 -0.000155282 0.000080895 0.000050634 12 1 -0.000102795 0.000193450 0.000035854 13 6 0.001351790 0.001094180 -0.000465763 14 1 0.000138966 0.000199459 -0.000106912 15 1 0.000194403 -0.000004189 -0.000016074 16 6 0.001826925 0.001031583 -0.000592541 17 1 0.000033821 0.000273044 -0.000122340 18 1 0.000388673 0.000097223 -0.000119576 19 6 -0.002478952 -0.000728201 -0.001220864 20 1 -0.000386801 0.000030033 -0.000159531 21 1 -0.000205837 -0.000273547 -0.000152639 22 6 -0.000015861 0.000861324 0.000312206 23 1 -0.000060498 0.000197321 0.000159005 24 1 0.000128928 0.000063661 0.000016219 25 6 0.001358405 0.000650504 0.000201178 26 1 0.000160383 -0.000001665 0.000001376 27 1 0.000162661 0.000127401 0.000039263 28 6 0.001291927 0.000194055 0.000062784 29 1 0.000201317 -0.000031270 0.000000943 30 1 0.000097221 0.000102943 0.000026451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478952 RMS 0.000646886 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.004927628 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 5.52912 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572057 -0.969201 -0.933176 2 6 0 1.223639 -0.930672 -0.779933 3 6 0 0.541893 0.215931 -0.545423 4 6 0 -0.866503 0.220139 -0.916944 5 1 0 -2.399437 -1.140878 -1.611001 6 1 0 0.786309 -1.741015 -1.363899 7 6 0 1.174519 1.411236 0.114486 8 1 0 1.073854 2.292968 -0.549731 9 1 0 0.611767 1.655688 1.038203 10 6 0 2.660171 1.189763 0.454647 11 1 0 2.979377 1.909163 1.229523 12 1 0 3.280452 1.400490 -0.438171 13 6 0 2.916717 -0.248760 0.924090 14 1 0 3.967784 -0.374244 1.236971 15 1 0 2.296520 -0.470364 1.813651 16 6 0 2.571691 -1.227565 -0.208194 17 1 0 3.341444 -1.181729 -1.005593 18 1 0 2.591008 -2.269321 0.171744 19 6 0 -1.684679 -1.559689 0.429994 20 1 0 -2.097191 -2.577670 0.464474 21 1 0 -0.741001 -1.568808 1.002508 22 6 0 -2.696556 -0.515516 1.041756 23 1 0 -3.710135 -0.784167 0.691948 24 1 0 -2.696562 -0.638665 2.138164 25 6 0 -2.436846 0.984675 0.711485 26 1 0 -1.739100 1.387140 1.468700 27 1 0 -3.386272 1.535359 0.826954 28 6 0 -1.842413 1.335251 -0.708483 29 1 0 -1.389696 2.337801 -0.698265 30 1 0 -2.645036 1.352363 -1.466581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.800158 0.000000 3 C 2.454317 1.354427 0.000000 4 C 1.382968 2.389944 1.456580 0.000000 5 H 1.083272 3.723109 3.409958 2.164249 0.000000 6 H 2.518553 1.090381 2.135247 2.603398 3.251184 7 C 3.782559 2.507376 1.504809 2.578436 4.718449 8 H 4.217775 3.235319 2.144082 2.862945 4.998135 9 H 3.942773 3.220134 2.141414 2.840542 4.889418 10 C 4.949639 2.843248 2.536846 3.906259 5.941248 11 H 5.803257 3.896818 3.458149 4.717087 6.804629 12 H 5.422850 3.127555 2.985697 4.338166 6.332079 13 C 4.910963 2.497040 2.831111 4.233441 5.956849 14 H 5.979410 3.450775 3.906656 5.325690 7.017135 15 H 4.770721 2.844228 3.019097 4.235287 5.850628 16 C 4.214617 1.494080 2.513461 3.797283 5.165995 17 H 4.918628 2.144540 3.162704 4.436205 5.772860 18 H 4.499140 2.137139 3.299950 4.397389 5.418127 19 C 1.489829 3.212149 3.010297 2.377277 2.202713 20 H 2.194621 3.910123 3.973520 3.354198 2.542306 21 H 2.190218 2.728392 2.688345 2.626858 3.124735 22 C 2.317473 4.342676 3.679905 2.779710 2.741619 23 H 2.691959 5.150731 4.539937 3.418100 2.673714 24 H 3.287384 4.895767 4.291802 3.663379 3.794304 25 C 2.696368 4.392270 3.323202 2.387943 3.148542 26 H 3.368865 4.382514 3.260576 2.795463 4.038748 27 H 3.558406 5.469431 4.365179 3.334699 3.752295 28 C 2.331111 3.813160 2.639012 1.496439 2.693703 29 H 3.320347 4.185584 2.873453 2.192269 3.735489 30 H 2.612559 4.544269 3.506640 2.178809 2.509468 6 7 8 9 10 6 H 0.000000 7 C 3.503286 0.000000 8 H 4.125357 1.108499 0.000000 9 H 4.163910 1.108918 1.772339 0.000000 10 C 3.925294 1.540104 2.177668 2.180271 0.000000 11 H 4.985899 2.179163 2.635160 2.388814 1.104473 12 H 4.116646 2.177269 2.382863 3.060504 1.107375 13 C 3.464153 2.538956 3.468238 2.992113 1.534777 14 H 4.330633 3.500034 4.322170 3.927211 2.183575 15 H 3.740604 2.772447 3.836208 2.821313 2.176041 16 C 2.187893 3.003246 3.841135 3.702426 2.508119 17 H 2.640057 3.560001 4.174123 4.436122 2.867126 18 H 2.427807 3.944137 4.861765 4.480384 3.471322 19 C 3.058874 4.135330 4.838630 3.997778 5.141772 20 H 3.515325 5.170875 5.899767 5.058551 6.068454 21 H 2.821740 3.652186 4.540535 3.496945 4.413370 22 C 4.406741 4.422377 4.963507 3.957162 5.652185 23 H 5.035879 5.386381 5.822120 4.975100 6.673343 24 H 5.060633 4.825208 5.480446 4.173608 5.905248 25 C 4.703757 3.685148 3.953139 3.138637 5.107602 26 H 4.917994 3.213045 3.578729 2.404999 4.518943 27 H 5.739764 4.617773 4.728843 4.005424 6.067744 28 C 4.099166 3.128087 3.073603 3.029288 4.652666 29 H 4.670633 2.845046 2.468431 2.736138 4.364473 30 H 4.621001 4.134276 3.944046 4.119795 5.644712 11 12 13 14 15 11 H 0.000000 12 H 1.769349 0.000000 13 C 2.180332 2.169812 0.000000 14 H 2.488162 2.535391 1.103804 0.000000 15 H 2.543551 3.088514 1.106829 1.770571 0.000000 16 C 3.474522 2.731649 1.535958 2.183056 2.176449 17 H 3.831507 2.644531 2.185063 2.464433 3.089667 18 H 4.327754 3.783496 2.180545 2.573236 2.453330 19 C 5.867334 5.845417 4.809938 5.831538 4.353284 20 H 6.818249 6.749783 5.547462 6.498905 5.056255 21 H 5.097944 5.202343 3.889418 4.863601 3.330325 22 C 6.174993 6.448712 5.620839 6.668695 5.052590 23 H 7.231362 7.410682 6.652497 7.708147 6.118546 24 H 6.287554 6.820583 5.756292 6.730199 5.006446 25 C 5.518923 5.846546 5.497926 6.568263 5.073131 26 H 4.753288 5.369566 4.964816 5.977014 4.455956 27 H 6.389310 6.787042 6.551350 7.608997 6.106605 28 C 5.228279 5.130406 5.274817 6.361254 5.172250 29 H 4.794674 4.770376 5.278970 6.308956 5.271025 30 H 6.262030 6.014262 6.261948 7.349813 6.204936 16 17 18 19 20 16 C 0.000000 17 H 1.109264 0.000000 18 H 1.109045 1.769783 0.000000 19 C 4.316744 5.240771 4.341862 0.000000 20 H 4.906498 5.804179 4.707438 1.098927 0.000000 21 H 3.543469 4.566033 3.504735 1.103805 1.773848 22 C 5.461118 6.410376 5.638358 1.577481 2.223730 23 H 6.361462 7.263916 6.494667 2.184612 2.422806 24 H 5.797127 6.829029 5.872328 2.188615 2.630632 25 C 5.552050 6.405490 6.013245 2.668105 3.587016 26 H 5.313340 6.207507 5.813917 3.125008 4.105657 27 H 6.648504 7.483513 7.115670 3.554198 4.325521 28 C 5.128609 5.770255 5.781259 3.114754 4.092883 29 H 5.352065 5.904679 6.150487 4.068220 5.100428 30 H 5.954310 6.517060 6.573952 3.605458 4.412965 21 22 23 24 25 21 H 0.000000 22 C 2.221522 0.000000 23 H 3.086725 1.105388 0.000000 24 H 2.445219 1.103303 1.772017 0.000000 25 C 3.079101 1.557916 2.179553 2.176718 0.000000 26 H 3.154547 2.172349 3.033628 2.338547 1.105532 27 H 4.082173 2.174382 2.345914 2.630847 1.103629 28 C 3.546006 2.686677 3.153019 3.567817 1.578785 29 H 4.309876 3.588449 4.130837 4.314230 2.216949 30 H 4.272586 3.127839 3.218453 4.118377 2.218672 26 27 28 29 30 26 H 0.000000 27 H 1.773973 0.000000 28 C 2.180251 2.186575 0.000000 29 H 2.391982 2.637521 1.100074 0.000000 30 H 3.072101 2.417275 1.104178 1.771236 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7294914 0.6396878 0.5686732 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0888853667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000087 0.000362 -0.000046 Rot= 1.000000 -0.000076 -0.000036 -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) = 0.701061564133E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.28D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=3.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.85D-08 Max=6.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.18D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.45D-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 -0.001654420 0.000046861 -0.000752202 2 6 0.000477123 -0.001172127 0.001198122 3 6 -0.000188836 -0.001525490 0.000648246 4 6 -0.000091895 -0.001032630 -0.000062461 5 1 -0.000154331 0.000137975 -0.000063713 6 1 0.000049174 -0.000167945 0.000213639 7 6 -0.001064027 -0.000915910 0.000487529 8 1 -0.000180199 -0.000085899 0.000049312 9 1 -0.000095118 -0.000134169 0.000052161 10 6 -0.000784101 0.000891520 0.000239094 11 1 -0.000145283 0.000076780 0.000045425 12 1 -0.000101162 0.000183942 0.000031064 13 6 0.001308838 0.001059865 -0.000468946 14 1 0.000134020 0.000192063 -0.000108242 15 1 0.000191517 -0.000000900 -0.000015517 16 6 0.001708197 0.000983017 -0.000558701 17 1 0.000026876 0.000254367 -0.000115274 18 1 0.000363692 0.000096086 -0.000111974 19 6 -0.002391794 -0.000679893 -0.001153989 20 1 -0.000370548 0.000032786 -0.000151419 21 1 -0.000203111 -0.000259201 -0.000142950 22 6 -0.000048151 0.000819073 0.000261537 23 1 -0.000057285 0.000191172 0.000142880 24 1 0.000113736 0.000057163 0.000011632 25 6 0.001326760 0.000609225 0.000202212 26 1 0.000159571 -0.000008272 0.000000401 27 1 0.000161829 0.000124346 0.000042667 28 6 0.001227758 0.000163953 0.000055810 29 1 0.000189400 -0.000031062 -0.000002205 30 1 0.000091769 0.000093306 0.000025860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391794 RMS 0.000616387 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.005081797 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 5.70750 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578640 -0.969070 -0.936193 2 6 0 1.225474 -0.935295 -0.775133 3 6 0 0.541141 0.209818 -0.542780 4 6 0 -0.866801 0.216023 -0.917171 5 1 0 -2.407054 -1.134446 -1.614392 6 1 0 0.788379 -1.749309 -1.354023 7 6 0 1.170230 1.407549 0.116508 8 1 0 1.065151 2.289053 -0.547371 9 1 0 0.607194 1.649238 1.040867 10 6 0 2.657038 1.193362 0.455560 11 1 0 2.972569 1.913033 1.231748 12 1 0 3.275802 1.409374 -0.437049 13 6 0 2.922013 -0.244487 0.922150 14 1 0 3.974643 -0.365119 1.231729 15 1 0 2.305584 -0.470476 1.813228 16 6 0 2.578497 -1.223564 -0.210374 17 1 0 3.343557 -1.169609 -1.011871 18 1 0 2.608322 -2.265902 0.166994 19 6 0 -1.694334 -1.562373 0.425345 20 1 0 -2.115294 -2.577017 0.457211 21 1 0 -0.749865 -1.581201 0.996285 22 6 0 -2.696811 -0.512189 1.042742 23 1 0 -3.713698 -0.775120 0.698325 24 1 0 -2.691374 -0.635952 2.139087 25 6 0 -2.431449 0.987103 0.712318 26 1 0 -1.731209 1.386662 1.468786 27 1 0 -3.378564 1.541484 0.829134 28 6 0 -1.837501 1.335875 -0.708266 29 1 0 -1.380602 2.336507 -0.698416 30 1 0 -2.640849 1.356715 -1.465448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808939 0.000000 3 C 2.457239 1.354099 0.000000 4 C 1.382578 2.392348 1.456884 0.000000 5 H 1.083315 3.733534 3.412807 2.163853 0.000000 6 H 2.527081 1.090313 2.134812 2.606337 3.264451 7 C 3.783224 2.507389 1.504983 2.576378 4.717490 8 H 4.213808 3.236356 2.144254 2.857734 4.991501 9 H 3.942356 3.218687 2.141082 2.839134 4.887227 10 C 4.955204 2.845200 2.537924 3.906024 5.945453 11 H 5.806892 3.897806 3.458574 4.715768 6.806466 12 H 5.428789 3.132989 2.988057 4.337715 6.336561 13 C 4.922838 2.497245 2.832130 4.236777 5.968670 14 H 5.991961 3.451164 3.907477 5.328704 7.029817 15 H 4.784883 2.842940 3.021065 4.241508 5.865014 16 C 4.227691 1.494230 2.513145 3.800270 5.180244 17 H 4.926862 2.144113 3.158544 4.433516 5.782196 18 H 4.519895 2.137846 3.302454 4.405888 5.441280 19 C 1.489691 3.218642 3.012520 2.376941 2.202638 20 H 2.194326 3.921053 3.977823 3.353913 2.541195 21 H 2.189987 2.730766 2.691313 2.627737 3.124340 22 C 2.318454 4.343732 3.676888 2.778576 2.744362 23 H 2.695874 5.156758 4.540275 3.420089 2.680502 24 H 3.287323 4.891215 4.284494 3.660005 3.797096 25 C 2.696569 4.391038 3.318996 2.387032 3.148832 26 H 3.369966 4.378200 3.254986 2.794707 4.039646 27 H 3.557947 5.468572 4.361143 3.333974 3.751700 28 C 2.330607 3.813726 2.636916 1.496652 2.692200 29 H 3.320030 4.183565 2.870562 2.192784 3.733649 30 H 2.611068 4.547340 3.505959 2.179227 2.506537 6 7 8 9 10 6 H 0.000000 7 C 3.503431 0.000000 8 H 4.127428 1.108525 0.000000 9 H 4.161544 1.108991 1.772453 0.000000 10 C 3.927567 1.539945 2.177273 2.179970 0.000000 11 H 4.986948 2.178922 2.635318 2.387682 1.104516 12 H 4.123759 2.177123 2.381803 3.059942 1.107376 13 C 3.463791 2.539099 3.467889 2.993104 1.534707 14 H 4.330633 3.500115 4.321455 3.928585 2.183434 15 H 3.737486 2.773962 3.837461 2.823873 2.176037 16 C 2.188347 3.002137 3.839566 3.701977 2.508220 17 H 2.642357 3.555044 4.167642 4.432529 2.865012 18 H 2.427458 3.945238 4.862027 4.482911 3.471620 19 C 3.060223 4.137819 4.836777 3.998793 5.150672 20 H 3.520936 5.175665 5.899411 5.061010 6.082015 21 H 2.813966 3.659699 4.544890 3.504188 4.426914 22 C 4.406983 4.415576 4.952552 3.948192 5.649547 23 H 5.042804 5.381013 5.811911 4.966382 6.672340 24 H 5.054707 4.814427 5.466644 4.160376 5.897979 25 C 4.703723 3.674759 3.938033 3.127254 5.099134 26 H 4.914356 3.201162 3.563542 2.391692 4.507849 27 H 5.740985 4.606224 4.711712 3.992832 6.057164 28 C 4.102513 3.119589 3.059383 3.022283 4.644963 29 H 4.672066 2.834397 2.450872 2.729245 4.352124 30 H 4.628111 4.126680 3.930210 4.113024 5.637780 11 12 13 14 15 11 H 0.000000 12 H 1.769323 0.000000 13 C 2.180206 2.169756 0.000000 14 H 2.488801 2.534171 1.103822 0.000000 15 H 2.542461 3.088512 1.106831 1.770593 0.000000 16 C 3.474658 2.733126 1.535971 2.183074 2.176370 17 H 3.830684 2.643135 2.184946 2.465607 3.089880 18 H 4.327803 3.783919 2.180546 2.571667 2.454646 19 C 5.874413 5.854678 4.826417 5.849870 4.372391 20 H 6.829847 6.764239 5.570577 6.525313 5.081384 21 H 5.110933 5.215743 3.908322 4.884185 3.352144 22 C 6.169222 6.446262 5.626490 6.675751 5.061556 23 H 7.226125 7.410411 6.660655 7.717720 6.129239 24 H 6.277009 6.813738 5.757107 6.732936 5.010305 25 C 5.507320 5.837129 5.497308 6.567824 5.077009 26 H 4.739070 5.357508 4.961041 5.973415 4.456827 27 H 6.374719 6.775047 6.549474 7.607028 6.109498 28 C 5.218576 5.121018 5.273402 6.359086 5.175518 29 H 4.780687 4.754997 5.272595 6.301024 5.270245 30 H 6.252585 6.005593 6.261781 7.348756 6.209311 16 17 18 19 20 16 C 0.000000 17 H 1.109336 0.000000 18 H 1.108947 1.769789 0.000000 19 C 4.333130 5.253590 4.367442 0.000000 20 H 4.930434 5.825638 4.742738 1.098966 0.000000 21 H 3.558360 4.578013 3.526182 1.103789 1.773879 22 C 5.468567 6.414022 5.655694 1.577664 2.223628 23 H 6.373268 7.272223 6.517106 2.184516 2.420715 24 H 5.799723 6.828888 5.884952 2.188437 2.632168 25 C 5.553195 6.401166 6.023181 2.669366 3.587197 26 H 5.310972 6.200116 5.819572 3.128408 4.108717 27 H 6.649259 7.478385 7.125828 3.554378 4.323914 28 C 5.128320 5.763071 5.788283 3.115350 4.092215 29 H 5.346659 5.891416 6.151636 4.069709 5.100781 30 H 5.956058 6.511617 6.583466 3.604450 4.409883 21 22 23 24 25 21 H 0.000000 22 C 2.221608 0.000000 23 H 3.085912 1.105357 0.000000 24 H 2.443143 1.103323 1.772092 0.000000 25 C 3.082945 1.558035 2.179400 2.176589 0.000000 26 H 3.161409 2.172449 3.032684 2.337132 1.105544 27 H 4.085237 2.174394 2.344373 2.632383 1.103635 28 C 3.549335 2.686965 3.155141 3.567159 1.578757 29 H 4.314890 3.588747 4.132365 4.313358 2.217057 30 H 4.274026 3.128410 3.221434 4.118974 2.218812 26 27 28 29 30 26 H 0.000000 27 H 1.773951 0.000000 28 C 2.180236 2.186492 0.000000 29 H 2.392048 2.637673 1.100054 0.000000 30 H 3.072144 2.417327 1.104141 1.771032 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7299747 0.6392090 0.5681290 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0474852993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000086 0.000360 -0.000051 Rot= 1.000000 -0.000076 -0.000036 -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) = 0.697652510069E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.27D-06 Max=2.90D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.84D-08 Max=6.40D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.16D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-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 -0.001541591 0.000036306 -0.000707582 2 6 0.000455487 -0.001101349 0.001141373 3 6 -0.000180299 -0.001440856 0.000633829 4 6 -0.000081037 -0.000984785 -0.000045703 5 1 -0.000140514 0.000128828 -0.000062342 6 1 0.000048943 -0.000156804 0.000200934 7 6 -0.001007373 -0.000873915 0.000493287 8 1 -0.000173144 -0.000081245 0.000051910 9 1 -0.000087579 -0.000130331 0.000053856 10 6 -0.000738973 0.000848101 0.000205360 11 1 -0.000135122 0.000072810 0.000040102 12 1 -0.000099361 0.000174175 0.000026196 13 6 0.001265245 0.001024260 -0.000470186 14 1 0.000128915 0.000184519 -0.000109106 15 1 0.000188246 0.000002315 -0.000015009 16 6 0.001592809 0.000933114 -0.000524356 17 1 0.000020646 0.000235853 -0.000108215 18 1 0.000339108 0.000094422 -0.000104302 19 6 -0.002300569 -0.000631673 -0.001087349 20 1 -0.000353700 0.000035213 -0.000143300 21 1 -0.000199671 -0.000244595 -0.000133396 22 6 -0.000079688 0.000776701 0.000213439 23 1 -0.000054214 0.000184613 0.000127231 24 1 0.000098900 0.000051020 0.000007453 25 6 0.001290264 0.000567897 0.000201869 26 1 0.000157868 -0.000014497 -0.000000623 27 1 0.000160405 0.000120831 0.000045555 28 6 0.001162226 0.000135700 0.000048957 29 1 0.000177531 -0.000030698 -0.000005048 30 1 0.000086244 0.000084070 0.000025165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300569 RMS 0.000585840 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.005250491 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 5.88588 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585097 -0.968975 -0.939182 2 6 0 1.227316 -0.939865 -0.770323 3 6 0 0.540385 0.203742 -0.540059 4 6 0 -0.867070 0.211894 -0.917341 5 1 0 -2.414376 -1.128127 -1.617880 6 1 0 0.790552 -1.757468 -1.344256 7 6 0 1.165954 1.403845 0.118665 8 1 0 1.056339 2.285177 -0.544755 9 1 0 0.602757 1.642635 1.043768 10 6 0 2.653933 1.196967 0.456376 11 1 0 2.965918 1.916906 1.233809 12 1 0 3.271001 1.418234 -0.436122 13 6 0 2.927404 -0.240140 0.920104 14 1 0 3.981627 -0.355896 1.226177 15 1 0 2.314952 -0.470439 1.812821 16 6 0 2.585179 -1.219568 -0.212523 17 1 0 3.345448 -1.157777 -1.018103 18 1 0 2.625327 -2.262353 0.162368 19 6 0 -1.704108 -1.564992 0.420734 20 1 0 -2.133503 -2.576217 0.449975 21 1 0 -0.759016 -1.593514 0.990209 22 6 0 -2.697216 -0.508869 1.043579 23 1 0 -3.717281 -0.765926 0.704263 24 1 0 -2.686657 -0.633401 2.139819 25 6 0 -2.425929 0.989482 0.713190 26 1 0 -1.722981 1.385861 1.468842 27 1 0 -3.370558 1.547769 0.831571 28 6 0 -1.832610 1.336414 -0.708067 29 1 0 -1.371633 2.335156 -0.698713 30 1 0 -2.636714 1.360837 -1.464285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817628 0.000000 3 C 2.460130 1.353784 0.000000 4 C 1.382205 2.394706 1.457168 0.000000 5 H 1.083358 3.743757 3.415580 2.163462 0.000000 6 H 2.535649 1.090246 2.134399 2.609283 3.277577 7 C 3.783860 2.507397 1.505158 2.574343 4.716485 8 H 4.209781 3.237439 2.144435 2.852512 4.984787 9 H 3.941992 3.217189 2.140751 2.837844 4.885140 10 C 4.960672 2.847118 2.538989 3.905757 5.949484 11 H 5.810502 3.898772 3.459010 4.714479 6.808225 12 H 5.434475 3.138307 2.990327 4.337103 6.340664 13 C 4.934654 2.497490 2.833190 4.240115 5.980343 14 H 6.004420 3.451559 3.908315 5.331690 7.042291 15 H 4.799212 2.841820 3.023186 4.247897 5.879524 16 C 4.240523 1.494378 2.512822 3.803141 5.194126 17 H 4.934789 2.143679 3.154462 4.430740 5.791043 18 H 4.540254 2.138533 3.304847 4.414126 5.463915 19 C 1.489554 3.225313 3.014846 2.376637 2.202563 20 H 2.194023 3.932160 3.982213 3.353651 2.540056 21 H 2.189751 2.733541 2.694493 2.628673 3.123930 22 C 2.319450 4.344877 3.673934 2.777435 2.747152 23 H 2.699694 5.162722 4.540520 3.421905 2.687211 24 H 3.287293 4.886925 4.277425 3.656727 3.799895 25 C 2.696828 4.389692 3.314671 2.386067 3.149332 26 H 3.370881 4.373456 3.248987 2.793680 4.040546 27 H 3.557729 5.467616 4.356977 3.333272 3.751601 28 C 2.330128 3.814245 2.634820 1.496866 2.690758 29 H 3.319740 4.181558 2.867736 2.193313 3.731824 30 H 2.609531 4.550334 3.505285 2.179646 2.503591 6 7 8 9 10 6 H 0.000000 7 C 3.503564 0.000000 8 H 4.129507 1.108552 0.000000 9 H 4.159162 1.109066 1.772569 0.000000 10 C 3.929777 1.539783 2.176872 2.179673 0.000000 11 H 4.987952 2.178681 2.635414 2.386602 1.104558 12 H 4.130667 2.176975 2.380782 3.059405 1.107378 13 C 3.463487 2.539232 3.467553 2.994014 1.534636 14 H 4.330645 3.500184 4.320738 3.929905 2.183288 15 H 3.734617 2.775483 3.838709 2.826329 2.176027 16 C 2.188799 3.001030 3.838095 3.701415 2.508345 17 H 2.644522 3.550259 4.161491 4.428992 2.863058 18 H 2.427184 3.946225 4.862281 4.485151 3.471909 19 C 3.061955 4.140349 4.834877 3.999834 5.159671 20 H 3.526998 5.180452 5.898961 5.063440 6.095614 21 H 2.806736 3.667323 4.549271 3.511403 4.440718 22 C 4.407413 4.408858 4.941525 3.939390 5.647078 23 H 5.049767 5.375576 5.801441 4.957738 6.671340 24 H 5.049088 4.803962 5.452986 4.147519 5.891191 25 C 4.703676 3.664257 3.922683 3.115900 5.090580 26 H 4.910385 3.188926 3.547951 2.378167 4.496459 27 H 5.742269 4.594441 4.694193 3.980108 6.046348 28 C 4.105828 3.111176 3.045134 3.015577 4.637288 29 H 4.673472 2.823967 2.433361 2.722874 4.339918 30 H 4.635125 4.119206 3.916450 4.106570 5.630874 11 12 13 14 15 11 H 0.000000 12 H 1.769300 0.000000 13 C 2.180079 2.169703 0.000000 14 H 2.489448 2.532936 1.103841 0.000000 15 H 2.541344 3.088504 1.106833 1.770614 0.000000 16 C 3.474811 2.734657 1.535982 2.183084 2.176289 17 H 3.829990 2.641983 2.184825 2.466684 3.090062 18 H 4.327839 3.784416 2.180541 2.570178 2.455866 19 C 5.881654 5.863919 4.843088 5.868409 4.391900 20 H 6.841539 6.778604 5.593841 6.551880 5.106897 21 H 5.124209 5.229348 3.927623 4.905208 3.374501 22 C 6.163738 6.443824 5.632390 6.683089 5.071000 23 H 7.221022 7.409934 6.668949 7.727464 6.140362 24 H 6.267099 6.807229 5.758476 6.736302 5.014935 25 C 5.495742 5.827501 5.496632 6.567341 5.080995 26 H 4.724725 5.345072 4.956922 5.969519 4.457474 27 H 6.359952 6.762701 6.547425 7.604884 6.112367 28 C 5.209004 5.111506 5.272020 6.356930 5.178982 29 H 4.766962 4.739594 5.266350 6.293199 5.269732 30 H 6.243270 5.996792 6.261617 7.347666 6.213855 16 17 18 19 20 16 C 0.000000 17 H 1.109408 0.000000 18 H 1.108853 1.769795 0.000000 19 C 4.349518 5.266316 4.392843 0.000000 20 H 4.954327 5.846891 4.777834 1.099005 0.000000 21 H 3.573519 4.590185 3.547737 1.103773 1.773915 22 C 5.476001 6.417585 5.672804 1.577846 2.223526 23 H 6.384927 7.280263 6.539237 2.184437 2.418713 24 H 5.802530 6.828889 5.897539 2.188269 2.633646 25 C 5.554102 6.396631 6.032663 2.670561 3.587340 26 H 5.308059 6.192250 5.824442 3.131520 4.111530 27 H 6.649743 7.473018 7.135509 3.554592 4.322405 28 C 5.127910 5.755813 5.794996 3.115905 4.091489 29 H 5.341236 5.878217 6.152580 4.071223 5.101129 30 H 5.957648 6.506055 6.592616 3.603266 4.406587 21 22 23 24 25 21 H 0.000000 22 C 2.221694 0.000000 23 H 3.085126 1.105326 0.000000 24 H 2.441152 1.103341 1.772166 0.000000 25 C 3.086617 1.558143 2.179249 2.176464 0.000000 26 H 3.167805 2.172553 3.031831 2.335872 1.105559 27 H 4.088150 2.174419 2.342991 2.633768 1.103640 28 C 3.552636 2.687169 3.156976 3.566514 1.578722 29 H 4.319977 3.589044 4.133657 4.312642 2.217172 30 H 4.275334 3.128713 3.223871 4.119350 2.218949 26 27 28 29 30 26 H 0.000000 27 H 1.773932 0.000000 28 C 2.180228 2.186422 0.000000 29 H 2.392258 2.637697 1.100033 0.000000 30 H 3.072258 2.417525 1.104104 1.770828 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7305316 0.6387285 0.5675783 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0070487726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000085 0.000357 -0.000057 Rot= 1.000000 -0.000077 -0.000036 -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) = 0.694418283740E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.46D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.25D-06 Max=2.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.14D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.84D-08 Max=6.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.39D-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 -0.001431857 0.000027008 -0.000663240 2 6 0.000434306 -0.001030861 0.001083882 3 6 -0.000171270 -0.001356488 0.000617847 4 6 -0.000070745 -0.000936077 -0.000030395 5 1 -0.000127354 0.000119917 -0.000060696 6 1 0.000048497 -0.000145836 0.000188306 7 6 -0.000950656 -0.000832189 0.000498905 8 1 -0.000166131 -0.000076570 0.000054631 9 1 -0.000080032 -0.000126623 0.000055508 10 6 -0.000693034 0.000804219 0.000171547 11 1 -0.000124847 0.000068991 0.000034690 12 1 -0.000097406 0.000164188 0.000021272 13 6 0.001220939 0.000987416 -0.000469644 14 1 0.000123647 0.000176838 -0.000109521 15 1 0.000184592 0.000005438 -0.000014562 16 6 0.001480777 0.000882013 -0.000489699 17 1 0.000015104 0.000217549 -0.000101194 18 1 0.000314970 0.000092251 -0.000096587 19 6 -0.002205499 -0.000583784 -0.001021015 20 1 -0.000336320 0.000037296 -0.000135184 21 1 -0.000195531 -0.000229788 -0.000123976 22 6 -0.000110322 0.000734370 0.000167830 23 1 -0.000051277 0.000177678 0.000112066 24 1 0.000084448 0.000045247 0.000003661 25 6 0.001249078 0.000526729 0.000200161 26 1 0.000155266 -0.000020310 -0.000001679 27 1 0.000158394 0.000116870 0.000047904 28 6 0.001095788 0.000109422 0.000042372 29 1 0.000165777 -0.000030187 -0.000007560 30 1 0.000080699 0.000075275 0.000024371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205499 RMS 0.000555292 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.005436244 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.06426 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591426 -0.968914 -0.942140 2 6 0 1.229167 -0.944376 -0.765504 3 6 0 0.539628 0.197707 -0.537261 4 6 0 -0.867309 0.207756 -0.917454 5 1 0 -2.421406 -1.121923 -1.621463 6 1 0 0.792828 -1.765485 -1.334606 7 6 0 1.161693 1.400120 0.120969 8 1 0 1.047404 2.281348 -0.541847 9 1 0 0.598472 1.635855 1.046932 10 6 0 2.650865 1.200578 0.457084 11 1 0 2.959448 1.920788 1.235683 12 1 0 3.266040 1.427055 -0.435416 13 6 0 2.932898 -0.235720 0.917946 14 1 0 3.988740 -0.346573 1.220304 15 1 0 2.324635 -0.470242 1.812428 16 6 0 2.591737 -1.215585 -0.214636 17 1 0 3.347126 -1.146256 -1.024283 18 1 0 2.642008 -2.258684 0.157883 19 6 0 -1.713993 -1.567543 0.416166 20 1 0 -2.151800 -2.575272 0.442771 21 1 0 -0.768449 -1.605726 0.984291 22 6 0 -2.697784 -0.505557 1.044263 23 1 0 -3.720895 -0.756588 0.709738 24 1 0 -2.682445 -0.631010 2.140359 25 6 0 -2.420293 0.991808 0.714100 26 1 0 -1.714425 1.384725 1.468865 27 1 0 -3.362255 1.554208 0.834264 28 6 0 -1.827745 1.336869 -0.707886 29 1 0 -1.362795 2.333750 -0.699153 30 1 0 -2.632637 1.364726 -1.463095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826225 0.000000 3 C 2.462991 1.353481 0.000000 4 C 1.381849 2.397020 1.457435 0.000000 5 H 1.083401 3.753780 3.418280 2.163075 0.000000 6 H 2.544253 1.090178 2.134008 2.612230 3.290556 7 C 3.784467 2.507399 1.505334 2.572334 4.715439 8 H 4.205694 3.238573 2.144626 2.847277 4.977998 9 H 3.941685 3.215632 2.140420 2.836686 4.883168 10 C 4.966040 2.848995 2.540038 3.905457 5.953343 11 H 5.814099 3.899717 3.459461 4.713231 6.809917 12 H 5.439891 3.143485 2.992490 4.336314 6.344371 13 C 4.946413 2.497779 2.834295 4.243458 5.991872 14 H 6.016787 3.451963 3.909175 5.334650 7.054557 15 H 4.813715 2.840879 3.025466 4.254461 5.894167 16 C 4.253112 1.494526 2.512495 3.805896 5.207642 17 H 4.942418 2.143239 3.150471 4.427891 5.799411 18 H 4.560211 2.139199 3.307126 4.422101 5.486024 19 C 1.489421 3.232162 3.017273 2.376363 2.202486 20 H 2.193714 3.943435 3.986684 3.353412 2.538892 21 H 2.189510 2.736720 2.697879 2.629662 3.123505 22 C 2.320457 4.346120 3.671053 2.776290 2.749980 23 H 2.703409 5.168628 4.540676 3.423546 2.693816 24 H 3.287294 4.882924 4.270618 3.653556 3.802689 25 C 2.697143 4.388233 3.310232 2.385050 3.150034 26 H 3.371600 4.368277 3.242577 2.792379 4.041440 27 H 3.557751 5.466565 4.352685 3.332598 3.751996 28 C 2.329669 3.814722 2.632728 1.497082 2.689370 29 H 3.319473 4.179567 2.864979 2.193858 3.730012 30 H 2.607947 4.553252 3.504621 2.180066 2.500624 6 7 8 9 10 6 H 0.000000 7 C 3.503686 0.000000 8 H 4.131602 1.108579 0.000000 9 H 4.156754 1.109142 1.772687 0.000000 10 C 3.931918 1.539618 2.176468 2.179381 0.000000 11 H 4.988911 2.178441 2.635437 2.385586 1.104601 12 H 4.137346 2.176825 2.379809 3.058901 1.107379 13 C 3.463246 2.539353 3.467234 2.994824 1.534564 14 H 4.330673 3.500238 4.320023 3.931156 2.183137 15 H 3.732012 2.776999 3.839945 2.828651 2.176011 16 C 2.189245 2.999928 3.836740 3.700725 2.508495 17 H 2.646541 3.545667 4.155711 4.425513 2.861268 18 H 2.426981 3.947094 4.862538 4.487079 3.472189 19 C 3.064072 4.142914 4.832914 4.000889 5.168767 20 H 3.533504 5.185222 5.898401 5.065826 6.109241 21 H 2.800069 3.675035 4.553653 3.518556 4.454772 22 C 4.408039 4.402231 4.930417 3.930770 5.644796 23 H 5.056768 5.370075 5.790699 4.949183 6.670357 24 H 5.043802 4.793832 5.439470 4.135055 5.884924 25 C 4.703616 3.653649 3.907076 3.104596 5.081957 26 H 4.906076 3.176337 3.531939 2.364442 4.484793 27 H 5.743611 4.582427 4.676270 3.967273 6.035307 28 C 4.109109 3.102860 3.030856 3.009204 4.629652 29 H 4.674851 2.813771 2.415895 2.717065 4.327867 30 H 4.642040 4.111867 3.902767 4.100465 5.624004 11 12 13 14 15 11 H 0.000000 12 H 1.769278 0.000000 13 C 2.179951 2.169653 0.000000 14 H 2.490101 2.531691 1.103862 0.000000 15 H 2.540207 3.088493 1.106835 1.770636 0.000000 16 C 3.474978 2.736234 1.535992 2.183084 2.176206 17 H 3.829426 2.641074 2.184700 2.467658 3.090213 18 H 4.327865 3.784983 2.180528 2.568774 2.456984 19 C 5.889067 5.873120 4.859952 5.887153 4.411818 20 H 6.853329 6.792851 5.617246 6.578593 5.132794 21 H 5.137773 5.243132 3.947314 4.926664 3.397397 22 C 6.158577 6.441400 5.638559 6.690730 5.080947 23 H 7.216089 7.409247 6.677396 7.737394 6.151939 24 H 6.257881 6.801083 5.760437 6.740335 5.020382 25 C 5.484220 5.817664 5.495911 6.566827 5.085102 26 H 4.710289 5.332271 4.952470 5.965338 4.457908 27 H 6.345034 6.750004 6.545212 7.602574 6.115221 28 C 5.199581 5.101864 5.270682 6.354793 5.182653 29 H 4.753516 4.724169 5.260244 6.285489 5.269493 30 H 6.234101 5.987854 6.261466 7.346550 6.218577 16 17 18 19 20 16 C 0.000000 17 H 1.109481 0.000000 18 H 1.108762 1.769803 0.000000 19 C 4.365901 5.278949 4.418046 0.000000 20 H 4.978159 5.867922 4.812690 1.099045 0.000000 21 H 3.588939 4.602547 3.569387 1.103756 1.773956 22 C 5.483429 6.421083 5.689684 1.578026 2.223423 23 H 6.396442 7.288044 6.561050 2.184373 2.416804 24 H 5.805577 6.829068 5.910105 2.188112 2.635060 25 C 5.554780 6.391902 6.041686 2.671685 3.587445 26 H 5.304603 6.183927 5.828517 3.134335 4.114090 27 H 6.649960 7.467429 7.144706 3.554842 4.321004 28 C 5.127391 5.748505 5.801401 3.116415 4.090705 29 H 5.335809 5.865109 6.153325 4.072759 5.101472 30 H 5.959088 6.500396 6.601405 3.601906 4.403080 21 22 23 24 25 21 H 0.000000 22 C 2.221779 0.000000 23 H 3.084372 1.105296 0.000000 24 H 2.439251 1.103359 1.772237 0.000000 25 C 3.090109 1.558239 2.179099 2.176345 0.000000 26 H 3.173716 2.172659 3.031075 2.334771 1.105579 27 H 4.090907 2.174455 2.341775 2.634996 1.103642 28 C 3.555901 2.687290 3.158519 3.565889 1.578678 29 H 4.325124 3.589339 4.134707 4.312089 2.217295 30 H 4.276503 3.128745 3.225753 4.119505 2.219084 26 27 28 29 30 26 H 0.000000 27 H 1.773919 0.000000 28 C 2.180225 2.186364 0.000000 29 H 2.392613 2.637593 1.100012 0.000000 30 H 3.072443 2.417872 1.104068 1.770625 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7311684 0.6382443 0.5670196 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9674868045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000084 0.000354 -0.000063 Rot= 1.000000 -0.000077 -0.000036 -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) = 0.691358412329E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=2.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.26D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.83D-08 Max=6.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.10D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.36D-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 -0.001325085 0.000018785 -0.000619224 2 6 0.000413437 -0.000960876 0.001025792 3 6 -0.000161815 -0.001272542 0.000600446 4 6 -0.000061002 -0.000886650 -0.000016396 5 1 -0.000114818 0.000111225 -0.000058792 6 1 0.000047831 -0.000135060 0.000175771 7 6 -0.000894073 -0.000790727 0.000504273 8 1 -0.000159165 -0.000071901 0.000057451 9 1 -0.000072493 -0.000123027 0.000057084 10 6 -0.000646546 0.000760016 0.000137767 11 1 -0.000114508 0.000065327 0.000029215 12 1 -0.000095312 0.000154027 0.000016314 13 6 0.001175865 0.000949389 -0.000467454 14 1 0.000118204 0.000169028 -0.000109504 15 1 0.000180571 0.000008454 -0.000014187 16 6 0.001372148 0.000829879 -0.000454900 17 1 0.000010219 0.000199502 -0.000094247 18 1 0.000291327 0.000089595 -0.000088856 19 6 -0.002106820 -0.000536451 -0.000955066 20 1 -0.000318473 0.000039015 -0.000127086 21 1 -0.000190706 -0.000214840 -0.000114688 22 6 -0.000139912 0.000692220 0.000124654 23 1 -0.000048464 0.000170398 0.000097395 24 1 0.000070411 0.000039856 0.000000236 25 6 0.001203360 0.000485923 0.000197106 26 1 0.000151760 -0.000025681 -0.000002752 27 1 0.000155798 0.000112472 0.000049695 28 6 0.001028879 0.000085226 0.000036184 29 1 0.000154198 -0.000029537 -0.000009717 30 1 0.000075185 0.000066957 0.000023486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106820 RMS 0.000524794 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 = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.005642341 at pt 36 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.24264 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597625 -0.968887 -0.945064 2 6 0 1.231028 -0.948824 -0.760680 3 6 0 0.538871 0.191715 -0.534381 4 6 0 -0.867515 0.203611 -0.917508 5 1 0 -2.428141 -1.115838 -1.625137 6 1 0 0.795205 -1.773351 -1.325084 7 6 0 1.157449 1.396372 0.123436 8 1 0 1.038331 2.277574 -0.538610 9 1 0 0.594355 1.628872 1.050387 10 6 0 2.647840 1.204192 0.457670 11 1 0 2.953185 1.924687 1.237342 12 1 0 3.260909 1.435823 -0.434959 13 6 0 2.938502 -0.231222 0.915672 14 1 0 3.995989 -0.337146 1.214099 15 1 0 2.334647 -0.469873 1.812050 16 6 0 2.598170 -1.211621 -0.216710 17 1 0 3.348600 -1.135073 -1.030407 18 1 0 2.658350 -2.254907 0.153554 19 6 0 -1.723985 -1.570019 0.411645 20 1 0 -2.170163 -2.574180 0.435604 21 1 0 -0.778161 -1.617814 0.978540 22 6 0 -2.698529 -0.502252 1.044785 23 1 0 -3.724548 -0.747112 0.714721 24 1 0 -2.678775 -0.628779 2.140703 25 6 0 -2.414551 0.994076 0.715044 26 1 0 -1.705553 1.383241 1.468855 27 1 0 -3.353661 1.560798 0.837210 28 6 0 -1.822913 1.337239 -0.707725 29 1 0 -1.354096 2.332290 -0.699734 30 1 0 -2.628622 1.368382 -1.461880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834727 0.000000 3 C 2.465821 1.353189 0.000000 4 C 1.381510 2.399288 1.457686 0.000000 5 H 1.083444 3.763601 3.420907 2.162692 0.000000 6 H 2.552883 1.090110 2.133637 2.615174 3.303379 7 C 3.785046 2.507393 1.505510 2.570355 4.714357 8 H 4.201544 3.239767 2.144827 2.842030 4.971137 9 H 3.941440 3.214005 2.140090 2.835673 4.881326 10 C 4.971308 2.850826 2.541068 3.905125 5.957030 11 H 5.817691 3.900638 3.459928 4.712030 6.811552 12 H 5.445015 3.148500 2.994525 4.335330 6.347660 13 C 4.958118 2.498114 2.835447 4.246810 6.003258 14 H 6.029063 3.452378 3.910057 5.337588 7.066617 15 H 4.828401 2.840125 3.027912 4.261210 5.908949 16 C 4.265456 1.494672 2.512167 3.808540 5.220790 17 H 4.949752 2.142791 3.146584 4.424981 5.807307 18 H 4.579752 2.139843 3.309291 4.429809 5.507596 19 C 1.489290 3.239187 3.019800 2.376121 2.202407 20 H 2.193401 3.954867 3.991229 3.353196 2.537709 21 H 2.189265 2.740306 2.701463 2.630699 3.123068 22 C 2.321473 4.347476 3.668257 2.775148 2.752832 23 H 2.707004 5.174479 4.540748 3.425009 2.700290 24 H 3.287327 4.879243 4.264099 3.650506 3.805470 25 C 2.697508 4.386669 3.305683 2.383984 3.150931 26 H 3.372114 4.362666 3.235757 2.790799 4.042315 27 H 3.558014 5.465421 4.348270 3.331953 3.752881 28 C 2.329228 3.815160 2.630646 1.497300 2.688035 29 H 3.319226 4.177594 2.862294 2.194416 3.728207 30 H 2.606315 4.556097 3.503970 2.180488 2.497637 6 7 8 9 10 6 H 0.000000 7 C 3.503795 0.000000 8 H 4.133721 1.108608 0.000000 9 H 4.154314 1.109220 1.772806 0.000000 10 C 3.933984 1.539451 2.176061 2.179098 0.000000 11 H 4.989829 2.178203 2.635375 2.384646 1.104643 12 H 4.143769 2.176673 2.378896 3.058436 1.107381 13 C 3.463073 2.539458 3.466936 2.995517 1.534492 14 H 4.330722 3.500277 4.319316 3.932321 2.182983 15 H 3.729685 2.778503 3.841159 2.830809 2.175990 16 C 2.189685 2.998834 3.835519 3.699893 2.508667 17 H 2.648408 3.541287 4.150346 4.422100 2.859650 18 H 2.426845 3.947841 4.862812 4.488666 3.472458 19 C 3.066576 4.145504 4.830874 4.001949 5.177955 20 H 3.540445 5.189965 5.897714 5.068151 6.122886 21 H 2.793986 3.682813 4.558008 3.525611 4.469062 22 C 4.408871 4.395705 4.919217 3.922347 5.642722 23 H 5.063806 5.364517 5.779669 4.940738 6.669407 24 H 5.038875 4.784060 5.426093 4.123004 5.879219 25 C 4.703541 3.642942 3.891196 3.093369 5.073282 26 H 4.901424 3.163401 3.515486 2.350537 4.472872 27 H 5.745011 4.570189 4.657922 3.954353 6.024054 28 C 4.112353 3.094655 3.016545 3.003197 4.622064 29 H 4.676200 2.803822 2.398471 2.711860 4.315980 30 H 4.648848 4.104674 3.889164 4.094743 5.617177 11 12 13 14 15 11 H 0.000000 12 H 1.769258 0.000000 13 C 2.179824 2.169606 0.000000 14 H 2.490757 2.530445 1.103883 0.000000 15 H 2.539054 3.088477 1.106837 1.770656 0.000000 16 C 3.475159 2.737849 1.536000 2.183075 2.176121 17 H 3.828991 2.640408 2.184571 2.468523 3.090333 18 H 4.327878 3.785619 2.180507 2.567458 2.457995 19 C 5.896666 5.882261 4.877008 5.906100 4.432150 20 H 6.865222 6.806948 5.640777 6.605437 5.159071 21 H 5.151625 5.257069 3.967389 4.948546 3.420830 22 C 6.153778 6.438997 5.645019 6.698694 5.091424 23 H 7.211363 7.408345 6.686012 7.747525 6.163995 24 H 6.249418 6.795327 5.763034 6.745082 5.026695 25 C 5.472789 5.807624 5.495159 6.566295 5.089346 26 H 4.695807 5.319118 4.947701 5.960890 4.458141 27 H 6.329994 6.736956 6.542843 7.600105 6.118070 28 C 5.190327 5.092089 5.269398 6.352684 5.186543 29 H 4.740367 4.708719 5.254287 6.277903 5.269536 30 H 6.225097 5.978770 6.261338 7.345418 6.223491 16 17 18 19 20 16 C 0.000000 17 H 1.109553 0.000000 18 H 1.108676 1.769813 0.000000 19 C 4.382272 5.291485 4.443033 0.000000 20 H 5.001907 5.888715 4.847269 1.099085 0.000000 21 H 3.604612 4.615091 3.591114 1.103739 1.774002 22 C 5.490864 6.424535 5.706333 1.578204 2.223321 23 H 6.407815 7.295575 6.582533 2.184326 2.414994 24 H 5.808895 6.829461 5.922665 2.187967 2.636406 25 C 5.555235 6.387001 6.050246 2.672735 3.587514 26 H 5.300610 6.175166 5.831791 3.136841 4.116387 27 H 6.649913 7.461636 7.153409 3.555131 4.319721 28 C 5.126769 5.741167 5.807498 3.116877 4.089863 29 H 5.330388 5.852120 6.153877 4.074309 5.101804 30 H 5.960388 6.494663 6.609835 3.600370 4.399366 21 22 23 24 25 21 H 0.000000 22 C 2.221864 0.000000 23 H 3.083653 1.105267 0.000000 24 H 2.437447 1.103375 1.772306 0.000000 25 C 3.093408 1.558323 2.178951 2.176231 0.000000 26 H 3.179119 2.172768 3.030423 2.333831 1.105603 27 H 4.093501 2.174502 2.340728 2.636060 1.103642 28 C 3.559121 2.687327 3.159761 3.565288 1.578628 29 H 4.330316 3.589635 4.135510 4.311704 2.217426 30 H 4.277526 3.128503 3.227067 4.119439 2.219218 26 27 28 29 30 26 H 0.000000 27 H 1.773911 0.000000 28 C 2.180227 2.186319 0.000000 29 H 2.393114 2.637358 1.099991 0.000000 30 H 3.072700 2.418372 1.104032 1.770424 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7318915 0.6377545 0.5664515 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9287152428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000082 0.000351 -0.000069 Rot= 1.000000 -0.000077 -0.000036 -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) = 0.688472106311E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.38D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.33D-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 -0.001221224 0.000011495 -0.000575561 2 6 0.000392781 -0.000891617 0.000967257 3 6 -0.000152019 -0.001189199 0.000581767 4 6 -0.000051759 -0.000836631 -0.000003602 5 1 -0.000102888 0.000102741 -0.000056656 6 1 0.000046943 -0.000124494 0.000163350 7 6 -0.000837786 -0.000749527 0.000509288 8 1 -0.000152253 -0.000067266 0.000060348 9 1 -0.000064978 -0.000119524 0.000058552 10 6 -0.000599783 0.000715657 0.000104125 11 1 -0.000104156 0.000061816 0.000023704 12 1 -0.000093084 0.000143719 0.000011363 13 6 0.001130031 0.000910234 -0.000463731 14 1 0.000112609 0.000161101 -0.000109077 15 1 0.000176165 0.000011351 -0.000013897 16 6 0.001266954 0.000776882 -0.000420154 17 1 0.000005974 0.000181770 -0.000087386 18 1 0.000268228 0.000086479 -0.000081138 19 6 -0.002004801 -0.000489905 -0.000889603 20 1 -0.000300223 0.000040354 -0.000119014 21 1 -0.000185210 -0.000199808 -0.000105538 22 6 -0.000168305 0.000650386 0.000083873 23 1 -0.000045767 0.000162802 0.000083239 24 1 0.000056831 0.000034857 -0.000002843 25 6 0.001153255 0.000445669 0.000192719 26 1 0.000147345 -0.000030581 -0.000003826 27 1 0.000152616 0.000107650 0.000050911 28 6 0.000961896 0.000063201 0.000030516 29 1 0.000142855 -0.000028758 -0.000011498 30 1 0.000069750 0.000059149 0.000022512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004801 RMS 0.000494408 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 = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.005874201 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.42102 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603688 -0.968893 -0.947951 2 6 0 1.232902 -0.953202 -0.755853 3 6 0 0.538116 0.185773 -0.531418 4 6 0 -0.867689 0.199464 -0.917503 5 1 0 -2.434578 -1.109876 -1.628899 6 1 0 0.797682 -1.781058 -1.315703 7 6 0 1.153225 1.392597 0.126085 8 1 0 1.029102 2.273864 -0.535004 9 1 0 0.590424 1.621660 1.054164 10 6 0 2.644866 1.207809 0.458120 11 1 0 2.947157 1.928612 1.238756 12 1 0 3.255597 1.444518 -0.434782 13 6 0 2.944222 -0.226646 0.913276 14 1 0 4.003382 -0.327614 1.207547 15 1 0 2.345001 -0.469319 1.811684 16 6 0 2.604479 -1.207686 -0.218737 17 1 0 3.349882 -1.124256 -1.036468 18 1 0 2.674336 -2.251032 0.149402 19 6 0 -1.734077 -1.572414 0.407176 20 1 0 -2.188569 -2.572944 0.428479 21 1 0 -0.788146 -1.629755 0.972972 22 6 0 -2.699465 -0.498957 1.045137 23 1 0 -3.728249 -0.737504 0.719179 24 1 0 -2.675689 -0.626706 2.140849 25 6 0 -2.408712 0.996281 0.716019 26 1 0 -1.696381 1.381397 1.468808 27 1 0 -3.344780 1.567531 0.840405 28 6 0 -1.818119 1.337525 -0.707583 29 1 0 -1.345542 2.330779 -0.700450 30 1 0 -2.624673 1.371806 -1.460644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.843131 0.000000 3 C 2.468619 1.352909 0.000000 4 C 1.381188 2.401510 1.457922 0.000000 5 H 1.083487 3.773217 3.423460 2.162312 0.000000 6 H 2.561529 1.090043 2.133284 2.618108 3.316034 7 C 3.785599 2.507377 1.505687 2.568412 4.713244 8 H 4.197330 3.241028 2.145041 2.836769 4.964210 9 H 3.941264 3.212297 2.139761 2.834821 4.879626 10 C 4.976473 2.852602 2.542073 3.904759 5.960542 11 H 5.821290 3.901536 3.460416 4.710887 6.813143 12 H 5.449821 3.153323 2.996411 4.334129 6.350507 13 C 4.969767 2.498498 2.836648 4.250175 6.014502 14 H 6.041245 3.452805 3.910963 5.340504 7.078466 15 H 4.843275 2.839570 3.030529 4.268151 5.923876 16 C 4.277551 1.494818 2.511842 3.811075 5.233566 17 H 4.956796 2.142337 3.142814 4.422023 5.814736 18 H 4.598864 2.140463 3.311340 4.437246 5.528616 19 C 1.489163 3.246386 3.022423 2.375911 2.202327 20 H 2.193085 3.966443 3.995839 3.353003 2.536512 21 H 2.189017 2.744303 2.705237 2.631780 3.122619 22 C 2.322492 4.348956 3.665558 2.774014 2.755696 23 H 2.710466 5.180277 4.540739 3.426287 2.706607 24 H 3.287395 4.875917 4.257896 3.647594 3.808227 25 C 2.697919 4.385002 3.301033 2.382869 3.152016 26 H 3.372414 4.356624 3.228529 2.788939 4.043163 27 H 3.558520 5.464184 4.343735 3.331341 3.754256 28 C 2.328803 3.815559 2.628576 1.497521 2.686749 29 H 3.318996 4.175641 2.859684 2.194986 3.726409 30 H 2.604637 4.558868 3.503337 2.180913 2.494632 6 7 8 9 10 6 H 0.000000 7 C 3.503891 0.000000 8 H 4.135872 1.108637 0.000000 9 H 4.151832 1.109300 1.772925 0.000000 10 C 3.935970 1.539281 2.175652 2.178824 0.000000 11 H 4.990706 2.177967 2.635215 2.383796 1.104686 12 H 4.149905 2.176520 2.378054 3.058021 1.107383 13 C 3.462972 2.539545 3.466663 2.996072 1.534419 14 H 4.330797 3.500297 4.318624 3.933380 2.182826 15 H 3.727654 2.779983 3.842341 2.832767 2.175962 16 C 2.190115 2.997751 3.834453 3.698904 2.508860 17 H 2.650110 3.537143 4.145445 4.418756 2.858210 18 H 2.426775 3.948463 4.863116 4.489880 3.472716 19 C 3.069470 4.148110 4.828738 4.003000 5.187232 20 H 3.547809 5.194665 5.896884 5.070402 6.136535 21 H 2.788508 3.690631 4.562305 3.532527 4.483572 22 C 4.409919 4.389289 4.907912 3.914137 5.640879 23 H 5.070878 5.358907 5.768336 4.932424 6.668508 24 H 5.034341 4.774667 5.412852 4.111390 5.874124 25 C 4.703453 3.632146 3.875028 3.082249 5.064574 26 H 4.896424 3.150125 3.498574 2.336479 4.460724 27 H 5.746463 4.557730 4.639127 3.941377 6.012604 28 C 4.115554 3.086571 3.002196 2.997593 4.614534 29 H 4.677515 2.794134 2.381081 2.707302 4.304266 30 H 4.655542 4.097640 3.875640 4.089442 5.610400 11 12 13 14 15 11 H 0.000000 12 H 1.769241 0.000000 13 C 2.179698 2.169564 0.000000 14 H 2.491414 2.529205 1.103907 0.000000 15 H 2.537895 3.088458 1.106840 1.770675 0.000000 16 C 3.475353 2.739492 1.536007 2.183058 2.176035 17 H 3.828686 2.639985 2.184437 2.469272 3.090421 18 H 4.327881 3.786322 2.180477 2.566237 2.458892 19 C 5.904461 5.891318 4.894253 5.925247 4.452903 20 H 6.877225 6.820862 5.664422 6.632398 5.185726 21 H 5.165763 5.271128 3.987838 4.970849 3.444802 22 C 6.149384 6.436616 5.651791 6.707004 5.102462 23 H 7.206884 7.407224 6.694813 7.757876 6.176558 24 H 6.241780 6.789993 5.766315 6.750593 5.033930 25 C 5.461486 5.797384 5.494394 6.565764 5.093747 26 H 4.681326 5.305632 4.942633 5.956197 4.458193 27 H 6.314866 6.723557 6.540331 7.597490 6.120927 28 C 5.181262 5.082171 5.268179 6.350613 5.190661 29 H 4.727528 4.693242 5.248486 6.270446 5.269865 30 H 6.216276 5.969528 6.261241 7.344276 6.228606 16 17 18 19 20 16 C 0.000000 17 H 1.109626 0.000000 18 H 1.108593 1.769823 0.000000 19 C 4.398620 5.303922 4.467781 0.000000 20 H 5.025547 5.909247 4.881532 1.099125 0.000000 21 H 3.620528 4.627813 3.612898 1.103721 1.774052 22 C 5.498318 6.427961 5.722748 1.578379 2.223219 23 H 6.419051 7.302864 6.603674 2.184296 2.413289 24 H 5.812517 6.830110 5.935239 2.187835 2.637676 25 C 5.555477 6.381951 6.058339 2.673708 3.587549 26 H 5.296089 6.165994 5.834256 3.139026 4.118415 27 H 6.649608 7.455660 7.161610 3.555462 4.318569 28 C 5.126055 5.733827 5.813288 3.117290 4.088965 29 H 5.324983 5.839280 6.154239 4.075869 5.102124 30 H 5.961555 6.488880 6.617907 3.598659 4.395454 21 22 23 24 25 21 H 0.000000 22 C 2.221948 0.000000 23 H 3.082975 1.105238 0.000000 24 H 2.435747 1.103390 1.772373 0.000000 25 C 3.096503 1.558395 2.178807 2.176122 0.000000 26 H 3.183988 2.172880 3.029880 2.333058 1.105632 27 H 4.095924 2.174562 2.339856 2.636952 1.103640 28 C 3.562284 2.687279 3.160695 3.564716 1.578572 29 H 4.335535 3.589929 4.136061 4.311495 2.217566 30 H 4.278398 3.127985 3.227800 4.119151 2.219351 26 27 28 29 30 26 H 0.000000 27 H 1.773909 0.000000 28 C 2.180234 2.186290 0.000000 29 H 2.393761 2.636993 1.099969 0.000000 30 H 3.073029 2.419027 1.103995 1.770226 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327081 0.6372571 0.5658724 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8906532691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000081 0.000347 -0.000074 Rot= 1.000000 -0.000077 -0.000037 -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) = 0.685758239409E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.71D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.49D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.30D-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 -0.001120244 0.000005008 -0.000532344 2 6 0.000372259 -0.000823294 0.000908438 3 6 -0.000141942 -0.001106641 0.000561930 4 6 -0.000043019 -0.000786170 0.000008137 5 1 -0.000091553 0.000094470 -0.000054295 6 1 0.000045830 -0.000114167 0.000151066 7 6 -0.000781946 -0.000708616 0.000513806 8 1 -0.000145392 -0.000062697 0.000063298 9 1 -0.000057497 -0.000116100 0.000059871 10 6 -0.000552988 0.000671276 0.000070769 11 1 -0.000093844 0.000058461 0.000018183 12 1 -0.000090735 0.000133308 0.000006451 13 6 0.001083435 0.000870020 -0.000458581 14 1 0.000106856 0.000153069 -0.000108252 15 1 0.000171396 0.000014112 -0.000013700 16 6 0.001165288 0.000723233 -0.000385624 17 1 0.000002340 0.000164398 -0.000080644 18 1 0.000245722 0.000082931 -0.000073462 19 6 -0.001899741 -0.000444342 -0.000824745 20 1 -0.000281642 0.000041296 -0.000110986 21 1 -0.000179062 -0.000184752 -0.000096534 22 6 -0.000195342 0.000608979 0.000045493 23 1 -0.000043176 0.000154919 0.000069626 24 1 0.000043746 0.000030261 -0.000005595 25 6 0.001098914 0.000406153 0.000187024 26 1 0.000142022 -0.000034976 -0.000004882 27 1 0.000148843 0.000102418 0.000051533 28 6 0.000895235 0.000043426 0.000025458 29 1 0.000131797 -0.000027858 -0.000012890 30 1 0.000064442 0.000051876 0.000021453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899741 RMS 0.000464197 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 = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006133519 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.59940 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609610 -0.968933 -0.950797 2 6 0 1.234790 -0.957505 -0.751028 3 6 0 0.537367 0.179885 -0.528368 4 6 0 -0.867828 0.195317 -0.917436 5 1 0 -2.440711 -1.104045 -1.632744 6 1 0 0.800259 -1.788593 -1.306476 7 6 0 1.149022 1.388792 0.128935 8 1 0 1.019697 2.270228 -0.530980 9 1 0 0.586701 1.614187 1.058300 10 6 0 2.641952 1.211426 0.458417 11 1 0 2.941396 1.932573 1.239891 12 1 0 3.250092 1.453123 -0.434921 13 6 0 2.950068 -0.221989 0.910750 14 1 0 4.010926 -0.317973 1.200631 15 1 0 2.355714 -0.468564 1.811329 16 6 0 2.610663 -1.203787 -0.220714 17 1 0 3.350981 -1.113837 -1.042461 18 1 0 2.689947 -2.247073 0.145448 19 6 0 -1.744259 -1.574724 0.402765 20 1 0 -2.206991 -2.571566 0.421404 21 1 0 -0.798396 -1.641521 0.967603 22 6 0 -2.700611 -0.495673 1.045310 23 1 0 -3.732010 -0.727770 0.723075 24 1 0 -2.673232 -0.624789 2.140791 25 6 0 -2.402791 0.998418 0.717022 26 1 0 -1.686931 1.379181 1.468725 27 1 0 -3.335621 1.574400 0.843842 28 6 0 -1.813368 1.337728 -0.707458 29 1 0 -1.337137 2.329218 -0.701291 30 1 0 -2.620792 1.374999 -1.459390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851430 0.000000 3 C 2.471383 1.352639 0.000000 4 C 1.380881 2.403683 1.458144 0.000000 5 H 1.083530 3.782619 3.425941 2.161936 0.000000 6 H 2.570179 1.089977 2.132949 2.621024 3.328505 7 C 3.786125 2.507349 1.505864 2.566507 4.712105 8 H 4.193050 3.242368 2.145270 2.831493 4.957219 9 H 3.941162 3.210496 2.139432 2.834145 4.878086 10 C 4.981529 2.854317 2.543050 3.904357 5.963877 11 H 5.824904 3.902411 3.460927 4.709810 6.814702 12 H 5.454281 3.157925 2.998124 4.332685 6.352883 13 C 4.981359 2.498933 2.837902 4.253555 6.025602 14 H 6.053331 3.453245 3.911894 5.343399 7.090102 15 H 4.858343 2.839226 3.033324 4.275292 5.938954 16 C 4.289391 1.494962 2.511525 3.813503 5.245966 17 H 4.963553 2.141877 3.139178 4.419034 5.821703 18 H 4.617530 2.141059 3.313269 4.444406 5.549066 19 C 1.489041 3.253756 3.025140 2.375733 2.202245 20 H 2.192768 3.978146 4.000506 3.352833 2.535305 21 H 2.188766 2.748712 2.709190 2.632901 3.122160 22 C 2.323510 4.350575 3.662969 2.772893 2.758558 23 H 2.713777 5.186026 4.540652 3.427376 2.712733 24 H 3.287498 4.872982 4.252041 3.644834 3.810948 25 C 2.698375 4.383242 3.296289 2.381709 3.153282 26 H 3.372492 4.350157 3.220899 2.786796 4.043972 27 H 3.559267 5.462858 4.339086 3.330762 3.756116 28 C 2.328393 3.815922 2.626523 1.497745 2.685511 29 H 3.318779 4.173708 2.857149 2.195565 3.724617 30 H 2.602916 4.561564 3.502723 2.181341 2.491614 6 7 8 9 10 6 H 0.000000 7 C 3.503972 0.000000 8 H 4.138065 1.108667 0.000000 9 H 4.149300 1.109381 1.773044 0.000000 10 C 3.937867 1.539109 2.175243 2.178562 0.000000 11 H 4.991547 2.177734 2.634943 2.383051 1.104727 12 H 4.155721 2.176365 2.377299 3.057662 1.107386 13 C 3.462949 2.539609 3.466420 2.996467 1.534346 14 H 4.330900 3.500296 4.317953 3.934313 2.182666 15 H 3.725940 2.781426 3.843480 2.834486 2.175930 16 C 2.190534 2.996684 3.833565 3.697739 2.509074 17 H 2.651638 3.533263 4.141063 4.415490 2.856958 18 H 2.426769 3.948954 4.863466 4.490687 3.472962 19 C 3.072754 4.150721 4.826488 4.004029 5.196593 20 H 3.555583 5.199308 5.895890 5.072561 6.150175 21 H 2.783660 3.698460 4.566509 3.539260 4.498286 22 C 4.411194 4.382993 4.896488 3.906162 5.639292 23 H 5.077981 5.353253 5.756680 4.924267 6.667677 24 H 5.030232 4.765680 5.399742 4.100240 5.869689 25 C 4.703351 3.621273 3.858554 3.071272 5.055857 26 H 4.891079 3.136521 3.481181 2.322301 4.448381 27 H 5.747965 4.545060 4.619861 3.928383 6.000974 28 C 4.118708 3.078622 2.987801 2.992434 4.607070 29 H 4.678791 2.784720 2.363716 2.703439 4.292731 30 H 4.662112 4.090778 3.862194 4.084604 5.603679 11 12 13 14 15 11 H 0.000000 12 H 1.769226 0.000000 13 C 2.179575 2.169526 0.000000 14 H 2.492066 2.527980 1.103931 0.000000 15 H 2.536735 3.088435 1.106842 1.770693 0.000000 16 C 3.475559 2.741154 1.536012 2.183031 2.175948 17 H 3.828513 2.639805 2.184298 2.469897 3.090478 18 H 4.327872 3.787089 2.180439 2.565117 2.459667 19 C 5.912467 5.900263 4.911684 5.944591 4.474083 20 H 6.889345 6.834557 5.688165 6.659457 5.212752 21 H 5.180187 5.285277 4.008652 4.993562 3.469311 22 C 6.145444 6.434264 5.658903 6.715686 5.114093 23 H 7.202699 7.405875 6.703820 7.768465 6.189658 24 H 6.235044 6.785114 5.770334 6.756923 5.042148 25 C 5.450356 5.786952 5.493635 6.565252 5.098325 26 H 4.666907 5.291836 4.937291 5.951284 4.458085 27 H 6.299690 6.709811 6.537689 7.594744 6.123809 28 C 5.172406 5.072101 5.267032 6.348586 5.195019 29 H 4.715015 4.677731 5.242848 6.263123 5.270483 30 H 6.207652 5.960111 6.261183 7.343130 6.233935 16 17 18 19 20 16 C 0.000000 17 H 1.109699 0.000000 18 H 1.108515 1.769836 0.000000 19 C 4.414936 5.316255 4.492265 0.000000 20 H 5.049051 5.929496 4.915429 1.099164 0.000000 21 H 3.636673 4.640705 3.634717 1.103702 1.774106 22 C 5.505803 6.431383 5.738925 1.578551 2.223117 23 H 6.430150 7.309920 6.624459 2.184281 2.411695 24 H 5.816484 6.831062 5.947847 2.187716 2.638866 25 C 5.555518 6.376778 6.065962 2.674600 3.587550 26 H 5.291053 6.156441 5.835910 3.140878 4.120163 27 H 6.649052 7.449524 7.169301 3.555835 4.317556 28 C 5.125257 5.726508 5.818770 3.117651 4.088012 29 H 5.319606 5.826618 6.154414 4.077432 5.102428 30 H 5.962598 6.483071 6.625621 3.596776 4.391354 21 22 23 24 25 21 H 0.000000 22 C 2.222032 0.000000 23 H 3.082341 1.105209 0.000000 24 H 2.434158 1.103404 1.772437 0.000000 25 C 3.099380 1.558454 2.178666 2.176020 0.000000 26 H 3.188301 2.172995 3.029453 2.332458 1.105665 27 H 4.098167 2.174633 2.339165 2.637663 1.103635 28 C 3.565378 2.687146 3.161312 3.564178 1.578510 29 H 4.340762 3.590221 4.136352 4.311466 2.217714 30 H 4.279114 3.127188 3.227940 4.118641 2.219483 26 27 28 29 30 26 H 0.000000 27 H 1.773913 0.000000 28 C 2.180247 2.186276 0.000000 29 H 2.394555 2.636499 1.099948 0.000000 30 H 3.073430 2.419838 1.103959 1.770033 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7336262 0.6367501 0.5652808 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8532185844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000079 0.000342 -0.000080 Rot= 1.000000 -0.000078 -0.000037 -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) = 0.683215261870E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.60D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.82D-08 Max=6.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.03D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.27D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022204 -0.000000734 -0.000489620 2 6 0.000351812 -0.000756128 0.000849503 3 6 -0.000131642 -0.001025077 0.000541080 4 6 -0.000034754 -0.000735404 0.000018888 5 1 -0.000080802 0.000086412 -0.000051731 6 1 0.000044497 -0.000104098 0.000138944 7 6 -0.000726685 -0.000668026 0.000517683 8 1 -0.000138575 -0.000058239 0.000066272 9 1 -0.000050059 -0.000112732 0.000060990 10 6 -0.000506405 0.000627008 0.000037856 11 1 -0.000083627 0.000055258 0.000012684 12 1 -0.000088276 0.000122836 0.000001620 13 6 0.001036116 0.000828818 -0.000452093 14 1 0.000100949 0.000144945 -0.000107047 15 1 0.000166279 0.000016722 -0.000013605 16 6 0.001067237 0.000669151 -0.000351474 17 1 -0.000000710 0.000147446 -0.000074048 18 1 0.000223865 0.000078984 -0.000065860 19 6 -0.001791986 -0.000399981 -0.000760636 20 1 -0.000262805 0.000041826 -0.000103019 21 1 -0.000172281 -0.000169736 -0.000087689 22 6 -0.000220852 0.000568111 0.000009536 23 1 -0.000040681 0.000146776 0.000056593 24 1 0.000031214 0.000026077 -0.000008040 25 6 0.001040483 0.000367567 0.000180041 26 1 0.000135792 -0.000038832 -0.000005904 27 1 0.000144471 0.000096793 0.000051547 28 6 0.000829256 0.000025940 0.000021097 29 1 0.000121072 -0.000026845 -0.000013877 30 1 0.000059300 0.000045161 0.000020310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791986 RMS 0.000434236 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 = 0.000000007 at pt 25 Maximum DWI gradient std dev = 0.006428976 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 6.77777 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615383 -0.969006 -0.953595 2 6 0 1.236694 -0.961726 -0.746208 3 6 0 0.536624 0.174057 -0.525226 4 6 0 -0.867930 0.191177 -0.917304 5 1 0 -2.446534 -1.098351 -1.636669 6 1 0 0.802933 -1.795945 -1.297422 7 6 0 1.144844 1.384954 0.132007 8 1 0 1.010094 2.266678 -0.526489 9 1 0 0.583211 1.606420 1.062831 10 6 0 2.639108 1.215042 0.458543 11 1 0 2.935938 1.936581 1.240710 12 1 0 3.244377 1.461615 -0.435414 13 6 0 2.956048 -0.217249 0.908085 14 1 0 4.018629 -0.308222 1.193334 15 1 0 2.366803 -0.467595 1.810981 16 6 0 2.616719 -1.199937 -0.222634 17 1 0 3.351908 -1.103852 -1.048381 18 1 0 2.705160 -2.243042 0.141715 19 6 0 -1.754521 -1.576940 0.398421 20 1 0 -2.225399 -2.570050 0.414388 21 1 0 -0.808904 -1.653081 0.962450 22 6 0 -2.701986 -0.492400 1.045291 23 1 0 -3.735841 -0.717918 0.726367 24 1 0 -2.671457 -0.623025 2.140523 25 6 0 -2.396805 1.000483 0.718047 26 1 0 -1.677231 1.376583 1.468606 27 1 0 -3.326199 1.581395 0.847510 28 6 0 -1.808664 1.337849 -0.707349 29 1 0 -1.328885 2.327610 -0.702246 30 1 0 -2.616980 1.377967 -1.458122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859617 0.000000 3 C 2.474111 1.352381 0.000000 4 C 1.380590 2.405806 1.458351 0.000000 5 H 1.083573 3.791801 3.428346 2.161564 0.000000 6 H 2.578817 1.089912 2.132631 2.623914 3.340772 7 C 3.786623 2.507311 1.506041 2.564647 4.710946 8 H 4.188699 3.243796 2.145516 2.826202 4.950172 9 H 3.941144 3.208588 2.139103 2.833665 4.876725 10 C 4.986471 2.855960 2.543991 3.903917 5.967030 11 H 5.828545 3.903262 3.461464 4.708807 6.816240 12 H 5.458361 3.162272 2.999634 4.330970 6.354755 13 C 4.992892 2.499421 2.839210 4.256954 6.036555 14 H 6.065314 3.453701 3.912851 5.346274 7.101517 15 H 4.873613 2.839106 3.036303 4.282641 5.954188 16 C 4.300967 1.495106 2.511218 3.815827 5.257978 17 H 4.970025 2.141410 3.135692 4.416029 5.828210 18 H 4.635727 2.141628 3.315076 4.451283 5.568924 19 C 1.488923 3.261293 3.027946 2.375587 2.202162 20 H 2.192451 3.989960 4.005218 3.352685 2.534094 21 H 2.188515 2.753535 2.713312 2.634055 3.121694 22 C 2.324523 4.352348 3.660503 2.771789 2.761402 23 H 2.716921 5.191727 4.540491 3.428268 2.718636 24 H 3.287638 4.870480 4.246567 3.642243 3.813621 25 C 2.698869 4.381395 3.291461 2.380506 3.154721 26 H 3.372340 4.343276 3.212879 2.784371 4.044733 27 H 3.560255 5.461446 4.334329 3.330219 3.758457 28 C 2.327998 3.816250 2.624492 1.497972 2.684322 29 H 3.318575 4.171794 2.854690 2.196151 3.722835 30 H 2.601159 4.564186 3.502129 2.181773 2.488591 6 7 8 9 10 6 H 0.000000 7 C 3.504039 0.000000 8 H 4.140309 1.108698 0.000000 9 H 4.146705 1.109465 1.773163 0.000000 10 C 3.939670 1.538935 2.174836 2.178314 0.000000 11 H 4.992352 2.177506 2.634545 2.382429 1.104767 12 H 4.161179 2.176209 2.376645 3.057370 1.107388 13 C 3.463011 2.539648 3.466213 2.996677 1.534274 14 H 4.331037 3.500272 4.317312 3.935097 2.182506 15 H 3.724563 2.782818 3.844564 2.835924 2.175891 16 C 2.190939 2.995638 3.832882 3.696378 2.509308 17 H 2.652977 3.529675 4.137262 4.412309 2.855902 18 H 2.426825 3.949309 4.863879 4.491045 3.473196 19 C 3.076429 4.153325 4.824102 4.005024 5.206030 20 H 3.563752 5.203877 5.894710 5.074611 6.163790 21 H 2.779469 3.706269 4.570581 3.545760 4.513185 22 C 4.412708 4.376830 4.884930 3.898445 5.637988 23 H 5.085109 5.347562 5.744681 4.916296 6.666936 24 H 5.026588 4.757127 5.386756 4.089585 5.865973 25 C 4.703238 3.610338 3.841755 3.060479 5.047157 26 H 4.885393 3.122606 3.463291 2.308046 4.435887 27 H 5.749512 4.532191 4.600100 3.915415 5.989189 28 C 4.121807 3.070822 2.973354 2.987764 4.599681 29 H 4.680021 2.775593 2.346365 2.700320 4.281379 30 H 4.668549 4.084100 3.848820 4.080272 5.597017 11 12 13 14 15 11 H 0.000000 12 H 1.769214 0.000000 13 C 2.179456 2.169495 0.000000 14 H 2.492711 2.526779 1.103957 0.000000 15 H 2.535584 3.088410 1.106844 1.770711 0.000000 16 C 3.475776 2.742825 1.536016 2.182996 2.175861 17 H 3.828472 2.639870 2.184154 2.470390 3.090502 18 H 4.327851 3.787918 2.180391 2.564104 2.460314 19 C 5.920700 5.909068 4.929298 5.964126 4.495696 20 H 6.901589 6.847989 5.711988 6.686592 5.240144 21 H 5.194896 5.299477 4.029819 5.016675 3.494353 22 C 6.142013 6.431944 5.666382 6.724768 5.126355 23 H 7.198857 7.404293 6.713052 7.779313 6.203331 24 H 6.229295 6.780727 5.775151 6.764134 5.051417 25 C 5.439449 5.776336 5.492907 6.564785 5.103109 26 H 4.652618 5.277760 4.931709 5.946189 4.457849 27 H 6.284514 6.695723 6.534938 7.591887 6.126737 28 C 5.163784 5.061867 5.265970 6.346613 5.199629 29 H 4.702839 4.662175 5.237378 6.255937 5.271394 30 H 6.199245 5.950499 6.261173 7.341986 6.239489 16 17 18 19 20 16 C 0.000000 17 H 1.109772 0.000000 18 H 1.108441 1.769849 0.000000 19 C 4.431205 5.328476 4.516453 0.000000 20 H 5.072387 5.949435 4.948909 1.099204 0.000000 21 H 3.653034 4.653757 3.656544 1.103683 1.774165 22 C 5.513335 6.434824 5.754861 1.578720 2.223017 23 H 6.441115 7.316752 6.644872 2.184284 2.410219 24 H 5.820836 6.832365 5.960512 2.187612 2.639966 25 C 5.555371 6.371514 6.073110 2.675406 3.587519 26 H 5.285522 6.146545 5.836753 3.142384 4.121624 27 H 6.648254 7.443256 7.176473 3.556253 4.316695 28 C 5.124385 5.719240 5.823943 3.117957 4.087008 29 H 5.314264 5.814169 6.154402 4.078989 5.102714 30 H 5.963524 6.477263 6.632976 3.594728 4.387080 21 22 23 24 25 21 H 0.000000 22 C 2.222116 0.000000 23 H 3.081756 1.105182 0.000000 24 H 2.432688 1.103416 1.772500 0.000000 25 C 3.102026 1.558500 2.178529 2.175924 0.000000 26 H 3.192030 2.173113 3.029147 2.332035 1.105703 27 H 4.100222 2.174715 2.338659 2.638188 1.103627 28 C 3.568391 2.686928 3.161603 3.563679 1.578442 29 H 4.345975 3.590509 4.136377 4.311621 2.217872 30 H 4.279669 3.126113 3.227473 4.117910 2.219614 26 27 28 29 30 26 H 0.000000 27 H 1.773924 0.000000 28 C 2.180265 2.186278 0.000000 29 H 2.395495 2.635876 1.099928 0.000000 30 H 3.073902 2.420809 1.103922 1.769847 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346544 0.6362313 0.5646747 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8163228041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000077 0.000337 -0.000086 Rot= 1.000000 -0.000078 -0.000037 -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) = 0.680841204357E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.20D-06 Max=2.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.81D-08 Max=6.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-08 Max=1.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=7.81D-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 -0.000927190 -0.000005785 -0.000447486 2 6 0.000331410 -0.000690346 0.000790655 3 6 -0.000121180 -0.000944722 0.000519341 4 6 -0.000026953 -0.000684486 0.000028766 5 1 -0.000070634 0.000078580 -0.000048982 6 1 0.000042949 -0.000094316 0.000127017 7 6 -0.000672112 -0.000627804 0.000520745 8 1 -0.000131788 -0.000053938 0.000069245 9 1 -0.000042668 -0.000109399 0.000061854 10 6 -0.000460267 0.000583001 0.000005575 11 1 -0.000073569 0.000052200 0.000007237 12 1 -0.000085719 0.000112346 -0.000003078 13 6 0.000988145 0.000786711 -0.000444347 14 1 0.000094897 0.000136743 -0.000105478 15 1 0.000160833 0.000019165 -0.000013621 16 6 0.000972923 0.000614885 -0.000317884 17 1 -0.000003204 0.000130971 -0.000067623 18 1 0.000202712 0.000074672 -0.000058365 19 6 -0.001681930 -0.000357016 -0.000697448 20 1 -0.000243797 0.000041930 -0.000095136 21 1 -0.000164893 -0.000154830 -0.000079022 22 6 -0.000244649 0.000527881 -0.000023942 23 1 -0.000038268 0.000138400 0.000044189 24 1 0.000019293 0.000022310 -0.000010200 25 6 0.000978116 0.000330087 0.000171793 26 1 0.000128664 -0.000042110 -0.000006868 27 1 0.000139488 0.000090795 0.000050941 28 6 0.000764303 0.000010784 0.000017490 29 1 0.000110723 -0.000025728 -0.000014453 30 1 0.000054365 0.000039019 0.000019083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681930 RMS 0.000404607 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 = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.006769870 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.95615 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620997 -0.969114 -0.956341 2 6 0 1.238614 -0.965858 -0.741398 3 6 0 0.535891 0.168295 -0.521988 4 6 0 -0.867993 0.187048 -0.917101 5 1 0 -2.452035 -1.092806 -1.640667 6 1 0 0.805701 -1.803099 -1.288558 7 6 0 1.140693 1.381079 0.135327 8 1 0 1.000271 2.263224 -0.521470 9 1 0 0.579982 1.598323 1.067802 10 6 0 2.636342 1.218655 0.458477 11 1 0 2.930820 1.940649 1.241169 12 1 0 3.238438 1.469970 -0.436306 13 6 0 2.962173 -0.212423 0.905271 14 1 0 4.026500 -0.298360 1.185632 15 1 0 2.378287 -0.466393 1.810636 16 6 0 2.622645 -1.196146 -0.224491 17 1 0 3.352673 -1.094341 -1.054220 18 1 0 2.719953 -2.238956 0.138231 19 6 0 -1.764852 -1.579058 0.394151 20 1 0 -2.243759 -2.568403 0.407440 21 1 0 -0.819659 -1.664401 0.957536 22 6 0 -2.703611 -0.489141 1.045068 23 1 0 -3.739755 -0.707961 0.729009 24 1 0 -2.670419 -0.621409 2.140035 25 6 0 -2.390775 1.002468 0.719090 26 1 0 -1.667316 1.373594 1.468453 27 1 0 -3.316532 1.588505 0.851392 28 6 0 -1.804014 1.337891 -0.707253 29 1 0 -1.320790 2.325958 -0.703301 30 1 0 -2.613233 1.380716 -1.456848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.867680 0.000000 3 C 2.476798 1.352133 0.000000 4 C 1.380314 2.407874 1.458546 0.000000 5 H 1.083617 3.800749 3.430674 2.161195 0.000000 6 H 2.587424 1.089849 2.132328 2.626770 3.352811 7 C 3.787094 2.507259 1.506218 2.562836 4.709772 8 H 4.184276 3.245327 2.145781 2.820893 4.943072 9 H 3.941218 3.206560 2.138775 2.833402 4.875563 10 C 4.991291 2.857523 2.544890 3.903433 5.969995 11 H 5.832222 3.904089 3.462029 4.707889 6.817768 12 H 5.462022 3.166328 3.000910 4.328952 6.356083 13 C 5.004361 2.499967 2.840574 4.260374 6.047356 14 H 6.077186 3.454173 3.913833 5.349128 7.112702 15 H 4.889087 2.839225 3.039472 4.290206 5.969581 16 C 4.312267 1.495248 2.510925 3.818048 5.269593 17 H 4.976210 2.140937 3.132377 4.413024 5.834258 18 H 4.653433 2.142170 3.316757 4.457867 5.588166 19 C 1.488810 3.268990 3.030836 2.375472 2.202078 20 H 2.192136 4.001862 4.009964 3.352559 2.532885 21 H 2.188263 2.758773 2.717588 2.635235 3.121223 22 C 2.325524 4.354292 3.658177 2.770710 2.764213 23 H 2.719878 5.197380 4.540260 3.428955 2.724278 24 H 3.287816 4.868454 4.241512 3.639838 3.816231 25 C 2.699400 4.379474 3.286562 2.379263 3.156324 26 H 3.371951 4.336001 3.204485 2.781668 4.045435 27 H 3.561482 5.459955 4.329473 3.329713 3.761269 28 C 2.327619 3.816544 2.622486 1.498202 2.683185 29 H 3.318381 4.169898 2.852305 2.196741 3.721065 30 H 2.599373 4.566728 3.501558 2.182208 2.485576 6 7 8 9 10 6 H 0.000000 7 C 3.504091 0.000000 8 H 4.142616 1.108729 0.000000 9 H 4.144039 1.109550 1.773280 0.000000 10 C 3.941367 1.538758 2.174431 2.178082 0.000000 11 H 4.993125 2.177283 2.634003 2.381949 1.104807 12 H 4.166236 2.176052 2.376110 3.057157 1.107392 13 C 3.463164 2.539656 3.466047 2.996673 1.534202 14 H 4.331213 3.500221 4.316709 3.935706 2.182345 15 H 3.723549 2.784143 3.845576 2.837033 2.175848 16 C 2.191327 2.994619 3.832432 3.694801 2.509561 17 H 2.654113 3.526412 4.134110 4.409222 2.855054 18 H 2.426944 3.949522 4.864374 4.490912 3.473416 19 C 3.080495 4.155910 4.821555 4.005970 5.215538 20 H 3.572297 5.208356 5.893320 5.076534 6.177362 21 H 2.775963 3.714022 4.574477 3.551975 4.528247 22 C 4.414472 4.370815 4.873222 3.891016 5.636999 23 H 5.092256 5.341846 5.732319 4.908549 6.666307 24 H 5.023451 4.749040 5.373888 4.079461 5.863036 25 C 4.703117 3.599360 3.824616 3.049925 5.038508 26 H 4.879375 3.108407 3.444888 2.293768 4.423294 27 H 5.751101 4.519140 4.579823 3.902531 5.977281 28 C 4.124845 3.063185 2.958846 2.983636 4.592375 29 H 4.681196 2.766765 2.329017 2.697998 4.270216 30 H 4.674838 4.077619 3.835513 4.076498 5.590418 11 12 13 14 15 11 H 0.000000 12 H 1.769206 0.000000 13 C 2.179341 2.169470 0.000000 14 H 2.493343 2.525613 1.103984 0.000000 15 H 2.534450 3.088383 1.106846 1.770726 0.000000 16 C 3.476005 2.744493 1.536018 2.182952 2.175774 17 H 3.828568 2.640182 2.184004 2.470742 3.090493 18 H 4.327820 3.788806 2.180334 2.563207 2.460824 19 C 5.929174 5.917697 4.947089 5.983844 4.517748 20 H 6.913965 6.861111 5.735869 6.713779 5.267895 21 H 5.209887 5.313684 4.051323 5.040174 3.519924 22 C 6.139149 6.429661 5.674259 6.734282 5.139290 23 H 7.195416 7.402467 6.722533 7.790443 6.217613 24 H 6.224627 6.776872 5.780830 6.772295 5.061815 25 C 5.428823 5.765548 5.492237 6.564392 5.108129 26 H 4.638541 5.263442 4.925930 5.940956 4.457527 27 H 6.269397 6.681306 6.532103 7.588946 6.129741 28 C 5.155417 5.051454 5.265002 6.344701 5.204503 29 H 4.691014 4.646564 5.232079 6.248890 5.272597 30 H 6.191070 5.940667 6.261218 7.340849 6.245281 16 17 18 19 20 16 C 0.000000 17 H 1.109844 0.000000 18 H 1.108372 1.769864 0.000000 19 C 4.447411 5.340579 4.540312 0.000000 20 H 5.095519 5.969033 4.981911 1.099242 0.000000 21 H 3.669592 4.666957 3.678345 1.103664 1.774228 22 C 5.520927 6.438311 5.770550 1.578885 2.222918 23 H 6.451947 7.323368 6.664892 2.184303 2.408870 24 H 5.825619 6.834074 5.973256 2.187522 2.640968 25 C 5.555054 6.366194 6.079783 2.676124 3.587459 26 H 5.279525 6.136357 5.836791 3.143532 4.122788 27 H 6.647227 7.436889 7.183119 3.556717 4.315996 28 C 5.123447 5.712054 5.828804 3.118207 4.085957 29 H 5.308969 5.801969 6.154203 4.080532 5.102979 30 H 5.964339 6.471480 6.639968 3.592521 4.382651 21 22 23 24 25 21 H 0.000000 22 C 2.222200 0.000000 23 H 3.081227 1.105156 0.000000 24 H 2.431348 1.103427 1.772559 0.000000 25 C 3.104425 1.558533 2.178397 2.175835 0.000000 26 H 3.195149 2.173234 3.028969 2.331796 1.105746 27 H 4.102077 2.174809 2.338344 2.638518 1.103617 28 C 3.571307 2.686624 3.161558 3.563223 1.578370 29 H 4.351147 3.590790 4.136130 4.311964 2.218038 30 H 4.280058 3.124759 3.226390 4.116958 2.219744 26 27 28 29 30 26 H 0.000000 27 H 1.773941 0.000000 28 C 2.180289 2.186297 0.000000 29 H 2.396580 2.635128 1.099909 0.000000 30 H 3.074442 2.421937 1.103885 1.769668 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7358024 0.6356983 0.5640523 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7798648669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000074 0.000331 -0.000093 Rot= 1.000000 -0.000078 -0.000037 -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) = 0.678633610885E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.63D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.81D-08 Max=6.07D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=9.77D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.02D-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 -0.000835341 -0.000010170 -0.000406049 2 6 0.000311037 -0.000626185 0.000732110 3 6 -0.000110612 -0.000865823 0.000496864 4 6 -0.000019598 -0.000633564 0.000037865 5 1 -0.000061054 0.000070993 -0.000046066 6 1 0.000041191 -0.000084850 0.000115322 7 6 -0.000618316 -0.000587997 0.000522802 8 1 -0.000125013 -0.000049849 0.000072182 9 1 -0.000035325 -0.000106077 0.000062396 10 6 -0.000414814 0.000539400 -0.000025862 11 1 -0.000063732 0.000049278 0.000001876 12 1 -0.000083071 0.000101883 -0.000007585 13 6 0.000939627 0.000743792 -0.000435422 14 1 0.000088708 0.000128480 -0.000103561 15 1 0.000155082 0.000021424 -0.000013755 16 6 0.000882474 0.000560714 -0.000285023 17 1 -0.000005171 0.000115036 -0.000061395 18 1 0.000182326 0.000070034 -0.000051015 19 6 -0.001570034 -0.000315664 -0.000635392 20 1 -0.000224712 0.000041602 -0.000087361 21 1 -0.000156929 -0.000140106 -0.000070556 22 6 -0.000266522 0.000488372 -0.000054840 23 1 -0.000035928 0.000129817 0.000032472 24 1 0.000008056 0.000018967 -0.000012098 25 6 0.000911982 0.000293915 0.000162298 26 1 0.000120656 -0.000044769 -0.000007750 27 1 0.000133871 0.000084449 0.000049708 28 6 0.000700702 -0.000002046 0.000014675 29 1 0.000100788 -0.000024514 -0.000014613 30 1 0.000049672 0.000033460 0.000017771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570034 RMS 0.000375403 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 = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.007168199 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.13452 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626442 -0.969256 -0.959027 2 6 0 1.240551 -0.969891 -0.736604 3 6 0 0.535171 0.162608 -0.518648 4 6 0 -0.868014 0.182939 -0.916822 5 1 0 -2.457204 -1.087420 -1.644732 6 1 0 0.808560 -1.810037 -1.279908 7 6 0 1.136574 1.377163 0.138920 8 1 0 0.990202 2.259879 -0.515860 9 1 0 0.577049 1.589855 1.073259 10 6 0 2.633669 1.222262 0.458194 11 1 0 2.926088 1.944789 1.241218 12 1 0 3.232257 1.478159 -0.437648 13 6 0 2.968452 -0.207511 0.902296 14 1 0 4.034550 -0.288386 1.177502 15 1 0 2.390188 -0.464940 1.810291 16 6 0 2.628439 -1.192429 -0.226279 17 1 0 3.353289 -1.085351 -1.059971 18 1 0 2.734295 -2.234831 0.135026 19 6 0 -1.775235 -1.581068 0.389967 20 1 0 -2.262028 -2.566633 0.400574 21 1 0 -0.830646 -1.675442 0.952885 22 6 0 -2.705510 -0.485898 1.044624 23 1 0 -3.743764 -0.697913 0.730948 24 1 0 -2.670181 -0.619936 2.139319 25 6 0 -2.384727 1.004368 0.720142 26 1 0 -1.657234 1.370208 1.468270 27 1 0 -3.306649 1.595712 0.855467 28 6 0 -1.799422 1.337856 -0.707168 29 1 0 -1.312852 2.324265 -0.704438 30 1 0 -2.609547 1.383254 -1.455574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875608 0.000000 3 C 2.479440 1.351896 0.000000 4 C 1.380054 2.409884 1.458727 0.000000 5 H 1.083660 3.809449 3.432921 2.160831 0.000000 6 H 2.595980 1.089789 2.132039 2.629579 3.364593 7 C 3.787536 2.507193 1.506394 2.561080 4.708590 8 H 4.179777 3.246971 2.146068 2.815567 4.935926 9 H 3.941397 3.204395 2.138447 2.833380 4.874625 10 C 4.995979 2.858995 2.545737 3.902902 5.972764 11 H 5.835946 3.904892 3.462626 4.707065 6.819298 12 H 5.465220 3.170050 3.001917 4.326595 6.356824 13 C 5.015759 2.500572 2.841994 4.263815 6.057998 14 H 6.088939 3.454661 3.914840 5.351960 7.123646 15 H 4.904770 2.839598 3.042837 4.297996 5.985138 16 C 4.323279 1.495389 2.510653 3.820166 5.280795 17 H 4.982107 2.140458 3.129253 4.410040 5.839844 18 H 4.670617 2.142681 3.318305 4.464149 5.606759 19 C 1.488704 3.276838 3.033804 2.375389 2.201993 20 H 2.191825 4.013828 4.014729 3.352455 2.531687 21 H 2.188012 2.764423 2.722002 2.636434 3.120749 22 C 2.326509 4.356423 3.656008 2.769659 2.766970 23 H 2.722627 5.202988 4.539964 3.429430 2.729617 24 H 3.288034 4.866953 4.236915 3.637639 3.818762 25 C 2.699963 4.377494 3.281610 2.377986 3.158078 26 H 3.371322 4.328359 3.195744 2.778694 4.046068 27 H 3.562941 5.458392 4.324530 3.329246 3.764539 28 C 2.327256 3.816805 2.620509 1.498435 2.682101 29 H 3.318198 4.168017 2.849994 2.197331 3.719313 30 H 2.597569 4.569187 3.501009 2.182648 2.482584 6 7 8 9 10 6 H 0.000000 7 C 3.504127 0.000000 8 H 4.144995 1.108760 0.000000 9 H 4.141287 1.109638 1.773394 0.000000 10 C 3.942950 1.538579 2.174032 2.177870 0.000000 11 H 4.993868 2.177067 2.633298 2.381633 1.104845 12 H 4.170845 2.175895 2.375713 3.057032 1.107395 13 C 3.463414 2.539629 3.465928 2.996426 1.534131 14 H 4.331432 3.500139 4.316154 3.936112 2.182184 15 H 3.722924 2.785385 3.846502 2.837759 2.175798 16 C 2.191696 2.993632 3.832246 3.692981 2.509833 17 H 2.655031 3.523513 4.131683 4.406236 2.854427 18 H 2.427126 3.949586 4.864970 4.490236 3.473622 19 C 3.084948 4.158460 4.818822 4.006855 5.225108 20 H 3.581196 5.212723 5.891694 5.078312 6.190871 21 H 2.773171 3.721679 4.578150 3.557846 4.543445 22 C 4.416501 4.364964 4.861347 3.883911 5.636359 23 H 5.099413 5.336116 5.719571 4.901070 6.665817 24 H 5.020866 4.741454 5.361130 4.069909 5.860947 25 C 4.702995 3.588364 3.807119 3.039672 5.029950 26 H 4.873046 3.093959 3.425960 2.279539 4.410668 27 H 5.752730 4.505933 4.559011 3.889804 5.965289 28 C 4.127812 3.055729 2.944270 2.980107 4.585163 29 H 4.682308 2.758250 2.311658 2.696533 4.259243 30 H 4.680965 4.071348 3.822267 4.073337 5.583883 11 12 13 14 15 11 H 0.000000 12 H 1.769202 0.000000 13 C 2.179234 2.169454 0.000000 14 H 2.493956 2.524493 1.104013 0.000000 15 H 2.533343 3.088356 1.106848 1.770740 0.000000 16 C 3.476245 2.746146 1.536019 2.182898 2.175689 17 H 3.828802 2.640743 2.183849 2.470943 3.090450 18 H 4.327779 3.789752 2.180266 2.562434 2.461186 19 C 5.937907 5.926112 4.965049 6.003736 4.540244 20 H 6.926482 6.873872 5.759783 6.740988 5.295992 21 H 5.225157 5.327848 4.073148 5.064042 3.546017 22 C 6.136920 6.427420 5.682571 6.744263 5.152943 23 H 7.192439 7.400390 6.732288 7.801878 6.232546 24 H 6.221144 6.773591 5.787444 6.781478 5.073423 25 C 5.418549 5.754604 5.491663 6.564108 5.113424 26 H 4.624775 5.248933 4.920010 5.935646 4.457171 27 H 6.254412 6.666577 6.529219 7.585957 6.132856 28 C 5.147331 5.040845 5.264139 6.342860 5.209655 29 H 4.679550 4.630884 5.226954 6.241983 5.274090 30 H 6.183144 5.930587 6.261324 7.339721 6.251324 16 17 18 19 20 16 C 0.000000 17 H 1.109917 0.000000 18 H 1.108309 1.769880 0.000000 19 C 4.463535 5.352553 4.563800 0.000000 20 H 5.118403 5.988253 5.014365 1.099280 0.000000 21 H 3.686326 4.680290 3.700084 1.103644 1.774294 22 C 5.528598 6.441872 5.785985 1.579046 2.222821 23 H 6.462647 7.329779 6.684497 2.184339 2.407655 24 H 5.830882 6.836246 5.986104 2.187449 2.641865 25 C 5.554590 6.360862 6.085981 2.676747 3.587370 26 H 5.273102 6.125938 5.836041 3.144311 4.123647 27 H 6.645989 7.430463 7.189235 3.557225 4.315469 28 C 5.122455 5.704983 5.833350 3.118398 4.084865 29 H 5.303730 5.790057 6.153816 4.082052 5.103221 30 H 5.965050 6.465751 6.646594 3.590168 4.378089 21 22 23 24 25 21 H 0.000000 22 C 2.222284 0.000000 23 H 3.080759 1.105131 0.000000 24 H 2.430146 1.103436 1.772616 0.000000 25 C 3.106561 1.558552 2.178270 2.175755 0.000000 26 H 3.197632 2.173359 3.028923 2.331746 1.105794 27 H 4.103722 2.174914 2.338224 2.638648 1.103603 28 C 3.574110 2.686234 3.161171 3.562816 1.578293 29 H 4.356248 3.591063 4.135605 4.312495 2.218213 30 H 4.280279 3.123129 3.224684 4.115787 2.219874 26 27 28 29 30 26 H 0.000000 27 H 1.773964 0.000000 28 C 2.180319 2.186333 0.000000 29 H 2.397807 2.634258 1.099891 0.000000 30 H 3.075050 2.423221 1.103846 1.769499 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7370808 0.6351487 0.5634111 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7437218891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000072 0.000325 -0.000099 Rot= 1.000000 -0.000077 -0.000037 -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) = 0.676589482966E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=4.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.81D-08 Max=6.04D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=9.54D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.20D-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 -0.000746831 -0.000013887 -0.000365441 2 6 0.000290695 -0.000563889 0.000674131 3 6 -0.000099993 -0.000788635 0.000473806 4 6 -0.000012704 -0.000582835 0.000046274 5 1 -0.000052063 0.000063678 -0.000042999 6 1 0.000039234 -0.000075737 0.000103903 7 6 -0.000565372 -0.000548660 0.000523632 8 1 -0.000118220 -0.000046036 0.000075054 9 1 -0.000028029 -0.000102739 0.000062541 10 6 -0.000370274 0.000496350 -0.000056203 11 1 -0.000054188 0.000046478 -0.000003365 12 1 -0.000080349 0.000091498 -0.000011832 13 6 0.000890696 0.000700166 -0.000425394 14 1 0.000082396 0.000120174 -0.000101317 15 1 0.000149056 0.000023484 -0.000014016 16 6 0.000796060 0.000506944 -0.000253075 17 1 -0.000006646 0.000099706 -0.000055388 18 1 0.000162765 0.000065116 -0.000043851 19 6 -0.001456829 -0.000276116 -0.000574707 20 1 -0.000205658 0.000040831 -0.000079732 21 1 -0.000148429 -0.000125650 -0.000062321 22 6 -0.000286248 0.000449667 -0.000083036 23 1 -0.000033642 0.000121061 0.000021513 24 1 -0.000002417 0.000016049 -0.000013759 25 6 0.000842276 0.000259218 0.000151594 26 1 0.000111795 -0.000046761 -0.000008524 27 1 0.000127605 0.000077794 0.000047837 28 6 0.000638758 -0.000012548 0.000012670 29 1 0.000091302 -0.000023209 -0.000014364 30 1 0.000045255 0.000028487 0.000016370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456829 RMS 0.000346726 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 = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.007641657 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.31289 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631702 -0.969434 -0.961644 2 6 0 1.242505 -0.973818 -0.731833 3 6 0 0.534469 0.157006 -0.515197 4 6 0 -0.867989 0.178858 -0.916460 5 1 0 -2.462024 -1.082205 -1.648856 6 1 0 0.811505 -1.816741 -1.271496 7 6 0 1.132494 1.373201 0.142817 8 1 0 0.979863 2.256657 -0.509587 9 1 0 0.574451 1.580974 1.079253 10 6 0 2.631102 1.225858 0.457666 11 1 0 2.921790 1.949017 1.240804 12 1 0 3.225815 1.486151 -0.439494 13 6 0 2.974900 -0.202511 0.899147 14 1 0 4.042790 -0.278301 1.168914 15 1 0 2.402530 -0.463216 1.809939 16 6 0 2.634097 -1.188802 -0.227990 17 1 0 3.353768 -1.076935 -1.065628 18 1 0 2.748156 -2.230686 0.132131 19 6 0 -1.785654 -1.582965 0.385880 20 1 0 -2.280159 -2.564748 0.393803 21 1 0 -0.841850 -1.686161 0.948526 22 6 0 -2.707710 -0.482675 1.043945 23 1 0 -3.747883 -0.687794 0.732131 24 1 0 -2.670809 -0.618601 2.138362 25 6 0 -2.378696 1.006178 0.721193 26 1 0 -1.647049 1.366423 1.468061 27 1 0 -3.296589 1.602997 0.859703 28 6 0 -1.794892 1.337748 -0.707089 29 1 0 -1.305075 2.322534 -0.705631 30 1 0 -2.605915 1.385593 -1.454313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.883383 0.000000 3 C 2.482030 1.351669 0.000000 4 C 1.379809 2.411832 1.458895 0.000000 5 H 1.083704 3.817881 3.435083 2.160471 0.000000 6 H 2.604457 1.089732 2.131763 2.632330 3.376083 7 C 3.787948 2.507113 1.506568 2.559385 4.707406 8 H 4.175199 3.248745 2.146378 2.810222 4.928744 9 H 3.941694 3.202076 2.138120 2.833625 4.873940 10 C 5.000524 2.860365 2.546523 3.902315 5.975326 11 H 5.839728 3.905670 3.463257 4.706344 6.820843 12 H 5.467907 3.173394 3.002616 4.323857 6.356927 13 C 5.027076 2.501240 2.843471 4.267278 6.068470 14 H 6.100558 3.455168 3.915871 5.354767 7.134333 15 H 4.920666 2.840243 3.046406 4.306019 6.000858 16 C 4.333983 1.495528 2.510404 3.822184 5.291566 17 H 4.987713 2.139973 3.126345 4.407096 5.844965 18 H 4.687244 2.143160 3.319717 4.470117 5.624669 19 C 1.488604 3.284827 3.036842 2.375336 2.201906 20 H 2.191520 4.025827 4.019497 3.352371 2.530507 21 H 2.187764 2.770483 2.726536 2.637641 3.120276 22 C 2.327469 4.358762 3.654016 2.768644 2.769653 23 H 2.725145 5.208549 4.539609 3.429684 2.734611 24 H 3.288292 4.866028 4.232818 3.635662 3.821197 25 C 2.700552 4.375474 3.276627 2.376679 3.159972 26 H 3.370449 4.320392 3.186694 2.775461 4.046621 27 H 3.564625 5.456770 4.319519 3.328818 3.768246 28 C 2.326912 3.817032 2.618568 1.498670 2.681075 29 H 3.318024 4.166148 2.847754 2.197918 3.717588 30 H 2.595759 4.571557 3.500482 2.183090 2.479633 6 7 8 9 10 6 H 0.000000 7 C 3.504146 0.000000 8 H 4.147459 1.108792 0.000000 9 H 4.138439 1.109728 1.773504 0.000000 10 C 3.944407 1.538397 2.173641 2.177680 0.000000 11 H 4.994586 2.176860 2.632412 2.381503 1.104881 12 H 4.174951 2.175737 2.375477 3.057010 1.107399 13 C 3.463771 2.539560 3.465864 2.995899 1.534061 14 H 4.331698 3.500023 4.315658 3.936283 2.182025 15 H 3.722718 2.786524 3.847322 2.838043 2.175744 16 C 2.192043 2.992686 3.832359 3.690893 2.510124 17 H 2.655710 3.521017 4.130065 4.403362 2.854037 18 H 2.427373 3.949491 4.865687 4.488963 3.473813 19 C 3.089786 4.160960 4.815873 4.007664 5.234727 20 H 3.590421 5.216957 5.889805 5.079927 6.204294 21 H 2.771124 3.729195 4.581543 3.563308 4.558749 22 C 4.418809 4.359298 4.849287 3.877173 5.636108 23 H 5.106571 5.330392 5.706420 4.893912 6.665497 24 H 5.018882 4.734405 5.348471 4.060979 5.859780 25 C 4.702878 3.577385 3.789252 3.029798 5.021532 26 H 4.866435 3.079314 3.406504 2.265450 4.398093 27 H 5.754394 4.492606 4.537649 3.877324 5.953267 28 C 4.130697 3.048473 2.929618 2.977241 4.578056 29 H 4.683344 2.750062 2.294278 2.695986 4.248464 30 H 4.686910 4.065302 3.809076 4.070855 5.577412 11 12 13 14 15 11 H 0.000000 12 H 1.769202 0.000000 13 C 2.179134 2.169447 0.000000 14 H 2.494545 2.523434 1.104042 0.000000 15 H 2.532275 3.088330 1.106850 1.770752 0.000000 16 C 3.476497 2.747770 1.536020 2.182836 2.175605 17 H 3.829179 2.641557 2.183689 2.470981 3.090371 18 H 4.327727 3.790751 2.180188 2.561797 2.461391 19 C 5.946917 5.934268 4.983169 6.023791 4.563186 20 H 6.939147 6.886212 5.783700 6.768185 5.324420 21 H 5.240699 5.341915 4.095270 5.088256 3.572621 22 C 6.135401 6.425230 5.691354 6.754750 5.167366 23 H 7.189998 7.398054 6.742345 7.813646 6.248175 24 H 6.218958 6.770930 5.795068 6.791764 5.086332 25 C 5.408706 5.743528 5.491229 6.563980 5.119044 26 H 4.611437 5.234300 4.914024 5.930335 4.456854 27 H 6.239648 6.651565 6.526331 7.582967 6.136134 28 C 5.139555 5.030022 5.263393 6.341099 5.215098 29 H 4.668459 4.615119 5.222007 6.235217 5.275873 30 H 6.175486 5.920223 6.261497 7.338607 6.257632 16 17 18 19 20 16 C 0.000000 17 H 1.109989 0.000000 18 H 1.108251 1.769897 0.000000 19 C 4.479554 5.364382 4.586869 0.000000 20 H 5.140989 6.007051 5.046189 1.099317 0.000000 21 H 3.703210 4.693738 3.721713 1.103624 1.774364 22 C 5.536365 6.445538 5.801157 1.579201 2.222727 23 H 6.473215 7.335995 6.703659 2.184391 2.406582 24 H 5.836676 6.838943 5.999080 2.187394 2.642647 25 C 5.554006 6.355567 6.091707 2.677274 3.587256 26 H 5.266306 6.115369 5.834529 3.144712 4.124193 27 H 6.644566 7.424027 7.194820 3.557779 4.315124 28 C 5.121419 5.698065 5.837576 3.118530 4.083739 29 H 5.298557 5.778478 6.153238 4.083537 5.103438 30 H 5.965660 6.460104 6.652846 3.587684 4.373425 21 22 23 24 25 21 H 0.000000 22 C 2.222368 0.000000 23 H 3.080357 1.105108 0.000000 24 H 2.429092 1.103443 1.772671 0.000000 25 C 3.108418 1.558557 2.178149 2.175684 0.000000 26 H 3.199458 2.173486 3.029011 2.331889 1.105846 27 H 4.105143 2.175029 2.338304 2.638573 1.103588 28 C 3.576783 2.685757 3.160435 3.562460 1.578213 29 H 4.361244 3.591322 4.134797 4.313212 2.218397 30 H 4.280331 3.121230 3.222353 4.114403 2.220002 26 27 28 29 30 26 H 0.000000 27 H 1.773993 0.000000 28 C 2.180357 2.186386 0.000000 29 H 2.399173 2.633274 1.099876 0.000000 30 H 3.075721 2.424657 1.103807 1.769341 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7385012 0.6345794 0.5627485 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7077373245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000069 0.000317 -0.000106 Rot= 1.000000 -0.000077 -0.000037 -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) = 0.674705216745E-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=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=4.99D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.81D-08 Max=6.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=9.32D-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 -0.000661890 -0.000016916 -0.000325807 2 6 0.000270403 -0.000503727 0.000617026 3 6 -0.000089394 -0.000713438 0.000450332 4 6 -0.000006231 -0.000532466 0.000054091 5 1 -0.000043675 0.000056661 -0.000039813 6 1 0.000037089 -0.000067007 0.000092811 7 6 -0.000513341 -0.000509849 0.000522999 8 1 -0.000111376 -0.000042572 0.000077819 9 1 -0.000020774 -0.000099352 0.000062199 10 6 -0.000326887 0.000454033 -0.000085172 11 1 -0.000045015 0.000043777 -0.000008450 12 1 -0.000077565 0.000081241 -0.000015736 13 6 0.000841529 0.000655953 -0.000414328 14 1 0.000075982 0.000111847 -0.000098771 15 1 0.000142793 0.000025328 -0.000014417 16 6 0.000713843 0.000453904 -0.000222240 17 1 -0.000007668 0.000085057 -0.000049625 18 1 0.000144105 0.000059969 -0.000036919 19 6 -0.001342942 -0.000238593 -0.000515684 20 1 -0.000186752 0.000039618 -0.000072282 21 1 -0.000139443 -0.000111549 -0.000054354 22 6 -0.000303577 0.000411837 -0.000108372 23 1 -0.000031399 0.000112155 0.000011397 24 1 -0.000012035 0.000013554 -0.000015209 25 6 0.000769234 0.000226195 0.000139705 26 1 0.000102128 -0.000048040 -0.000009157 27 1 0.000120658 0.000070875 0.000045335 28 6 0.000578766 -0.000020774 0.000011460 29 1 0.000082296 -0.000021821 -0.000013712 30 1 0.000041137 0.000024100 0.000014874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342942 RMS 0.000318694 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 = 0.000000005 at pt 24 Maximum DWI gradient std dev = 0.008213883 at pt 36 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.49125 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636761 -0.969646 -0.964180 2 6 0 1.244476 -0.977627 -0.727092 3 6 0 0.533788 0.151499 -0.511628 4 6 0 -0.867913 0.174816 -0.916004 5 1 0 -2.466479 -1.077175 -1.653030 6 1 0 0.814529 -1.823187 -1.263351 7 6 0 1.128463 1.369190 0.147049 8 1 0 0.969230 2.253569 -0.502573 9 1 0 0.572237 1.571635 1.085839 10 6 0 2.628657 1.229441 0.456864 11 1 0 2.917981 1.953347 1.239865 12 1 0 3.219092 1.493909 -0.441904 13 6 0 2.981529 -0.197424 0.895807 14 1 0 4.051233 -0.268110 1.159838 15 1 0 2.415338 -0.461200 1.809575 16 6 0 2.639614 -1.185283 -0.229618 17 1 0 3.354122 -1.069150 -1.071180 18 1 0 2.761498 -2.226543 0.129586 19 6 0 -1.796086 -1.584740 0.381904 20 1 0 -2.298097 -2.562763 0.387144 21 1 0 -0.853247 -1.696508 0.944491 22 6 0 -2.710239 -0.479476 1.043010 23 1 0 -3.752127 -0.677630 0.732499 24 1 0 -2.672372 -0.617395 2.137150 25 6 0 -2.372727 1.007890 0.722232 26 1 0 -1.636840 1.362247 1.467835 27 1 0 -3.286408 1.610333 0.864056 28 6 0 -1.790431 1.337573 -0.707010 29 1 0 -1.297460 2.320772 -0.706851 30 1 0 -2.602324 1.387746 -1.453077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.890986 0.000000 3 C 2.484562 1.351454 0.000000 4 C 1.379580 2.413711 1.459051 0.000000 5 H 1.083747 3.826023 3.437155 2.160116 0.000000 6 H 2.612825 1.089678 2.131498 2.635010 3.387240 7 C 3.788330 2.507017 1.506740 2.557758 4.706229 8 H 4.170538 3.250661 2.146717 2.804859 4.921534 9 H 3.942126 3.199587 2.137794 2.834168 4.873539 10 C 5.004911 2.861618 2.547236 3.901667 5.977670 11 H 5.843576 3.906424 3.463923 4.705735 6.822413 12 H 5.470026 3.176308 3.002963 4.320693 6.356336 13 C 5.038302 2.501974 2.845006 4.270765 6.078760 14 H 6.112027 3.455692 3.916924 5.357546 7.144745 15 H 4.936774 2.841178 3.050183 4.314283 6.016742 16 C 4.344360 1.495665 2.510184 3.824101 5.301884 17 H 4.993021 2.139482 3.123679 4.404216 5.849616 18 H 4.703274 2.143605 3.320983 4.475758 5.641853 19 C 1.488512 3.292942 3.039939 2.375312 2.201818 20 H 2.191225 4.037822 4.024249 3.352307 2.529355 21 H 2.187521 2.776944 2.731167 2.638846 3.119808 22 C 2.328397 4.361328 3.652223 2.767670 2.772236 23 H 2.727411 5.214062 4.539204 3.429711 2.739211 24 H 3.288590 4.865732 4.229265 3.633927 3.823514 25 C 2.701164 4.373440 3.271642 2.375351 3.161986 26 H 3.369336 4.312157 3.177390 2.771990 4.047083 27 H 3.566522 5.455107 4.314464 3.328429 3.772361 28 C 2.326588 3.817227 2.616666 1.498907 2.680113 29 H 3.317860 4.164287 2.845580 2.198495 3.715899 30 H 2.593961 4.573829 3.499976 2.183535 2.476746 6 7 8 9 10 6 H 0.000000 7 C 3.504148 0.000000 8 H 4.150019 1.108824 0.000000 9 H 4.135482 1.109819 1.773609 0.000000 10 C 3.945724 1.538212 2.173260 2.177514 0.000000 11 H 4.995279 2.176663 2.631322 2.381585 1.104916 12 H 4.178495 2.175580 2.375425 3.057103 1.107403 13 C 3.464240 2.539444 3.465860 2.995058 1.533992 14 H 4.332016 3.499869 4.315231 3.936185 2.181869 15 H 3.722965 2.787538 3.848016 2.837822 2.175683 16 C 2.192364 2.991787 3.832805 3.688505 2.510432 17 H 2.656132 3.518969 4.129345 4.400609 2.853899 18 H 2.427686 3.949228 4.866544 4.487030 3.473986 19 C 3.095001 4.163393 4.812680 4.008388 5.244385 20 H 3.599938 5.221036 5.887621 5.081362 6.217602 21 H 2.769854 3.736521 4.584596 3.568296 4.574123 22 C 4.421408 4.353842 4.837029 3.870857 5.636290 23 H 5.113714 5.324696 5.692850 4.887143 6.665381 24 H 5.017552 4.727935 5.335901 4.052726 5.859613 25 C 4.702780 3.566469 3.771013 3.020402 5.013316 26 H 4.859586 3.064543 3.386527 2.251618 4.385677 27 H 5.756093 4.479211 4.515737 3.865207 5.941285 28 C 4.133490 3.041441 2.914888 2.975112 4.571065 29 H 4.684291 2.742217 2.276868 2.696425 4.237880 30 H 4.692651 4.059497 3.795932 4.069121 5.571005 11 12 13 14 15 11 H 0.000000 12 H 1.769208 0.000000 13 C 2.179043 2.169450 0.000000 14 H 2.495103 2.522449 1.104072 0.000000 15 H 2.531257 3.088306 1.106852 1.770761 0.000000 16 C 3.476761 2.749351 1.536019 2.182764 2.175523 17 H 3.829705 2.642630 2.183523 2.470844 3.090254 18 H 4.327665 3.791801 2.180099 2.561307 2.461427 19 C 5.956222 5.942116 5.001434 6.043991 4.586575 20 H 6.951968 6.898064 5.807583 6.795328 5.353162 21 H 5.256505 5.355818 4.117661 5.112789 3.599722 22 C 6.134675 6.423097 5.700653 6.765783 5.182614 23 H 7.188172 7.395451 6.752733 7.825775 6.264548 24 H 6.218190 6.768934 5.803784 6.803235 5.100636 25 C 5.399391 5.732352 5.490989 6.564064 5.125047 26 H 4.598670 5.219627 4.908067 5.925124 4.456668 27 H 6.225218 6.636310 6.523498 7.580040 6.139638 28 C 5.132120 5.018968 5.262780 6.339431 5.220851 29 H 4.657752 4.599254 5.217238 6.228592 5.277938 30 H 6.168112 5.909536 6.261744 7.337507 6.264218 16 17 18 19 20 16 C 0.000000 17 H 1.110062 0.000000 18 H 1.108198 1.769915 0.000000 19 C 4.495437 5.376051 4.609462 0.000000 20 H 5.163220 6.025378 5.077291 1.099352 0.000000 21 H 3.720209 4.707278 3.743179 1.103604 1.774437 22 C 5.544247 6.449340 5.816054 1.579350 2.222635 23 H 6.483652 7.342025 6.722347 2.184460 2.405661 24 H 5.843054 6.842229 6.012205 2.187356 2.643305 25 C 5.553340 6.350372 6.096970 2.677699 3.587119 26 H 5.259212 6.104752 5.832297 3.144731 4.124422 27 H 6.642991 7.417642 7.199877 3.558373 4.314966 28 C 5.120353 5.691342 5.841479 3.118602 4.082588 29 H 5.293461 5.767281 6.152466 4.084977 5.103628 30 H 5.966176 6.454567 6.658715 3.585087 4.368695 21 22 23 24 25 21 H 0.000000 22 C 2.222452 0.000000 23 H 3.080026 1.105086 0.000000 24 H 2.428196 1.103449 1.772723 0.000000 25 C 3.109982 1.558548 2.178034 2.175622 0.000000 26 H 3.200607 2.173615 3.029234 2.332228 1.105903 27 H 4.106329 2.175154 2.338584 2.638291 1.103569 28 C 3.579304 2.685197 3.159348 3.562158 1.578129 29 H 4.366095 3.591565 4.133707 4.314110 2.218588 30 H 4.280213 3.119073 3.219405 4.112813 2.220130 26 27 28 29 30 26 H 0.000000 27 H 1.774027 0.000000 28 C 2.180402 2.186457 0.000000 29 H 2.400669 2.632183 1.099864 0.000000 30 H 3.076449 2.426236 1.103767 1.769197 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7400765 0.6339871 0.5620614 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6717053274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000065 0.000309 -0.000114 Rot= 1.000000 -0.000077 -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) = 0.672976534621E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.08D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.81D-08 Max=5.98D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=9.12D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.53D-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 -0.000580782 -0.000019223 -0.000287328 2 6 0.000250191 -0.000445979 0.000561141 3 6 -0.000078871 -0.000640536 0.000426641 4 6 -0.000000191 -0.000482680 0.000061403 5 1 -0.000035900 0.000049979 -0.000036532 6 1 0.000034769 -0.000058701 0.000082111 7 6 -0.000462278 -0.000471612 0.000520633 8 1 -0.000104438 -0.000039536 0.000080437 9 1 -0.000013554 -0.000095878 0.000061270 10 6 -0.000284893 0.000412628 -0.000112452 11 1 -0.000036295 0.000041146 -0.000013337 12 1 -0.000074734 0.000071173 -0.000019199 13 6 0.000792343 0.000611297 -0.000402310 14 1 0.000069482 0.000103523 -0.000095945 15 1 0.000136338 0.000026938 -0.000014968 16 6 0.000636028 0.000401968 -0.000192714 17 1 -0.000008282 0.000071162 -0.000044130 18 1 0.000126415 0.000054655 -0.000030271 19 6 -0.001229089 -0.000203304 -0.000458651 20 1 -0.000168129 0.000037969 -0.000065056 21 1 -0.000130036 -0.000097904 -0.000046697 22 6 -0.000318246 0.000374930 -0.000130665 23 1 -0.000029181 0.000103133 0.000002213 24 1 -0.000020697 0.000011477 -0.000016480 25 6 0.000693165 0.000195033 0.000126671 26 1 0.000091727 -0.000048555 -0.000009609 27 1 0.000112995 0.000063758 0.000042210 28 6 0.000521000 -0.000026792 0.000011007 29 1 0.000073798 -0.000020356 -0.000012676 30 1 0.000037346 0.000020288 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229089 RMS 0.000291439 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.008918478 at pt 36 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 7.66962 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641598 -0.969893 -0.966625 2 6 0 1.246462 -0.981306 -0.722389 3 6 0 0.533133 0.146101 -0.507930 4 6 0 -0.867782 0.170828 -0.915441 5 1 0 -2.470546 -1.072344 -1.657241 6 1 0 0.817624 -1.829350 -1.255505 7 6 0 1.124493 1.365126 0.151650 8 1 0 0.958283 2.250631 -0.494737 9 1 0 0.570462 1.561792 1.093072 10 6 0 2.626354 1.233003 0.455754 11 1 0 2.914723 1.957795 1.238333 12 1 0 3.212069 1.501392 -0.444944 13 6 0 2.988355 -0.192251 0.892259 14 1 0 4.059892 -0.257821 1.150236 15 1 0 2.428642 -0.458870 1.809190 16 6 0 2.644985 -1.181894 -0.231152 17 1 0 3.354366 -1.062064 -1.076620 18 1 0 2.774280 -2.222424 0.127429 19 6 0 -1.806503 -1.586385 0.378054 20 1 0 -2.315777 -2.560695 0.380615 21 1 0 -0.864811 -1.706429 0.940815 22 6 0 -2.713127 -0.476308 1.041801 23 1 0 -3.756512 -0.667458 0.731995 24 1 0 -2.674939 -0.616309 2.135670 25 6 0 -2.366874 1.009500 0.723242 26 1 0 -1.626712 1.357694 1.467605 27 1 0 -3.276181 1.617683 0.868471 28 6 0 -1.786046 1.337338 -0.706926 29 1 0 -1.290009 2.318983 -0.708060 30 1 0 -2.598758 1.389732 -1.451887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.898391 0.000000 3 C 2.487026 1.351250 0.000000 4 C 1.379367 2.415515 1.459192 0.000000 5 H 1.083791 3.833847 3.439130 2.159767 0.000000 6 H 2.621048 1.089629 2.131245 2.637602 3.398016 7 C 3.788682 2.506904 1.506909 2.556207 4.705067 8 H 4.165793 3.252736 2.147085 2.799480 4.914311 9 H 3.942713 3.196908 2.137471 2.835041 4.873461 10 C 5.009124 2.862741 2.547865 3.900946 5.979780 11 H 5.847500 3.907153 3.464627 4.705246 6.824018 12 H 5.471516 3.178739 3.002912 4.317055 6.354990 13 C 5.049420 2.502776 2.846598 4.274272 6.088852 14 H 6.123327 3.456233 3.917996 5.360293 7.154859 15 H 4.953094 2.842424 3.054175 4.322794 6.032788 16 C 4.354384 1.495799 2.509998 3.825917 5.311722 17 H 4.998024 2.138986 3.121285 4.401424 5.853787 18 H 4.718661 2.144013 3.322097 4.481055 5.658262 19 C 1.488427 3.301165 3.043086 2.375315 2.201730 20 H 2.190941 4.049769 4.028963 3.352263 2.528240 21 H 2.187283 2.783796 2.735868 2.640035 3.119350 22 C 2.329286 4.364141 3.650652 2.766745 2.774695 23 H 2.729402 5.219528 4.538760 3.429508 2.743371 24 H 3.288928 4.866118 4.226301 3.632448 3.825692 25 C 2.701790 4.371425 3.266694 2.374012 3.164099 26 H 3.367990 4.303734 3.167906 2.768310 4.047445 27 H 3.568611 5.453428 4.309398 3.328080 3.776839 28 C 2.326289 3.817389 2.614812 1.499144 2.679218 29 H 3.317706 4.162427 2.843470 2.199058 3.714258 30 H 2.592193 4.575992 3.499488 2.183982 2.473950 6 7 8 9 10 6 H 0.000000 7 C 3.504131 0.000000 8 H 4.152685 1.108856 0.000000 9 H 4.132402 1.109911 1.773708 0.000000 10 C 3.946887 1.538026 2.172892 2.177376 0.000000 11 H 4.995950 2.176479 2.630008 2.381906 1.104948 12 H 4.181413 2.175424 2.375582 3.057324 1.107408 13 C 3.464831 2.539273 3.465923 2.993860 1.533926 14 H 4.332389 3.499671 4.314886 3.935782 2.181717 15 H 3.723700 2.788405 3.848562 2.837029 2.175617 16 C 2.192657 2.990944 3.833623 3.685787 2.510760 17 H 2.656273 3.517419 4.129618 4.397989 2.854033 18 H 2.428068 3.948785 4.867562 4.484370 3.474141 19 C 3.100579 4.165743 4.809209 4.009019 5.254066 20 H 3.609703 5.224935 5.885114 5.082605 6.230766 21 H 2.769389 3.743602 4.587243 3.572738 4.589528 22 C 4.424312 4.348629 4.824562 3.865027 5.636954 23 H 5.120826 5.319060 5.678856 4.880843 6.665510 24 H 5.016924 4.722087 5.323409 4.045215 5.860527 25 C 4.702716 3.555676 3.752406 3.011602 5.005380 26 H 4.852562 3.049741 3.366054 2.238192 4.373552 27 H 5.757825 4.465820 4.493289 3.853600 5.929438 28 C 4.136176 3.034660 2.900081 2.973803 4.564207 29 H 4.685134 2.734733 2.259424 2.697920 4.227496 30 H 4.698161 4.053952 3.782832 4.068215 5.564661 11 12 13 14 15 11 H 0.000000 12 H 1.769220 0.000000 13 C 2.178965 2.169467 0.000000 14 H 2.495621 2.521553 1.104103 0.000000 15 H 2.530301 3.088285 1.106854 1.770768 0.000000 16 C 3.477038 2.750875 1.536017 2.182684 2.175445 17 H 3.830384 2.643968 2.183351 2.470519 3.090098 18 H 4.327593 3.792898 2.179999 2.560977 2.461282 19 C 5.965842 5.949602 5.019829 6.064317 4.610411 20 H 6.964952 6.909355 5.831391 6.822368 5.382193 21 H 5.272564 5.369487 4.140287 5.137609 3.627300 22 C 6.134833 6.421032 5.710512 6.777409 5.198747 23 H 7.187051 7.392578 6.763485 7.838297 6.281718 24 H 6.218967 6.767650 5.813673 6.815977 5.116435 25 C 5.390719 5.721121 5.491015 6.564431 5.131507 26 H 4.586645 5.205026 4.902264 5.920142 4.456734 27 H 6.211261 6.620874 6.520800 7.577260 6.143454 28 C 5.125059 5.007665 5.262313 6.337868 5.226930 29 H 4.647438 4.583274 5.212650 6.222108 5.280282 30 H 6.161042 5.898484 6.262070 7.336422 6.271100 16 17 18 19 20 16 C 0.000000 17 H 1.110133 0.000000 18 H 1.108152 1.769935 0.000000 19 C 4.511152 5.387537 4.631515 0.000000 20 H 5.185027 6.043173 5.107564 1.099385 0.000000 21 H 3.737286 4.720879 3.764416 1.103583 1.774513 22 C 5.552263 6.453315 5.830663 1.579492 2.222549 23 H 6.493955 7.347882 6.740523 2.184544 2.404897 24 H 5.850070 6.846168 6.025498 2.187337 2.643833 25 C 5.552640 6.345350 6.101786 2.678019 3.586962 26 H 5.251922 6.094214 5.829412 3.144368 4.124334 27 H 6.641311 7.411381 7.204418 3.559004 4.315000 28 C 5.119270 5.684860 5.845052 3.118614 4.081424 29 H 5.288455 5.756521 6.151493 4.086356 5.103790 30 H 5.966598 6.449171 6.664191 3.582404 4.363945 21 22 23 24 25 21 H 0.000000 22 C 2.222536 0.000000 23 H 3.079773 1.105066 0.000000 24 H 2.427469 1.103453 1.772772 0.000000 25 C 3.111238 1.558524 2.177925 2.175572 0.000000 26 H 3.201070 2.173746 3.029589 2.332763 1.105964 27 H 4.107269 2.175287 2.339063 2.637804 1.103548 28 C 3.581653 2.684556 3.157916 3.561912 1.578043 29 H 4.370758 3.591787 4.132339 4.315180 2.218786 30 H 4.279930 3.116675 3.215861 4.111030 2.220255 26 27 28 29 30 26 H 0.000000 27 H 1.774064 0.000000 28 C 2.180456 2.186543 0.000000 29 H 2.402284 2.630998 1.099855 0.000000 30 H 3.077228 2.427946 1.103726 1.769070 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7418203 0.6333678 0.5613460 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6353508157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000061 0.000300 -0.000122 Rot= 1.000000 -0.000076 -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) = 0.671398410053E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.16D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.81D-08 Max=5.95D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=8.92D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.67D-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 -0.000503820 -0.000020761 -0.000250204 2 6 0.000230101 -0.000390947 0.000506888 3 6 -0.000068490 -0.000570252 0.000402941 4 6 0.000005426 -0.000433728 0.000068291 5 1 -0.000028749 0.000043672 -0.000033188 6 1 0.000032291 -0.000050859 0.000071875 7 6 -0.000412236 -0.000433999 0.000516251 8 1 -0.000097357 -0.000037013 0.000082861 9 1 -0.000006365 -0.000092275 0.000059644 10 6 -0.000244540 0.000372340 -0.000137683 11 1 -0.000028121 0.000038552 -0.000017989 12 1 -0.000071878 0.000061355 -0.000022118 13 6 0.000743394 0.000566366 -0.000389424 14 1 0.000062921 0.000095232 -0.000092871 15 1 0.000129743 0.000028297 -0.000015681 16 6 0.000562831 0.000351542 -0.000164715 17 1 -0.000008542 0.000058106 -0.000038921 18 1 0.000109774 0.000049241 -0.000023964 19 6 -0.001116102 -0.000170460 -0.000403972 20 1 -0.000149939 0.000035898 -0.000058105 21 1 -0.000120286 -0.000084824 -0.000039403 22 6 -0.000329992 0.000338990 -0.000149711 23 1 -0.000026980 0.000094032 -0.000005941 24 1 -0.000028298 0.000009800 -0.000017599 25 6 0.000614483 0.000165921 0.000112533 26 1 0.000080695 -0.000048259 -0.000009836 27 1 0.000104584 0.000056525 0.000038492 28 6 0.000465727 -0.000030704 0.000011241 29 1 0.000065829 -0.000018823 -0.000011279 30 1 0.000033896 0.000017034 0.000011587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116102 RMS 0.000265109 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.009800475 at pt 72 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 7.84797 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646191 -0.970170 -0.968961 2 6 0 1.248461 -0.984843 -0.717732 3 6 0 0.532513 0.140827 -0.504091 4 6 0 -0.867590 0.166910 -0.914756 5 1 0 -2.474203 -1.067727 -1.661474 6 1 0 0.820777 -1.835201 -1.247991 7 6 0 1.120601 1.361006 0.156656 8 1 0 0.947008 2.247855 -0.485992 9 1 0 0.569193 1.551404 1.101010 10 6 0 2.624216 1.236536 0.454300 11 1 0 2.912081 1.962374 1.236136 12 1 0 3.204731 1.508553 -0.448681 13 6 0 2.995394 -0.186998 0.888482 14 1 0 4.068783 -0.247445 1.140070 15 1 0 2.442472 -0.456204 1.808773 16 6 0 2.650202 -1.178658 -0.232587 17 1 0 3.354510 -1.055750 -1.081938 18 1 0 2.786455 -2.218358 0.125704 19 6 0 -1.816875 -1.587891 0.374347 20 1 0 -2.333123 -2.558563 0.374236 21 1 0 -0.876508 -1.715865 0.937536 22 6 0 -2.716405 -0.473182 1.040298 23 1 0 -3.761052 -0.657327 0.730562 24 1 0 -2.678578 -0.615333 2.133904 25 6 0 -2.361210 1.011001 0.724204 26 1 0 -1.616799 1.352797 1.467387 27 1 0 -3.266010 1.625004 0.872870 28 6 0 -1.781744 1.337051 -0.706828 29 1 0 -1.282726 2.317177 -0.709214 30 1 0 -2.595195 1.391572 -1.450766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.905570 0.000000 3 C 2.489412 1.351058 0.000000 4 C 1.379169 2.417235 1.459320 0.000000 5 H 1.083834 3.841321 3.441000 2.159426 0.000000 6 H 2.629080 1.089586 2.131002 2.640090 3.408354 7 C 3.789002 2.506773 1.507074 2.554740 4.703931 8 H 4.160965 3.254983 2.147487 2.794091 4.907090 9 H 3.943481 3.194022 2.137152 2.836280 4.873749 10 C 5.013143 2.863719 2.548394 3.900145 5.981639 11 H 5.851505 3.907853 3.465366 4.704885 6.825666 12 H 5.472312 3.180629 3.002414 4.312891 6.352824 13 C 5.060411 2.503649 2.848247 4.277799 6.098726 14 H 6.134433 3.456790 3.919084 5.363001 7.164648 15 H 4.969621 2.844002 3.058387 4.331558 6.048989 16 C 4.364024 1.495930 2.509853 3.827632 5.321048 17 H 5.002709 2.138485 3.119194 4.398747 5.857466 18 H 4.733351 2.144381 3.323048 4.485990 5.673842 19 C 1.488351 3.309469 3.046268 2.375343 2.201640 20 H 2.190672 4.061616 4.033613 3.352236 2.527175 21 H 2.187054 2.791021 2.740608 2.641193 3.118905 22 C 2.330125 4.367222 3.649331 2.765876 2.776999 23 H 2.731097 5.224944 4.538294 3.429075 2.747043 24 H 3.289302 4.867237 4.223967 3.631241 3.827705 25 C 2.702425 4.369473 3.261831 2.372673 3.166281 26 H 3.366428 4.295232 3.158344 2.764462 4.047697 27 H 3.570867 5.451767 4.304368 3.327772 3.781622 28 C 2.326018 3.817519 2.613013 1.499381 2.678396 29 H 3.317563 4.160566 2.841419 2.199599 3.712680 30 H 2.590477 4.578032 3.499016 2.184427 2.471272 6 7 8 9 10 6 H 0.000000 7 C 3.504093 0.000000 8 H 4.155469 1.108888 0.000000 9 H 4.129188 1.110003 1.773799 0.000000 10 C 3.947880 1.537837 2.172543 2.177268 0.000000 11 H 4.996600 2.176309 2.628447 2.382495 1.104977 12 H 4.183637 2.175270 2.375978 3.057685 1.107413 13 C 3.465552 2.539041 3.466059 2.992266 1.533862 14 H 4.332822 3.499427 4.314635 3.935036 2.181570 15 H 3.724961 2.789101 3.848934 2.835594 2.175545 16 C 2.192918 2.990164 3.834850 3.682705 2.511105 17 H 2.656110 3.516415 4.130983 4.395510 2.854458 18 H 2.428526 3.948148 4.868757 4.480913 3.474275 19 C 3.106501 4.167992 4.805433 4.009556 5.263751 20 H 3.619662 5.228630 5.882253 5.083647 6.243748 21 H 2.769755 3.750380 4.589413 3.576565 4.604916 22 C 4.427530 4.343696 4.811882 3.859766 5.638153 23 H 5.127886 5.313527 5.664443 4.875115 6.665935 24 H 5.017048 4.716905 5.310986 4.038519 5.862603 25 C 4.702707 3.545085 3.733456 3.003545 4.997819 26 H 4.845450 3.035036 3.345134 2.225362 4.361889 27 H 5.759592 4.452530 4.470344 3.842688 5.917844 28 C 4.138738 3.028166 2.885207 2.973404 4.557500 29 H 4.685856 2.727632 2.241952 2.700541 4.217315 30 H 4.703408 4.048689 3.769777 4.068226 5.558378 11 12 13 14 15 11 H 0.000000 12 H 1.769238 0.000000 13 C 2.178899 2.169497 0.000000 14 H 2.496094 2.520762 1.104135 0.000000 15 H 2.529421 3.088270 1.106856 1.770771 0.000000 16 C 3.477327 2.752326 1.536015 2.182594 2.175372 17 H 3.831224 2.645580 2.183175 2.469993 3.089900 18 H 4.327512 3.794039 2.179888 2.560821 2.460941 19 C 5.975792 5.956666 5.038330 6.084743 4.634688 20 H 6.978102 6.920003 5.855071 6.849245 5.411479 21 H 5.288857 5.382840 4.163107 5.162671 3.655328 22 C 6.135972 6.419049 5.720979 6.789675 5.215827 23 H 7.186734 7.389437 6.774637 7.851242 6.299737 24 H 6.221417 6.767123 5.824818 6.830075 5.133827 25 C 5.382824 5.709896 5.491393 6.565169 5.138516 26 H 4.575567 5.190638 4.896776 5.915551 4.457209 27 H 6.197951 6.605342 6.518341 7.574737 6.147691 28 C 5.118411 4.996097 5.262013 6.336428 5.233356 29 H 4.637529 4.567167 5.208246 6.215768 5.282897 30 H 6.154295 5.887020 6.262479 7.335353 6.278293 16 17 18 19 20 16 C 0.000000 17 H 1.110205 0.000000 18 H 1.108113 1.769956 0.000000 19 C 4.526656 5.398812 4.652952 0.000000 20 H 5.206332 6.060368 5.136884 1.099416 0.000000 21 H 3.754392 4.734505 3.785349 1.103562 1.774591 22 C 5.560432 6.457499 5.844963 1.579627 2.222467 23 H 6.504123 7.353579 6.758144 2.184643 2.404298 24 H 5.857773 6.850822 6.038968 2.187337 2.644223 25 C 5.551964 6.340589 6.106179 2.678235 3.586789 26 H 5.244566 6.083919 5.825968 3.143631 4.123935 27 H 6.639587 7.405337 7.208469 3.559665 4.315223 28 C 5.118187 5.678671 5.848289 3.118568 4.080261 29 H 5.283555 5.746261 6.150316 4.087661 5.103923 30 H 5.966928 6.443944 6.669258 3.579668 4.359229 21 22 23 24 25 21 H 0.000000 22 C 2.222621 0.000000 23 H 3.079600 1.105048 0.000000 24 H 2.426916 1.103454 1.772817 0.000000 25 C 3.112177 1.558486 2.177823 2.175532 0.000000 26 H 3.200853 2.173877 3.030071 2.333486 1.106026 27 H 4.107957 2.175427 2.339733 2.637119 1.103524 28 C 3.583808 2.683839 3.156152 3.561724 1.577955 29 H 4.375182 3.591982 4.130705 4.316403 2.218988 30 H 4.279490 3.114065 3.211760 4.109073 2.220377 26 27 28 29 30 26 H 0.000000 27 H 1.774104 0.000000 28 C 2.180520 2.186644 0.000000 29 H 2.404001 2.629736 1.099850 0.000000 30 H 3.078048 2.429767 1.103684 1.768960 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437471 0.6327169 0.5605981 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5983049237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000056 0.000289 -0.000130 Rot= 1.000000 -0.000075 -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) = 0.669964989899E-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.24D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.80D-08 Max=5.93D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.74D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.79D-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 -0.000431355 -0.000021482 -0.000214658 2 6 0.000210205 -0.000338955 0.000454730 3 6 -0.000058341 -0.000502956 0.000379463 4 6 0.000010633 -0.000385876 0.000074821 5 1 -0.000022236 0.000037780 -0.000029826 6 1 0.000029674 -0.000043521 0.000062191 7 6 -0.000363277 -0.000397047 0.000509559 8 1 -0.000090083 -0.000035088 0.000085035 9 1 0.000000792 -0.000088500 0.000057207 10 6 -0.000206098 0.000333424 -0.000160493 11 1 -0.000020592 0.000035951 -0.000022367 12 1 -0.000069011 0.000051848 -0.000024360 13 6 0.000694984 0.000521363 -0.000375761 14 1 0.000056344 0.000087011 -0.000089585 15 1 0.000123051 0.000029391 -0.000016573 16 6 0.000494467 0.000303064 -0.000138474 17 1 -0.000008507 0.000045980 -0.000034004 18 1 0.000094262 0.000043804 -0.000018069 19 6 -0.001004927 -0.000140289 -0.000352060 20 1 -0.000132344 0.000033435 -0.000051484 21 1 -0.000110297 -0.000072425 -0.000032528 22 6 -0.000338553 0.000304056 -0.000165314 23 1 -0.000024791 0.000084893 -0.000012968 24 1 -0.000034730 0.000008498 -0.000018595 25 6 0.000533740 0.000139043 0.000097374 26 1 0.000069185 -0.000047113 -0.000009791 27 1 0.000095400 0.000049289 0.000034226 28 6 0.000413197 -0.000032657 0.000012071 29 1 0.000058409 -0.000017232 -0.000009559 30 1 0.000030799 0.000014312 0.000009792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004927 RMS 0.000239869 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010923945 at pt 72 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 8.02632 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650512 -0.970475 -0.971173 2 6 0 1.250469 -0.988221 -0.713131 3 6 0 0.531934 0.135699 -0.500097 4 6 0 -0.867330 0.163083 -0.913928 5 1 0 -2.477422 -1.063337 -1.665713 6 1 0 0.823971 -1.840708 -1.240842 7 6 0 1.116813 1.356830 0.162100 8 1 0 0.935403 2.245253 -0.476254 9 1 0 0.568507 1.540435 1.109706 10 6 0 2.622272 1.240029 0.452463 11 1 0 2.910129 1.967095 1.233197 12 1 0 3.197063 1.515339 -0.453185 13 6 0 3.002663 -0.181672 0.884455 14 1 0 4.077919 -0.237003 1.129299 15 1 0 2.456859 -0.453183 1.808314 16 6 0 2.655256 -1.175602 -0.233913 17 1 0 3.354569 -1.050287 -1.087125 18 1 0 2.797972 -2.214374 0.124454 19 6 0 -1.827162 -1.589253 0.370802 20 1 0 -2.350048 -2.556393 0.368027 21 1 0 -0.888297 -1.724751 0.934695 22 6 0 -2.720107 -0.470112 1.038482 23 1 0 -3.765764 -0.647300 0.728154 24 1 0 -2.683347 -0.614455 2.131837 25 6 0 -2.355825 1.012387 0.725090 26 1 0 -1.607268 1.347605 1.467201 27 1 0 -3.256030 1.632238 0.877156 28 6 0 -1.777535 1.336723 -0.706709 29 1 0 -1.275614 2.315363 -0.710255 30 1 0 -2.591609 1.393292 -1.449747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.912488 0.000000 3 C 2.491707 1.350878 0.000000 4 C 1.378987 2.418862 1.459433 0.000000 5 H 1.083877 3.848405 3.442756 2.159093 0.000000 6 H 2.636872 1.089548 2.130769 2.642453 3.418190 7 C 3.789293 2.506622 1.507232 2.553369 4.702833 8 H 4.156057 3.257412 2.147924 2.788698 4.899893 9 H 3.944461 3.190910 2.136840 2.837925 4.874450 10 C 5.016946 2.864533 2.548809 3.899251 5.983230 11 H 5.855597 3.908524 3.466141 4.704658 6.827364 12 H 5.472346 3.181920 3.001420 4.308152 6.349770 13 C 5.071253 2.504594 2.849950 4.281342 6.108357 14 H 6.145314 3.457362 3.920185 5.365663 7.174080 15 H 4.986345 2.845932 3.062822 4.340578 6.065334 16 C 4.373244 1.496058 2.509753 3.829245 5.329826 17 H 5.007059 2.137980 3.117440 4.396214 5.860636 18 H 4.747282 2.144707 3.323829 4.490544 5.688530 19 C 1.488284 3.317825 3.049468 2.375393 2.201549 20 H 2.190421 4.073302 4.038170 3.352225 2.526171 21 H 2.186833 2.798593 2.745352 2.642303 3.118479 22 C 2.330904 4.370590 3.648287 2.765072 2.779116 23 H 2.732480 5.230307 4.537829 3.428421 2.750184 24 H 3.289707 4.869132 4.222302 3.630312 3.829529 25 C 2.703058 4.367639 3.257118 2.371353 3.168495 26 H 3.364674 4.286792 3.148835 2.760502 4.047833 27 H 3.573252 5.450169 4.299433 3.327504 3.786626 28 C 2.325777 3.817618 2.611282 1.499614 2.677652 29 H 3.317433 4.158698 2.839424 2.200110 3.711179 30 H 2.588840 4.579931 3.498556 2.184869 2.468745 6 7 8 9 10 6 H 0.000000 7 C 3.504034 0.000000 8 H 4.158377 1.108919 0.000000 9 H 4.125829 1.110094 1.773880 0.000000 10 C 3.948685 1.537647 2.172215 2.177192 0.000000 11 H 4.997228 2.176156 2.626621 2.383377 1.105003 12 H 4.185096 2.175118 2.376639 3.058196 1.107419 13 C 3.466409 2.538742 3.466275 2.990235 1.533802 14 H 4.333315 3.499131 4.314488 3.933909 2.181430 15 H 3.726782 2.789603 3.849108 2.833450 2.175468 16 C 2.193143 2.989455 3.836519 3.679224 2.511468 17 H 2.655620 3.516009 4.133535 4.393181 2.855194 18 H 2.429061 3.947304 4.870143 4.476586 3.474387 19 C 3.112738 4.170126 4.801323 4.010007 5.273421 20 H 3.629748 5.232098 5.879014 5.084491 6.256510 21 H 2.770969 3.756795 4.591034 3.579713 4.620234 22 C 4.431066 4.339092 4.798998 3.855172 5.639948 23 H 5.134865 5.308156 5.649640 4.870079 6.666710 24 H 5.017962 4.712435 5.298624 4.032723 5.865919 25 C 4.702781 3.534801 3.714211 2.996411 4.990751 26 H 4.838364 3.020595 3.323848 2.213365 4.350894 27 H 5.761396 4.439472 4.446978 3.832700 5.906659 28 C 4.141159 3.022000 2.870290 2.974016 4.550970 29 H 4.686439 2.720937 2.224470 2.704358 4.207347 30 H 4.708353 4.043733 3.756772 4.069248 5.552157 11 12 13 14 15 11 H 0.000000 12 H 1.769264 0.000000 13 C 2.178849 2.169543 0.000000 14 H 2.496513 2.520092 1.104167 0.000000 15 H 2.528628 3.088261 1.106858 1.770771 0.000000 16 C 3.477631 2.753688 1.536013 2.182495 2.175303 17 H 3.832233 2.647475 2.182993 2.469251 3.089657 18 H 4.327421 3.795221 2.179766 2.560855 2.460394 19 C 5.986090 5.963245 5.056910 6.105234 4.659392 20 H 6.991418 6.929923 5.878564 6.875890 5.440981 21 H 5.305363 5.395791 4.186071 5.187925 3.683770 22 C 6.138196 6.417164 5.732104 6.802628 5.233918 23 H 7.187328 7.386036 6.786224 7.864644 6.318660 24 H 6.225667 6.767391 5.837291 6.845602 5.152901 25 C 5.375864 5.698759 5.492228 6.566386 5.146182 26 H 4.565677 5.176642 4.891804 5.911558 4.458287 27 H 6.185500 6.589832 6.516253 7.572611 6.152490 28 C 5.112220 4.984255 5.261902 6.335130 5.240152 29 H 4.628039 4.550930 5.204031 6.209577 5.285772 30 H 6.147891 5.875096 6.262978 7.334299 6.285814 16 17 18 19 20 16 C 0.000000 17 H 1.110275 0.000000 18 H 1.108081 1.769978 0.000000 19 C 4.541901 5.409840 4.673685 0.000000 20 H 5.227044 6.076881 5.165116 1.099444 0.000000 21 H 3.771469 4.748112 3.805890 1.103542 1.774671 22 C 5.568773 6.461926 5.858933 1.579754 2.222391 23 H 6.514152 7.359128 6.775161 2.184754 2.403867 24 H 5.866204 6.856244 6.052618 2.187357 2.644473 25 C 5.551389 6.336193 6.110186 2.678346 3.586603 26 H 5.237316 6.074067 5.822096 3.142543 4.123239 27 H 6.637902 7.399618 7.212068 3.560346 4.315628 28 C 5.117123 5.672831 5.851186 3.118465 4.079115 29 H 5.278776 5.736568 6.148931 4.088877 5.104028 30 H 5.967165 6.438913 6.673900 3.576919 4.354614 21 22 23 24 25 21 H 0.000000 22 C 2.222706 0.000000 23 H 3.079509 1.105033 0.000000 24 H 2.426543 1.103454 1.772860 0.000000 25 C 3.112797 1.558435 2.177728 2.175505 0.000000 26 H 3.199977 2.174006 3.030666 2.334387 1.106090 27 H 4.108387 2.175572 2.340582 2.636251 1.103498 28 C 3.585746 2.683055 3.154082 3.561591 1.577866 29 H 4.379315 3.592146 4.128830 4.317758 2.219193 30 H 4.278905 3.111281 3.207165 4.106971 2.220495 26 27 28 29 30 26 H 0.000000 27 H 1.774143 0.000000 28 C 2.180594 2.186757 0.000000 29 H 2.405798 2.628418 1.099851 0.000000 30 H 3.078895 2.431672 1.103641 1.768872 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7458714 0.6320289 0.5598125 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5600806232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000050 0.000277 -0.000140 Rot= 1.000000 -0.000074 -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) = 0.668669516205E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.63D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.32D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.81D-08 Max=5.91D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.58D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.90D-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 -0.000363746 -0.000021357 -0.000180973 2 6 0.000190566 -0.000290331 0.000405169 3 6 -0.000048485 -0.000439003 0.000356444 4 6 0.000015376 -0.000339473 0.000081059 5 1 -0.000016370 0.000032352 -0.000026473 6 1 0.000026943 -0.000036736 0.000053149 7 6 -0.000315514 -0.000360819 0.000500246 8 1 -0.000082562 -0.000033840 0.000086896 9 1 0.000007904 -0.000084502 0.000053851 10 6 -0.000169823 0.000296110 -0.000180450 11 1 -0.000013808 0.000033295 -0.000026429 12 1 -0.000066170 0.000042750 -0.000025820 13 6 0.000647410 0.000476539 -0.000361434 14 1 0.000049753 0.000078896 -0.000086114 15 1 0.000116364 0.000030198 -0.000017649 16 6 0.000431211 0.000257010 -0.000114202 17 1 -0.000008263 0.000034863 -0.000029404 18 1 0.000079963 0.000038458 -0.000012644 19 6 -0.000896629 -0.000112972 -0.000303341 20 1 -0.000115523 0.000030616 -0.000045255 21 1 -0.000100191 -0.000060827 -0.000026140 22 6 -0.000343702 0.000270149 -0.000177285 23 1 -0.000022620 0.000075765 -0.000018783 24 1 -0.000039905 0.000007535 -0.000019492 25 6 0.000451719 0.000114560 0.000081294 26 1 0.000057395 -0.000045092 -0.000009424 27 1 0.000085432 0.000042194 0.000029482 28 6 0.000363668 -0.000032829 0.000013370 29 1 0.000051542 -0.000015596 -0.000007560 30 1 0.000028062 0.000012085 0.000007912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896629 RMS 0.000215900 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.012378937 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 8.20466 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654530 -0.970801 -0.973241 2 6 0 1.252479 -0.991425 -0.708593 3 6 0 0.531405 0.130738 -0.495933 4 6 0 -0.866994 0.159376 -0.912933 5 1 0 -2.480173 -1.059186 -1.669936 6 1 0 0.827185 -1.845838 -1.234092 7 6 0 1.113161 1.352599 0.168010 8 1 0 0.923480 2.242836 -0.465448 9 1 0 0.568490 1.528863 1.119202 10 6 0 2.620553 1.243469 0.450204 11 1 0 2.908941 1.971965 1.229441 12 1 0 3.189063 1.521696 -0.458519 13 6 0 3.010180 -0.176287 0.880156 14 1 0 4.087316 -0.226523 1.117881 15 1 0 2.471833 -0.449788 1.807798 16 6 0 2.660138 -1.172757 -0.235125 17 1 0 3.354551 -1.045758 -1.092170 18 1 0 2.808776 -2.210506 0.123723 19 6 0 -1.837319 -1.590462 0.367438 20 1 0 -2.366456 -2.554214 0.362012 21 1 0 -0.900127 -1.733023 0.932333 22 6 0 -2.724261 -0.467116 1.036336 23 1 0 -3.770662 -0.637462 0.724735 24 1 0 -2.689290 -0.613660 2.129455 25 6 0 -2.350828 1.013655 0.725871 26 1 0 -1.598328 1.342189 1.467074 27 1 0 -3.246412 1.639313 0.881205 28 6 0 -1.773431 1.336366 -0.706556 29 1 0 -1.268681 2.313555 -0.711119 30 1 0 -2.587966 1.394922 -1.448870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.919103 0.000000 3 C 2.493897 1.350712 0.000000 4 C 1.378821 2.420385 1.459531 0.000000 5 H 1.083920 3.855057 3.444387 2.158771 0.000000 6 H 2.644360 1.089517 2.130544 2.644668 3.427447 7 C 3.789558 2.506450 1.507384 2.552104 4.701787 8 H 4.151078 3.260032 2.148398 2.783316 4.892749 9 H 3.945688 3.187558 2.136537 2.840015 4.875616 10 C 5.020510 2.865169 2.549096 3.898255 5.984532 11 H 5.859774 3.909159 3.466946 4.704565 6.829115 12 H 5.471551 3.182558 2.999885 4.302791 6.345763 13 C 5.081914 2.505612 2.851703 4.284895 6.117717 14 H 6.155935 3.457945 3.921292 5.368269 7.183116 15 H 5.003249 2.848231 3.067482 4.349853 6.081806 16 C 4.382004 1.496181 2.509706 3.830752 5.338012 17 H 5.011053 2.137473 3.116054 4.393850 5.863276 18 H 4.760389 2.144987 3.324427 4.494695 5.702257 19 C 1.488225 3.326190 3.052669 2.375461 2.201457 20 H 2.190191 4.084751 4.042602 3.352229 2.525243 21 H 2.186623 2.806478 2.750060 2.643346 3.118078 22 C 2.331614 4.374258 3.647552 2.764341 2.781013 23 H 2.733542 5.235615 4.537394 3.427564 2.752756 24 H 3.290136 4.871834 4.221334 3.629665 3.831135 25 C 2.703679 4.365989 3.252632 2.370071 3.170693 26 H 3.362769 4.278596 3.139550 2.756506 4.047849 27 H 3.575717 5.448693 4.294672 3.327277 3.791746 28 C 2.325570 3.817689 2.609630 1.499842 2.676986 29 H 3.317315 4.156819 2.837482 2.200583 3.709774 30 H 2.587309 4.581668 3.498103 2.185302 2.466401 6 7 8 9 10 6 H 0.000000 7 C 3.503951 0.000000 8 H 4.161412 1.108950 0.000000 9 H 4.122320 1.110181 1.773948 0.000000 10 C 3.949284 1.537457 2.171914 2.177147 0.000000 11 H 4.997832 2.176023 2.624514 2.384576 1.105026 12 H 4.185722 2.174971 2.377594 3.058865 1.107426 13 C 3.467408 2.538370 3.466572 2.987730 1.533745 14 H 4.333868 3.498782 4.314455 3.932368 2.181298 15 H 3.729198 2.789891 3.849061 2.830536 2.175385 16 C 2.193329 2.988825 3.838659 3.675315 2.511850 17 H 2.654779 3.516247 4.137359 4.391011 2.856262 18 H 2.429681 3.946237 4.871727 4.471324 3.474473 19 C 3.119246 4.172135 4.796862 4.010393 5.283052 20 H 3.639874 5.235318 5.875377 5.085151 6.269006 21 H 2.773036 3.762788 4.592035 3.582129 4.635422 22 C 4.434916 4.334877 4.785939 3.851364 5.642401 23 H 5.141729 5.303020 5.634503 4.865882 6.667901 24 H 5.019692 4.708723 5.286322 4.027921 5.870541 25 C 4.702970 3.524956 3.694756 2.990412 4.984319 26 H 4.831452 3.006634 3.302321 2.202490 4.340821 27 H 5.763241 4.426819 4.423314 3.823914 5.896077 28 C 4.143419 3.016214 2.855372 2.975742 4.544647 29 H 4.686865 2.714678 2.207018 2.709431 4.197606 30 H 4.712951 4.039113 3.743839 4.071382 5.545998 11 12 13 14 15 11 H 0.000000 12 H 1.769299 0.000000 13 C 2.178815 2.169607 0.000000 14 H 2.496871 2.519557 1.104200 0.000000 15 H 2.527934 3.088262 1.106860 1.770767 0.000000 16 C 3.477949 2.754949 1.536012 2.182388 2.175241 17 H 3.833418 2.649664 2.182806 2.468282 3.089366 18 H 4.327321 3.796440 2.179633 2.561093 2.459627 19 C 5.996743 5.969275 5.075531 6.125748 4.684502 20 H 7.004895 6.939027 5.901799 6.902221 5.470644 21 H 5.322049 5.408247 4.209115 5.213305 3.712579 22 C 6.141610 6.415400 5.743935 6.816312 5.253080 23 H 7.188946 7.382400 6.798284 7.878531 6.338532 24 H 6.231828 6.768485 5.851154 6.862619 5.173732 25 C 5.370020 5.687818 5.493649 6.568212 5.154638 26 H 4.557254 5.163258 4.887595 5.908412 4.460211 27 H 6.174164 6.574498 6.514702 7.571058 6.158022 28 C 5.106533 4.972143 5.262006 6.333999 5.247341 29 H 4.618981 4.534570 5.200012 6.203542 5.288899 30 H 6.141849 5.862672 6.263569 7.333258 6.293680 16 17 18 19 20 16 C 0.000000 17 H 1.110345 0.000000 18 H 1.108056 1.770001 0.000000 19 C 4.556827 5.420579 4.693618 0.000000 20 H 5.247060 6.092619 5.192105 1.099469 0.000000 21 H 3.788448 4.761642 3.825938 1.103521 1.774752 22 C 5.577301 6.466631 5.872544 1.579873 2.222322 23 H 6.524037 7.364545 6.791516 2.184877 2.403601 24 H 5.875389 6.862477 6.066433 2.187396 2.644584 25 C 5.551008 6.332283 6.113863 2.678357 3.586409 26 H 5.230388 6.064901 5.817972 3.141140 4.122273 27 H 6.636358 7.394358 7.215275 3.561032 4.316197 28 C 5.116100 5.667399 5.853741 3.118312 4.078006 29 H 5.274140 5.727518 6.147337 4.089986 5.104105 30 H 5.967306 6.434101 6.678097 3.574208 4.350176 21 22 23 24 25 21 H 0.000000 22 C 2.222791 0.000000 23 H 3.079501 1.105020 0.000000 24 H 2.426351 1.103452 1.772898 0.000000 25 C 3.113102 1.558372 2.177641 2.175490 0.000000 26 H 3.198493 2.174131 3.031356 2.335443 1.106152 27 H 4.108567 2.175719 2.341587 2.635224 1.103470 28 C 3.587446 2.682219 3.151750 3.561511 1.577777 29 H 4.383099 3.592275 4.126753 4.319210 2.219397 30 H 4.278197 3.108377 3.202173 4.104762 2.220608 26 27 28 29 30 26 H 0.000000 27 H 1.774178 0.000000 28 C 2.180679 2.186878 0.000000 29 H 2.407642 2.627073 1.099859 0.000000 30 H 3.079755 2.433624 1.103597 1.768806 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7482071 0.6312976 0.5589836 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5200456787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000044 0.000263 -0.000150 Rot= 1.000000 -0.000072 -0.000036 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) = 0.667504257012E-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.64D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.43D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=9.00D-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 -0.000301398 -0.000020375 -0.000149424 2 6 0.000171296 -0.000245429 0.000358759 3 6 -0.000039024 -0.000378815 0.000334118 4 6 0.000019652 -0.000294889 0.000087011 5 1 -0.000011159 0.000027427 -0.000023183 6 1 0.000024130 -0.000030541 0.000044853 7 6 -0.000269104 -0.000325377 0.000488042 8 1 -0.000074757 -0.000033315 0.000088364 9 1 0.000014926 -0.000080239 0.000049498 10 6 -0.000136014 0.000260716 -0.000197151 11 1 -0.000007871 0.000030534 -0.000030136 12 1 -0.000063373 0.000034138 -0.000026368 13 6 0.000601024 0.000432193 -0.000346551 14 1 0.000043206 0.000070941 -0.000082498 15 1 0.000109736 0.000030709 -0.000018923 16 6 0.000373281 0.000213880 -0.000092132 17 1 -0.000007889 0.000024847 -0.000025111 18 1 0.000066957 0.000033307 -0.000007767 19 6 -0.000792384 -0.000088700 -0.000258256 20 1 -0.000099660 0.000027506 -0.000039473 21 1 -0.000090121 -0.000050150 -0.000020305 22 6 -0.000345268 0.000237315 -0.000185519 23 1 -0.000020489 0.000066716 -0.000023323 24 1 -0.000043747 0.000006854 -0.000020299 25 6 0.000369459 0.000092619 0.000064472 26 1 0.000045593 -0.000042202 -0.000008695 27 1 0.000074715 0.000035411 0.000024367 28 6 0.000317369 -0.000031457 0.000015002 29 1 0.000045231 -0.000013934 -0.000005343 30 1 0.000025684 0.000010310 0.000005970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792384 RMS 0.000193401 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 = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.014279024 at pt 72 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 = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 8.38299 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658212 -0.971136 -0.975142 2 6 0 1.254482 -0.994439 -0.704126 3 6 0 0.530937 0.125971 -0.491584 4 6 0 -0.866575 0.155818 -0.911743 5 1 0 -2.482424 -1.055282 -1.674119 6 1 0 0.830386 -1.850557 -1.227767 7 6 0 1.109687 1.348321 0.174407 8 1 0 0.911279 2.240611 -0.453518 9 1 0 0.569237 1.516687 1.129525 10 6 0 2.619097 1.246838 0.447491 11 1 0 2.908592 1.976982 1.224799 12 1 0 3.180737 1.527564 -0.464737 13 6 0 3.017961 -0.170863 0.875562 14 1 0 4.096983 -0.216048 1.105778 15 1 0 2.487418 -0.446012 1.807207 16 6 0 2.664834 -1.170154 -0.236215 17 1 0 3.354466 -1.042245 -1.097067 18 1 0 2.818813 -2.206790 0.123549 19 6 0 -1.847291 -1.591516 0.364276 20 1 0 -2.382238 -2.552061 0.356208 21 1 0 -0.911937 -1.740613 0.930490 22 6 0 -2.728891 -0.464220 1.033847 23 1 0 -3.775759 -0.627918 0.720293 24 1 0 -2.696427 -0.612937 2.126745 25 6 0 -2.346351 1.014801 0.726509 26 1 0 -1.590223 1.336650 1.467038 27 1 0 -3.237369 1.646145 0.884864 28 6 0 -1.769447 1.335997 -0.706360 29 1 0 -1.261940 2.311769 -0.711728 30 1 0 -2.584227 1.396496 -1.448183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925368 0.000000 3 C 2.495966 1.350559 0.000000 4 C 1.378672 2.421793 1.459611 0.000000 5 H 1.083962 3.861225 3.445881 2.158460 0.000000 6 H 2.651475 1.089493 2.130328 2.646713 3.436045 7 C 3.789803 2.506254 1.507526 2.550959 4.700810 8 H 4.146046 3.262842 2.148909 2.777966 4.885693 9 H 3.947204 3.183959 2.136247 2.842585 4.877302 10 C 5.023810 2.865610 2.549238 3.897146 5.985524 11 H 5.864029 3.909754 3.467773 4.704607 6.830915 12 H 5.469867 3.182494 2.997770 4.296770 6.340749 13 C 5.092360 2.506701 2.853504 4.288449 6.126769 14 H 6.166251 3.458534 3.922400 5.370808 7.191713 15 H 5.020306 2.850912 3.072364 4.359376 6.098375 16 C 4.390256 1.496298 2.509715 3.832152 5.345562 17 H 5.014664 2.136964 3.115069 4.391683 5.865359 18 H 4.772600 2.145220 3.324836 4.498425 5.714953 19 C 1.488174 3.334513 3.055851 2.375543 2.201362 20 H 2.189984 4.095880 4.046875 3.352245 2.524403 21 H 2.186425 2.814626 2.754690 2.644301 3.117706 22 C 2.332242 4.378236 3.647156 2.763691 2.782657 23 H 2.734283 5.240862 4.537029 3.426534 2.754735 24 H 3.290578 4.875352 4.221079 3.629291 3.832497 25 C 2.704274 4.364604 3.248470 2.368852 3.172818 26 H 3.360765 4.270864 3.130697 2.752567 4.047744 27 H 3.578200 5.447412 4.290183 3.327091 3.796846 28 C 2.325399 3.817733 2.608076 1.500061 2.676399 29 H 3.317210 4.154930 2.835592 2.201009 3.708478 30 H 2.585914 4.583217 3.497651 2.185722 2.464270 6 7 8 9 10 6 H 0.000000 7 C 3.503843 0.000000 8 H 4.164571 1.108981 0.000000 9 H 4.118659 1.110263 1.774003 0.000000 10 C 3.949662 1.537267 2.171645 2.177135 0.000000 11 H 4.998407 2.175913 2.622118 2.386112 1.105045 12 H 4.185459 2.174829 2.378865 3.059694 1.107432 13 C 3.468551 2.537922 3.466954 2.984723 1.533693 14 H 4.334479 3.498376 4.314543 3.930385 2.181175 15 H 3.732234 2.789947 3.848771 2.826811 2.175295 16 C 2.193472 2.988278 3.841288 3.670952 2.512250 17 H 2.653569 3.517170 4.142518 4.389003 2.857679 18 H 2.430390 3.944934 4.873506 4.465071 3.474532 19 C 3.125965 4.174015 4.792044 4.010752 5.292617 20 H 3.649937 5.238279 5.871339 5.085660 6.281188 21 H 2.775941 3.768306 4.592357 3.583782 4.650414 22 C 4.439063 4.331123 4.772757 3.848480 5.645575 23 H 5.148433 5.298216 5.619130 4.862694 6.669582 24 H 5.022237 4.705811 5.274091 4.024215 5.876517 25 C 4.703311 3.515715 3.675219 2.985794 4.978691 26 H 4.824895 2.993417 3.280731 2.193079 4.331965 27 H 5.765133 4.414787 4.399538 3.816656 5.886334 28 C 4.145494 3.010867 2.840519 2.978685 4.538573 29 H 4.687118 2.708889 2.189661 2.715801 4.188115 30 H 4.717151 4.034863 3.731012 4.074722 5.539906 11 12 13 14 15 11 H 0.000000 12 H 1.769342 0.000000 13 C 2.178800 2.169690 0.000000 14 H 2.497162 2.519168 1.104233 0.000000 15 H 2.527348 3.088272 1.106863 1.770759 0.000000 16 C 3.478282 2.756096 1.536011 2.182273 2.175186 17 H 3.834788 2.652159 2.182615 2.467075 3.089025 18 H 4.327211 3.797693 2.179491 2.561552 2.458631 19 C 6.007753 5.974696 5.094148 6.146229 4.709982 20 H 7.018516 6.947229 5.924692 6.928140 5.500399 21 H 5.338873 5.420113 4.232166 5.238731 3.741690 22 C 6.146312 6.413787 5.756511 6.830763 5.273358 23 H 7.191702 7.378567 6.810847 7.892928 6.359392 24 H 6.239986 6.770420 5.866440 6.881157 5.196366 25 C 5.365493 5.677209 5.495804 6.570798 5.164030 26 H 4.550609 5.150754 4.884445 5.906411 4.463267 27 H 6.164239 6.559540 6.513889 7.570289 6.164497 28 C 5.101400 4.959779 5.262355 6.333063 5.254948 29 H 4.610374 4.518115 5.196201 6.197680 5.292265 30 H 6.136192 5.849714 6.264257 7.332229 6.301903 16 17 18 19 20 16 C 0.000000 17 H 1.110414 0.000000 18 H 1.108040 1.770026 0.000000 19 C 4.571368 5.430975 4.712646 0.000000 20 H 5.266267 6.107480 5.217688 1.099491 0.000000 21 H 3.805248 4.775028 3.845382 1.103501 1.774833 22 C 5.586025 6.471641 5.885763 1.579981 2.222261 23 H 6.533771 7.369842 6.807152 2.185008 2.403494 24 H 5.885337 6.869539 6.080380 2.187452 2.644564 25 C 5.550932 6.328995 6.117281 2.678276 3.586212 26 H 5.224045 6.056709 5.813822 3.139478 4.121081 27 H 6.635085 7.389707 7.218174 3.561709 4.316904 28 C 5.115142 5.662435 5.855955 3.118116 4.076954 29 H 5.269673 5.719187 6.145535 4.090971 5.104155 30 H 5.967345 6.429527 6.681830 3.571595 4.346001 21 22 23 24 25 21 H 0.000000 22 C 2.222878 0.000000 23 H 3.079570 1.105009 0.000000 24 H 2.426332 1.103448 1.772933 0.000000 25 C 3.113111 1.558299 2.177561 2.175487 0.000000 26 H 3.196483 2.174248 3.032116 2.336620 1.106210 27 H 4.108509 2.175864 2.342714 2.634073 1.103442 28 C 3.588890 2.681349 3.149220 3.561477 1.577688 29 H 4.386477 3.592366 4.124528 4.320716 2.219594 30 H 4.277393 3.105425 3.196918 4.102502 2.220712 26 27 28 29 30 26 H 0.000000 27 H 1.774205 0.000000 28 C 2.180775 2.187002 0.000000 29 H 2.409491 2.625734 1.099874 0.000000 30 H 3.080607 2.435575 1.103552 1.768766 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507658 0.6305161 0.5581051 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4774128985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000036 0.000247 -0.000162 Rot= 1.000000 -0.000069 -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) = 0.666460466296E-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.65D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.29D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=9.08D-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 -0.000244706 -0.000018556 -0.000120300 2 6 0.000152527 -0.000204588 0.000316034 3 6 -0.000030079 -0.000322826 0.000312699 4 6 0.000023431 -0.000252557 0.000092641 5 1 -0.000006610 0.000023041 -0.000020007 6 1 0.000021276 -0.000024974 0.000037404 7 6 -0.000224294 -0.000290828 0.000472738 8 1 -0.000066658 -0.000033514 0.000089338 9 1 0.000021759 -0.000075673 0.000044124 10 6 -0.000104976 0.000227555 -0.000210241 11 1 -0.000002869 0.000027623 -0.000033455 12 1 -0.000060637 0.000026109 -0.000025874 13 6 0.000556164 0.000388709 -0.000331234 14 1 0.000036757 0.000063201 -0.000078774 15 1 0.000103232 0.000030915 -0.000020394 16 6 0.000320894 0.000174173 -0.000072456 17 1 -0.000007479 0.000016012 -0.000021110 18 1 0.000055311 0.000028475 -0.000003509 19 6 -0.000693447 -0.000067618 -0.000217228 20 1 -0.000084934 0.000024188 -0.000034195 21 1 -0.000080263 -0.000040506 -0.000015093 22 6 -0.000343179 0.000205634 -0.000189999 23 1 -0.000018441 0.000057830 -0.000026572 24 1 -0.000046225 0.000006381 -0.000021011 25 6 0.000288353 0.000073337 0.000047170 26 1 0.000034096 -0.000038502 -0.000007590 27 1 0.000063359 0.000029125 0.000019025 28 6 0.000274512 -0.000028819 0.000016832 29 1 0.000039468 -0.000012276 -0.000002982 30 1 0.000023657 0.000008927 0.000004016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693447 RMS 0.000172577 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.016765245 at pt 72 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 = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 8.56131 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661522 -0.971469 -0.976854 2 6 0 1.256466 -0.997245 -0.699735 3 6 0 0.530543 0.121430 -0.487035 4 6 0 -0.866063 0.152447 -0.910326 5 1 0 -2.484145 -1.051631 -1.678232 6 1 0 0.833537 -1.854832 -1.221882 7 6 0 1.106443 1.344010 0.181296 8 1 0 0.898872 2.238580 -0.440445 9 1 0 0.570842 1.503942 1.140670 10 6 0 2.617944 1.250116 0.444294 11 1 0 2.909146 1.982134 1.219219 12 1 0 3.172115 1.532888 -0.471869 13 6 0 3.026015 -0.165429 0.870655 14 1 0 4.106925 -0.205631 1.092961 15 1 0 2.503627 -0.441854 1.806524 16 6 0 2.669331 -1.167828 -0.237181 17 1 0 3.354315 -1.039823 -1.101809 18 1 0 2.828028 -2.203263 0.123960 19 6 0 -1.857018 -1.592411 0.361333 20 1 0 -2.397278 -2.549974 0.350635 21 1 0 -0.923657 -1.747462 0.929197 22 6 0 -2.734014 -0.461455 1.031010 23 1 0 -3.781063 -0.618794 0.714844 24 1 0 -2.704742 -0.612274 2.123705 25 6 0 -2.342543 1.015823 0.726962 26 1 0 -1.583231 1.331116 1.467129 27 1 0 -3.229151 1.652633 0.887959 28 6 0 -1.765603 1.335632 -0.706107 29 1 0 -1.255407 2.310024 -0.712000 30 1 0 -2.580351 1.398050 -1.447741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.931231 0.000000 3 C 2.497899 1.350422 0.000000 4 C 1.378539 2.423070 1.459673 0.000000 5 H 1.084005 3.866857 3.447226 2.158165 0.000000 6 H 2.658137 1.089477 2.130121 2.648561 3.443893 7 C 3.790037 2.506032 1.507657 2.549948 4.699921 8 H 4.140986 3.265834 2.149456 2.772676 4.878771 9 H 3.949053 3.180112 2.135975 2.845667 4.879561 10 C 5.026821 2.865843 2.549225 3.895917 5.986189 11 H 5.868348 3.910298 3.468613 4.704776 6.832755 12 H 5.467254 3.181699 2.995054 4.290075 6.334692 13 C 5.102548 2.507857 2.855345 4.291994 6.135474 14 H 6.176215 3.459122 3.923502 5.373266 7.199822 15 H 5.037474 2.853980 3.077460 4.369127 6.115000 16 C 4.397950 1.496409 2.509786 3.833439 5.352424 17 H 5.017859 2.136456 3.114505 4.389734 5.866857 18 H 4.783845 2.145404 3.325049 4.501714 5.726547 19 C 1.488130 3.342733 3.058990 2.375634 2.201263 20 H 2.189804 4.106591 4.050953 3.352271 2.523664 21 H 2.186239 2.822973 2.759197 2.645149 3.117370 22 C 2.332781 4.382519 3.647128 2.763132 2.784014 23 H 2.734716 5.246042 4.536781 3.425378 2.756113 24 H 3.291017 4.879670 4.221534 3.629170 3.833591 25 C 2.704830 4.363573 3.244741 2.367725 3.174804 26 H 3.358732 4.263854 3.122521 2.748796 4.047521 27 H 3.580628 5.446410 4.286080 3.326946 3.801765 28 C 2.325263 3.817756 2.606639 1.500268 2.675883 29 H 3.317118 4.153034 2.833756 2.201377 3.707307 30 H 2.584686 4.584552 3.497195 2.186121 2.462381 6 7 8 9 10 6 H 0.000000 7 C 3.503708 0.000000 8 H 4.167845 1.109010 0.000000 9 H 4.114854 1.110336 1.774041 0.000000 10 C 3.949803 1.537082 2.171413 2.177152 0.000000 11 H 4.998942 2.175827 2.619437 2.387991 1.105060 12 H 4.184269 2.174696 2.380467 3.060677 1.107439 13 C 3.469835 2.537397 3.467418 2.981205 1.533647 14 H 4.335139 3.497916 4.314755 3.927951 2.181063 15 H 3.735899 2.789767 3.848225 2.822258 2.175200 16 C 2.193570 2.987820 3.844406 3.666127 2.512668 17 H 2.651976 3.518799 4.149040 4.387160 2.859457 18 H 2.431191 3.943386 4.875467 4.457798 3.474561 19 C 3.132813 4.175773 4.786885 4.011144 5.302086 20 H 3.659808 5.240978 5.866912 5.086072 6.293004 21 H 2.779640 3.773309 4.591956 3.584673 4.665141 22 C 4.443471 4.327912 4.759540 3.846672 5.649527 23 H 5.154923 5.293863 5.603665 4.860701 6.671829 24 H 5.025566 4.703736 5.261964 4.021713 5.883867 25 C 4.703842 3.507272 3.655782 2.982822 4.974055 26 H 4.818901 2.981255 3.259320 2.185515 4.324653 27 H 5.767076 4.403634 4.375907 3.811288 5.877701 28 C 4.147362 3.006028 2.825831 2.982934 4.532794 29 H 4.687184 2.703608 2.172501 2.723480 4.178908 30 H 4.720899 4.031021 3.718350 4.079351 5.533891 11 12 13 14 15 11 H 0.000000 12 H 1.769394 0.000000 13 C 2.178802 2.169792 0.000000 14 H 2.497385 2.518931 1.104265 0.000000 15 H 2.526873 3.088293 1.106865 1.770745 0.000000 16 C 3.478630 2.757125 1.536011 2.182150 2.175138 17 H 3.836348 2.654969 2.182420 2.465626 3.088630 18 H 4.327091 3.798978 2.179340 2.562240 2.457401 19 C 6.019107 5.979456 5.112700 6.166608 4.735776 20 H 7.032252 6.954453 5.947149 6.953535 5.530158 21 H 5.355779 5.431301 4.255134 5.264106 3.771020 22 C 6.152381 6.412363 5.769859 6.846001 5.294779 23 H 7.195700 7.374598 6.823938 7.907846 6.381253 24 H 6.250182 6.773195 5.883144 6.901203 5.220800 25 C 5.362490 5.667098 5.498856 6.574309 5.174518 26 H 4.546068 5.139431 4.882682 5.905885 4.467776 27 H 6.156053 6.545203 6.514043 7.570547 6.172145 28 C 5.096874 4.947205 5.262981 6.332356 5.262993 29 H 4.602241 4.501617 5.192614 6.192012 5.295859 30 H 6.130938 5.836212 6.265043 7.331209 6.310492 16 17 18 19 20 16 C 0.000000 17 H 1.110481 0.000000 18 H 1.108032 1.770051 0.000000 19 C 4.585447 5.440967 4.730660 0.000000 20 H 5.284542 6.121353 5.241699 1.099510 0.000000 21 H 3.821776 4.788191 3.864104 1.103482 1.774914 22 C 5.594944 6.476972 5.898554 1.580079 2.222209 23 H 6.543345 7.375032 6.822006 2.185143 2.403532 24 H 5.896023 6.877420 6.094405 2.187523 2.644427 25 C 5.551286 6.326473 6.120534 2.678116 3.586018 26 H 5.218590 6.049806 5.809918 3.137635 4.119720 27 H 6.634231 7.385832 7.220876 3.562357 4.317711 28 C 5.114278 5.657996 5.857836 3.117887 4.075984 29 H 5.265403 5.711651 6.143536 4.091818 5.104179 30 H 5.967273 6.425196 6.685078 3.569148 4.342184 21 22 23 24 25 21 H 0.000000 22 C 2.222965 0.000000 23 H 3.079709 1.105001 0.000000 24 H 2.426472 1.103442 1.772962 0.000000 25 C 3.112858 1.558219 2.177489 2.175495 0.000000 26 H 3.194065 2.174353 3.032910 2.337871 1.106260 27 H 4.108241 2.176003 2.343918 2.632845 1.103413 28 C 3.590064 2.680469 3.146579 3.561482 1.577601 29 H 4.389394 3.592416 4.122232 4.322223 2.219781 30 H 4.276531 3.102511 3.191574 4.100256 2.220807 26 27 28 29 30 26 H 0.000000 27 H 1.774221 0.000000 28 C 2.180880 2.187124 0.000000 29 H 2.411292 2.624442 1.099898 0.000000 30 H 3.081427 2.437468 1.103508 1.768753 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535547 0.6296772 0.5571706 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4312524898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000028 0.000229 -0.000174 Rot= 1.000000 -0.000066 -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) = 0.665528406385E-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=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.08D-07 Max=5.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.17D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=9.16D-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 -0.000194029 -0.000016010 -0.000093914 2 6 0.000134445 -0.000168118 0.000277478 3 6 -0.000021751 -0.000271479 0.000292345 4 6 0.000026639 -0.000212954 0.000097855 5 1 -0.000002717 0.000019222 -0.000016997 6 1 0.000018428 -0.000020065 0.000030892 7 6 -0.000181474 -0.000257355 0.000454194 8 1 -0.000058309 -0.000034350 0.000089686 9 1 0.000028263 -0.000070784 0.000037812 10 6 -0.000077009 0.000196980 -0.000219337 11 1 0.000001125 0.000024538 -0.000036318 12 1 -0.000057968 0.000018760 -0.000024375 13 6 0.000513121 0.000346501 -0.000315572 14 1 0.000030469 0.000055754 -0.000074973 15 1 0.000096917 0.000030806 -0.000022041 16 6 0.000274199 0.000138383 -0.000055329 17 1 -0.000007129 0.000008424 -0.000017382 18 1 0.000045079 0.000024091 0.000000072 19 6 -0.000601092 -0.000049790 -0.000180612 20 1 -0.000071513 0.000020769 -0.000029465 21 1 -0.000070810 -0.000031984 -0.000010565 22 6 -0.000337488 0.000175246 -0.000190867 23 1 -0.000016530 0.000049220 -0.000028570 24 1 -0.000047369 0.000006032 -0.000021598 25 6 0.000210155 0.000056775 0.000029782 26 1 0.000023263 -0.000034113 -0.000006142 27 1 0.000051591 0.000023518 0.000013634 28 6 0.000235294 -0.000025230 0.000018744 29 1 0.000034228 -0.000010660 -0.000000566 30 1 0.000021972 0.000007873 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601092 RMS 0.000153616 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 = 0.000000003 at pt 76 Maximum DWI gradient std dev = 0.019979224 at pt 72 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 = 0.17831 NET REACTION COORDINATE UP TO THIS POINT = 8.73962 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664428 -0.971781 -0.978353 2 6 0 1.258412 -0.999831 -0.695419 3 6 0 0.530233 0.117147 -0.482275 4 6 0 -0.865452 0.149302 -0.908650 5 1 0 -2.485310 -1.048228 -1.682247 6 1 0 0.836588 -1.858639 -1.216435 7 6 0 1.103489 1.339691 0.188656 8 1 0 0.886366 2.236743 -0.426257 9 1 0 0.573393 1.490705 1.152593 10 6 0 2.617134 1.253276 0.440602 11 1 0 2.910650 1.987393 1.212679 12 1 0 3.163246 1.537618 -0.479913 13 6 0 3.034344 -0.160021 0.865424 14 1 0 4.117132 -0.195345 1.079422 15 1 0 2.520450 -0.437330 1.805726 16 6 0 2.673613 -1.165807 -0.238024 17 1 0 3.354096 -1.038543 -1.106392 18 1 0 2.836381 -2.199964 0.124968 19 6 0 -1.866435 -1.593151 0.358624 20 1 0 -2.411462 -2.547994 0.345303 21 1 0 -0.935209 -1.753523 0.928477 22 6 0 -2.739629 -0.458857 1.027830 23 1 0 -3.786574 -0.610231 0.708443 24 1 0 -2.714178 -0.611662 2.120338 25 6 0 -2.339558 1.016723 0.727185 26 1 0 -1.577644 1.325738 1.467384 27 1 0 -3.222030 1.658670 0.890305 28 6 0 -1.761920 1.335290 -0.705786 29 1 0 -1.249107 2.308344 -0.711848 30 1 0 -2.576296 1.399621 -1.447601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.936637 0.000000 3 C 2.499679 1.350302 0.000000 4 C 1.378422 2.424206 1.459715 0.000000 5 H 1.084047 3.871902 3.448409 2.157885 0.000000 6 H 2.664260 1.089470 2.129923 2.650189 3.450906 7 C 3.790274 2.505784 1.507775 2.549085 4.699139 8 H 4.135938 3.268987 2.150036 2.767486 4.872036 9 H 3.951280 3.176030 2.135725 2.849274 4.882434 10 C 5.029522 2.865862 2.549049 3.894567 5.986513 11 H 5.872706 3.910784 3.469449 4.705057 6.834615 12 H 5.463695 3.180170 2.991739 4.282715 6.327589 13 C 5.112429 2.509073 2.857217 4.295513 6.143787 14 H 6.185769 3.459702 3.924589 5.375627 7.207390 15 H 5.054695 2.857424 3.082752 4.379076 6.131621 16 C 4.405035 1.496513 2.509922 3.834610 5.358553 17 H 5.020601 2.135951 3.114376 4.388013 5.867739 18 H 4.794062 2.145539 3.325066 4.504552 5.736978 19 C 1.488092 3.350777 3.062066 2.375730 2.201160 20 H 2.189651 4.116781 4.054803 3.352305 2.523036 21 H 2.186065 2.831441 2.763538 2.645873 3.117071 22 C 2.333222 4.387092 3.647492 2.762671 2.785060 23 H 2.734868 5.251143 4.536707 3.424154 2.756906 24 H 3.291435 4.884734 4.222672 3.629272 3.834400 25 C 2.705330 4.362990 3.241563 2.366720 3.176575 26 H 3.356748 4.257840 3.115286 2.745315 4.047190 27 H 3.582915 5.445779 4.282493 3.326844 3.806321 28 C 2.325162 3.817762 2.605340 1.500459 2.675430 29 H 3.317038 4.151138 2.831979 2.201678 3.706271 30 H 2.583649 4.585645 3.496729 2.186493 2.460752 6 7 8 9 10 6 H 0.000000 7 C 3.503545 0.000000 8 H 4.171212 1.109037 0.000000 9 H 4.110921 1.110397 1.774061 0.000000 10 C 3.949700 1.536902 2.171223 2.177195 0.000000 11 H 4.999429 2.175770 2.616489 2.390204 1.105071 12 H 4.182148 2.174571 2.382402 3.061799 1.107446 13 C 3.471250 2.536800 3.467957 2.977186 1.533606 14 H 4.335837 3.497406 4.315086 3.925074 2.180961 15 H 3.740183 2.789354 3.847420 2.816901 2.175100 16 C 2.193619 2.987451 3.847990 3.660846 2.513103 17 H 2.650002 3.521132 4.156894 4.385477 2.861597 18 H 2.432085 3.941589 4.877578 4.449512 3.474559 19 C 3.139687 4.177427 4.781426 4.011648 5.311428 20 H 3.669342 5.243425 5.862139 5.086469 6.304404 21 H 2.784055 3.777776 4.590823 3.584846 4.679530 22 C 4.448084 4.325337 4.746416 3.846099 5.654304 23 H 5.161134 5.290093 5.588306 4.860094 6.674719 24 H 5.029607 4.702525 5.249997 4.020522 5.892571 25 C 4.704601 3.499841 3.636682 2.981764 4.970602 26 H 4.813695 2.970490 3.238386 2.180199 4.319223 27 H 5.769072 4.393651 4.352748 3.808181 5.870469 28 C 4.148999 3.001768 2.811436 2.988548 4.527367 29 H 4.687055 2.698871 2.155675 2.732432 4.170028 30 H 4.724137 4.027623 3.705934 4.085321 5.527969 11 12 13 14 15 11 H 0.000000 12 H 1.769455 0.000000 13 C 2.178823 2.169914 0.000000 14 H 2.497539 2.518846 1.104298 0.000000 15 H 2.526507 3.088325 1.106867 1.770726 0.000000 16 C 3.478993 2.758035 1.536011 2.182020 2.175098 17 H 3.838101 2.658101 2.182224 2.463938 3.088179 18 H 4.326960 3.800294 2.179181 2.563163 2.455939 19 C 6.030775 5.983524 5.131115 6.186800 4.761805 20 H 7.046059 6.960645 5.969066 6.978283 5.559810 21 H 5.372694 5.441737 4.277917 5.289315 3.800461 22 C 6.159867 6.411173 5.783982 6.862017 5.317332 23 H 7.201021 7.370579 6.837562 7.923278 6.404098 24 H 6.262396 6.776785 5.901211 6.922689 5.246970 25 C 5.361211 5.657673 5.502968 6.578908 5.186251 26 H 4.543945 5.129610 4.882649 5.907172 4.474065 27 H 6.149938 6.531761 6.515402 7.572083 6.181204 28 C 5.093001 4.934493 5.263916 6.331909 5.271487 29 H 4.594605 4.485162 5.189275 6.186569 5.299667 30 H 6.126103 5.822183 6.265928 7.330194 6.319442 16 17 18 19 20 16 C 0.000000 17 H 1.110547 0.000000 18 H 1.108033 1.770078 0.000000 19 C 4.598984 5.450487 4.747557 0.000000 20 H 5.301764 6.134127 5.263984 1.099525 0.000000 21 H 3.837933 4.801043 3.881987 1.103465 1.774993 22 C 5.604048 6.482625 5.910880 1.580167 2.222167 23 H 6.552746 7.380124 6.836024 2.185277 2.403690 24 H 5.907388 6.886069 6.108429 2.187607 2.644195 25 C 5.552202 6.324857 6.123731 2.677896 3.585835 26 H 5.214345 6.044518 5.806571 3.135708 4.118266 27 H 6.633958 7.382898 7.223513 3.562957 4.318572 28 C 5.113535 5.654130 5.859398 3.117637 4.075118 29 H 5.261366 5.704980 6.141361 4.092514 5.104180 30 H 5.967080 6.421107 6.687829 3.566936 4.338817 21 22 23 24 25 21 H 0.000000 22 C 2.223053 0.000000 23 H 3.079905 1.104995 0.000000 24 H 2.426749 1.103435 1.772987 0.000000 25 C 3.112391 1.558134 2.177426 2.175512 0.000000 26 H 3.191393 2.174442 3.033700 2.339140 1.106299 27 H 4.107806 2.176131 2.345143 2.631597 1.103386 28 C 3.590966 2.679610 3.143934 3.561516 1.577516 29 H 4.391806 3.592428 4.119957 4.323672 2.219951 30 H 4.275655 3.099738 3.186345 4.098103 2.220889 26 27 28 29 30 26 H 0.000000 27 H 1.774223 0.000000 28 C 2.180990 2.187236 0.000000 29 H 2.412986 2.623241 1.099931 0.000000 30 H 3.082191 2.439238 1.103465 1.768768 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7565743 0.6287745 0.5561746 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3805583285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000019 0.000210 -0.000188 Rot= 1.000000 -0.000063 -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) = 0.664697489161E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.67D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.09D-07 Max=5.57D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.81D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=8.07D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=9.22D-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 -0.000149659 -0.000012870 -0.000070523 2 6 0.000117263 -0.000136256 0.000243443 3 6 -0.000014172 -0.000225211 0.000273131 4 6 0.000029204 -0.000176579 0.000102455 5 1 0.000000533 0.000015974 -0.000014206 6 1 0.000015652 -0.000015829 0.000025374 7 6 -0.000141163 -0.000225232 0.000432441 8 1 -0.000049818 -0.000035634 0.000089254 9 1 0.000034194 -0.000065580 0.000030774 10 6 -0.000052389 0.000169280 -0.000224272 11 1 0.000004086 0.000021292 -0.000038675 12 1 -0.000055346 0.000012204 -0.000021889 13 6 0.000472123 0.000306099 -0.000299653 14 1 0.000024430 0.000048679 -0.000071115 15 1 0.000090827 0.000030385 -0.000023813 16 6 0.000233249 0.000106917 -0.000040818 17 1 -0.000006922 0.000002121 -0.000013901 18 1 0.000036284 0.000020277 0.000002934 19 6 -0.000516514 -0.000035208 -0.000148652 20 1 -0.000059531 0.000017379 -0.000025309 21 1 -0.000061967 -0.000024644 -0.000006769 22 6 -0.000328419 0.000146410 -0.000188446 23 1 -0.000014814 0.000041029 -0.000029428 24 1 -0.000047277 0.000005710 -0.000022012 25 6 0.000136955 0.000042929 0.000012850 26 1 0.000013439 -0.000029247 -0.000004456 27 1 0.000039788 0.000018716 0.000008400 28 6 0.000199873 -0.000021046 0.000020657 29 1 0.000029477 -0.000009140 0.000001804 30 1 0.000020613 0.000007073 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516514 RMS 0.000136669 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 = 0.000000010 at pt 39 Maximum DWI gradient std dev = 0.024031284 at pt 96 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 = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 8.91791 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666902 -0.972055 -0.979623 2 6 0 1.260301 -1.002186 -0.691175 3 6 0 0.530019 0.113154 -0.477302 4 6 0 -0.864739 0.146420 -0.906688 5 1 0 -2.485903 -1.045062 -1.686133 6 1 0 0.839485 -1.861967 -1.211405 7 6 0 1.100888 1.335396 0.196439 8 1 0 0.873908 2.235089 -0.411052 9 1 0 0.576952 1.477101 1.165199 10 6 0 2.616703 1.256296 0.436422 11 1 0 2.913119 1.992718 1.205196 12 1 0 3.154207 1.541720 -0.488820 13 6 0 3.042934 -0.154683 0.859870 14 1 0 4.127579 -0.185269 1.065180 15 1 0 2.537849 -0.432474 1.804794 16 6 0 2.677666 -1.164116 -0.238747 17 1 0 3.353800 -1.038424 -1.110815 18 1 0 2.843849 -2.196922 0.126562 19 6 0 -1.875480 -1.593745 0.356157 20 1 0 -2.424688 -2.546162 0.340216 21 1 0 -0.946512 -1.758770 0.928333 22 6 0 -2.745721 -0.456468 1.024326 23 1 0 -3.792285 -0.602373 0.701181 24 1 0 -2.724628 -0.611100 2.116661 25 6 0 -2.337541 1.017503 0.727140 26 1 0 -1.573727 1.320674 1.467836 27 1 0 -3.216268 1.664154 0.891727 28 6 0 -1.758422 1.334991 -0.705384 29 1 0 -1.243071 2.306753 -0.711194 30 1 0 -2.572030 1.401240 -1.447812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.941535 0.000000 3 C 2.501293 1.350199 0.000000 4 C 1.378322 2.425188 1.459736 0.000000 5 H 1.084089 3.876315 3.449423 2.157623 0.000000 6 H 2.669764 1.089471 2.129736 2.651575 3.457008 7 C 3.790529 2.505506 1.507878 2.548380 4.698481 8 H 4.130952 3.272265 2.150642 2.762442 4.865547 9 H 3.953923 3.171743 2.135501 2.853401 4.885947 10 C 5.031898 2.865666 2.548709 3.893097 5.986491 11 H 5.877066 3.911200 3.470264 4.705431 6.836470 12 H 5.459216 3.177937 2.987858 4.274740 6.319481 13 C 5.121951 2.510335 2.859109 4.298988 6.151661 14 H 6.194858 3.460263 3.925652 5.377873 7.214368 15 H 5.071889 2.861217 3.088212 4.389175 6.148164 16 C 4.411469 1.496608 2.510122 3.835659 5.363911 17 H 5.022854 2.135451 3.114676 4.386524 5.867978 18 H 4.803209 2.145626 3.324892 4.506937 5.746207 19 C 1.488057 3.358566 3.065058 2.375827 2.201050 20 H 2.189527 4.126351 4.058398 3.352344 2.522526 21 H 2.185904 2.839938 2.767680 2.646458 3.116815 22 C 2.333558 4.391921 3.648264 2.762316 2.785774 23 H 2.734779 5.256151 4.536862 3.422932 2.757150 24 H 3.291815 4.890455 4.224443 3.629554 3.834912 25 C 2.705759 4.362938 3.239047 2.365866 3.178060 26 H 3.354898 4.253084 3.109247 2.742244 4.046763 27 H 3.584980 5.445605 4.279545 3.326785 3.810334 28 C 2.325090 3.817759 2.604202 1.500631 2.675023 29 H 3.316967 4.149259 2.830270 2.201906 3.705374 30 H 2.582825 4.586471 3.496250 2.186831 2.459392 6 7 8 9 10 6 H 0.000000 7 C 3.503353 0.000000 8 H 4.174640 1.109060 0.000000 9 H 4.106889 1.110443 1.774061 0.000000 10 C 3.949355 1.536731 2.171078 2.177258 0.000000 11 H 4.999852 2.175740 2.613309 2.392726 1.105076 12 H 4.179133 2.174458 2.384653 3.063037 1.107452 13 C 3.472778 2.536142 3.468562 2.972710 1.533572 14 H 4.336556 3.496854 4.315526 3.921789 2.180870 15 H 3.745043 2.788732 3.846370 2.810813 2.174995 16 C 2.193620 2.987168 3.851990 3.655145 2.513556 17 H 2.647664 3.524137 4.165984 4.383946 2.864087 18 H 2.433069 3.939551 4.879797 4.440274 3.474525 19 C 3.146463 4.179012 4.775742 4.012364 5.320609 20 H 3.678380 5.245650 5.857090 5.086952 6.315344 21 H 2.789070 3.781716 4.588985 3.584398 4.693516 22 C 4.452822 4.323491 4.733551 3.846907 5.659928 23 H 5.166996 5.287046 5.573294 4.861045 6.678313 24 H 5.034242 4.702198 5.238281 4.020733 5.902558 25 C 4.705613 3.493636 3.618204 2.982851 4.968508 26 H 4.809483 2.961458 3.218275 2.177495 4.315978 27 H 5.771120 4.385127 4.330443 3.807663 5.864912 28 C 4.150387 2.998156 2.797493 2.995538 4.522348 29 H 4.686734 2.694712 2.139351 2.742564 4.161530 30 H 4.726821 4.024702 3.693868 4.092636 5.522164 11 12 13 14 15 11 H 0.000000 12 H 1.769524 0.000000 13 C 2.178861 2.170052 0.000000 14 H 2.497628 2.518900 1.104329 0.000000 15 H 2.526243 3.088366 1.106870 1.770701 0.000000 16 C 3.479370 2.758836 1.536013 2.181883 2.175066 17 H 3.840043 2.661551 2.182026 2.462024 3.087674 18 H 4.326816 3.801639 2.179018 2.564316 2.454257 19 C 6.042703 5.986892 5.149312 6.206709 4.787961 20 H 7.059873 6.965784 5.990334 7.002256 5.589225 21 H 5.389533 5.451371 4.300402 5.314229 3.829884 22 C 6.168768 6.410267 5.798849 6.878770 5.340957 23 H 7.207702 7.366613 6.851702 7.939188 6.427863 24 H 6.276530 6.781140 5.920524 6.945480 5.274735 25 C 5.361811 5.649129 5.508279 6.584733 5.199346 26 H 4.544493 5.121594 4.884655 5.910574 4.482424 27 H 6.146186 6.519497 6.518189 7.575126 6.191882 28 C 5.089815 4.921743 5.265184 6.331753 5.280423 29 H 4.587492 4.468868 5.186207 6.181388 5.303669 30 H 6.121695 5.807683 6.266905 7.329181 6.328729 16 17 18 19 20 16 C 0.000000 17 H 1.110612 0.000000 18 H 1.108041 1.770105 0.000000 19 C 4.611901 5.459465 4.763255 0.000000 20 H 5.317826 6.145706 5.284420 1.099537 0.000000 21 H 3.853616 4.813492 3.898929 1.103449 1.775070 22 C 5.613310 6.488579 5.922707 1.580244 2.222136 23 H 6.561957 7.385120 6.849164 2.185407 2.403941 24 H 5.919337 6.895397 6.122357 2.187697 2.643895 25 C 5.553800 6.324261 6.126991 2.677638 3.585667 26 H 5.211617 6.041135 5.804091 3.133803 4.116804 27 H 6.634421 7.381050 7.226230 3.563489 4.319435 28 C 5.112940 5.650866 5.860669 3.117382 4.074376 29 H 5.257596 5.699221 6.139042 4.093051 5.104161 30 H 5.966757 6.417241 6.690079 3.565028 4.335981 21 22 23 24 25 21 H 0.000000 22 C 2.223142 0.000000 23 H 3.080142 1.104992 0.000000 24 H 2.427131 1.103427 1.773006 0.000000 25 C 3.111772 1.558050 2.177372 2.175535 0.000000 26 H 3.188642 2.174512 3.034447 2.340362 1.106325 27 H 4.107254 2.176243 2.346327 2.630390 1.103362 28 C 3.591599 2.678803 3.141402 3.561567 1.577435 29 H 4.393685 3.592406 4.117804 4.325002 2.220098 30 H 4.274813 3.097211 3.181455 4.096128 2.220958 26 27 28 29 30 26 H 0.000000 27 H 1.774209 0.000000 28 C 2.181101 2.187333 0.000000 29 H 2.414510 2.622173 1.099973 0.000000 30 H 3.082872 2.440821 1.103424 1.768811 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7598155 0.6278033 0.5551134 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3243700449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000009 0.000189 -0.000203 Rot= 1.000000 -0.000058 -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) = 0.663956604727E-01 A.U. after 12 cycles NFock= 11 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=8.80D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.68D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=5.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.82D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.98D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=9.27D-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 -0.000111757 -0.000009362 -0.000050335 2 6 0.000101232 -0.000109117 0.000214058 3 6 -0.000007468 -0.000184385 0.000255005 4 6 0.000031048 -0.000143902 0.000106202 5 1 0.000003160 0.000013283 -0.000011680 6 1 0.000013015 -0.000012269 0.000020869 7 6 -0.000104004 -0.000194848 0.000407688 8 1 -0.000041382 -0.000037059 0.000087871 9 1 0.000039246 -0.000060107 0.000023377 10 6 -0.000031347 0.000144684 -0.000225033 11 1 0.000006050 0.000017945 -0.000040445 12 1 -0.000052721 0.000006544 -0.000018592 13 6 0.000433296 0.000268058 -0.000283522 14 1 0.000018737 0.000042066 -0.000067208 15 1 0.000084970 0.000029666 -0.000025617 16 6 0.000197948 0.000080063 -0.000028877 17 1 -0.000006909 -0.000002896 -0.000010650 18 1 0.000028905 0.000017115 0.000005072 19 6 -0.000440699 -0.000023729 -0.000121441 20 1 -0.000049069 0.000014166 -0.000021728 21 1 -0.000053923 -0.000018499 -0.000003724 22 6 -0.000316338 0.000119508 -0.000183236 23 1 -0.000013327 0.000033427 -0.000029325 24 1 -0.000046131 0.000005334 -0.000022196 25 6 0.000070996 0.000031704 -0.000002945 26 1 0.000004902 -0.000024204 -0.000002716 27 1 0.000028487 0.000014753 0.000003535 28 6 0.000168350 -0.000016614 0.000022551 29 1 0.000025171 -0.000007780 0.000004019 30 1 0.000019561 0.000006455 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440699 RMS 0.000121798 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 = 0.000000017 at pt 39 Maximum DWI gradient std dev = 0.028907677 at pt 96 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 = 0.17828 NET REACTION COORDINATE UP TO THIS POINT = 9.09619 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668930 -0.972271 -0.980651 2 6 0 1.262110 -1.004310 -0.686994 3 6 0 0.529910 0.109476 -0.472124 4 6 0 -0.863922 0.143835 -0.904422 5 1 0 -2.485925 -1.042113 -1.689863 6 1 0 0.842171 -1.864823 -1.206743 7 6 0 1.098700 1.331165 0.204567 8 1 0 0.861671 2.233605 -0.394996 9 1 0 0.581541 1.463301 1.178339 10 6 0 2.616673 1.259152 0.431784 11 1 0 2.916526 1.998058 1.196835 12 1 0 3.145095 1.545184 -0.498494 13 6 0 3.051753 -0.149461 0.854008 14 1 0 4.138219 -0.175489 1.050287 15 1 0 2.555752 -0.427335 1.803710 16 6 0 2.681478 -1.162766 -0.239360 17 1 0 3.353414 -1.039439 -1.115082 18 1 0 2.850437 -2.194160 0.128702 19 6 0 -1.884098 -1.594207 0.353931 20 1 0 -2.436885 -2.544514 0.335368 21 1 0 -0.957494 -1.763207 0.928746 22 6 0 -2.752252 -0.454324 1.020529 23 1 0 -3.798178 -0.595344 0.693185 24 1 0 -2.735948 -0.610593 2.112703 25 6 0 -2.336598 1.018166 0.726798 26 1 0 -1.571681 1.316066 1.468510 27 1 0 -3.212074 1.669001 0.892090 28 6 0 -1.755129 1.334749 -0.704890 29 1 0 -1.237329 2.305272 -0.709977 30 1 0 -2.567530 1.402932 -1.448407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.945888 0.000000 3 C 2.502733 1.350113 0.000000 4 C 1.378238 2.426010 1.459736 0.000000 5 H 1.084131 3.880070 3.450262 2.157379 0.000000 6 H 2.674583 1.089482 2.129561 2.652707 3.462150 7 C 3.790823 2.505200 1.507964 2.547841 4.697962 8 H 4.126085 3.275623 2.151264 2.757594 4.859364 9 H 3.957003 3.167293 2.135307 2.858015 4.890096 10 C 5.033947 2.865269 2.548212 3.891520 5.986127 11 H 5.881387 3.911537 3.471038 4.705870 6.838286 12 H 5.453888 3.175072 2.983479 4.266237 6.310456 13 C 5.131066 2.511628 2.861008 4.302396 6.159057 14 H 6.203431 3.460794 3.926682 5.379988 7.220716 15 H 5.088964 2.865312 3.093804 4.399362 6.164536 16 C 4.417223 1.496694 2.510384 3.836584 5.368480 17 H 5.024592 2.134958 3.115378 4.385253 5.867560 18 H 4.811275 2.145668 3.324543 4.508884 5.754230 19 C 1.488022 3.366025 3.067953 2.375921 2.200931 20 H 2.189431 4.135216 4.061721 3.352389 2.522136 21 H 2.185753 2.848365 2.771597 2.646898 3.116599 22 C 2.333789 4.396956 3.649447 2.762068 2.786153 23 H 2.734501 5.261051 4.537296 3.421782 2.756905 24 H 3.292138 4.896711 4.226778 3.629970 3.835130 25 C 2.706105 4.363475 3.237283 2.365187 3.179198 26 H 3.353257 4.249790 3.104610 2.739682 4.046254 27 H 3.586749 5.445955 4.277341 3.326771 3.813648 28 C 2.325041 3.817754 2.603243 1.500780 2.674642 29 H 3.316901 4.147415 2.828643 2.202056 3.704613 30 H 2.582221 4.587015 3.495753 2.187127 2.458293 6 7 8 9 10 6 H 0.000000 7 C 3.503133 0.000000 8 H 4.178088 1.109078 0.000000 9 H 4.102798 1.110471 1.774042 0.000000 10 C 3.948778 1.536573 2.170980 2.177334 0.000000 11 H 5.000199 2.175738 2.609949 2.395508 1.105078 12 H 4.175311 2.174357 2.387186 3.064356 1.107457 13 C 3.474394 2.535438 3.469217 2.967850 1.533544 14 H 4.337276 3.496273 4.316056 3.918161 2.180789 15 H 3.750407 2.787935 3.845103 2.804122 2.174886 16 C 2.193574 2.986964 3.856326 3.649086 2.514025 17 H 2.644996 3.527743 4.176137 4.382552 2.866898 18 H 2.434135 3.937291 4.882065 4.430198 3.474460 19 C 3.153010 4.180574 4.769936 4.013400 5.329602 20 H 3.686772 5.247700 5.851865 5.087639 6.325790 21 H 2.794536 3.785170 4.586520 3.583473 4.707048 22 C 4.457591 4.322452 4.721135 3.849203 5.666390 23 H 5.172440 5.284846 5.558892 4.863675 6.682649 24 H 5.039319 4.702757 5.226938 4.022413 5.913711 25 C 4.706886 3.488834 3.600645 2.986230 4.967897 26 H 4.806424 2.954439 3.199333 2.177669 4.315130 27 H 5.773207 4.378310 4.309382 3.809957 5.861242 28 C 4.151516 2.995240 2.784173 3.003848 4.517786 29 H 4.686233 2.691152 2.123711 2.753714 4.153470 30 H 4.728920 4.022277 3.682271 4.101231 5.516499 11 12 13 14 15 11 H 0.000000 12 H 1.769599 0.000000 13 C 2.178911 2.170206 0.000000 14 H 2.497662 2.519074 1.104360 0.000000 15 H 2.526062 3.088413 1.106872 1.770671 0.000000 16 C 3.479758 2.759544 1.536015 2.181742 2.175040 17 H 3.842164 2.665305 2.181828 2.459909 3.087116 18 H 4.326659 3.803011 2.178851 2.565684 2.452379 19 C 6.054820 5.989590 5.167203 6.226232 4.814116 20 H 7.073620 6.969896 6.010858 7.025338 5.618264 21 H 5.406202 5.460192 4.322479 5.338718 3.859146 22 C 6.179021 6.409692 5.814391 6.896174 5.365538 23 H 7.215722 7.362811 6.866311 7.955513 6.452435 24 H 6.292403 6.786190 5.940912 6.969376 5.303880 25 C 5.364367 5.641635 5.514876 6.591867 5.213856 26 H 4.547848 5.115620 4.888918 5.916299 4.493051 27 H 6.144989 6.508660 6.522560 7.579840 6.204312 28 C 5.087327 4.909080 5.266797 6.331904 5.289773 29 H 4.580919 4.452875 5.183433 6.176505 5.307845 30 H 6.117708 5.792811 6.267965 7.328162 6.338309 16 17 18 19 20 16 C 0.000000 17 H 1.110674 0.000000 18 H 1.108058 1.770132 0.000000 19 C 4.624135 5.467842 4.777708 0.000000 20 H 5.332652 6.156023 5.302946 1.099546 0.000000 21 H 3.868736 4.825454 3.914860 1.103434 1.775144 22 C 5.622689 6.494794 5.934013 1.580309 2.222115 23 H 6.570963 7.390015 6.861409 2.185526 2.404250 24 H 5.931745 6.905275 6.136093 2.187789 2.643560 25 C 5.556169 6.324753 6.130424 2.677365 3.585522 26 H 5.210642 6.039860 5.802750 3.132025 4.115418 27 H 6.635740 7.380381 7.229165 3.563940 4.320251 28 C 5.112512 5.648206 5.861682 3.117134 4.073771 29 H 5.254123 5.694393 6.136620 4.093427 5.104126 30 H 5.966296 6.413568 6.691840 3.563474 4.333734 21 22 23 24 25 21 H 0.000000 22 C 2.223231 0.000000 23 H 3.080402 1.104990 0.000000 24 H 2.427585 1.103417 1.773019 0.000000 25 C 3.111069 1.557971 2.177329 2.175562 0.000000 26 H 3.185984 2.174561 3.035112 2.341478 1.106336 27 H 4.106644 2.176337 2.347411 2.629285 1.103343 28 C 3.591980 2.678079 3.139096 3.561627 1.577359 29 H 4.395024 3.592354 4.115869 4.326158 2.220215 30 H 4.274051 3.095022 3.177108 4.094404 2.221011 26 27 28 29 30 26 H 0.000000 27 H 1.774180 0.000000 28 C 2.181208 2.187410 0.000000 29 H 2.415807 2.621275 1.100026 0.000000 30 H 3.083450 2.442163 1.103387 1.768879 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632591 0.6267623 0.5539864 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2619456936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000002 0.000166 -0.000218 Rot= 1.000000 -0.000053 -0.000030 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) = 0.663294675505E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.69D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.11D-07 Max=5.66D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.82D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.91D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=9.32D-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 -0.000080285 -0.000005737 -0.000033456 2 6 0.000086603 -0.000086641 0.000189193 3 6 -0.000001736 -0.000149219 0.000237795 4 6 0.000032079 -0.000115298 0.000108792 5 1 0.000005202 0.000011108 -0.000009451 6 1 0.000010591 -0.000009363 0.000017327 7 6 -0.000070699 -0.000166651 0.000380337 8 1 -0.000033268 -0.000038263 0.000085397 9 1 0.000043100 -0.000054450 0.000016093 10 6 -0.000014012 0.000123276 -0.000221817 11 1 0.000007117 0.000014614 -0.000041543 12 1 -0.000050022 0.000001858 -0.000014770 13 6 0.000396617 0.000232938 -0.000267173 14 1 0.000013491 0.000036003 -0.000063246 15 1 0.000079326 0.000028669 -0.000027330 16 6 0.000168004 0.000057909 -0.000019324 17 1 -0.000007098 -0.000006677 -0.000007626 18 1 0.000022872 0.000014633 0.000006525 19 6 -0.000374255 -0.000015078 -0.000098873 20 1 -0.000040137 0.000011267 -0.000018701 21 1 -0.000046819 -0.000013511 -0.000001418 22 6 -0.000301745 0.000095015 -0.000175858 23 1 -0.000012054 0.000026590 -0.000028479 24 1 -0.000044166 0.000004854 -0.000022112 25 6 0.000014368 0.000022887 -0.000016830 26 1 -0.000002192 -0.000019335 -0.000001163 27 1 0.000018317 0.000011547 -0.000000765 28 6 0.000140750 -0.000012265 0.000024440 29 1 0.000021272 -0.000006634 0.000005978 30 1 0.000018779 0.000005953 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396617 RMS 0.000108933 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 = 0.000000020 at pt 43 Maximum DWI gradient std dev = 0.034435798 at pt 143 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 = 0.17828 NET REACTION COORDINATE UP TO THIS POINT = 9.27447 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670517 -0.972414 -0.981437 2 6 0 1.263819 -1.006211 -0.682862 3 6 0 0.529908 0.106129 -0.466758 4 6 0 -0.863007 0.141564 -0.901848 5 1 0 -2.485401 -1.039353 -1.693419 6 1 0 0.844598 -1.867238 -1.202376 7 6 0 1.096965 1.327043 0.212933 8 1 0 0.849830 2.232269 -0.378316 9 1 0 0.587131 1.449501 1.191829 10 6 0 2.617048 1.261831 0.426743 11 1 0 2.920795 2.003358 1.187706 12 1 0 3.136014 1.548031 -0.508795 13 6 0 3.060755 -0.144395 0.847869 14 1 0 4.148988 -0.166076 1.034831 15 1 0 2.574056 -0.421973 1.802460 16 6 0 2.685046 -1.161752 -0.239872 17 1 0 3.352922 -1.041509 -1.119197 18 1 0 2.856190 -2.191684 0.131330 19 6 0 -1.892257 -1.594558 0.351932 20 1 0 -2.448026 -2.543075 0.330738 21 1 0 -0.968103 -1.766876 0.929674 22 6 0 -2.759167 -0.452453 1.016477 23 1 0 -3.804226 -0.589222 0.684595 24 1 0 -2.747967 -0.610154 2.108500 25 6 0 -2.336774 1.018720 0.726153 26 1 0 -1.571588 1.312014 1.469415 27 1 0 -3.209561 1.673163 0.891335 28 6 0 -1.752055 1.334577 -0.704293 29 1 0 -1.231907 2.303918 -0.708165 30 1 0 -2.562796 1.404710 -1.449390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.949681 0.000000 3 C 2.504001 1.350046 0.000000 4 C 1.378170 2.426671 1.459716 0.000000 5 H 1.084175 3.883165 3.450929 2.157154 0.000000 6 H 2.678680 1.089500 2.129398 2.653585 3.466325 7 C 3.791172 2.504867 1.508034 2.547467 4.697590 8 H 4.121395 3.279006 2.151893 2.752988 4.853532 9 H 3.960522 3.162735 2.135144 2.863055 4.894845 10 C 5.035676 2.864692 2.547576 3.889850 5.985442 11 H 5.885622 3.911789 3.471753 4.706343 6.840024 12 H 5.447823 3.171682 2.978698 4.257325 6.300651 13 C 5.139738 2.512934 2.862899 4.305716 6.165950 14 H 6.211454 3.461285 3.927672 5.381957 7.226415 15 H 5.105827 2.869648 3.099482 4.409564 6.180650 16 C 4.422295 1.496769 2.510700 3.837385 5.372271 17 H 5.025803 2.134476 3.116434 4.384172 5.866494 18 H 4.818293 2.145670 3.324040 4.510424 5.761091 19 C 1.487987 3.373095 3.070745 2.376013 2.200803 20 H 2.189361 4.143324 4.064772 3.352438 2.521862 21 H 2.185613 2.856634 2.775285 2.647198 3.116424 22 C 2.333919 4.402137 3.651029 2.761928 2.786204 23 H 2.734084 5.265824 4.538044 3.420762 2.756242 24 H 3.292391 4.903364 4.229595 3.630474 3.835067 25 C 2.706359 4.364623 3.236314 2.364694 3.179950 26 H 3.351877 4.248058 3.101486 2.737687 4.045677 27 H 3.588176 5.446858 4.275937 3.326802 3.816164 28 C 2.325009 3.817754 2.602473 1.500905 2.674269 29 H 3.316837 4.145629 2.827109 2.202129 3.703975 30 H 2.581833 4.587275 3.495239 2.187378 2.457435 6 7 8 9 10 6 H 0.000000 7 C 3.502887 0.000000 8 H 4.181513 1.109091 0.000000 9 H 4.098691 1.110480 1.774004 0.000000 10 C 3.947996 1.536430 2.170928 2.177416 0.000000 11 H 5.000459 2.175761 2.606476 2.398491 1.105075 12 H 4.170816 2.174269 2.389946 3.065720 1.107460 13 C 3.476067 2.534708 3.469906 2.962707 1.533523 14 H 4.337976 3.495678 4.316652 3.914277 2.180718 15 H 3.756175 2.787015 3.843662 2.796991 2.174774 16 C 2.193484 2.986826 3.860901 3.642754 2.514508 17 H 2.642052 3.531848 4.187123 4.381276 2.869985 18 H 2.435270 3.934841 4.884319 4.419448 3.474366 19 C 3.159210 4.182167 4.764127 4.014858 5.338388 20 H 3.694397 5.249634 5.846582 5.088646 6.335732 21 H 2.800284 3.788213 4.583544 3.582256 4.720096 22 C 4.462291 4.322273 4.709356 3.853036 5.673644 23 H 5.177407 5.283579 5.545343 4.868027 6.687723 24 H 5.044668 4.704190 5.216106 4.025585 5.925877 25 C 4.708408 3.485545 3.584271 2.991930 4.968813 26 H 4.804588 2.949602 3.181862 2.180831 4.316753 27 H 5.775315 4.373350 4.289903 3.815126 5.859557 28 C 4.152386 2.993038 2.771627 3.013350 4.513712 29 H 4.685579 2.688188 2.108925 2.765666 4.145892 30 H 4.730433 4.020349 3.671249 4.110971 5.510996 11 12 13 14 15 11 H 0.000000 12 H 1.769677 0.000000 13 C 2.178972 2.170370 0.000000 14 H 2.497654 2.519337 1.104389 0.000000 15 H 2.525942 3.088465 1.106874 1.770635 0.000000 16 C 3.480154 2.760184 1.536018 2.181596 2.175019 17 H 3.844444 2.669337 2.181633 2.457628 3.086509 18 H 4.326486 3.804410 2.178685 2.567241 2.450337 19 C 6.067041 5.991680 5.184714 6.245283 4.840139 20 H 7.087220 6.973054 6.030569 7.047444 5.646800 21 H 5.422616 5.468234 4.344057 5.362670 3.888111 22 C 6.190500 6.409489 5.830507 6.914112 5.390915 23 H 7.224991 7.359277 6.881315 7.972159 6.477660 24 H 6.309767 6.791850 5.962161 6.994137 5.334135 25 C 5.368852 5.635307 5.522768 6.600313 5.229750 26 H 4.553990 5.111804 4.895513 5.924408 4.505996 27 H 6.146391 6.499411 6.528573 7.586279 6.218518 28 C 5.085514 4.896632 5.268748 6.332363 5.299483 29 H 4.574888 4.437325 5.180967 6.171948 5.312163 30 H 6.114117 5.777690 6.269087 7.327126 6.348114 16 17 18 19 20 16 C 0.000000 17 H 1.110734 0.000000 18 H 1.108080 1.770159 0.000000 19 C 4.635651 5.475582 4.790926 0.000000 20 H 5.346221 6.165064 5.319581 1.099552 0.000000 21 H 3.883234 4.836867 3.929762 1.103423 1.775214 22 C 5.632137 6.501209 5.944799 1.580365 2.222104 23 H 6.579747 7.394795 6.872781 2.185632 2.404587 24 H 5.944471 6.915558 6.149553 2.187880 2.643215 25 C 5.559347 6.326334 6.134116 2.677098 3.585403 26 H 5.211537 6.040761 5.802723 3.130456 4.114176 27 H 6.637978 7.380912 7.232425 3.564300 4.320980 28 C 5.112260 5.646125 5.862483 3.116905 4.073310 29 H 5.250970 5.690474 6.134144 4.093651 5.104077 30 H 5.965694 6.410050 6.693141 3.562301 4.332094 21 22 23 24 25 21 H 0.000000 22 C 2.223320 0.000000 23 H 3.080670 1.104989 0.000000 24 H 2.428076 1.103408 1.773027 0.000000 25 C 3.110342 1.557900 2.177296 2.175590 0.000000 26 H 3.183564 2.174590 3.035673 2.342440 1.106332 27 H 4.106029 2.176409 2.348351 2.628325 1.103330 28 C 3.592136 2.677461 3.137103 3.561688 1.577288 29 H 4.395847 3.592282 4.114226 4.327106 2.220300 30 H 4.273401 3.093237 3.173453 4.092987 2.221050 26 27 28 29 30 26 H 0.000000 27 H 1.774136 0.000000 28 C 2.181303 2.187462 0.000000 29 H 2.416840 2.620566 1.100086 0.000000 30 H 3.083911 2.443228 1.103354 1.768969 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7668765 0.6256543 0.5527971 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1929295912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000012 0.000144 -0.000232 Rot= 1.000000 -0.000047 -0.000028 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) = 0.662701384755E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.70D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.12D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.82D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.86D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=9.36D-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 -0.000054996 -0.000002237 -0.000019836 2 6 0.000073582 -0.000068547 0.000168401 3 6 0.000002956 -0.000119706 0.000221248 4 6 0.000032266 -0.000090972 0.000109914 5 1 0.000006706 0.000009391 -0.000007533 6 1 0.000008440 -0.000007069 0.000014648 7 6 -0.000041854 -0.000141051 0.000350983 8 1 -0.000025757 -0.000038912 0.000081785 9 1 0.000045499 -0.000048733 0.000009378 10 6 -0.000000392 0.000104980 -0.000215045 11 1 0.000007434 0.000011443 -0.000041902 12 1 -0.000047184 -0.000001829 -0.000010765 13 6 0.000361937 0.000201183 -0.000250559 14 1 0.000008762 0.000030557 -0.000059221 15 1 0.000073851 0.000027444 -0.000028821 16 6 0.000142930 0.000040312 -0.000011841 17 1 -0.000007445 -0.000009322 -0.000004844 18 1 0.000018061 0.000012789 0.000007375 19 6 -0.000317278 -0.000008879 -0.000080655 20 1 -0.000032670 0.000008796 -0.000016178 21 1 -0.000040722 -0.000009589 0.000000197 22 6 -0.000285177 0.000073414 -0.000166951 23 1 -0.000010920 0.000020673 -0.000027116 24 1 -0.000041643 0.000004260 -0.000021763 25 6 -0.000031371 0.000016154 -0.000028087 26 1 -0.000007815 -0.000014984 -0.000000018 27 1 0.000009850 0.000008933 -0.000004342 28 6 0.000116992 -0.000008271 0.000026344 29 1 0.000017750 -0.000005742 0.000007595 30 1 0.000018208 0.000005513 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361937 RMS 0.000097858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.040276874 at pt 143 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 = 0.17828 NET REACTION COORDINATE UP TO THIS POINT = 9.45276 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671687 -0.972474 -0.981996 2 6 0 1.265416 -1.007909 -0.678758 3 6 0 0.530013 0.103106 -0.461235 4 6 0 -0.862003 0.139607 -0.898976 5 1 0 -2.484373 -1.036746 -1.696797 6 1 0 0.846735 -1.869264 -1.198217 7 6 0 1.095703 1.323066 0.221422 8 1 0 0.838533 2.231054 -0.361262 9 1 0 0.593639 1.435894 1.205470 10 6 0 2.617808 1.264329 0.421365 11 1 0 2.925808 2.008569 1.177947 12 1 0 3.127062 1.550311 -0.519563 13 6 0 3.069883 -0.139512 0.841495 14 1 0 4.159815 -0.157078 1.018918 15 1 0 2.592646 -0.416449 1.801039 16 6 0 2.688373 -1.161052 -0.240293 17 1 0 3.352312 -1.044514 -1.123164 18 1 0 2.861184 -2.189481 0.134373 19 6 0 -1.899957 -1.594820 0.350135 20 1 0 -2.458147 -2.541856 0.326291 21 1 0 -0.978318 -1.769853 0.931051 22 6 0 -2.766401 -0.450868 1.012213 23 1 0 -3.810397 -0.584021 0.675547 24 1 0 -2.760520 -0.609801 2.104090 25 6 0 -2.338037 1.019168 0.725220 26 1 0 -1.573396 1.308550 1.470548 27 1 0 -3.208709 1.676639 0.889489 28 6 0 -1.749202 1.334479 -0.703583 29 1 0 -1.226819 2.302699 -0.705760 30 1 0 -2.557843 1.406580 -1.450730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952927 0.000000 3 C 2.505104 1.349996 0.000000 4 C 1.378117 2.427179 1.459677 0.000000 5 H 1.084219 3.885633 3.451434 2.156945 0.000000 6 H 2.682058 1.089524 2.129249 2.654222 3.469575 7 C 3.791591 2.504510 1.508088 2.547249 4.697363 8 H 4.116929 3.282364 2.152520 2.748656 4.848079 9 H 3.964460 3.158127 2.135011 2.868439 4.900128 10 C 5.037110 2.863965 2.546823 3.888107 5.984463 11 H 5.889730 3.911955 3.472397 4.706818 6.841648 12 H 5.441165 3.167895 2.973629 4.248138 6.290226 13 C 5.147954 2.514237 2.864771 4.308929 6.172335 14 H 6.218918 3.461728 3.928614 5.383771 7.231469 15 H 5.122400 2.874154 3.105202 4.419714 6.196430 16 C 4.426716 1.496835 2.511062 3.838066 5.375329 17 H 5.026499 2.134004 3.117781 4.383247 5.864811 18 H 4.824345 2.145640 3.323411 4.511605 5.766884 19 C 1.487949 3.379744 3.073439 2.376103 2.200664 20 H 2.189314 4.150667 4.067570 3.352492 2.521692 21 H 2.185480 2.864679 2.778758 2.647370 3.116286 22 C 2.333954 4.407405 3.652982 2.761890 2.785953 23 H 2.733573 5.270455 4.539116 3.419910 2.755235 24 H 3.292569 4.910284 4.232816 3.631031 3.834747 25 C 2.706519 4.366356 3.236133 2.364385 3.180309 26 H 3.350776 4.247864 3.099872 2.736265 4.045042 27 H 3.589246 5.448301 4.275336 3.326875 3.817852 28 C 2.324985 3.817763 2.601890 1.501006 2.673884 29 H 3.316771 4.143921 2.825678 2.202133 3.703443 30 H 2.581643 4.587265 3.494710 2.187584 2.456784 6 7 8 9 10 6 H 0.000000 7 C 3.502618 0.000000 8 H 4.184874 1.109098 0.000000 9 H 4.094610 1.110472 1.773951 0.000000 10 C 3.947043 1.536305 2.170918 2.177502 0.000000 11 H 5.000629 2.175807 2.602956 2.401609 1.105068 12 H 4.165808 2.174194 2.392872 3.067093 1.107461 13 C 3.477766 2.533972 3.470610 2.957391 1.533509 14 H 4.338636 3.495084 4.317289 3.910239 2.180654 15 H 3.762235 2.786026 3.842100 2.789606 2.174660 16 C 2.193357 2.986742 3.865609 3.636244 2.515004 17 H 2.638894 3.536331 4.198682 4.380095 2.873294 18 H 2.436460 3.932237 4.886502 4.408213 3.474247 19 C 3.164969 4.183851 4.758437 4.016820 5.346962 20 H 3.701183 5.251521 5.841361 5.090073 6.345187 21 H 2.806151 3.790948 4.580205 3.580945 4.732670 22 C 4.466833 4.322966 4.698371 3.858379 5.681611 23 H 5.181865 5.283278 5.532826 4.874054 6.693491 24 H 5.050126 4.706471 5.205920 4.030232 5.938884 25 C 4.710140 3.483782 3.569273 2.999838 4.971200 26 H 4.803940 2.946967 3.166061 2.186899 4.320756 27 H 5.777419 4.370273 4.272227 3.823043 5.859816 28 C 4.153014 2.991530 2.759964 3.023851 4.510123 29 H 4.684807 2.685787 2.095111 2.778168 4.138814 30 H 4.731391 4.018888 3.660883 4.121662 5.505664 11 12 13 14 15 11 H 0.000000 12 H 1.769758 0.000000 13 C 2.179038 2.170541 0.000000 14 H 2.497617 2.519658 1.104418 0.000000 15 H 2.525857 3.088517 1.106875 1.770594 0.000000 16 C 3.480557 2.760784 1.536021 2.181448 2.175002 17 H 3.846861 2.673610 2.181441 2.455223 3.085859 18 H 4.326297 3.805833 2.178520 2.568954 2.448169 19 C 6.079284 5.993258 5.201795 6.263801 4.865919 20 H 7.100609 6.975375 6.049447 7.068544 5.674747 21 H 5.438716 5.475574 4.365085 5.386016 3.916678 22 C 6.203026 6.409677 5.847076 6.932447 5.416901 23 H 7.235356 7.356086 6.896621 7.989021 6.503366 24 H 6.328343 6.798034 5.984055 7.019515 5.365223 25 C 5.375122 5.630178 5.531876 6.609984 5.246905 26 H 4.562727 5.110117 4.904348 5.934791 4.521145 27 H 6.150259 6.491794 6.536163 7.594367 6.234393 28 C 5.084316 4.884506 5.271005 6.333106 5.309475 29 H 4.569373 4.422334 5.178806 6.167725 5.316589 30 H 6.110872 5.762454 6.270247 7.326057 6.358063 16 17 18 19 20 16 C 0.000000 17 H 1.110792 0.000000 18 H 1.108108 1.770185 0.000000 19 C 4.646454 5.482680 4.802982 0.000000 20 H 5.358574 6.172876 5.334443 1.099555 0.000000 21 H 3.897090 4.847708 3.943673 1.103413 1.775280 22 C 5.641604 6.507757 5.955089 1.580411 2.222102 23 H 6.588303 7.399447 6.883339 2.185724 2.404927 24 H 5.957386 6.926101 6.162689 2.187965 2.642883 25 C 5.563306 6.328932 6.138112 2.676852 3.585311 26 H 5.214268 6.043745 5.804057 3.129141 4.113117 27 H 6.641120 7.382577 7.236068 3.564572 4.321600 28 C 5.112181 5.644564 5.863115 3.116704 4.072986 29 H 5.248139 5.687399 6.131661 4.093737 5.104019 30 H 5.964954 6.406644 6.694031 3.561506 4.331037 21 22 23 24 25 21 H 0.000000 22 C 2.223410 0.000000 23 H 3.080934 1.104989 0.000000 24 H 2.428577 1.103398 1.773031 0.000000 25 C 3.109637 1.557840 2.177274 2.175617 0.000000 26 H 3.181468 2.174599 3.036119 2.343226 1.106314 27 H 4.105445 2.176461 2.349123 2.627534 1.103323 28 C 3.592099 2.676960 3.135469 3.561743 1.577222 29 H 4.396201 3.592196 4.112910 4.327834 2.220352 30 H 4.272880 3.091876 3.170558 4.091896 2.221073 26 27 28 29 30 26 H 0.000000 27 H 1.774082 0.000000 28 C 2.181382 2.187490 0.000000 29 H 2.417594 2.620049 1.100154 0.000000 30 H 3.084252 2.444009 1.103325 1.769078 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706343 0.6244861 0.5515521 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1174410671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000021 0.000123 -0.000246 Rot= 1.000000 -0.000042 -0.000026 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) = 0.662167898644E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.70D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.12D-07 Max=5.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.83D-08 Max=5.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.82D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=9.40D-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 -0.000035398 0.000000919 -0.000009306 2 6 0.000062270 -0.000054381 0.000151046 3 6 0.000006600 -0.000095538 0.000205045 4 6 0.000031603 -0.000070901 0.000109334 5 1 0.000007738 0.000008057 -0.000005908 6 1 0.000006602 -0.000005324 0.000012667 7 6 -0.000017859 -0.000118283 0.000320292 8 1 -0.000019069 -0.000038832 0.000077122 9 1 0.000046407 -0.000043085 0.000003558 10 6 0.000009610 0.000089561 -0.000205284 11 1 0.000007170 0.000008564 -0.000041503 12 1 -0.000044192 -0.000004566 -0.000006876 13 6 0.000328976 0.000173052 -0.000233598 14 1 0.000004564 0.000025763 -0.000055128 15 1 0.000068496 0.000026048 -0.000029990 16 6 0.000122090 0.000026905 -0.000006006 17 1 -0.000007874 -0.000010978 -0.000002324 18 1 0.000014310 0.000011485 0.000007734 19 6 -0.000269297 -0.000004669 -0.000066338 20 1 -0.000026540 0.000006808 -0.000014100 21 1 -0.000035614 -0.000006603 0.000001199 22 6 -0.000267119 0.000055046 -0.000157046 23 1 -0.000009816 0.000015767 -0.000025421 24 1 -0.000038791 0.000003592 -0.000021197 25 6 -0.000065514 0.000011075 -0.000036198 26 1 -0.000012030 -0.000011398 0.000000593 27 1 0.000003439 0.000006742 -0.000007094 28 6 0.000096883 -0.000004825 0.000028241 29 1 0.000014597 -0.000005102 0.000008818 30 1 0.000017757 0.000005099 -0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328976 RMS 0.000088230 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 = 0.000000025 at pt 13 Maximum DWI gradient std dev = 0.046089192 at pt 143 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 = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 9.63106 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672484 -0.972446 -0.982351 2 6 0 1.266894 -1.009434 -0.674661 3 6 0 0.530217 0.100388 -0.455585 4 6 0 -0.860921 0.137947 -0.895831 5 1 0 -2.482903 -1.034249 -1.700007 6 1 0 0.848573 -1.870972 -1.194171 7 6 0 1.094903 1.319262 0.229924 8 1 0 0.827879 2.229933 -0.344077 9 1 0 0.600950 1.422637 1.219075 10 6 0 2.618915 1.266657 0.415720 11 1 0 2.931423 2.013663 1.167698 12 1 0 3.118309 1.552094 -0.530641 13 6 0 3.079081 -0.134817 0.834933 14 1 0 4.170630 -0.148504 1.002658 15 1 0 2.611409 -0.410808 1.799448 16 6 0 2.691477 -1.160632 -0.240631 17 1 0 3.351576 -1.048308 -1.126990 18 1 0 2.865524 -2.187521 0.137759 19 6 0 -1.907227 -1.595019 0.348502 20 1 0 -2.467340 -2.540850 0.321983 21 1 0 -0.988156 -1.772242 0.932798 22 6 0 -2.773891 -0.449564 1.007777 23 1 0 -3.816658 -0.579688 0.666152 24 1 0 -2.773470 -0.609555 2.099506 25 6 0 -2.340284 1.019514 0.724039 26 1 0 -1.576922 1.305634 1.471890 27 1 0 -3.209379 1.679475 0.886665 28 6 0 -1.746558 1.334454 -0.702753 29 1 0 -1.222057 2.301613 -0.702788 30 1 0 -2.552698 1.408537 -1.452368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.955669 0.000000 3 C 2.506061 1.349960 0.000000 4 C 1.378076 2.427549 1.459620 0.000000 5 H 1.084265 3.887535 3.451794 2.156750 0.000000 6 H 2.684761 1.089555 2.129112 2.654643 3.471988 7 C 3.792092 2.504132 1.508126 2.547170 4.697270 8 H 4.112716 3.285653 2.153136 2.744609 4.843006 9 H 3.968778 3.153520 2.134908 2.874078 4.905862 10 C 5.038281 2.863124 2.545980 3.886310 5.983228 11 H 5.893684 3.912041 3.472961 4.707264 6.843130 12 H 5.434062 3.163843 2.968384 4.238802 6.279344 13 C 5.155726 2.515522 2.866613 4.312025 6.178233 14 H 6.225843 3.462121 3.929507 5.385426 7.235914 15 H 5.138636 2.878765 3.110926 4.429756 6.211834 16 C 4.430544 1.496890 2.511459 3.838636 5.377728 17 H 5.026714 2.133545 3.119352 4.382438 5.862567 18 H 4.829551 2.145584 3.322686 4.512483 5.771749 19 C 1.487908 3.385973 3.076052 2.376194 2.200512 20 H 2.189287 4.157287 4.070147 3.352553 2.521613 21 H 2.185354 2.872465 2.782051 2.647432 3.116178 22 C 2.333905 4.412708 3.655271 2.761947 2.785432 23 H 2.733003 5.274937 4.540498 3.419236 2.753950 24 H 3.292674 4.917362 4.236373 3.631618 3.834201 25 C 2.706590 4.368607 3.236678 2.364246 3.180296 26 H 3.349937 4.249060 3.099647 2.735371 4.044353 27 H 3.589979 5.450228 4.275479 3.326989 3.818762 28 C 2.324962 3.817786 2.601483 1.501087 2.673476 29 H 3.316700 4.142306 2.824352 2.202075 3.702993 30 H 2.581622 4.587014 3.494166 2.187748 2.456298 6 7 8 9 10 6 H 0.000000 7 C 3.502330 0.000000 8 H 4.188138 1.109099 0.000000 9 H 4.090591 1.110448 1.773885 0.000000 10 C 3.945956 1.536196 2.170945 2.177588 0.000000 11 H 5.000708 2.175872 2.599449 2.404798 1.105057 12 H 4.160451 2.174130 2.395901 3.068446 1.107460 13 C 3.479463 2.533248 3.471314 2.952010 1.533500 14 H 4.339241 3.494503 4.317944 3.906141 2.180596 15 H 3.768478 2.785021 3.840468 2.782140 2.174546 16 C 2.193198 2.986695 3.870353 3.629646 2.515510 17 H 2.635586 3.541070 4.210566 4.378989 2.876771 18 H 2.437690 3.929518 4.888564 4.396678 3.474107 19 C 3.170240 4.185675 4.752971 4.019341 5.355340 20 H 3.707120 5.253429 5.836306 5.091995 6.354202 21 H 2.811996 3.793489 4.576658 3.579730 4.744811 22 C 4.471154 4.324507 4.688279 3.865143 5.690193 23 H 5.185807 5.283913 5.521436 4.881628 6.699873 24 H 5.055559 4.709562 5.196490 4.036295 5.952573 25 C 4.712032 3.483462 3.555734 3.009722 4.974917 26 H 4.804345 2.946407 3.152005 2.195616 4.326900 27 H 5.779491 4.368970 4.256428 3.833414 5.861844 28 C 4.153426 2.990655 2.749228 3.035126 4.506987 29 H 4.683954 2.683890 2.082318 2.790969 4.132222 30 H 4.731858 4.017844 3.651205 4.133074 5.500497 11 12 13 14 15 11 H 0.000000 12 H 1.769839 0.000000 13 C 2.179106 2.170715 0.000000 14 H 2.497567 2.520004 1.104445 0.000000 15 H 2.525783 3.088567 1.106877 1.770550 0.000000 16 C 3.480965 2.761371 1.536024 2.181298 2.174987 17 H 3.849389 2.678085 2.181253 2.452733 3.085173 18 H 4.326091 3.807279 2.178359 2.570786 2.445913 19 C 6.091486 5.994433 5.218436 6.281773 4.891388 20 H 7.113752 6.977007 6.067528 7.088673 5.702077 21 H 5.454480 5.482328 4.385562 5.408741 3.944801 22 C 6.216403 6.410256 5.863976 6.951045 5.443317 23 H 7.246628 7.353269 6.912135 8.005993 6.529390 24 H 6.347861 6.804664 6.006403 7.045294 5.396894 25 C 5.382942 5.626198 5.542048 6.620718 5.265131 26 H 4.573730 5.110388 4.915179 5.947189 4.538236 27 H 6.156306 6.485723 6.545155 7.603913 6.251722 28 C 5.083642 4.872773 5.273522 6.334091 5.319665 29 H 4.564321 4.407968 5.176926 6.163821 5.321079 30 H 6.107905 5.747217 6.271413 7.324935 6.368071 16 17 18 19 20 16 C 0.000000 17 H 1.110846 0.000000 18 H 1.108139 1.770210 0.000000 19 C 4.656592 5.489169 4.814003 0.000000 20 H 5.369817 6.179562 5.347730 1.099557 0.000000 21 H 3.910334 4.857992 3.956690 1.103404 1.775342 22 C 5.651052 6.514374 5.964933 1.580449 2.222108 23 H 6.596634 7.403955 6.893176 2.185801 2.405258 24 H 5.970392 6.936784 6.175490 2.188043 2.642575 25 C 5.567967 6.332415 6.142413 2.676631 3.585246 26 H 5.218662 6.048580 5.806665 3.128081 4.112246 27 H 6.645081 7.385238 7.240094 3.564763 4.322110 28 C 5.112257 5.643448 5.863622 3.116531 4.072787 29 H 5.245615 5.685072 6.129205 4.093704 5.103953 30 H 5.964085 6.403313 6.694570 3.561055 4.330504 21 22 23 24 25 21 H 0.000000 22 C 2.223498 0.000000 23 H 3.081186 1.104991 0.000000 24 H 2.429072 1.103389 1.773030 0.000000 25 C 3.108976 1.557791 2.177264 2.175643 0.000000 26 H 3.179714 2.174593 3.036457 2.343838 1.106286 27 H 4.104912 2.176494 2.349730 2.626910 1.103322 28 C 3.591902 2.676574 3.134191 3.561793 1.577160 29 H 4.396151 3.592102 4.111916 4.328352 2.220371 30 H 4.272489 3.090919 3.168400 4.091117 2.221082 26 27 28 29 30 26 H 0.000000 27 H 1.774024 0.000000 28 C 2.181440 2.187495 0.000000 29 H 2.418084 2.619707 1.100227 0.000000 30 H 3.084480 2.444527 1.103301 1.769198 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7744995 0.6232674 0.5502608 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0360359191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000029 0.000104 -0.000258 Rot= 1.000000 -0.000036 -0.000024 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) = 0.661687344352E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.71D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=5.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 60 RMS=7.83D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.80D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=9.43D-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 -0.000020818 0.000003592 -0.000001557 2 6 0.000052645 -0.000043534 0.000136355 3 6 0.000009230 -0.000076152 0.000188911 4 6 0.000030161 -0.000054823 0.000106921 5 1 0.000008365 0.000007029 -0.000004544 6 1 0.000005087 -0.000004044 0.000011218 7 6 0.000001241 -0.000098347 0.000288953 8 1 -0.000013311 -0.000038031 0.000071629 9 1 0.000045943 -0.000037627 -0.000001289 10 6 0.000016218 0.000076669 -0.000193187 11 1 0.000006467 0.000006056 -0.000040406 12 1 -0.000041077 -0.000006477 -0.000003284 13 6 0.000297398 0.000148534 -0.000216203 14 1 0.000000838 0.000021607 -0.000050969 15 1 0.000063225 0.000024558 -0.000030807 16 6 0.000104776 0.000017139 -0.000001356 17 1 -0.000008301 -0.000011813 -0.000000067 18 1 0.000011431 0.000010599 0.000007725 19 6 -0.000229353 -0.000001991 -0.000055382 20 1 -0.000021567 0.000005299 -0.000012398 21 1 -0.000031389 -0.000004403 0.000001685 22 6 -0.000247933 0.000039996 -0.000146500 23 1 -0.000008633 0.000011877 -0.000023525 24 1 -0.000035778 0.000002909 -0.000020494 25 6 -0.000088289 0.000007208 -0.000040973 26 1 -0.000014935 -0.000008681 0.000000687 27 1 -0.000000887 0.000004866 -0.000008971 28 6 0.000080110 -0.000002025 0.000030032 29 1 0.000011813 -0.000004683 0.000009629 30 1 0.000017322 0.000004693 -0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297398 RMS 0.000079660 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 = 0.000000026 at pt 13 Maximum DWI gradient std dev = 0.051694741 at pt 143 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 = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 9.80937 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672963 -0.972330 -0.982537 2 6 0 1.268257 -1.010823 -0.670544 3 6 0 0.530510 0.097939 -0.449839 4 6 0 -0.859774 0.136552 -0.892448 5 1 0 -2.481062 -1.031819 -1.703072 6 1 0 0.850120 -1.872439 -1.190146 7 6 0 1.094533 1.315642 0.238347 8 1 0 0.817910 2.228875 -0.326965 9 1 0 0.608928 1.409844 1.232497 10 6 0 2.620315 1.268837 0.409868 11 1 0 2.937492 2.018633 1.157082 12 1 0 3.109790 1.553462 -0.541900 13 6 0 3.088300 -0.130298 0.828225 14 1 0 4.181377 -0.140329 0.986145 15 1 0 2.630256 -0.405078 1.797694 16 6 0 2.694381 -1.160448 -0.240887 17 1 0 3.350712 -1.052745 -1.130677 18 1 0 2.869326 -2.185763 0.141433 19 6 0 -1.914126 -1.595180 0.346988 20 1 0 -2.475739 -2.540041 0.317756 21 1 0 -0.997669 -1.774160 0.934830 22 6 0 -2.781582 -0.448522 1.003198 23 1 0 -3.822983 -0.576117 0.656482 24 1 0 -2.786719 -0.609438 2.094770 25 6 0 -2.343365 1.019762 0.722663 26 1 0 -1.581897 1.303169 1.473420 27 1 0 -3.211337 1.681753 0.883041 28 6 0 -1.744098 1.334496 -0.701792 29 1 0 -1.217595 2.300651 -0.699297 30 1 0 -2.547397 1.410576 -1.454222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.957971 0.000000 3 C 2.506897 1.349938 0.000000 4 C 1.378046 2.427803 1.459549 0.000000 5 H 1.084313 3.888952 3.452029 2.156566 0.000000 6 H 2.686865 1.089590 2.128988 2.654884 3.473688 7 C 3.792678 2.503738 1.508153 2.547208 4.697293 8 H 4.108764 3.288845 2.153738 2.740841 4.838286 9 H 3.973431 3.148953 2.134830 2.879887 4.911957 10 C 5.039232 2.862202 2.545071 3.884471 5.981771 11 H 5.897467 3.912054 3.473446 4.707657 6.844447 12 H 5.426649 3.159645 2.963058 4.229416 6.268144 13 C 5.163090 2.516782 2.868420 4.314999 6.183688 14 H 6.232273 3.462462 3.930351 5.386927 7.239802 15 H 5.154527 2.883429 3.116627 4.439655 6.226856 16 C 4.433861 1.496938 2.511879 3.839109 5.379567 17 H 5.026502 2.133096 3.121082 4.381709 5.859835 18 H 4.834058 2.145510 3.321891 4.513119 5.775850 19 C 1.487863 3.391814 3.078608 2.376290 2.200350 20 H 2.189276 4.163262 4.072551 3.352624 2.521608 21 H 2.185234 2.879987 2.785209 2.647410 3.116096 22 C 2.333785 4.418007 3.657853 2.762088 2.784681 23 H 2.732390 5.279270 4.542157 3.418726 2.752437 24 H 3.292713 4.924520 4.240215 3.632229 3.833463 25 C 2.706580 4.371282 3.237850 2.364251 3.179958 26 H 3.349316 4.251414 3.100608 2.734920 4.043609 27 H 3.590423 5.452555 4.276267 3.327139 3.819000 28 C 2.324936 3.817824 2.601230 1.501149 2.673037 29 H 3.316624 4.140791 2.823126 2.201969 3.702603 30 H 2.581737 4.586561 3.493610 2.187875 2.455936 6 7 8 9 10 6 H 0.000000 7 C 3.502027 0.000000 8 H 4.191288 1.109095 0.000000 9 H 4.086655 1.110414 1.773811 0.000000 10 C 3.944775 1.536105 2.171004 2.177677 0.000000 11 H 5.000704 2.175952 2.596001 2.408011 1.105044 12 H 4.154892 2.174076 2.398977 3.069759 1.107457 13 C 3.481138 2.532549 3.472007 2.946652 1.533497 14 H 4.339783 3.493946 4.318599 3.902066 2.180541 15 H 3.774813 2.784041 3.838812 2.774735 2.174431 16 C 2.193016 2.986670 3.875056 3.623034 2.516027 17 H 2.632184 3.545960 4.222566 4.377935 2.880365 18 H 2.438948 3.926719 4.890473 4.384998 3.473949 19 C 3.175013 4.187686 4.747803 4.022449 5.363553 20 H 3.712250 5.255420 5.831496 5.094459 6.362845 21 H 2.817713 3.795955 4.573045 3.578777 4.756597 22 C 4.475216 4.326839 4.679117 3.873198 5.699285 23 H 5.189256 5.285409 5.511174 4.890570 6.706769 24 H 5.060874 4.713423 5.187888 4.043691 5.966810 25 C 4.714022 3.484429 3.543633 3.021279 4.979758 26 H 4.805599 2.947683 3.139649 2.206612 4.334847 27 H 5.781507 4.369232 4.242440 3.845839 5.865369 28 C 4.153660 2.990325 2.739397 3.046946 4.504242 29 H 4.683061 2.682416 2.070523 2.803846 4.126068 30 H 4.731918 4.017145 3.642199 4.144978 5.495468 11 12 13 14 15 11 H 0.000000 12 H 1.769918 0.000000 13 C 2.179173 2.170888 0.000000 14 H 2.497516 2.520347 1.104471 0.000000 15 H 2.525698 3.088614 1.106878 1.770503 0.000000 16 C 3.481375 2.761971 1.536027 2.181148 2.174973 17 H 3.852006 2.682726 2.181069 2.450192 3.084458 18 H 4.325868 3.808750 2.178203 2.572705 2.443602 19 C 6.103613 5.995315 5.234666 6.299227 4.916533 20 H 7.126643 6.978103 6.084897 7.107922 5.728828 21 H 5.469932 5.488627 4.405540 5.430888 3.972500 22 C 6.230436 6.411204 5.881105 6.969796 5.470018 23 H 7.258605 7.350821 6.927776 8.022990 6.555601 24 H 6.368093 6.811681 6.029060 7.071313 5.428963 25 C 5.392023 5.623243 5.553086 6.632306 5.284199 26 H 4.586593 5.112347 4.927661 5.961246 4.556917 27 H 6.164145 6.481016 6.555300 7.614646 6.270220 28 C 5.083379 4.861455 5.276234 6.335258 5.329964 29 H 4.559652 4.394238 5.175285 6.160195 5.325588 30 H 6.105133 5.732060 6.272554 7.323735 6.378060 16 17 18 19 20 16 C 0.000000 17 H 1.110899 0.000000 18 H 1.108172 1.770233 0.000000 19 C 4.666146 5.495111 4.824153 0.000000 20 H 5.380102 6.185268 5.359695 1.099557 0.000000 21 H 3.923032 4.867769 3.968947 1.103397 1.775401 22 C 5.660455 6.521007 5.974396 1.580480 2.222121 23 H 6.604752 7.408307 6.902408 2.185867 2.405576 24 H 5.983424 6.947524 6.187986 2.188115 2.642293 25 C 5.573206 6.336613 6.146980 2.676434 3.585201 26 H 5.224443 6.054939 5.810355 3.127244 4.111542 27 H 6.649723 7.388710 7.244455 3.564885 4.322522 28 C 5.112463 5.642691 5.864038 3.116385 4.072691 29 H 5.243367 5.683378 6.126799 4.093577 5.103883 30 H 5.963101 6.400025 6.694823 3.560893 4.330406 21 22 23 24 25 21 H 0.000000 22 C 2.223586 0.000000 23 H 3.081426 1.104993 0.000000 24 H 2.429555 1.103381 1.773027 0.000000 25 C 3.108362 1.557752 2.177264 2.175668 0.000000 26 H 3.178263 2.174575 3.036704 2.344300 1.106250 27 H 4.104430 2.176511 2.350195 2.626432 1.103327 28 C 3.591578 2.676288 3.133227 3.561839 1.577102 29 H 4.395774 3.592005 4.111201 4.328693 2.220361 30 H 4.272210 3.090308 3.166882 4.090609 2.221080 26 27 28 29 30 26 H 0.000000 27 H 1.773964 0.000000 28 C 2.181476 2.187481 0.000000 29 H 2.418343 2.619511 1.100303 0.000000 30 H 3.084609 2.444822 1.103281 1.769327 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7784438 0.6220092 0.5489330 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9495702898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000035 0.000088 -0.000269 Rot= 1.000000 -0.000032 -0.000023 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) = 0.661254900305E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.84D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.46D-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 -0.000010486 0.000005733 0.000003789 2 6 0.000044563 -0.000035351 0.000123577 3 6 0.000010927 -0.000060812 0.000172637 4 6 0.000028050 -0.000042290 0.000102647 5 1 0.000008658 0.000006231 -0.000003394 6 1 0.000003878 -0.000003143 0.000010136 7 6 0.000015719 -0.000080993 0.000257549 8 1 -0.000008467 -0.000036667 0.000065590 9 1 0.000044377 -0.000032446 -0.000005266 10 6 0.000019764 0.000065899 -0.000179368 11 1 0.000005436 0.000003928 -0.000038731 12 1 -0.000037915 -0.000007733 -0.000000036 13 6 0.000266851 0.000127352 -0.000198305 14 1 -0.000002522 0.000018028 -0.000046751 15 1 0.000058016 0.000023043 -0.000031303 16 6 0.000090286 0.000010388 0.000002530 17 1 -0.000008665 -0.000012003 0.000001957 18 1 0.000009238 0.000010019 0.000007458 19 6 -0.000196158 -0.000000432 -0.000047207 20 1 -0.000017554 0.000004214 -0.000011002 21 1 -0.000027894 -0.000002838 0.000001748 22 6 -0.000227827 0.000028082 -0.000135491 23 1 -0.000007304 0.000008925 -0.000021500 24 1 -0.000032692 0.000002265 -0.000019727 25 6 -0.000100726 0.000004154 -0.000042556 26 1 -0.000016640 -0.000006792 0.000000388 27 1 -0.000003371 0.000003275 -0.000009986 28 6 0.000066255 0.000000108 0.000031583 29 1 0.000009394 -0.000004430 0.000010045 30 1 0.000016809 0.000004284 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266851 RMS 0.000071783 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 = 0.000000026 at pt 15 Maximum DWI gradient std dev = 0.057199469 at pt 95 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 9.98771 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673185 -0.972131 -0.982593 2 6 0 1.269513 -1.012114 -0.666378 3 6 0 0.530879 0.095713 -0.444024 4 6 0 -0.858576 0.135381 -0.888861 5 1 0 -2.478921 -1.029409 -1.706024 6 1 0 0.851403 -1.873745 -1.186056 7 6 0 1.094548 1.312209 0.246621 8 1 0 0.808623 2.227853 -0.310081 9 1 0 0.617445 1.397579 1.245626 10 6 0 2.621951 1.270899 0.403854 11 1 0 2.943879 2.023491 1.146186 12 1 0 3.101515 1.554494 -0.553249 13 6 0 3.097504 -0.125924 0.821405 14 1 0 4.192014 -0.132501 0.969453 15 1 0 2.649122 -0.399261 1.795788 16 6 0 2.697111 -1.160457 -0.241054 17 1 0 3.349725 -1.057699 -1.134219 18 1 0 2.872704 -2.184162 0.145364 19 6 0 -1.920727 -1.595324 0.345544 20 1 0 -2.483503 -2.539403 0.313547 21 1 0 -1.006926 -1.775731 0.937061 22 6 0 -2.789430 -0.447716 0.998495 23 1 0 -3.829349 -0.573170 0.646578 24 1 0 -2.800208 -0.609474 2.089893 25 6 0 -2.347103 1.019910 0.721156 26 1 0 -1.588010 1.301022 1.475116 27 1 0 -3.214306 1.683571 0.878826 28 6 0 -1.741790 1.334599 -0.700688 29 1 0 -1.213394 2.299798 -0.695337 30 1 0 -2.541972 1.412694 -1.456202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.959910 0.000000 3 C 2.507638 1.349927 0.000000 4 C 1.378027 2.427963 1.459465 0.000000 5 H 1.084363 3.889977 3.452164 2.156388 0.000000 6 H 2.688466 1.089628 2.128876 2.654983 3.474813 7 C 3.793353 2.503329 1.508169 2.547339 4.697412 8 H 4.105063 3.291922 2.154322 2.737330 4.833876 9 H 3.978376 3.144452 2.134775 2.885795 4.918332 10 C 5.040001 2.861229 2.544119 3.882599 5.980125 11 H 5.901079 3.912006 3.473854 4.707976 6.845587 12 H 5.419034 3.155393 2.957725 4.220051 6.256733 13 C 5.170102 2.518012 2.870191 4.317853 6.188755 14 H 6.238270 3.462755 3.931145 5.388278 7.243203 15 H 5.170099 2.888109 3.122292 4.449396 6.241522 16 C 4.436760 1.496977 2.512314 3.839499 5.380949 17 H 5.025926 2.132658 3.122918 4.381031 5.856694 18 H 4.838018 2.145423 3.321047 4.513573 5.779358 19 C 1.487815 3.397316 3.081136 2.376397 2.200175 20 H 2.189277 4.168692 4.074831 3.352707 2.521660 21 H 2.185120 2.887266 2.788287 2.647328 3.116034 22 C 2.333607 4.423276 3.660686 2.762301 2.783739 23 H 2.731742 5.283458 4.544052 3.418349 2.750736 24 H 3.292699 4.931712 4.244309 3.632866 3.832565 25 C 2.706502 4.374276 3.239531 2.364373 3.179353 26 H 3.348852 4.254648 3.102508 2.734808 4.042806 27 H 3.590638 5.455182 4.277573 3.327322 3.818703 28 C 2.324904 3.817877 2.601103 1.501199 2.672563 29 H 3.316540 4.139375 2.821991 2.201828 3.702251 30 H 2.581954 4.585950 3.493044 2.187973 2.455657 6 7 8 9 10 6 H 0.000000 7 C 3.501711 0.000000 8 H 4.194313 1.109088 0.000000 9 H 4.082814 1.110372 1.773733 0.000000 10 C 3.943531 1.536030 2.171088 2.177768 0.000000 11 H 5.000626 2.176043 2.592643 2.411214 1.105030 12 H 4.149249 2.174030 2.402061 3.071022 1.107453 13 C 3.482779 2.531883 3.472679 2.941380 1.533497 14 H 4.340257 3.493417 4.319237 3.898071 2.180488 15 H 3.781176 2.783118 3.837167 2.767494 2.174316 16 C 2.192817 2.986655 3.879664 3.616459 2.516554 17 H 2.628732 3.550915 4.234531 4.376917 2.884040 18 H 2.440225 3.923862 4.892211 4.373287 3.473778 19 C 3.179311 4.189919 4.742982 4.026157 5.371644 20 H 3.716652 5.257551 5.826983 5.097497 6.371202 21 H 2.823228 3.798456 4.569493 3.578224 4.768124 22 C 4.479004 4.329888 4.670869 3.882394 5.708789 23 H 5.192252 5.287663 5.501973 4.900682 6.714073 24 H 5.066012 4.718012 5.180150 4.052332 5.981499 25 C 4.716051 3.486486 3.532871 3.034180 4.985496 26 H 4.807464 2.950498 3.128864 2.219463 4.344224 27 H 5.783443 4.370791 4.230094 3.859877 5.870076 28 C 4.153757 2.990437 2.730400 3.059100 4.501811 29 H 4.682162 2.681271 2.059648 2.816613 4.120282 30 H 4.731664 4.016713 3.633808 4.157164 5.490538 11 12 13 14 15 11 H 0.000000 12 H 1.769996 0.000000 13 C 2.179236 2.171058 0.000000 14 H 2.497474 2.520667 1.104497 0.000000 15 H 2.525588 3.088655 1.106879 1.770453 0.000000 16 C 3.481789 2.762601 1.536031 2.180998 2.174959 17 H 3.854697 2.687505 2.180891 2.447626 3.083719 18 H 4.325627 3.810244 2.178051 2.574686 2.441261 19 C 6.115656 5.996007 5.250545 6.316226 4.941386 20 H 7.139311 6.978807 6.101675 7.126423 5.755092 21 H 5.485133 5.494607 4.425108 5.452543 3.999846 22 C 6.244959 6.412486 5.898381 6.988616 5.496896 23 H 7.271099 7.348701 6.943478 8.039944 6.581908 24 H 6.388867 6.819038 6.051932 7.097468 5.461308 25 C 5.402066 5.621149 5.564776 6.644528 5.303880 26 H 4.600888 5.115677 4.941411 5.976567 4.576798 27 H 6.173352 6.477429 6.566316 7.626264 6.289578 28 C 5.083405 4.850535 5.279078 6.336543 5.340297 29 H 4.555269 4.381107 5.173826 6.156788 5.330070 30 H 6.102463 5.717025 6.273637 7.322431 6.387963 16 17 18 19 20 16 C 0.000000 17 H 1.110949 0.000000 18 H 1.108207 1.770255 0.000000 19 C 4.675215 5.500582 4.833609 0.000000 20 H 5.389604 6.190155 5.370608 1.099557 0.000000 21 H 3.935277 4.877107 3.980593 1.103391 1.775456 22 C 5.669798 6.527615 5.983547 1.580505 2.222139 23 H 6.612675 7.412497 6.911152 2.185923 2.405885 24 H 5.996449 6.958266 6.200222 2.188182 2.642032 25 C 5.578883 6.341350 6.151747 2.676254 3.585172 26 H 5.231288 6.062459 5.814869 3.126572 4.110962 27 H 6.654883 7.392794 7.249069 3.564953 4.322860 28 C 5.112769 5.642212 5.864387 3.116259 4.072677 29 H 5.241353 5.682205 6.124448 4.093376 5.103811 30 H 5.962020 6.396765 6.694856 3.560956 4.330647 21 22 23 24 25 21 H 0.000000 22 C 2.223673 0.000000 23 H 3.081657 1.104996 0.000000 24 H 2.430028 1.103373 1.773022 0.000000 25 C 3.107781 1.557721 2.177273 2.175692 0.000000 26 H 3.177038 2.174548 3.036885 2.344647 1.106210 27 H 4.103984 2.176516 2.350552 2.626065 1.103334 28 C 3.591156 2.676082 3.132509 3.561883 1.577046 29 H 4.395143 3.591905 4.110705 4.328896 2.220329 30 H 4.272017 3.089967 3.165862 4.090310 2.221068 26 27 28 29 30 26 H 0.000000 27 H 1.773907 0.000000 28 C 2.181490 2.187453 0.000000 29 H 2.418420 2.619422 1.100381 0.000000 30 H 3.084662 2.444946 1.103264 1.769459 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824456 0.6207223 0.5475781 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8590366406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000040 0.000075 -0.000278 Rot= 1.000000 -0.000028 -0.000021 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) = 0.660867535731E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.14D-07 Max=5.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.85D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.48D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003599 0.000007352 0.000007134 2 6 0.000037799 -0.000029209 0.000112051 3 6 0.000011791 -0.000048708 0.000156081 4 6 0.000025389 -0.000032730 0.000096618 5 1 0.000008684 0.000005598 -0.000002407 6 1 0.000002939 -0.000002527 0.000009289 7 6 0.000026098 -0.000065838 0.000226498 8 1 -0.000004436 -0.000034943 0.000059285 9 1 0.000042023 -0.000027587 -0.000008575 10 6 0.000020666 0.000056832 -0.000164349 11 1 0.000004154 0.000002134 -0.000036626 12 1 -0.000034787 -0.000008511 0.000002913 13 6 0.000237029 0.000109020 -0.000179851 14 1 -0.000005634 0.000014936 -0.000042479 15 1 0.000052857 0.000021555 -0.000031549 16 6 0.000077985 0.000006007 0.000005991 17 1 -0.000008933 -0.000011703 0.000003800 18 1 0.000007557 0.000009668 0.000007019 19 6 -0.000168301 0.000000343 -0.000041250 20 1 -0.000014302 0.000003476 -0.000009842 21 1 -0.000024953 -0.000001766 0.000001479 22 6 -0.000206889 0.000018914 -0.000124057 23 1 -0.000005803 0.000006776 -0.000019370 24 1 -0.000029563 0.000001702 -0.000018952 25 6 -0.000104380 0.000001616 -0.000041350 26 1 -0.000017272 -0.000005597 -0.000000136 27 1 -0.000004417 0.000001978 -0.000010213 28 6 0.000054833 0.000001625 0.000032740 29 1 0.000007317 -0.000004286 0.000010104 30 1 0.000016148 0.000003871 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237029 RMS 0.000064309 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.062965834 at pt 95 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 10.16607 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673210 -0.971849 -0.982561 2 6 0 1.270674 -1.013345 -0.662134 3 6 0 0.531312 0.093667 -0.438157 4 6 0 -0.857335 0.134395 -0.885104 5 1 0 -2.476546 -1.026971 -1.708901 6 1 0 0.852449 -1.874963 -1.181824 7 6 0 1.094899 1.308957 0.254695 8 1 0 0.799980 2.226843 -0.293538 9 1 0 0.626386 1.385875 1.258389 10 6 0 2.623769 1.272873 0.397699 11 1 0 2.950471 2.028267 1.135060 12 1 0 3.093467 1.555256 -0.564635 13 6 0 3.106667 -0.121655 0.814502 14 1 0 4.202513 -0.124953 0.952630 15 1 0 2.667970 -0.393338 1.793745 16 6 0 2.699693 -1.160621 -0.241116 17 1 0 3.348619 -1.063070 -1.137606 18 1 0 2.875754 -2.182671 0.149549 19 6 0 -1.927111 -1.595473 0.344116 20 1 0 -2.490791 -2.538909 0.309286 21 1 0 -1.016008 -1.777072 0.939409 22 6 0 -2.797403 -0.447116 0.993677 23 1 0 -3.835740 -0.570701 0.636458 24 1 0 -2.813904 -0.609688 2.084876 25 6 0 -2.351324 1.019957 0.719585 26 1 0 -1.594950 1.299041 1.476962 27 1 0 -3.218001 1.685028 0.874234 28 6 0 -1.739598 1.334754 -0.699429 29 1 0 -1.209406 2.299036 -0.690953 30 1 0 -2.536454 1.414891 -1.458215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.961562 0.000000 3 C 2.508310 1.349925 0.000000 4 C 1.378015 2.428054 1.459370 0.000000 5 H 1.084415 3.890703 3.452221 2.156213 0.000000 6 H 2.689661 1.089668 2.128773 2.654981 3.475502 7 C 3.794114 2.502909 1.508179 2.547539 4.697604 8 H 4.101592 3.294880 2.154887 2.734042 4.829719 9 H 3.983574 3.140028 2.134739 2.891746 4.924919 10 C 5.040628 2.860228 2.543140 3.880697 5.978316 11 H 5.904527 3.911909 3.474194 4.708206 6.846540 12 H 5.411297 3.151157 2.952435 4.210746 6.245181 13 C 5.176822 2.519213 2.871928 4.320594 6.193499 14 H 6.243903 3.463002 3.931895 5.389489 7.246186 15 H 5.185402 2.892781 3.127917 4.458980 6.255882 16 C 4.439331 1.497011 2.512755 3.839823 5.381980 17 H 5.025051 2.132229 3.124818 4.380381 5.853224 18 H 4.841574 2.145328 3.320169 4.513896 5.782439 19 C 1.487765 3.402535 3.083665 2.376519 2.199989 20 H 2.189289 4.173683 4.077038 3.352804 2.521753 21 H 2.185010 2.894328 2.791335 2.647212 3.115986 22 C 2.333382 4.428496 3.663733 2.762577 2.782644 23 H 2.731058 5.287508 4.546134 3.418071 2.748872 24 H 3.292645 4.938905 4.248632 3.633538 3.831537 25 C 2.706368 4.377480 3.241600 2.364582 3.178543 26 H 3.348480 4.258481 3.105093 2.734928 4.041938 27 H 3.590691 5.458008 4.279270 3.327533 3.818020 28 C 2.324863 3.817944 2.601075 1.501241 2.672054 29 H 3.316449 4.138054 2.820932 2.201662 3.701916 30 H 2.582240 4.585226 3.492469 2.188051 2.455427 6 7 8 9 10 6 H 0.000000 7 C 3.501387 0.000000 8 H 4.197216 1.109077 0.000000 9 H 4.079070 1.110326 1.773652 0.000000 10 C 3.942251 1.535967 2.171192 2.177865 0.000000 11 H 5.000485 2.176143 2.589389 2.414384 1.105014 12 H 4.143607 2.173991 2.405121 3.072230 1.107449 13 C 3.484380 2.531253 3.473327 2.936235 1.533500 14 H 4.340663 3.492918 4.319851 3.894198 2.180436 15 H 3.787524 2.782271 3.835555 2.760483 2.174202 16 C 2.192607 2.986638 3.884143 3.609953 2.517090 17 H 2.625260 3.555878 4.246357 4.375921 2.887768 18 H 2.441516 3.920965 4.893769 4.361617 3.473595 19 C 3.183169 4.192404 4.738536 4.030468 5.379664 20 H 3.720415 5.259869 5.822797 5.101129 6.379359 21 H 2.828488 3.801096 4.566104 3.578189 4.779497 22 C 4.482519 4.333578 4.663491 3.892590 5.718624 23 H 5.194841 5.290563 5.493728 4.911778 6.721684 24 H 5.070936 4.723293 5.173289 4.062136 5.996573 25 C 4.718059 3.489426 3.523309 3.048108 4.991906 26 H 4.809699 2.954543 3.119483 2.233752 4.354662 27 H 5.785281 4.373370 4.219174 3.875098 5.875648 28 C 4.153757 2.990884 2.722136 3.071407 4.499610 29 H 4.681289 2.680360 2.049581 2.829122 4.114779 30 H 4.731194 4.016467 3.625953 4.169453 5.485662 11 12 13 14 15 11 H 0.000000 12 H 1.770071 0.000000 13 C 2.179294 2.171225 0.000000 14 H 2.497449 2.520948 1.104522 0.000000 15 H 2.525439 3.088692 1.106880 1.770403 0.000000 16 C 3.482206 2.763278 1.536036 2.180849 2.174945 17 H 3.857448 2.692402 2.180717 2.445053 3.082960 18 H 4.325369 3.811765 2.177905 2.576709 2.438907 19 C 6.127633 5.996592 5.266148 6.332851 4.966016 20 H 7.151806 6.979245 6.117998 7.144326 5.780995 21 H 5.500167 5.500394 4.444373 5.473813 4.026947 22 C 6.259837 6.414061 5.915747 7.007446 5.523884 23 H 7.283948 7.346852 6.959192 8.056809 6.608253 24 H 6.410068 6.826706 6.074964 7.123697 5.493861 25 C 5.412794 5.619743 5.576912 6.657170 5.323958 26 H 4.616223 5.120060 4.956050 5.992767 4.597497 27 H 6.183518 6.474706 6.577925 7.638469 6.309498 28 C 5.083606 4.839969 5.281987 6.337880 5.350595 29 H 4.551068 4.368510 5.172487 6.153532 5.334477 30 H 6.099808 5.702122 6.274634 7.320995 6.397731 16 17 18 19 20 16 C 0.000000 17 H 1.110998 0.000000 18 H 1.108243 1.770275 0.000000 19 C 4.683899 5.505659 4.842537 0.000000 20 H 5.398495 6.194377 5.380728 1.099555 0.000000 21 H 3.947162 4.886078 3.991766 1.103386 1.775510 22 C 5.679073 6.534168 5.992446 1.580525 2.222161 23 H 6.620425 7.416519 6.919515 2.185975 2.406194 24 H 6.009453 6.968977 6.212244 2.188245 2.641783 25 C 5.584858 6.346457 6.156631 2.676080 3.585153 26 H 5.238863 6.070784 5.819926 3.126001 4.110457 27 H 6.660393 7.397300 7.253835 3.564983 4.323152 28 C 5.113145 5.641943 5.864684 3.116148 4.072722 29 H 5.239526 5.681448 6.122146 4.093124 5.103737 30 H 5.960858 6.393526 6.694726 3.561177 4.331128 21 22 23 24 25 21 H 0.000000 22 C 2.223757 0.000000 23 H 3.081883 1.104999 0.000000 24 H 2.430496 1.103366 1.773015 0.000000 25 C 3.107212 1.557696 2.177291 2.175716 0.000000 26 H 3.175942 2.174517 3.037026 2.344921 1.106169 27 H 4.103554 2.176513 2.350841 2.625770 1.103343 28 C 3.590659 2.675934 3.131959 3.561929 1.576992 29 H 4.394330 3.591805 4.110358 4.329008 2.220278 30 H 4.271883 3.089812 3.165182 4.090157 2.221048 26 27 28 29 30 26 H 0.000000 27 H 1.773856 0.000000 28 C 2.181485 2.187415 0.000000 29 H 2.418365 2.619403 1.100460 0.000000 30 H 3.084658 2.444953 1.103249 1.769593 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7864895 0.6194165 0.5462043 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7654315005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000044 0.000064 -0.000286 Rot= 1.000000 -0.000024 -0.000020 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) = 0.660523563481E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.72D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.15D-07 Max=5.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.85D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=9.51D-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 0.000000625 0.000008485 0.000008827 2 6 0.000032098 -0.000024526 0.000101250 3 6 0.000011971 -0.000039073 0.000139201 4 6 0.000022214 -0.000025570 0.000089002 5 1 0.000008511 0.000005091 -0.000001517 6 1 0.000002218 -0.000002123 0.000008558 7 6 0.000033019 -0.000052455 0.000196084 8 1 -0.000001089 -0.000033023 0.000052918 9 1 0.000039156 -0.000023058 -0.000011404 10 6 0.000019424 0.000049077 -0.000148527 11 1 0.000002678 0.000000601 -0.000034241 12 1 -0.000031748 -0.000008966 0.000005642 13 6 0.000207731 0.000092951 -0.000160839 14 1 -0.000008651 0.000012217 -0.000038146 15 1 0.000047729 0.000020120 -0.000031631 16 6 0.000067331 0.000003414 0.000009270 17 1 -0.000009104 -0.000011061 0.000005522 18 1 0.000006242 0.000009477 0.000006461 19 6 -0.000144387 0.000000615 -0.000036992 20 1 -0.000011626 0.000003005 -0.000008867 21 1 -0.000022408 -0.000001066 0.000000974 22 6 -0.000185134 0.000011993 -0.000112135 23 1 -0.000004136 0.000005267 -0.000017137 24 1 -0.000026384 0.000001245 -0.000018190 25 6 -0.000101031 -0.000000607 -0.000037901 26 1 -0.000016989 -0.000004914 -0.000000745 27 1 -0.000004449 0.000000982 -0.000009772 28 6 0.000045347 0.000002652 0.000033373 29 1 0.000005536 -0.000004203 0.000009861 30 1 0.000015308 0.000003452 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207731 RMS 0.000057044 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 = 0.000000027 at pt 19 Maximum DWI gradient std dev = 0.069554263 at pt 95 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.34443 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673091 -0.971484 -0.982483 2 6 0 1.271750 -1.014550 -0.657778 3 6 0 0.531797 0.091758 -0.432255 4 6 0 -0.856063 0.133558 -0.881208 5 1 0 -2.473996 -1.024457 -1.711744 6 1 0 0.853290 -1.876161 -1.177377 7 6 0 1.095539 1.305880 0.262526 8 1 0 0.791933 2.225828 -0.277422 9 1 0 0.635662 1.374748 1.270736 10 6 0 2.625722 1.274793 0.391409 11 1 0 2.957179 2.033001 1.123718 12 1 0 3.085623 1.555793 -0.576042 13 6 0 3.115770 -0.117447 0.807536 14 1 0 4.212855 -0.117617 0.935714 15 1 0 2.686773 -0.387270 1.791580 16 6 0 2.702148 -1.160911 -0.241046 17 1 0 3.347404 -1.068800 -1.140813 18 1 0 2.878551 -2.181251 0.154011 19 6 0 -1.933352 -1.595643 0.342650 20 1 0 -2.497754 -2.538533 0.304898 21 1 0 -1.024993 -1.778294 0.941791 22 6 0 -2.805475 -0.446700 0.988750 23 1 0 -3.842142 -0.568577 0.626123 24 1 0 -2.827792 -0.610109 2.079713 25 6 0 -2.355866 1.019895 0.718015 26 1 0 -1.602433 1.297078 1.478955 27 1 0 -3.222161 1.686213 0.869475 28 6 0 -1.737487 1.334958 -0.697994 29 1 0 -1.205584 2.298351 -0.686176 30 1 0 -2.530871 1.417173 -1.460171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963001 0.000000 3 C 2.508938 1.349929 0.000000 4 C 1.378010 2.428098 1.459268 0.000000 5 H 1.084470 3.891215 3.452220 2.156038 0.000000 6 H 2.690543 1.089708 2.128678 2.654915 3.475885 7 C 3.794963 2.502480 1.508183 2.547786 4.697850 8 H 4.098324 3.297719 2.155435 2.730941 4.825757 9 H 3.989003 3.135685 2.134720 2.897699 4.931667 10 C 5.041144 2.859218 2.542148 3.878762 5.976364 11 H 5.907827 3.911773 3.474472 4.708336 6.847303 12 H 5.403488 3.146980 2.947219 4.201519 6.233529 13 C 5.183314 2.520387 2.873632 4.323230 6.197978 14 H 6.249234 3.463208 3.932603 5.390568 7.248819 15 H 5.200495 2.897435 3.133502 4.468416 6.269994 16 C 4.441659 1.497040 2.513198 3.840094 5.382755 17 H 5.023933 2.131808 3.126753 4.379748 5.849498 18 H 4.844853 2.145229 3.319267 4.514130 5.785238 19 C 1.487713 3.407521 3.086221 2.376661 2.199792 20 H 2.189306 4.178328 4.079217 3.352920 2.521871 21 H 2.184904 2.901199 2.794404 2.647082 3.115947 22 C 2.333121 4.433652 3.666958 2.762906 2.781429 23 H 2.730336 5.291426 4.548358 3.417852 2.746866 24 H 3.292563 4.946076 4.253168 3.634255 3.830404 25 C 2.706190 4.380796 3.243942 2.364850 3.177586 26 H 3.348141 4.262649 3.108128 2.735181 4.041003 27 H 3.590644 5.460939 4.281237 3.327769 3.817089 28 C 2.324813 3.818024 2.601118 1.501278 2.671511 29 H 3.316351 4.136823 2.819933 2.201484 3.701582 30 H 2.582567 4.584433 3.491886 2.188114 2.455215 6 7 8 9 10 6 H 0.000000 7 C 3.501055 0.000000 8 H 4.200000 1.109065 0.000000 9 H 4.075418 1.110279 1.773571 0.000000 10 C 3.940954 1.535916 2.171310 2.177969 0.000000 11 H 5.000294 2.176249 2.586246 2.417510 1.104997 12 H 4.138022 2.173956 2.408139 3.073382 1.107444 13 C 3.485939 2.530658 3.473945 2.931235 1.533505 14 H 4.341003 3.492447 4.320433 3.890464 2.180382 15 H 3.793833 2.781509 3.833989 2.753733 2.174088 16 C 2.192391 2.986609 3.888476 3.603529 2.517636 17 H 2.621788 3.560809 4.257986 4.374933 2.891532 18 H 2.442818 3.918034 4.895147 4.350030 3.473402 19 C 3.186619 4.195168 4.734481 4.035393 5.387665 20 H 3.723623 5.262420 5.818959 5.105380 6.387405 21 H 2.833443 3.803970 4.562970 3.578778 4.790822 22 C 4.485758 4.337839 4.656924 3.903666 5.728722 23 H 5.197064 5.294005 5.486324 4.923694 6.729515 24 H 5.075617 4.729240 5.167304 4.073034 6.011991 25 C 4.719993 3.493058 3.514799 3.062787 4.998787 26 H 4.812080 2.959532 3.111339 2.249101 4.365839 27 H 5.787003 4.376708 4.209455 3.891120 5.881798 28 C 4.153699 2.991568 2.714497 3.083718 4.497556 29 H 4.680469 2.679590 2.040199 2.841256 4.109473 30 H 4.730598 4.016331 3.618541 4.181696 5.480791 11 12 13 14 15 11 H 0.000000 12 H 1.770144 0.000000 13 C 2.179346 2.171388 0.000000 14 H 2.497444 2.521182 1.104547 0.000000 15 H 2.525247 3.088723 1.106882 1.770352 0.000000 16 C 3.482627 2.764011 1.536041 2.180701 2.174931 17 H 3.860252 2.697403 2.180548 2.442482 3.082182 18 H 4.325094 3.813313 2.177764 2.578761 2.436551 19 C 6.139578 5.997137 5.281554 6.349185 4.990503 20 H 7.164195 6.979517 6.134000 7.161776 5.806675 21 H 5.515139 5.506098 4.463447 5.494810 4.053924 22 C 6.274975 6.415886 5.933160 7.026241 5.550933 23 H 7.297026 7.345208 6.974882 8.073549 6.634599 24 H 6.431628 6.834665 6.098121 7.149965 5.526582 25 C 5.423968 5.618859 5.589308 6.670040 5.344237 26 H 4.632261 5.125214 4.971230 6.009497 4.618663 27 H 6.194283 6.472609 6.589871 7.650991 6.329701 28 C 5.083875 4.829703 5.284903 6.339207 5.360795 29 H 4.546947 4.356372 5.171204 6.150359 5.338753 30 H 6.097082 5.687346 6.275516 7.319404 6.407317 16 17 18 19 20 16 C 0.000000 17 H 1.111045 0.000000 18 H 1.108279 1.770294 0.000000 19 C 4.692287 5.510409 4.851075 0.000000 20 H 5.406929 6.198069 5.390276 1.099553 0.000000 21 H 3.958768 4.894739 4.002578 1.103380 1.775562 22 C 5.688269 6.540639 6.001134 1.580543 2.222186 23 H 6.628015 7.420368 6.927578 2.186025 2.406511 24 H 6.022420 6.979629 6.224080 2.188307 2.641536 25 C 5.590995 6.351785 6.161539 2.675903 3.585137 26 H 5.246859 6.079593 5.825244 3.125465 4.109978 27 H 6.666094 7.402063 7.258640 3.564990 4.323424 28 C 5.113563 5.641831 5.864934 3.116044 4.072804 29 H 5.237844 5.681030 6.119879 4.092838 5.103664 30 H 5.959637 6.390317 6.694482 3.561496 4.331764 21 22 23 24 25 21 H 0.000000 22 C 2.223840 0.000000 23 H 3.082109 1.105003 0.000000 24 H 2.430968 1.103359 1.773007 0.000000 25 C 3.106632 1.557673 2.177316 2.175740 0.000000 26 H 3.174885 2.174482 3.037151 2.345159 1.106130 27 H 4.103119 2.176505 2.351101 2.625508 1.103352 28 C 3.590109 2.675819 3.131502 3.561980 1.576940 29 H 4.393396 3.591704 4.110091 4.329069 2.220215 30 H 4.271779 3.089764 3.164689 4.090086 2.221024 26 27 28 29 30 26 H 0.000000 27 H 1.773813 0.000000 28 C 2.181464 2.187372 0.000000 29 H 2.418229 2.619417 1.100539 0.000000 30 H 3.084620 2.444896 1.103236 1.769725 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7905640 0.6181008 0.5448185 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6696889841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000046 0.000056 -0.000292 Rot= 1.000000 -0.000022 -0.000018 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) = 0.660222171670E-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=8.81D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.73D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=5.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 62 RMS=7.86D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=7.81D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.54D-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 0.000002836 0.000009278 0.000009329 2 6 0.000027174 -0.000020858 0.000090757 3 6 0.000011525 -0.000031200 0.000121955 4 6 0.000018772 -0.000020189 0.000080004 5 1 0.000008181 0.000004641 -0.000000718 6 1 0.000001678 -0.000001846 0.000007891 7 6 0.000037136 -0.000040423 0.000166447 8 1 0.000001712 -0.000031016 0.000046619 9 1 0.000035983 -0.000018837 -0.000013906 10 6 0.000016541 0.000042260 -0.000132177 11 1 0.000001058 -0.000000772 -0.000031698 12 1 -0.000028833 -0.000009234 0.000008233 13 6 0.000178713 0.000078505 -0.000141246 14 1 -0.000011518 0.000009770 -0.000033777 15 1 0.000042640 0.000018736 -0.000031589 16 6 0.000057866 0.000002096 0.000012476 17 1 -0.000009194 -0.000010166 0.000007191 18 1 0.000005169 0.000009425 0.000005821 19 6 -0.000123204 0.000000539 -0.000033949 20 1 -0.000009349 0.000002734 -0.000008006 21 1 -0.000020105 -0.000000630 0.000000256 22 6 -0.000162577 0.000006844 -0.000099675 23 1 -0.000002339 0.000004237 -0.000014789 24 1 -0.000023120 0.000000895 -0.000017438 25 6 -0.000092469 -0.000002596 -0.000032792 26 1 -0.000015992 -0.000004583 -0.000001348 27 1 -0.000003835 0.000000252 -0.000008803 28 6 0.000037262 0.000003255 0.000033364 29 1 0.000004013 -0.000004153 0.000009366 30 1 0.000014275 0.000003035 0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178713 RMS 0.000049871 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.077690576 at pt 190 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.52281 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672874 -0.971030 -0.982405 2 6 0 1.272743 -1.015762 -0.653272 3 6 0 0.532323 0.089954 -0.426328 4 6 0 -0.854766 0.132846 -0.877200 5 1 0 -2.471322 -1.021813 -1.714596 6 1 0 0.853942 -1.877399 -1.172639 7 6 0 1.096431 1.302979 0.270072 8 1 0 0.784438 2.224799 -0.261816 9 1 0 0.645204 1.364223 1.282622 10 6 0 2.627775 1.276686 0.384968 11 1 0 2.963943 2.037739 1.112136 12 1 0 3.077961 1.556128 -0.587485 13 6 0 3.124799 -0.113255 0.800527 14 1 0 4.223025 -0.110431 0.918731 15 1 0 2.705515 -0.381000 1.789316 16 6 0 2.704486 -1.161309 -0.240802 17 1 0 3.346080 -1.074864 -1.143801 18 1 0 2.881141 -2.179869 0.158811 19 6 0 -1.939515 -1.595857 0.341085 20 1 0 -2.504518 -2.538257 0.300299 21 1 0 -1.033948 -1.779499 0.944125 22 6 0 -2.813623 -0.446455 0.983713 23 1 0 -3.848542 -0.566682 0.615573 24 1 0 -2.841855 -0.610778 2.074395 25 6 0 -2.360590 1.019711 0.716513 26 1 0 -1.610212 1.294988 1.481102 27 1 0 -3.226557 1.687195 0.864746 28 6 0 -1.735429 1.335209 -0.696359 29 1 0 -1.201886 2.297735 -0.681018 30 1 0 -2.525247 1.419556 -1.461982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964285 0.000000 3 C 2.509542 1.349938 0.000000 4 C 1.378010 2.428114 1.459158 0.000000 5 H 1.084529 3.891589 3.452180 2.155858 0.000000 6 H 2.691188 1.089750 2.128590 2.654817 3.476079 7 C 3.795901 2.502042 1.508185 2.548061 4.698130 8 H 4.095235 3.300442 2.155966 2.727994 4.821932 9 H 3.994651 3.131424 2.134717 2.903623 4.938544 10 C 5.041579 2.858211 2.541152 3.876793 5.974283 11 H 5.910995 3.911610 3.474696 4.708355 6.847873 12 H 5.395640 3.142891 2.942093 4.192375 6.221793 13 C 5.189633 2.521540 2.875308 4.325768 6.202249 14 H 6.254324 3.463378 3.933271 5.391522 7.251159 15 H 5.215444 2.902067 3.139051 4.477717 6.283922 16 C 4.443812 1.497065 2.513637 3.840328 5.383355 17 H 5.022622 2.131394 3.128705 4.379126 5.845578 18 H 4.847960 2.145127 3.318347 4.514307 5.787884 19 C 1.487659 3.412309 3.088829 2.376828 2.199584 20 H 2.189328 4.182701 4.081407 3.353055 2.522004 21 H 2.184803 2.907884 2.797535 2.646959 3.115915 22 C 2.332832 4.438718 3.670328 2.763279 2.780123 23 H 2.729572 5.295206 4.550683 3.417662 2.744735 24 H 3.292464 4.953190 4.257901 3.635026 3.829190 25 C 2.705980 4.384127 3.246457 2.365155 3.176535 26 H 3.347780 4.266913 3.111408 2.735482 4.039996 27 H 3.590552 5.463887 4.283367 3.328028 3.816034 28 C 2.324753 3.818117 2.601207 1.501315 2.670936 29 H 3.316246 4.135677 2.818980 2.201300 3.701237 30 H 2.582912 4.583613 3.491297 2.188172 2.454996 6 7 8 9 10 6 H 0.000000 7 C 3.500718 0.000000 8 H 4.202673 1.109052 0.000000 9 H 4.071853 1.110232 1.773490 0.000000 10 C 3.939654 1.535873 2.171438 2.178080 0.000000 11 H 5.000061 2.176360 2.583211 2.420587 1.104981 12 H 4.132527 2.173925 2.411106 3.074482 1.107439 13 C 3.487460 2.530095 3.474531 2.926389 1.533512 14 H 4.341282 3.492002 4.320981 3.886879 2.180325 15 H 3.800093 2.780834 3.832476 2.747258 2.173973 16 C 2.192172 2.986562 3.892655 3.597191 2.518193 17 H 2.618329 3.565684 4.269390 4.373947 2.895322 18 H 2.444132 3.915074 4.896345 4.338543 3.473199 19 C 3.189675 4.198245 4.730837 4.040957 5.395698 20 H 3.726329 5.265249 5.815488 5.110289 6.395419 21 H 2.838027 3.807169 4.560178 3.580100 4.802201 22 C 4.488707 4.342617 4.651127 3.915531 5.739035 23 H 5.198946 5.297902 5.479661 4.936304 6.737497 24 H 5.080007 4.735837 5.162207 4.084986 6.027731 25 C 4.721796 3.497220 3.507216 3.077981 5.005971 26 H 4.814399 2.965228 3.104297 2.265191 4.377485 27 H 5.788587 4.380580 4.200742 3.907616 5.888285 28 C 4.153617 2.992400 2.707383 3.095904 4.495580 29 H 4.679729 2.678875 2.031386 2.852905 4.104287 30 H 4.729963 4.016236 3.611485 4.193765 5.475880 11 12 13 14 15 11 H 0.000000 12 H 1.770215 0.000000 13 C 2.179392 2.171546 0.000000 14 H 2.497464 2.521364 1.104573 0.000000 15 H 2.525006 3.088749 1.106883 1.770301 0.000000 16 C 3.483055 2.764804 1.536049 2.180556 2.174917 17 H 3.863105 2.702499 2.180383 2.439919 3.081388 18 H 4.324801 3.814889 2.177627 2.580834 2.434198 19 C 6.151539 5.997693 5.296836 6.365302 5.014933 20 H 7.176551 6.979701 6.149802 7.178902 5.832270 21 H 5.530159 5.511808 4.482428 5.515632 4.080898 22 C 6.290308 6.417925 5.950583 7.044967 5.578007 23 H 7.310235 7.343713 6.990515 8.090134 6.660917 24 H 6.453516 6.842903 6.121375 7.176242 5.559441 25 C 5.435398 5.618362 5.601800 6.682971 5.364543 26 H 4.648732 5.130908 4.986648 6.026452 4.639982 27 H 6.205350 6.470943 6.601929 7.663592 6.349940 28 C 5.084122 4.819687 5.287772 6.340471 5.370842 29 H 4.542810 4.344631 5.169918 6.147204 5.342842 30 H 6.094213 5.672683 6.276262 7.317638 6.416682 16 17 18 19 20 16 C 0.000000 17 H 1.111091 0.000000 18 H 1.108315 1.770312 0.000000 19 C 4.700444 5.514874 4.859323 0.000000 20 H 5.415026 6.201326 5.399424 1.099550 0.000000 21 H 3.970151 4.903120 4.013095 1.103374 1.775613 22 C 5.697367 6.546996 6.009619 1.580557 2.222215 23 H 6.635446 7.424031 6.935390 2.186076 2.406846 24 H 6.035324 6.990186 6.235719 2.188370 2.641285 25 C 5.597169 6.357209 6.166368 2.675714 3.585120 26 H 5.254995 6.088608 5.830552 3.124910 4.109483 27 H 6.671843 7.406942 7.263367 3.564987 4.323701 28 C 5.113999 5.641843 5.865135 3.115941 4.072906 29 H 5.236270 5.680897 6.117627 4.092535 5.103592 30 H 5.958377 6.387163 6.694166 3.561859 4.332475 21 22 23 24 25 21 H 0.000000 22 C 2.223920 0.000000 23 H 3.082339 1.105007 0.000000 24 H 2.431450 1.103352 1.772998 0.000000 25 C 3.106021 1.557651 2.177346 2.175766 0.000000 26 H 3.173783 2.174446 3.037282 2.345397 1.106093 27 H 4.102658 2.176495 2.351365 2.625248 1.103361 28 C 3.589522 2.675719 3.131071 3.562039 1.576887 29 H 4.392395 3.591602 4.109845 4.329117 2.220143 30 H 4.271682 3.089754 3.164252 4.090043 2.220996 26 27 28 29 30 26 H 0.000000 27 H 1.773779 0.000000 28 C 2.181430 2.187329 0.000000 29 H 2.418056 2.619435 1.100618 0.000000 30 H 3.084566 2.444817 1.103224 1.769855 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7946593 0.6167832 0.5434264 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5726464126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000047 0.000050 -0.000297 Rot= 1.000000 -0.000019 -0.000018 0.000002 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) = 0.659963031611E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.73D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=5.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.87D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=7.83D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.57D-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 0.000003662 0.000009776 0.000008921 2 6 0.000022815 -0.000017808 0.000080286 3 6 0.000010606 -0.000024522 0.000104384 4 6 0.000015015 -0.000016109 0.000069851 5 1 0.000007750 0.000004233 0.000000052 6 1 0.000001271 -0.000001640 0.000007213 7 6 0.000039073 -0.000029416 0.000137677 8 1 0.000004064 -0.000028935 0.000040442 9 1 0.000032635 -0.000014896 -0.000016124 10 6 0.000012552 0.000036067 -0.000115479 11 1 -0.000000660 -0.000002065 -0.000029092 12 1 -0.000026040 -0.000009395 0.000010741 13 6 0.000149940 0.000065081 -0.000121137 14 1 -0.000014320 0.000007487 -0.000029362 15 1 0.000037572 0.000017388 -0.000031488 16 6 0.000049249 0.000001646 0.000015660 17 1 -0.000009239 -0.000009109 0.000008865 18 1 0.000004250 0.000009511 0.000005103 19 6 -0.000103712 0.000000296 -0.000031700 20 1 -0.000007329 0.000002612 -0.000007217 21 1 -0.000017931 -0.000000378 -0.000000595 22 6 -0.000139242 0.000003017 -0.000086609 23 1 -0.000000429 0.000003542 -0.000012305 24 1 -0.000019756 0.000000659 -0.000016691 25 6 -0.000080353 -0.000004422 -0.000026597 26 1 -0.000014474 -0.000004448 -0.000001904 27 1 -0.000002872 -0.000000250 -0.000007461 28 6 0.000030155 0.000003577 0.000032664 29 1 0.000002675 -0.000004115 0.000008663 30 1 0.000013070 0.000002616 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149940 RMS 0.000042746 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.088427435 at pt 142 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.70118 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001335 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189210 -1.042881 -0.838979 2 6 0 1.089569 -0.846838 -0.892770 3 6 0 0.532524 0.411668 -0.594073 4 6 0 -0.828652 0.351227 -0.863654 5 1 0 -1.754183 -1.495071 -1.640245 6 1 0 0.847015 -1.404263 -1.792817 7 6 0 1.281253 1.518356 0.072458 8 1 0 1.282405 2.414141 -0.580354 9 1 0 0.747046 1.817856 0.997754 10 6 0 2.723828 1.105274 0.409609 11 1 0 3.147526 1.794487 1.161789 12 1 0 3.358849 1.200674 -0.492137 13 6 0 2.776394 -0.340723 0.924873 14 1 0 3.803540 -0.595394 1.241845 15 1 0 2.139579 -0.435094 1.825507 16 6 0 2.297921 -1.332211 -0.150829 17 1 0 3.120067 -1.523154 -0.872396 18 1 0 2.074889 -2.313558 0.315953 19 6 0 -1.496631 -1.478852 0.557784 20 1 0 -1.758485 -2.546913 0.626845 21 1 0 -0.656566 -1.308468 1.255917 22 6 0 -2.715714 -0.587677 0.964301 23 1 0 -3.605330 -0.935905 0.407141 24 1 0 -2.930777 -0.751364 2.034969 25 6 0 -2.526718 0.927446 0.714150 26 1 0 -1.841398 1.332863 1.482506 27 1 0 -3.494995 1.439847 0.850355 28 6 0 -1.953569 1.297390 -0.691985 29 1 0 -1.644407 2.355315 -0.718857 30 1 0 -2.727541 1.166191 -1.470662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287828 0.000000 3 C 2.267170 1.408317 0.000000 4 C 1.440191 2.261809 1.388930 0.000000 5 H 1.079675 3.010955 3.155813 2.206472 0.000000 6 H 2.277414 1.086112 2.198521 2.598644 2.607250 7 C 3.673396 2.561747 1.493190 2.586541 4.607382 8 H 4.257555 3.281582 2.138320 2.965204 5.062231 9 H 3.912352 3.285118 2.134784 2.845815 4.918402 10 C 4.635236 2.859674 2.508043 3.848363 5.569226 11 H 5.555269 3.928485 3.439982 4.689927 6.534473 12 H 5.083176 3.082604 2.936160 4.288910 5.893071 13 C 4.396614 2.530881 2.812160 4.083379 5.332774 14 H 5.427488 3.462000 3.883854 5.175560 6.324883 15 H 4.306940 2.942972 3.025558 4.081701 5.319433 16 C 3.566139 1.498726 2.520755 3.621815 4.320235 17 H 4.336086 2.140267 3.242896 4.371014 4.934439 18 H 3.688201 2.140825 3.260965 4.113770 4.377033 19 C 1.495167 3.031827 3.003050 2.411612 2.213126 20 H 2.175965 3.648409 3.936059 3.389010 2.499218 21 H 2.177805 2.806946 2.792001 2.697551 3.102795 22 C 2.406085 4.242175 3.738752 2.789975 2.920885 23 H 2.720642 4.872348 4.465447 3.313845 2.816239 24 H 3.373072 4.974329 4.500995 3.746552 3.929971 25 C 2.843120 4.336797 3.366962 2.388497 3.465340 26 H 3.385085 4.357017 3.285770 2.737467 4.213833 27 H 3.786085 5.411621 4.400504 3.351463 4.224602 28 C 2.466318 3.728098 2.640974 1.479909 2.955807 29 H 3.430652 4.214102 2.921021 2.168591 3.960617 30 H 2.765047 4.353914 3.459152 2.153695 2.838750 6 7 8 9 10 6 H 0.000000 7 C 3.494211 0.000000 8 H 4.029869 1.108421 0.000000 9 H 4.263723 1.109617 1.769912 0.000000 10 C 3.830259 1.537962 2.184230 2.182052 0.000000 11 H 4.924840 2.178501 2.626350 2.406191 1.104676 12 H 3.845358 2.176257 2.406638 3.069561 1.107023 13 C 3.498494 2.533423 3.476635 2.963618 1.535959 14 H 4.313291 3.492468 4.328260 3.901988 2.179603 15 H 3.962610 2.761498 3.826364 2.774907 2.172291 16 C 2.192361 3.034666 3.905243 3.694236 2.537089 17 H 2.455214 3.677603 4.354834 4.504557 2.951131 18 H 2.604112 3.920804 4.876734 4.392790 3.481136 19 C 3.320175 4.115269 4.916686 4.011976 4.950953 20 H 3.734841 5.106247 5.942760 5.046431 5.785913 21 H 3.400693 3.625831 4.581410 3.436667 4.239039 22 C 4.578378 4.605051 5.232764 4.216446 5.723842 23 H 4.988241 5.478513 6.007322 5.184131 6.650162 24 H 5.417558 5.171487 5.883132 4.604682 6.169559 25 C 4.806644 3.906608 4.288988 3.404526 5.262376 26 H 5.044518 3.431267 3.896498 2.677732 4.695124 27 H 5.824807 4.839818 5.081312 4.261401 6.243393 28 C 4.044012 3.331257 3.425072 3.227913 4.809205 29 H 4.636270 3.144227 2.930677 2.992434 4.681614 30 H 4.414574 4.309950 4.292982 4.311670 5.766849 11 12 13 14 15 11 H 0.000000 12 H 1.769955 0.000000 13 C 2.180135 2.173264 0.000000 14 H 2.479575 2.535804 1.104698 0.000000 15 H 2.535253 3.087690 1.107059 1.770628 0.000000 16 C 3.495859 2.767230 1.539194 2.179295 2.176188 17 H 3.891709 2.760588 2.178630 2.407880 3.069838 18 H 4.329205 3.827713 2.180589 2.607220 2.410718 19 C 5.713823 5.644279 4.437210 5.416664 3.989809 20 H 6.572888 6.440779 5.051853 5.926446 4.592545 21 H 4.910021 5.047281 3.582085 4.516771 2.984233 22 C 6.331768 6.497670 5.497798 6.525163 4.933439 23 H 7.322950 7.339854 6.430295 7.463514 5.938565 24 H 6.647524 7.053801 5.828614 6.782654 5.084527 25 C 5.757533 6.014123 5.456707 6.532203 4.986578 26 H 5.020490 5.564104 4.943263 5.970043 4.369382 27 H 6.659268 6.988181 6.519686 7.587100 6.017870 28 C 5.450207 5.317055 5.260246 6.361339 5.108143 29 H 5.178221 5.139763 5.432674 6.498551 5.345907 30 H 6.468459 6.164645 6.188916 7.288065 6.092430 16 17 18 19 20 16 C 0.000000 17 H 1.110424 0.000000 18 H 1.109356 1.768985 0.000000 19 C 3.862934 4.833351 3.675727 0.000000 20 H 4.305195 5.205389 3.853033 1.101857 0.000000 21 H 3.272383 4.340365 3.058527 1.105500 1.773048 22 C 5.189834 6.189096 5.133117 1.563845 2.206529 23 H 5.942791 6.871174 5.845607 2.182681 2.460580 24 H 5.696874 6.757303 5.518347 2.183595 2.565361 25 C 5.397349 6.356788 5.642469 2.622175 3.559350 26 H 5.186941 6.190196 5.476726 2.979885 3.973875 27 H 6.499581 7.450255 6.737748 3.549347 4.354271 28 C 5.028202 5.807736 5.503031 3.078674 4.068911 29 H 5.427932 6.145429 6.058248 4.043821 5.084856 30 H 5.765348 6.464133 6.193866 3.553306 4.373299 21 22 23 24 25 21 H 0.000000 22 C 2.201060 0.000000 23 H 3.091024 1.105942 0.000000 24 H 2.467655 1.104253 1.771695 0.000000 25 C 2.964842 1.547221 2.174796 2.173990 0.000000 26 H 2.903755 2.172886 3.068416 2.415774 1.106524 27 H 3.971699 2.175113 2.419259 2.554028 1.103933 28 C 3.502432 2.622522 2.987307 3.548043 1.562874 29 H 4.277717 3.555548 3.993147 4.346235 2.206987 30 H 4.224583 3.000873 2.952197 4.000971 2.206973 26 27 28 29 30 26 H 0.000000 27 H 1.773540 0.000000 28 C 2.177670 2.185201 0.000000 29 H 2.435202 2.593296 1.102501 0.000000 30 H 3.087754 2.459877 1.105705 1.775502 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7114634 0.6698542 0.5908636 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2999102576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000957 -0.016518 0.001415 Rot= 0.999978 0.006236 0.002050 0.000133 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878887258320E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-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=8.82D-03 Max=9.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=5.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.22D-05 Max=1.29D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.74D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.62D-06 Max=5.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.02D-07 Max=1.86D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.86D-07 Max=2.80D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=3.10D-08 Max=3.66D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.82D-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 0.003672423 -0.000944692 0.000423675 2 6 -0.002114164 -0.001157951 -0.000355266 3 6 -0.000546716 0.001250496 -0.000266294 4 6 0.000401518 0.000878746 0.000394021 5 1 0.000598947 -0.000174053 -0.000000761 6 1 0.000356309 0.000415941 -0.000151064 7 6 0.000224213 0.000374513 -0.000303989 8 1 0.000049459 0.000053785 0.000009229 9 1 0.000021266 0.000019895 -0.000015366 10 6 -0.000002194 -0.000153096 -0.000169141 11 1 0.000010116 -0.000024756 -0.000007993 12 1 0.000009482 -0.000023197 -0.000008134 13 6 -0.000476514 -0.000158798 -0.000202194 14 1 -0.000039792 -0.000045426 -0.000048020 15 1 -0.000011682 0.000013312 0.000002643 16 6 -0.001329957 -0.000374248 0.000192345 17 1 -0.000138033 -0.000005496 -0.000015964 18 1 -0.000046224 -0.000020832 0.000041075 19 6 -0.000086776 0.000267152 0.000141101 20 1 -0.000011461 0.000021512 -0.000006346 21 1 -0.000049742 -0.000004706 0.000068404 22 6 -0.000049509 -0.000050058 -0.000238731 23 1 0.000010300 -0.000001038 -0.000046182 24 1 -0.000040316 -0.000011995 -0.000026008 25 6 -0.000152076 -0.000008678 0.000118809 26 1 -0.000013191 -0.000009844 0.000016853 27 1 -0.000014719 -0.000007100 0.000025915 28 6 -0.000192326 -0.000080695 0.000404643 29 1 -0.000056154 0.000006215 0.000012720 30 1 0.000017513 -0.000044911 0.000010022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672423 RMS 0.000550418 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 = 0.000001165 at pt 43 Maximum DWI gradient std dev = 0.042094654 at pt 41 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 = 0.17840 NET REACTION COORDINATE UP TO THIS POINT = 0.17840 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172114 -1.047301 -0.836937 2 6 0 1.080078 -0.851495 -0.893422 3 6 0 0.529836 0.417046 -0.595451 4 6 0 -0.826485 0.355572 -0.861748 5 1 0 -1.722716 -1.506842 -1.644054 6 1 0 0.862749 -1.388109 -1.811961 7 6 0 1.282305 1.520099 0.071096 8 1 0 1.285096 2.417243 -0.579858 9 1 0 0.748256 1.819028 0.996990 10 6 0 2.723792 1.104594 0.408831 11 1 0 3.148017 1.793183 1.161400 12 1 0 3.359406 1.199486 -0.492540 13 6 0 2.774198 -0.341430 0.923901 14 1 0 3.801500 -0.597860 1.239171 15 1 0 2.138917 -0.434355 1.825773 16 6 0 2.291648 -1.333858 -0.149900 17 1 0 3.112385 -1.523119 -0.873722 18 1 0 2.072766 -2.315086 0.318307 19 6 0 -1.497024 -1.477644 0.558515 20 1 0 -1.759438 -2.545874 0.626213 21 1 0 -0.659385 -1.308954 1.260499 22 6 0 -2.715956 -0.587863 0.963227 23 1 0 -3.604840 -0.935903 0.404754 24 1 0 -2.932778 -0.751973 2.033656 25 6 0 -2.527401 0.927403 0.714702 26 1 0 -1.842110 1.332356 1.483456 27 1 0 -3.495796 1.439468 0.851767 28 6 0 -1.954455 1.297049 -0.690128 29 1 0 -1.647437 2.355813 -0.718015 30 1 0 -2.726724 1.163767 -1.470165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261393 0.000000 3 C 2.258154 1.414479 0.000000 4 C 1.445036 2.256767 1.383582 0.000000 5 H 1.079712 2.974656 3.142436 2.209937 0.000000 6 H 2.281993 1.085772 2.202115 2.607075 2.593630 7 C 3.666094 2.568200 1.492388 2.583276 4.597202 8 H 4.255236 3.290138 2.138095 2.964578 5.057459 9 H 3.907295 3.288687 2.132869 2.841904 4.913474 10 C 4.621761 2.867742 2.508934 3.844460 5.550259 11 H 5.543035 3.936114 3.440226 4.685779 6.518035 12 H 5.069648 3.092340 2.937562 4.286046 5.871810 13 C 4.378605 2.536311 2.814405 4.079126 5.307995 14 H 5.408240 3.466759 3.885827 5.171183 6.297316 15 H 4.292861 2.947740 3.029250 4.079261 5.301145 16 C 3.542850 1.501133 2.523522 3.617134 4.286903 17 H 4.310996 2.140499 3.242103 4.363980 4.896108 18 H 3.670303 2.143786 3.268048 4.114682 4.348541 19 C 1.496010 3.023514 3.004937 2.414011 2.214294 20 H 2.175196 3.639102 3.938544 3.391581 2.497008 21 H 2.174992 2.806132 2.799620 2.702314 3.099397 22 C 2.415600 4.233972 3.738246 2.791184 2.937510 23 H 2.733562 4.862185 4.463902 3.315296 2.840066 24 H 3.380453 4.967968 4.502055 3.747865 3.944569 25 C 2.853741 4.331795 3.365065 2.388577 3.483791 26 H 3.390558 4.354071 3.284170 2.735979 4.225709 27 H 3.799373 5.406738 4.398352 3.352042 4.248962 28 C 2.475800 3.723703 2.637247 1.479239 2.970771 29 H 3.438206 4.213898 2.917938 2.166930 3.972823 30 H 2.776078 4.345763 3.453679 2.152733 2.858395 6 7 8 9 10 6 H 0.000000 7 C 3.489929 0.000000 8 H 4.022084 1.108429 0.000000 9 H 4.264862 1.109886 1.769889 0.000000 10 C 3.822168 1.537724 2.184125 2.181534 0.000000 11 H 4.917718 2.178123 2.625244 2.405525 1.104755 12 H 3.830120 2.175966 2.406931 3.069306 1.107013 13 C 3.497730 2.533438 3.476923 2.962661 1.535846 14 H 4.309311 3.492348 4.328048 3.901576 2.179281 15 H 3.971318 2.762711 3.827229 2.774627 2.172135 16 C 2.192520 3.035241 3.907528 3.692981 2.538696 17 H 2.441185 3.674650 4.353366 4.500957 2.949716 18 H 2.619442 3.923594 4.880786 4.393841 3.482276 19 C 3.345998 4.116881 4.919983 4.012679 4.950318 20 H 3.763108 5.108081 5.946119 5.047611 5.785545 21 H 3.429748 3.631581 4.588296 3.440227 4.242221 22 C 4.598825 4.607113 5.236429 4.218416 5.723865 23 H 5.007760 5.479732 6.010368 5.185541 6.649453 24 H 5.440539 5.175025 5.887686 4.608116 6.171198 25 C 4.820657 3.908884 4.293092 3.406554 5.263077 26 H 5.057367 3.433945 3.900469 2.680204 4.696186 27 H 5.838455 4.842127 5.085521 4.263465 6.244327 28 C 4.050336 3.332541 3.429531 3.228541 4.809444 29 H 4.638394 3.147142 2.936429 2.994784 4.684334 30 H 4.417376 4.309846 4.296341 4.311810 5.765610 11 12 13 14 15 11 H 0.000000 12 H 1.769938 0.000000 13 C 2.180073 2.173291 0.000000 14 H 2.479954 2.534704 1.104763 0.000000 15 H 2.534088 3.087654 1.107064 1.770597 0.000000 16 C 3.497323 2.770441 1.539746 2.179648 2.176170 17 H 3.891125 2.760235 2.177661 2.407343 3.069254 18 H 4.329532 3.829508 2.180383 2.604875 2.411219 19 C 5.712984 5.644170 4.434842 5.414025 3.989294 20 H 6.572439 6.440644 5.049955 5.924062 4.592889 21 H 4.912167 5.051346 3.583140 4.517256 2.985792 22 C 6.332048 6.497992 5.495823 6.523302 4.933290 23 H 7.322670 7.339328 6.427677 7.460857 5.938147 24 H 6.649415 7.055596 5.828351 6.782732 5.085882 25 C 5.758427 6.015476 5.455332 6.531192 4.986320 26 H 5.021698 5.565787 4.942161 5.969568 4.368870 27 H 6.660424 6.989889 6.518407 7.586258 6.017466 28 C 5.450645 5.318428 5.258313 6.359551 5.107173 29 H 5.181230 5.143580 5.433403 6.499668 5.347185 30 H 6.467912 6.164252 6.185249 7.284335 6.090293 16 17 18 19 20 16 C 0.000000 17 H 1.110561 0.000000 18 H 1.109025 1.768884 0.000000 19 C 3.857014 4.827009 3.674563 0.000000 20 H 4.299143 5.199085 3.851475 1.102071 0.000000 21 H 3.270847 4.339010 3.060176 1.105838 1.772684 22 C 5.183788 6.182123 5.131382 1.562465 2.205065 23 H 5.935872 6.862975 5.843358 2.181746 2.458976 24 H 5.692199 6.752148 5.517356 2.182666 2.564313 25 C 5.392965 6.351010 5.642021 2.621130 3.558266 26 H 5.183098 6.185228 5.476099 2.978372 3.972703 27 H 6.495320 7.444615 6.737221 3.548328 4.353018 28 C 5.024232 5.801717 5.502997 3.076893 4.066798 29 H 5.427045 6.142171 6.060626 4.043210 5.083899 30 H 5.758931 6.455253 6.191621 3.550318 4.369426 21 22 23 24 25 21 H 0.000000 22 C 2.199506 0.000000 23 H 3.089850 1.105956 0.000000 24 H 2.465018 1.104428 1.771672 0.000000 25 C 2.964569 1.547046 2.174593 2.173540 0.000000 26 H 2.902596 2.172898 3.068519 2.415927 1.106613 27 H 3.970657 2.175005 2.419524 2.552698 1.103987 28 C 3.503342 2.620374 2.984729 3.546069 1.561554 29 H 4.280337 3.554369 3.990918 4.345358 2.206211 30 H 4.224307 2.998287 2.948732 3.998660 2.206636 26 27 28 29 30 26 H 0.000000 27 H 1.773466 0.000000 28 C 2.176772 2.184824 0.000000 29 H 2.435537 2.592361 1.102733 0.000000 30 H 3.087854 2.461473 1.105722 1.775264 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096364 0.6710160 0.5914997 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3398200239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000323 0.000007 -0.000224 Rot= 1.000000 -0.000063 0.000038 -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) = 0.874147989142E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.75D-03 Max=9.54D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.59D-03 Max=3.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.22D-04 Max=5.76D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.59D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.81D-05 Max=2.46D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.74D-06 Max=5.85D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.70D-07 Max=2.01D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.92D-07 Max=2.72D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=3.02D-08 Max=3.35D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.97D-09 Max=5.34D-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 0.007937367 -0.001993802 0.000928099 2 6 -0.004547857 -0.002343949 -0.000504216 3 6 -0.001131888 0.002552460 -0.000604750 4 6 0.000865261 0.001912934 0.000838702 5 1 0.001242206 -0.000414939 -0.000081710 6 1 0.000691823 0.000767761 -0.000511782 7 6 0.000475362 0.000798809 -0.000642747 8 1 0.000104424 0.000118651 0.000020882 9 1 0.000044784 0.000042055 -0.000030899 10 6 -0.000016209 -0.000309403 -0.000354511 11 1 0.000018383 -0.000050194 -0.000015038 12 1 0.000020980 -0.000045688 -0.000015481 13 6 -0.001003608 -0.000320952 -0.000442969 14 1 -0.000080148 -0.000094596 -0.000103784 15 1 -0.000023943 0.000028231 0.000008606 16 6 -0.002854784 -0.000775948 0.000414985 17 1 -0.000297965 0.000003323 -0.000046456 18 1 -0.000080661 -0.000052417 0.000087457 19 6 -0.000203517 0.000543068 0.000293677 20 1 -0.000036287 0.000042005 -0.000023243 21 1 -0.000108430 -0.000019809 0.000161711 22 6 -0.000101804 -0.000086854 -0.000490287 23 1 0.000017928 0.000000049 -0.000090644 24 1 -0.000076962 -0.000023136 -0.000050539 25 6 -0.000312647 -0.000015266 0.000254097 26 1 -0.000027231 -0.000019257 0.000036437 27 1 -0.000030727 -0.000014299 0.000054553 28 6 -0.000401525 -0.000154786 0.000858457 29 1 -0.000116372 0.000018029 0.000031305 30 1 0.000034050 -0.000092081 0.000020087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937367 RMS 0.001175454 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 = 0.000000986 at pt 69 Maximum DWI gradient std dev = 0.023407354 at pt 11 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 0.35675 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154970 -1.051609 -0.834879 2 6 0 1.070317 -0.856353 -0.894034 3 6 0 0.527255 0.422466 -0.596804 4 6 0 -0.824454 0.359799 -0.859929 5 1 0 -1.691660 -1.518161 -1.647441 6 1 0 0.879151 -1.371390 -1.830333 7 6 0 1.283337 1.521830 0.069730 8 1 0 1.287763 2.420367 -0.579310 9 1 0 0.749394 1.820109 0.996229 10 6 0 2.723752 1.103946 0.408080 11 1 0 3.148462 1.791933 1.161039 12 1 0 3.359952 1.198355 -0.492917 13 6 0 2.772062 -0.342104 0.922940 14 1 0 3.799519 -0.600242 1.236533 15 1 0 2.138302 -0.433643 1.826027 16 6 0 2.285513 -1.335496 -0.148989 17 1 0 3.104788 -1.522884 -0.875105 18 1 0 2.070921 -2.316606 0.320614 19 6 0 -1.497482 -1.476499 0.559142 20 1 0 -1.760470 -2.544875 0.625484 21 1 0 -0.662138 -1.309568 1.264822 22 6 0 -2.716165 -0.588042 0.962191 23 1 0 -3.604408 -0.935875 0.402531 24 1 0 -2.934638 -0.752542 2.032408 25 6 0 -2.528060 0.927377 0.715245 26 1 0 -1.842795 1.331882 1.484385 27 1 0 -3.496575 1.439102 0.853162 28 6 0 -1.955323 1.296731 -0.688293 29 1 0 -1.650324 2.356294 -0.717180 30 1 0 -2.725925 1.161507 -1.469671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234621 0.000000 3 C 2.249324 1.420789 0.000000 4 C 1.449808 2.251743 1.378506 0.000000 5 H 1.079798 2.938390 3.129450 2.213358 0.000000 6 H 2.287102 1.085571 2.205299 2.615525 2.581484 7 C 3.658722 2.574872 1.491485 2.580186 4.587028 8 H 4.252867 3.298973 2.137823 2.964143 5.052709 9 H 3.902093 3.292345 2.130846 2.838102 4.908338 10 C 4.608237 2.876129 2.509742 3.840751 5.531408 11 H 5.530728 3.944037 3.440375 4.681814 6.501620 12 H 5.056066 3.102442 2.938872 4.283355 5.850741 13 C 4.360609 2.542003 2.816620 4.075073 5.283445 14 H 5.389012 3.471808 3.887772 5.167007 6.270003 15 H 4.278779 2.952627 3.032904 4.076988 5.282970 16 C 3.519654 1.503786 2.526350 3.612666 4.254014 17 H 4.285937 2.140956 3.241221 4.357025 4.858234 18 H 3.652637 2.146839 3.275222 4.115826 4.320622 19 C 1.497044 3.014945 3.006965 2.416345 2.215502 20 H 2.174657 3.629518 3.941166 3.394070 2.495008 21 H 2.172135 2.804900 2.807177 2.706972 3.095917 22 C 2.425219 4.225519 3.737828 2.792328 2.953797 23 H 2.746694 4.851852 4.462555 3.316734 2.863573 24 H 3.387919 4.961301 4.503121 3.749106 3.958845 25 C 2.864375 4.326637 3.363235 2.388637 3.501786 26 H 3.396045 4.351031 3.282609 2.734552 4.237207 27 H 3.812642 5.401695 4.396266 3.352582 4.272720 28 C 2.485308 3.719220 2.633610 1.478569 2.985481 29 H 3.445726 4.213581 2.914795 2.165278 3.984782 30 H 2.787246 4.337576 3.448370 2.151769 2.877833 6 7 8 9 10 6 H 0.000000 7 C 3.484871 0.000000 8 H 4.013657 1.108441 0.000000 9 H 4.265203 1.110165 1.769879 0.000000 10 C 3.813179 1.537499 2.184025 2.181031 0.000000 11 H 4.909653 2.177752 2.624108 2.404888 1.104831 12 H 3.814007 2.175670 2.407227 3.069063 1.107005 13 C 3.496149 2.533479 3.477232 2.961709 1.535733 14 H 4.304520 3.492247 4.327850 3.901168 2.178960 15 H 3.979171 2.763950 3.828111 2.774352 2.171982 16 C 2.192273 3.035870 3.909883 3.691752 2.540326 17 H 2.426700 3.671604 4.351816 4.497263 2.948218 18 H 2.634450 3.926426 4.884886 4.394918 3.483391 19 C 3.371798 4.118550 4.923335 4.013368 4.949781 20 H 3.791530 5.109962 5.949528 5.048758 5.785275 21 H 3.458233 3.637297 4.595144 3.443754 4.245386 22 C 4.619321 4.609128 5.240056 4.220242 5.723858 23 H 5.027689 5.480978 6.013460 5.186860 6.648797 24 H 5.463399 5.178435 5.892121 4.611322 6.172711 25 C 4.834602 3.911113 4.297137 3.408463 5.263748 26 H 5.069914 3.436573 3.904360 2.682556 4.697206 27 H 5.852093 4.844395 5.089670 4.265429 6.245229 28 C 4.056768 3.333795 3.433954 3.229091 4.809672 29 H 4.640364 3.149908 2.942017 2.996983 4.686910 30 H 4.420657 4.309729 4.299669 4.311874 5.764394 11 12 13 14 15 11 H 0.000000 12 H 1.769925 0.000000 13 C 2.180018 2.173311 0.000000 14 H 2.480338 2.533608 1.104828 0.000000 15 H 2.532947 3.087612 1.107066 1.770565 0.000000 16 C 3.498809 2.773645 1.540321 2.180019 2.176165 17 H 3.890475 2.759768 2.176675 2.406852 3.068656 18 H 4.329838 3.831239 2.180150 2.602473 2.411712 19 C 5.712243 5.644142 4.432630 5.411553 3.988919 20 H 6.572088 6.440599 5.048220 5.921863 4.593368 21 H 4.914341 5.055347 3.584215 4.517779 2.987417 22 C 6.332272 6.498288 5.493875 6.521468 4.933143 23 H 7.322399 7.338874 6.425166 7.458307 5.937786 24 H 6.651146 7.057275 5.828019 6.782734 5.087142 25 C 5.759261 6.016790 5.453990 6.530208 4.986095 26 H 5.022833 5.567417 4.941088 5.969107 4.368402 27 H 6.661516 6.991556 6.517160 7.585439 6.017099 28 C 5.451044 5.319774 5.256427 6.357804 5.106248 29 H 5.184067 5.147230 5.434044 6.500684 5.348396 30 H 6.467340 6.163870 6.181690 7.280708 6.088253 16 17 18 19 20 16 C 0.000000 17 H 1.110662 0.000000 18 H 1.108672 1.768791 0.000000 19 C 3.851283 4.820799 3.673714 0.000000 20 H 4.293296 5.192973 3.850274 1.102266 0.000000 21 H 3.269278 4.337571 3.061905 1.106187 1.772307 22 C 5.177856 6.175199 5.129888 1.561087 2.203616 23 H 5.929169 6.854943 5.841446 2.180811 2.457376 24 H 5.687557 6.746979 5.516535 2.181753 2.563311 25 C 5.388689 6.345231 5.641789 2.620130 3.557216 26 H 5.179358 6.180247 5.475674 2.976965 3.971616 27 H 6.491166 7.438969 6.736910 3.547330 4.351778 28 C 5.020375 5.795675 5.503158 3.075145 4.064716 29 H 5.426137 6.138733 6.063058 4.042606 5.082946 30 H 5.752715 6.446446 6.189679 3.547426 4.365667 21 22 23 24 25 21 H 0.000000 22 C 2.198002 0.000000 23 H 3.088712 1.105976 0.000000 24 H 2.462463 1.104606 1.771638 0.000000 25 C 2.964392 1.546887 2.174402 2.173098 0.000000 26 H 2.901623 2.172917 3.068616 2.416045 1.106701 27 H 3.969721 2.174911 2.419754 2.551411 1.104041 28 C 3.504252 2.618272 2.982266 3.544121 1.560246 29 H 4.282918 3.553226 3.988806 4.344486 2.205462 30 H 4.224083 2.995826 2.945486 3.996462 2.206315 26 27 28 29 30 26 H 0.000000 27 H 1.773394 0.000000 28 C 2.175874 2.184447 0.000000 29 H 2.435848 2.591497 1.102965 0.000000 30 H 3.087943 2.463030 1.105742 1.775014 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7078072 0.6721654 0.5921194 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3787509582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000331 0.000022 -0.000213 Rot= 1.000000 -0.000064 0.000038 -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) = 0.865788868147E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=9.03D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.55D-03 Max=3.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.24D-04 Max=6.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.95D-05 Max=1.54D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.85D-05 Max=2.42D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.79D-06 Max=5.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.83D-07 Max=1.99D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.88D-07 Max=2.44D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=2.86D-08 Max=3.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.62D-09 Max=5.41D-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 0.012568632 -0.003064721 0.001486483 2 6 -0.007309762 -0.003693112 -0.000621292 3 6 -0.001705168 0.003973109 -0.000961837 4 6 0.001297166 0.002964421 0.001270181 5 1 0.001915197 -0.000649271 -0.000143528 6 1 0.001068388 0.001152937 -0.000883580 7 6 0.000742524 0.001259384 -0.001007858 8 1 0.000163673 0.000190415 0.000035638 9 1 0.000067835 0.000063115 -0.000047391 10 6 -0.000031736 -0.000464457 -0.000540345 11 1 0.000026041 -0.000075880 -0.000021631 12 1 0.000033079 -0.000068232 -0.000022480 13 6 -0.001545588 -0.000483474 -0.000697178 14 1 -0.000121992 -0.000144398 -0.000161951 15 1 -0.000035659 0.000043147 0.000013896 16 6 -0.004438063 -0.001204674 0.000646187 17 1 -0.000466949 0.000019839 -0.000081608 18 1 -0.000107897 -0.000086874 0.000136845 19 6 -0.000347677 0.000805921 0.000402776 20 1 -0.000065190 0.000062606 -0.000045934 21 1 -0.000169249 -0.000041370 0.000250995 22 6 -0.000139412 -0.000127950 -0.000749913 23 1 0.000024577 0.000002093 -0.000132676 24 1 -0.000110754 -0.000034374 -0.000075490 25 6 -0.000475423 -0.000015946 0.000396284 26 1 -0.000041451 -0.000028375 0.000056596 27 1 -0.000047184 -0.000021976 0.000084921 28 6 -0.000623219 -0.000225390 0.001332082 29 1 -0.000174887 0.000028880 0.000050661 30 1 0.000050150 -0.000135392 0.000031146 ------------------------------------------------------------------- Cartesian Forces: Max 0.012568632 RMS 0.001853485 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 = 0.000000549 at pt 70 Maximum DWI gradient std dev = 0.012651746 at pt 23 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 0.53511 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137723 -1.055782 -0.832794 2 6 0 1.060279 -0.861330 -0.894594 3 6 0 0.524845 0.427897 -0.598136 4 6 0 -0.822595 0.363886 -0.858201 5 1 0 -1.661005 -1.529021 -1.650384 6 1 0 0.895918 -1.354284 -1.847730 7 6 0 1.284361 1.523562 0.068359 8 1 0 1.290422 2.423519 -0.578722 9 1 0 0.750476 1.821129 0.995464 10 6 0 2.723709 1.103324 0.407351 11 1 0 3.148876 1.790717 1.160704 12 1 0 3.360495 1.197267 -0.493272 13 6 0 2.769961 -0.342756 0.921982 14 1 0 3.797573 -0.602570 1.233909 15 1 0 2.137720 -0.432951 1.826267 16 6 0 2.279462 -1.337127 -0.148096 17 1 0 3.097214 -1.522473 -0.876549 18 1 0 2.069272 -2.318114 0.322873 19 6 0 -1.497963 -1.475423 0.559669 20 1 0 -1.761580 -2.543911 0.624632 21 1 0 -0.664850 -1.310324 1.268961 22 6 0 -2.716340 -0.588216 0.961172 23 1 0 -3.604018 -0.935828 0.400432 24 1 0 -2.936365 -0.753098 2.031198 25 6 0 -2.528700 0.927360 0.715785 26 1 0 -1.843462 1.331432 1.485301 27 1 0 -3.497337 1.438744 0.854543 28 6 0 -1.956183 1.296433 -0.686487 29 1 0 -1.653089 2.356756 -0.716351 30 1 0 -2.725171 1.159393 -1.469170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207452 0.000000 3 C 2.240647 1.427124 0.000000 4 C 1.454444 2.246707 1.373800 0.000000 5 H 1.079923 2.902140 3.116840 2.216660 0.000000 6 H 2.292356 1.085581 2.208019 2.623845 2.570474 7 C 3.651243 2.581705 1.490490 2.577329 4.576846 8 H 4.250408 3.308016 2.137520 2.963956 5.047965 9 H 3.896722 3.296041 2.128748 2.834464 4.902985 10 C 4.594600 2.884775 2.510420 3.837273 5.512643 11 H 5.518289 3.952194 3.440397 4.678077 6.485201 12 H 5.042367 3.112856 2.940041 4.280881 5.829839 13 C 4.342538 2.547917 2.818725 4.071223 5.259064 14 H 5.369712 3.477105 3.889601 5.163033 6.242878 15 H 4.264628 2.957613 3.036471 4.074897 5.264863 16 C 3.496443 1.506668 2.529135 3.608386 4.221489 17 H 4.260799 2.141621 3.240145 4.350125 4.820738 18 H 3.635088 2.150003 3.282391 4.117154 4.293178 19 C 1.498274 3.006093 3.009135 2.418582 2.216707 20 H 2.174354 3.619670 3.943925 3.396435 2.493153 21 H 2.169280 2.803326 2.814754 2.711583 3.092366 22 C 2.434946 4.216789 3.737540 2.793365 2.969692 23 H 2.760045 4.841313 4.461434 3.318091 2.886698 24 H 3.395464 4.954304 4.504234 3.750241 3.972738 25 C 2.875025 4.321285 3.361546 2.388668 3.519298 26 H 3.401532 4.347852 3.281153 2.733188 4.248294 27 H 3.825904 5.396451 4.394318 3.353067 4.295858 28 C 2.494834 3.714605 2.630144 1.477887 2.999903 29 H 3.453197 4.213100 2.911677 2.163648 3.996466 30 H 2.798565 4.329329 3.443311 2.150793 2.897043 6 7 8 9 10 6 H 0.000000 7 C 3.479121 0.000000 8 H 4.004723 1.108455 0.000000 9 H 4.264758 1.110452 1.769881 0.000000 10 C 3.803426 1.537283 2.183934 2.180543 0.000000 11 H 4.900767 2.177385 2.622954 2.404277 1.104905 12 H 3.797250 2.175370 2.407529 3.068834 1.106998 13 C 3.493784 2.533540 3.477560 2.960763 1.535620 14 H 4.298973 3.492160 4.327661 3.900766 2.178636 15 H 3.986123 2.765214 3.829009 2.774087 2.171830 16 C 2.191630 3.036547 3.912300 3.690543 2.541983 17 H 2.411883 3.668462 4.350178 4.493472 2.946645 18 H 2.649008 3.929292 4.889025 4.396014 3.484489 19 C 3.397192 4.120270 4.926741 4.014057 4.949308 20 H 3.819696 5.111901 5.952994 5.049903 5.785097 21 H 3.485928 3.643045 4.602022 3.447310 4.248576 22 C 4.639526 4.611109 5.243659 4.221959 5.723824 23 H 5.047650 5.482255 6.016602 5.188111 6.648182 24 H 5.485791 5.181741 5.896465 4.614346 6.174108 25 C 4.848250 3.913317 4.301155 3.410285 5.264399 26 H 5.081965 3.439173 3.908206 2.684820 4.698197 27 H 5.865490 4.846639 5.093787 4.267317 6.246110 28 C 4.063160 3.335042 3.438369 3.229593 4.809902 29 H 4.642119 3.152553 2.947483 2.999055 4.689366 30 H 4.424271 4.309636 4.303011 4.311896 5.763226 11 12 13 14 15 11 H 0.000000 12 H 1.769916 0.000000 13 C 2.179970 2.173326 0.000000 14 H 2.480724 2.532510 1.104892 0.000000 15 H 2.531819 3.087564 1.107067 1.770528 0.000000 16 C 3.500321 2.776856 1.540919 2.180406 2.176174 17 H 3.889768 2.759203 2.175670 2.406399 3.068045 18 H 4.330127 3.832917 2.179894 2.600020 2.412202 19 C 5.711569 5.644163 4.430506 5.409175 3.988635 20 H 6.571830 6.440635 5.046620 5.919814 4.593977 21 H 4.916572 5.059336 3.585319 4.518336 2.989109 22 C 6.332448 6.498560 5.491930 6.519636 4.932991 23 H 7.322133 7.338477 6.422723 7.455823 5.937462 24 H 6.652737 7.058847 5.827598 6.782643 5.088303 25 C 5.760053 6.018081 5.452662 6.529232 4.985890 26 H 5.023917 5.569014 4.940031 5.968654 4.367965 27 H 6.662564 6.993195 6.515928 7.584628 6.016756 28 C 5.451427 5.321112 5.254574 6.356086 5.105364 29 H 5.186771 5.150748 5.434599 6.501602 5.349542 30 H 6.466780 6.163534 6.178231 7.277179 6.086311 16 17 18 19 20 16 C 0.000000 17 H 1.110728 0.000000 18 H 1.108299 1.768706 0.000000 19 C 3.845646 4.814623 3.673060 0.000000 20 H 4.287593 5.186980 3.849347 1.102443 0.000000 21 H 3.267682 4.336052 3.063682 1.106540 1.771924 22 C 5.171980 6.168263 5.128553 1.559738 2.202173 23 H 5.922606 6.846996 5.839773 2.179905 2.455764 24 H 5.682892 6.741736 5.515800 2.180860 2.562334 25 C 5.384479 6.339410 5.641705 2.619190 3.556192 26 H 5.175683 6.175224 5.475392 2.975668 3.970609 27 H 6.487075 7.433275 6.736749 3.546380 4.350546 28 C 5.016591 5.789574 5.503457 3.073443 4.062652 29 H 5.425185 6.135100 6.065506 4.042015 5.081982 30 H 5.746668 6.437684 6.187985 3.544642 4.361992 21 22 23 24 25 21 H 0.000000 22 C 2.196539 0.000000 23 H 3.087604 1.106000 0.000000 24 H 2.459935 1.104787 1.771595 0.000000 25 C 2.964316 1.546736 2.174218 2.172657 0.000000 26 H 2.900828 2.172942 3.068708 2.416134 1.106788 27 H 3.968891 2.174832 2.419956 2.550172 1.104094 28 C 3.505210 2.616203 2.979889 3.542195 1.558960 29 H 4.285505 3.552104 3.986783 4.343618 2.204741 30 H 4.223954 2.993456 2.942403 3.994346 2.206008 26 27 28 29 30 26 H 0.000000 27 H 1.773323 0.000000 28 C 2.174993 2.184074 0.000000 29 H 2.436145 2.590695 1.103197 0.000000 30 H 3.088027 2.464532 1.105765 1.774761 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059962 0.6733092 0.5927278 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4181172578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000335 0.000033 -0.000200 Rot= 1.000000 -0.000065 0.000037 -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) = 0.853646859508E-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=8.57D-03 Max=8.44D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.29D-04 Max=6.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.22D-05 Max=1.57D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.50D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.77D-06 Max=5.83D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.53D-07 Max=1.87D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.76D-07 Max=2.07D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 26 RMS=2.61D-08 Max=2.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.11D-09 Max=5.15D-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 0.017351539 -0.004066730 0.002083012 2 6 -0.010254242 -0.005072640 -0.000710125 3 6 -0.002173664 0.005415830 -0.001308461 4 6 0.001634448 0.003941863 0.001659529 5 1 0.002579452 -0.000867223 -0.000184226 6 1 0.001452171 0.001550214 -0.001211670 7 6 0.001020479 0.001739702 -0.001380516 8 1 0.000224594 0.000264638 0.000051357 9 1 0.000089788 0.000083862 -0.000064685 10 6 -0.000043675 -0.000615681 -0.000723407 11 1 0.000033864 -0.000101828 -0.000027613 12 1 0.000045656 -0.000090697 -0.000029141 13 6 -0.002096316 -0.000647102 -0.000960322 14 1 -0.000164699 -0.000194745 -0.000221627 15 1 -0.000047162 0.000057712 0.000018619 16 6 -0.006035415 -0.001641224 0.000871070 17 1 -0.000640081 0.000040177 -0.000118900 18 1 -0.000134723 -0.000120941 0.000185147 19 6 -0.000471385 0.001037619 0.000466297 20 1 -0.000096183 0.000082281 -0.000075287 21 1 -0.000229520 -0.000069089 0.000336836 22 6 -0.000158762 -0.000171934 -0.001022580 23 1 0.000030984 0.000004462 -0.000173405 24 1 -0.000140671 -0.000047204 -0.000101264 25 6 -0.000636234 -0.000015985 0.000544976 26 1 -0.000055583 -0.000037126 0.000076957 27 1 -0.000063478 -0.000029662 0.000115303 28 6 -0.000853504 -0.000292986 0.001791217 29 1 -0.000230025 0.000038466 0.000069495 30 1 0.000062346 -0.000174027 0.000043413 ------------------------------------------------------------------- Cartesian Forces: Max 0.017351539 RMS 0.002548381 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 = 0.000000344 at pt 25 Maximum DWI gradient std dev = 0.008654626 at pt 12 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 0.71347 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120327 -1.059799 -0.830665 2 6 0 1.049971 -0.866342 -0.895098 3 6 0 0.522656 0.433313 -0.599445 4 6 0 -0.820933 0.367811 -0.856565 5 1 0 -1.630741 -1.539441 -1.652866 6 1 0 0.912771 -1.336954 -1.863974 7 6 0 1.285390 1.525311 0.066984 8 1 0 1.293092 2.426699 -0.578112 9 1 0 0.751525 1.822124 0.994692 10 6 0 2.723669 1.102717 0.406635 11 1 0 3.149279 1.789512 1.160388 12 1 0 3.361044 1.196198 -0.493613 13 6 0 2.767869 -0.343400 0.921016 14 1 0 3.795632 -0.604881 1.231273 15 1 0 2.137155 -0.432273 1.826495 16 6 0 2.273438 -1.338757 -0.147223 17 1 0 3.089606 -1.521944 -0.878043 18 1 0 2.067702 -2.319604 0.325083 19 6 0 -1.498419 -1.474414 0.560107 20 1 0 -1.762752 -2.542973 0.623640 21 1 0 -0.667540 -1.311221 1.272996 22 6 0 -2.716481 -0.588390 0.960144 23 1 0 -3.603649 -0.935768 0.398401 24 1 0 -2.937977 -0.753671 2.029994 25 6 0 -2.529330 0.927346 0.716332 26 1 0 -1.844118 1.330998 1.486213 27 1 0 -3.498087 1.438391 0.855911 28 6 0 -1.957045 1.296145 -0.684717 29 1 0 -1.655758 2.357195 -0.715530 30 1 0 -2.724495 1.157398 -1.468651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.179856 0.000000 3 C 2.232093 1.433379 0.000000 4 C 1.458896 2.241629 1.369538 0.000000 5 H 1.080089 2.865918 3.104605 2.219796 0.000000 6 H 2.297396 1.085827 2.210219 2.631886 2.560277 7 C 3.643631 2.588634 1.489413 2.574752 4.566663 8 H 4.247829 3.317184 2.137198 2.964062 5.043230 9 H 3.891175 3.299732 2.126606 2.831043 4.897436 10 C 4.580796 2.893608 2.510928 3.834054 5.493945 11 H 5.505670 3.960515 3.440267 4.674604 6.468765 12 H 5.028500 3.123511 2.941027 4.278656 5.809088 13 C 4.324313 2.553999 2.820650 4.067569 5.234802 14 H 5.350251 3.482595 3.891240 5.159251 6.215881 15 H 4.250350 2.962677 3.039907 4.072988 5.246791 16 C 3.473118 1.509756 2.531792 3.604257 4.189253 17 H 4.235488 2.142479 3.238808 4.343265 4.783547 18 H 3.617512 2.153275 3.289449 4.118581 4.266077 19 C 1.499702 2.996943 3.011433 2.420690 2.217879 20 H 2.174285 3.609580 3.946809 3.398630 2.491381 21 H 2.166476 2.801498 2.822410 2.716193 3.088771 22 C 2.444776 4.207772 3.737406 2.794254 2.985155 23 H 2.773603 4.830542 4.460546 3.319301 2.909379 24 H 3.403077 4.946978 4.505426 3.751242 3.986196 25 C 2.885694 4.315717 3.360053 2.388661 3.536326 26 H 3.407009 4.344502 3.279852 2.731894 4.258963 27 H 3.839171 5.390979 4.392564 3.353486 4.318383 28 C 2.504371 3.709819 2.626912 1.477189 3.014024 29 H 3.460606 4.212411 2.908657 2.162053 4.007867 30 H 2.810044 4.321004 3.438576 2.149801 2.916021 6 7 8 9 10 6 H 0.000000 7 C 3.472752 0.000000 8 H 3.995394 1.108471 0.000000 9 H 4.263537 1.110745 1.769893 0.000000 10 C 3.793022 1.537073 2.183852 2.180071 0.000000 11 H 4.891168 2.177020 2.621797 2.403694 1.104977 12 H 3.780052 2.175068 2.407841 3.068620 1.106993 13 C 3.490660 2.533613 3.477902 2.959825 1.535511 14 H 4.292711 3.492077 4.327477 3.900374 2.178307 15 H 3.992133 2.766499 3.829922 2.773837 2.171680 16 C 2.190583 3.037270 3.914767 3.689357 2.543670 17 H 2.396851 3.665246 4.348471 4.489605 2.945021 18 H 2.662976 3.932175 4.893177 4.397114 3.485574 19 C 3.421827 4.122029 4.930189 4.014758 4.948857 20 H 3.847223 5.113900 5.956512 5.051074 5.784991 21 H 3.512638 3.648879 4.608983 3.450949 4.251820 22 C 4.659126 4.613074 5.247254 4.223605 5.723762 23 H 5.067281 5.483562 6.019787 5.189323 6.647589 24 H 5.507401 5.184979 5.900756 4.617250 6.175411 25 C 4.861387 3.915521 4.305178 3.412055 5.265042 26 H 5.093344 3.441772 3.912044 2.687035 4.699178 27 H 5.878433 4.848878 5.097899 4.269159 6.246981 28 C 4.069361 3.336309 3.442806 3.230081 4.810151 29 H 4.643598 3.155109 2.952869 3.001029 4.691732 30 H 4.428067 4.309607 4.306413 4.311918 5.762133 11 12 13 14 15 11 H 0.000000 12 H 1.769911 0.000000 13 C 2.179928 2.173337 0.000000 14 H 2.481112 2.531400 1.104956 0.000000 15 H 2.530696 3.087511 1.107064 1.770488 0.000000 16 C 3.501858 2.780085 1.541535 2.180802 2.176200 17 H 3.889023 2.758580 2.174647 2.405969 3.067420 18 H 4.330402 3.834562 2.179622 2.597536 2.412691 19 C 5.710924 5.644190 4.428393 5.406803 3.988382 20 H 6.571650 6.440725 5.045105 5.917858 4.594692 21 H 4.918875 5.063353 3.586447 4.518911 2.990857 22 C 6.332588 6.498806 5.489959 6.517776 4.932821 23 H 7.321872 7.338114 6.420301 7.453356 5.937153 24 H 6.654223 7.060329 5.827078 6.782447 5.089369 25 C 5.760826 6.019365 5.451331 6.528248 4.985690 26 H 5.024979 5.570601 4.938976 5.968199 4.367545 27 H 6.663593 6.994823 6.514693 7.583811 6.016425 28 C 5.451823 5.322460 5.252742 6.354385 5.104517 29 H 5.189385 5.154169 5.435069 6.502430 5.350628 30 H 6.466269 6.163277 6.174866 7.273739 6.084462 16 17 18 19 20 16 C 0.000000 17 H 1.110759 0.000000 18 H 1.107909 1.768632 0.000000 19 C 3.840002 4.808378 3.672438 0.000000 20 H 4.281961 5.181015 3.848559 1.102600 0.000000 21 H 3.266057 4.334456 3.065441 1.106889 1.771544 22 C 5.166101 6.161258 5.127262 1.558443 2.200734 23 H 5.916101 6.839047 5.838202 2.179055 2.454127 24 H 5.678155 6.736369 5.515043 2.179992 2.561365 25 C 5.380290 6.333521 5.641672 2.618327 3.555186 26 H 5.172037 6.170138 5.475167 2.974478 3.969673 27 H 6.483003 7.427508 6.736640 3.545505 4.349321 28 C 5.012843 5.783397 5.503811 3.071795 4.060588 29 H 5.424169 6.131281 6.067906 4.041440 5.080992 30 H 5.740757 6.428955 6.186452 3.541972 4.358369 21 22 23 24 25 21 H 0.000000 22 C 2.195113 0.000000 23 H 3.086522 1.106026 0.000000 24 H 2.457396 1.104969 1.771545 0.000000 25 C 2.964341 1.546585 2.174036 2.172215 0.000000 26 H 2.900192 2.172974 3.068797 2.416210 1.106873 27 H 3.968163 2.174767 2.420142 2.548986 1.104147 28 C 3.506255 2.614151 2.977564 3.540287 1.557710 29 H 4.288133 3.550985 3.984813 4.342750 2.204048 30 H 4.223952 2.991135 2.939412 3.992277 2.205712 26 27 28 29 30 26 H 0.000000 27 H 1.773254 0.000000 28 C 2.174145 2.183708 0.000000 29 H 2.436439 2.589943 1.103427 0.000000 30 H 3.088110 2.465966 1.105795 1.774515 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042248 0.6744543 0.5933303 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4593630652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000333 0.000042 -0.000186 Rot= 1.000000 -0.000065 0.000037 -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) = 0.837768525632E-01 A.U. after 15 cycles NFock= 14 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=8.57D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=3.11D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.27D-04 Max=6.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.25D-05 Max=1.58D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.81D-05 Max=2.51D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.67D-06 Max=5.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.97D-07 Max=1.70D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=1.62D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 23 RMS=2.31D-08 Max=2.56D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=4.60D-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 0.022068476 -0.004930327 0.002695825 2 6 -0.013219708 -0.006342808 -0.000758643 3 6 -0.002475131 0.006780037 -0.001624294 4 6 0.001840925 0.004775540 0.001985092 5 1 0.003199639 -0.001057187 -0.000199885 6 1 0.001802144 0.001927280 -0.001462660 7 6 0.001303711 0.002224633 -0.001740358 8 1 0.000284831 0.000337240 0.000065915 9 1 0.000110744 0.000105463 -0.000082233 10 6 -0.000048313 -0.000761348 -0.000900600 11 1 0.000042577 -0.000128056 -0.000032898 12 1 0.000058599 -0.000112983 -0.000035515 13 6 -0.002647981 -0.000812421 -0.001227159 14 1 -0.000207833 -0.000245227 -0.000281575 15 1 -0.000058716 0.000071617 0.000022560 16 6 -0.007607072 -0.002064130 0.001076438 17 1 -0.000812345 0.000060524 -0.000156177 18 1 -0.000166523 -0.000152432 0.000229303 19 6 -0.000529404 0.001223668 0.000484001 20 1 -0.000127265 0.000100582 -0.000111840 21 1 -0.000287685 -0.000102272 0.000419962 22 6 -0.000157169 -0.000218106 -0.001311601 23 1 0.000038137 0.000006674 -0.000213629 24 1 -0.000165619 -0.000062865 -0.000128450 25 6 -0.000790886 -0.000020039 0.000698383 26 1 -0.000069320 -0.000045524 0.000097018 27 1 -0.000079057 -0.000037140 0.000144218 28 6 -0.001087389 -0.000359030 0.002205247 29 1 -0.000280459 0.000046072 0.000086612 30 1 0.000068092 -0.000207439 0.000056945 ------------------------------------------------------------------- Cartesian Forces: Max 0.022068476 RMS 0.003224887 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 = 0.000000745 at pt 27 Maximum DWI gradient std dev = 0.006524465 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 0.89184 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102745 -1.063649 -0.828479 2 6 0 1.039408 -0.871308 -0.895540 3 6 0 0.520718 0.438692 -0.600728 4 6 0 -0.819480 0.371559 -0.855017 5 1 0 -1.600868 -1.549436 -1.654875 6 1 0 0.929417 -1.319582 -1.878917 7 6 0 1.286438 1.527092 0.065605 8 1 0 1.295788 2.429909 -0.577498 9 1 0 0.752559 1.823130 0.993908 10 6 0 2.723637 1.102117 0.405924 11 1 0 3.149691 1.788298 1.160086 12 1 0 3.361605 1.195132 -0.493946 13 6 0 2.765759 -0.344047 0.920032 14 1 0 3.793670 -0.607208 1.228600 15 1 0 2.136593 -0.431601 1.826710 16 6 0 2.267388 -1.340388 -0.146369 17 1 0 3.081909 -1.521347 -0.879577 18 1 0 2.066105 -2.321072 0.327245 19 6 0 -1.498802 -1.473473 0.560462 20 1 0 -1.763970 -2.542056 0.622484 21 1 0 -0.670225 -1.312260 1.276998 22 6 0 -2.716587 -0.588568 0.959088 23 1 0 -3.603277 -0.935704 0.396391 24 1 0 -2.939490 -0.754291 2.028766 25 6 0 -2.529954 0.927329 0.716891 26 1 0 -1.844771 1.330571 1.487130 27 1 0 -3.498831 1.438038 0.857271 28 6 0 -1.957920 1.295862 -0.682991 29 1 0 -1.658356 2.357609 -0.714723 30 1 0 -2.723921 1.155499 -1.468103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151817 0.000000 3 C 2.223630 1.439463 0.000000 4 C 1.463136 2.236477 1.365760 0.000000 5 H 1.080298 2.829754 3.092734 2.222738 0.000000 6 H 2.301870 1.086314 2.211861 2.639502 2.550563 7 C 3.635866 2.595601 1.488268 2.572487 4.556491 8 H 4.245103 3.326396 2.136871 2.964486 5.038506 9 H 3.885452 3.303375 2.124449 2.827876 4.891714 10 C 4.566781 2.902557 2.511241 3.831104 5.475305 11 H 5.492833 3.968929 3.439971 4.671414 6.452309 12 H 5.014423 3.134334 2.941810 4.276695 5.788485 13 C 4.305861 2.560193 2.822339 4.064090 5.210617 14 H 5.330553 3.488219 3.892629 5.155637 6.188963 15 H 4.235897 2.967794 3.043176 4.071252 5.228728 16 C 3.449588 1.513019 2.534250 3.600236 4.157246 17 H 4.209921 2.143505 3.237161 4.336420 4.746607 18 H 3.599781 2.156647 3.296309 4.120025 4.239212 19 C 1.501324 2.987483 3.013834 2.422644 2.218987 20 H 2.174442 3.599268 3.949798 3.400621 2.489630 21 H 2.163773 2.799501 2.830200 2.720848 3.085162 22 C 2.454706 4.198462 3.737436 2.794966 3.000149 23 H 2.787353 4.819519 4.459882 3.320314 2.931552 24 H 3.410745 4.939321 4.506716 3.752091 3.999172 25 C 2.896392 4.309916 3.358792 2.388618 3.552864 26 H 3.412468 4.340953 3.278740 2.730673 4.269206 27 H 3.852457 5.385262 4.391040 3.353838 4.340293 28 C 2.513918 3.704832 2.623957 1.476473 3.027832 29 H 3.467946 4.211476 2.905787 2.160506 4.018979 30 H 2.821692 4.312589 3.434215 2.148798 2.934758 6 7 8 9 10 6 H 0.000000 7 C 3.465859 0.000000 8 H 3.985799 1.108489 0.000000 9 H 4.261577 1.111041 1.769914 0.000000 10 C 3.782108 1.536867 2.183782 2.179618 0.000000 11 H 4.880991 2.176655 2.620653 2.403138 1.105047 12 H 3.762642 2.174767 2.408164 3.068422 1.106987 13 C 3.486823 2.533692 3.478253 2.958900 1.535406 14 H 4.285800 3.491991 4.327295 3.899997 2.177971 15 H 3.997181 2.767802 3.830850 2.773612 2.171531 16 C 2.189137 3.038032 3.917272 3.688195 2.545392 17 H 2.381725 3.661976 4.346712 4.485682 2.943371 18 H 2.676228 3.935060 4.897322 4.398210 3.486654 19 C 3.445359 4.123813 4.933667 4.015481 4.948387 20 H 3.873730 5.115962 5.960076 5.052298 5.784938 21 H 3.538178 3.654849 4.616080 3.454725 4.255148 22 C 4.677820 4.615034 5.250852 4.225218 5.723673 23 H 5.086227 5.484897 6.023010 5.190520 6.647002 24 H 5.527928 5.188177 5.905025 4.620093 6.176639 25 C 4.873815 3.917747 4.309233 3.413809 5.265688 26 H 5.103890 3.444390 3.915909 2.689238 4.700164 27 H 5.890719 4.851131 5.102033 4.270982 6.247853 28 C 4.075230 3.337622 3.447289 3.230587 4.810431 29 H 4.644744 3.157607 2.958213 3.002931 4.694035 30 H 4.431893 4.309678 4.309913 4.311976 5.761138 11 12 13 14 15 11 H 0.000000 12 H 1.769908 0.000000 13 C 2.179891 2.173348 0.000000 14 H 2.481502 2.530272 1.105020 0.000000 15 H 2.529567 3.087452 1.107060 1.770446 0.000000 16 C 3.503421 2.783341 1.542167 2.181199 2.176245 17 H 3.888261 2.757934 2.173609 2.405548 3.066783 18 H 4.330670 3.836191 2.179343 2.595043 2.413185 19 C 5.710270 5.644182 4.426214 5.404357 3.988104 20 H 6.571533 6.440847 5.043632 5.915942 4.595495 21 H 4.921269 5.067437 3.587596 4.519491 2.992652 22 C 6.332702 6.499024 5.487935 6.515860 4.932622 23 H 7.321612 7.337762 6.417856 7.450859 5.936837 24 H 6.655636 7.061737 5.826444 6.782134 5.090341 25 C 5.761602 6.020658 5.449976 6.527241 4.985484 26 H 5.026044 5.572195 4.937907 5.967733 4.367130 27 H 6.664625 6.996455 6.513436 7.582974 6.016092 28 C 5.452258 5.323836 5.250916 6.352687 5.103701 29 H 5.191949 5.157529 5.435453 6.503170 5.351655 30 H 6.465843 6.163131 6.171581 7.270374 6.082703 16 17 18 19 20 16 C 0.000000 17 H 1.110759 0.000000 18 H 1.107504 1.768569 0.000000 19 C 3.834254 4.801970 3.671700 0.000000 20 H 4.276329 5.174996 3.847789 1.102738 0.000000 21 H 3.264404 4.332787 3.067122 1.107228 1.771176 22 C 5.160162 6.154131 5.125909 1.557228 2.199294 23 H 5.909574 6.831017 5.836602 2.178286 2.452455 24 H 5.673297 6.730831 5.514160 2.179156 2.560387 25 C 5.376081 6.327538 5.641604 2.617555 3.554191 26 H 5.168384 6.164975 5.474923 2.973394 3.968801 27 H 6.478907 7.421641 6.736494 3.544730 4.348105 28 C 5.009092 5.777127 5.504141 3.070208 4.058508 29 H 5.423068 6.127282 6.070203 4.040883 5.079959 30 H 5.734945 6.420244 6.184996 3.539419 4.354764 21 22 23 24 25 21 H 0.000000 22 C 2.193717 0.000000 23 H 3.085459 1.106052 0.000000 24 H 2.454801 1.105153 1.771489 0.000000 25 C 2.964468 1.546426 2.173852 2.171769 0.000000 26 H 2.899702 2.173013 3.068885 2.416284 1.106954 27 H 3.967534 2.174719 2.420324 2.547856 1.104198 28 C 3.507423 2.612101 2.975256 3.538394 1.556505 29 H 4.290838 3.549852 3.982863 4.341884 2.203384 30 H 4.224107 2.988825 2.936449 3.990221 2.205422 26 27 28 29 30 26 H 0.000000 27 H 1.773186 0.000000 28 C 2.173345 2.183352 0.000000 29 H 2.436742 2.589232 1.103654 0.000000 30 H 3.088196 2.467322 1.105830 1.774282 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025124 0.6756075 0.5939321 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5038644195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000326 0.000046 -0.000171 Rot= 1.000000 -0.000064 0.000037 -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) = 0.818385445498E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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=8.56D-03 Max=7.26D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.93D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.19D-04 Max=6.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.06D-05 Max=1.60D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.78D-05 Max=2.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.29D-07 Max=1.52D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.46D-07 Max=1.60D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 18 RMS=2.08D-08 Max=2.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.50D-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 0.026529682 -0.005614548 0.003305258 2 6 -0.016057279 -0.007396763 -0.000754695 3 6 -0.002590233 0.007991155 -0.001895926 4 6 0.001913203 0.005426470 0.002235986 5 1 0.003746225 -0.001211311 -0.000189872 6 1 0.002084279 0.002254722 -0.001618723 7 6 0.001586965 0.002700869 -0.002070811 8 1 0.000342486 0.000404818 0.000077627 9 1 0.000130999 0.000128957 -0.000099495 10 6 -0.000043098 -0.000900511 -0.001069561 11 1 0.000052702 -0.000154588 -0.000037481 12 1 0.000071731 -0.000135004 -0.000041641 13 6 -0.003193231 -0.000979758 -0.001492537 14 1 -0.000250972 -0.000295444 -0.000340571 15 1 -0.000070568 0.000084604 0.000025544 16 6 -0.009119282 -0.002454581 0.001252902 17 1 -0.000979226 0.000077434 -0.000191675 18 1 -0.000207348 -0.000179870 0.000267222 19 6 -0.000487763 0.001356636 0.000458435 20 1 -0.000156346 0.000117060 -0.000155933 21 1 -0.000342420 -0.000139959 0.000500814 22 6 -0.000132103 -0.000266871 -0.001618529 23 1 0.000046956 0.000008246 -0.000254072 24 1 -0.000184948 -0.000082226 -0.000157388 25 6 -0.000935584 -0.000031247 0.000853398 26 1 -0.000082394 -0.000053609 0.000116261 27 1 -0.000093475 -0.000044368 0.000170638 28 6 -0.001319760 -0.000425831 0.002552084 29 1 -0.000325265 0.000051157 0.000101158 30 1 0.000066067 -0.000235636 0.000071581 ------------------------------------------------------------------- Cartesian Forces: Max 0.026529682 RMS 0.003854466 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 = 0.000001025 at pt 18 Maximum DWI gradient std dev = 0.005160231 at pt 16 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.07021 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084952 -1.067326 -0.826225 2 6 0 1.028613 -0.876162 -0.895909 3 6 0 0.519042 0.444019 -0.601984 4 6 0 -0.818231 0.375127 -0.853554 5 1 0 -1.571415 -1.559014 -1.656402 6 1 0 0.945581 -1.302360 -1.892454 7 6 0 1.287514 1.528914 0.064225 8 1 0 1.298521 2.433144 -0.576897 9 1 0 0.753596 1.824177 0.993106 10 6 0 2.723615 1.101516 0.405209 11 1 0 3.150127 1.787055 1.159795 12 1 0 3.362186 1.194053 -0.494277 13 6 0 2.763606 -0.344709 0.919022 14 1 0 3.791662 -0.609581 1.225869 15 1 0 2.136019 -0.430931 1.826913 16 6 0 2.261266 -1.342023 -0.145535 17 1 0 3.074078 -1.520729 -0.881147 18 1 0 2.064387 -2.322514 0.329357 19 6 0 -1.499071 -1.472596 0.560739 20 1 0 -1.765221 -2.541152 0.621138 21 1 0 -0.672922 -1.313447 1.281029 22 6 0 -2.716654 -0.588752 0.957982 23 1 0 -3.602884 -0.935641 0.394358 24 1 0 -2.940915 -0.754983 2.027488 25 6 0 -2.530578 0.927305 0.717469 26 1 0 -1.845426 1.330145 1.488056 27 1 0 -3.499574 1.437682 0.858626 28 6 0 -1.958815 1.295575 -0.681312 29 1 0 -1.660903 2.357991 -0.713931 30 1 0 -2.723468 1.153673 -1.467519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123336 0.000000 3 C 2.215230 1.445314 0.000000 4 C 1.467159 2.231222 1.362473 0.000000 5 H 1.080553 2.793704 3.081225 2.225477 0.000000 6 H 2.305461 1.087034 2.212936 2.646565 2.541035 7 C 3.627942 2.602552 1.487072 2.570546 4.546354 8 H 4.242217 3.335585 2.136548 2.965235 5.033805 9 H 3.879564 3.306938 2.122301 2.824985 4.885852 10 C 4.552526 2.911554 2.511351 3.828420 5.456733 11 H 5.479750 3.977369 3.439509 4.668509 6.435845 12 H 5.000106 3.145259 2.942383 4.274998 5.768043 13 C 4.287128 2.566440 2.823760 4.060757 5.186497 14 H 5.310554 3.493915 3.893733 5.152161 6.162102 15 H 4.221232 2.972934 3.046259 4.069671 5.210674 16 C 3.425780 1.516417 2.536461 3.596275 4.125439 17 H 4.184032 2.144670 3.235178 4.329561 4.709893 18 H 3.581788 2.160102 3.302907 4.121412 4.212509 19 C 1.503133 2.977708 3.016309 2.424427 2.220003 20 H 2.174808 3.588751 3.952863 3.402379 2.487839 21 H 2.161218 2.797409 2.838169 2.725590 3.081573 22 C 2.464727 4.188859 3.737625 2.795484 3.014628 23 H 2.801275 4.808231 4.459420 3.321097 2.953146 24 H 3.418455 4.931337 4.508107 3.752777 4.011613 25 C 2.907125 4.303872 3.357782 2.388544 3.568898 26 H 3.417907 4.337186 3.277835 2.729529 4.279011 27 H 3.865771 5.379288 4.389763 3.354129 4.361576 28 C 2.523478 3.699625 2.621301 1.475745 3.041308 29 H 3.475217 4.210268 2.903099 2.159014 4.029787 30 H 2.833519 4.304077 3.430253 2.147793 2.953231 6 7 8 9 10 6 H 0.000000 7 C 3.458558 0.000000 8 H 3.976085 1.108508 0.000000 9 H 4.258937 1.111336 1.769942 0.000000 10 C 3.770846 1.536661 2.183726 2.179182 0.000000 11 H 4.870394 2.176290 2.619537 2.402607 1.105114 12 H 3.745257 2.174470 2.408503 3.068241 1.106983 13 C 3.482342 2.533770 3.478608 2.957988 1.535308 14 H 4.278324 3.491896 4.327111 3.899641 2.177627 15 H 4.001278 2.769120 3.831792 2.773416 2.171383 16 C 2.187311 3.038827 3.919801 3.687057 2.547149 17 H 2.366628 3.658669 4.344915 4.481724 2.941718 18 H 2.688660 3.937935 4.901442 4.399293 3.487738 19 C 3.467486 4.125609 4.937160 4.016238 4.947860 20 H 3.898872 5.118084 5.963676 5.053602 5.784920 21 H 3.562397 3.661003 4.623356 3.458690 4.258588 22 C 4.695337 4.616999 5.254459 4.226831 5.723556 23 H 5.104167 5.486257 6.026261 5.191725 6.646406 24 H 5.547109 5.191358 5.909297 4.622924 6.177805 25 C 4.885364 3.920011 4.313344 3.415575 5.266346 26 H 5.113478 3.447046 3.919827 2.691461 4.701167 27 H 5.902175 4.853412 5.106211 4.272811 6.248734 28 C 4.080643 3.339001 3.451841 3.231141 4.810753 29 H 4.645519 3.160073 2.963548 3.004786 4.696297 30 H 4.435605 4.309876 4.313543 4.312103 5.760256 11 12 13 14 15 11 H 0.000000 12 H 1.769909 0.000000 13 C 2.179860 2.173361 0.000000 14 H 2.481894 2.529120 1.105084 0.000000 15 H 2.528423 3.087390 1.107053 1.770402 0.000000 16 C 3.505009 2.786633 1.542809 2.181589 2.176310 17 H 3.887501 2.757302 2.172561 2.405127 3.066138 18 H 4.330938 3.837825 2.179065 2.592557 2.413688 19 C 5.709574 5.644102 4.423903 5.401764 3.987750 20 H 6.571467 6.440978 5.042160 5.914019 4.596369 21 H 4.923770 5.071623 3.588764 4.520064 2.994491 22 C 6.332796 6.499211 5.485830 6.513860 4.932382 23 H 7.321347 7.337401 6.415346 7.448290 5.936493 24 H 6.656999 7.063081 5.825683 6.781690 5.091218 25 C 5.762398 6.021972 5.448580 6.526193 4.985258 26 H 5.027134 5.573813 4.936813 5.967247 4.366706 27 H 6.665679 6.998103 6.512142 7.582102 6.015746 28 C 5.452753 5.325255 5.249082 6.350980 5.102910 29 H 5.194499 5.160855 5.435753 6.503828 5.352625 30 H 6.465530 6.163117 6.168364 7.267071 6.081026 16 17 18 19 20 16 C 0.000000 17 H 1.110732 0.000000 18 H 1.107090 1.768518 0.000000 19 C 3.828316 4.795315 3.670713 0.000000 20 H 4.270632 5.168843 3.846926 1.102857 0.000000 21 H 3.262723 4.331049 3.068674 1.107551 1.770828 22 C 5.154110 6.146833 5.124398 1.556114 2.197852 23 H 5.902955 6.822834 5.834861 2.177621 2.450734 24 H 5.668274 6.725077 5.513062 2.178356 2.559390 25 C 5.371814 6.321440 5.641423 2.616887 3.553201 26 H 5.164690 6.159718 5.474591 2.972413 3.967987 27 H 6.474749 7.415653 6.736235 3.544075 4.346895 28 C 5.005304 5.770747 5.504378 3.068685 4.056394 29 H 5.421862 6.123110 6.072345 4.040344 5.078868 30 H 5.729198 6.411537 6.183543 3.536986 4.351144 21 22 23 24 25 21 H 0.000000 22 C 2.192347 0.000000 23 H 3.084412 1.106077 0.000000 24 H 2.452116 1.105337 1.771427 0.000000 25 C 2.964701 1.546253 2.173662 2.171317 0.000000 26 H 2.899346 2.173058 3.068977 2.416369 1.107031 27 H 3.967001 2.174688 2.420512 2.546785 1.104248 28 C 3.508746 2.610037 2.972937 3.536511 1.555353 29 H 4.293650 3.548690 3.980905 4.341016 2.202749 30 H 4.224445 2.986494 2.933460 3.988148 2.205135 26 27 28 29 30 26 H 0.000000 27 H 1.773119 0.000000 28 C 2.172605 2.183012 0.000000 29 H 2.437061 2.588555 1.103877 0.000000 30 H 3.088289 2.468593 1.105872 1.774070 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7008752 0.6767753 0.5945378 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5528243667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000314 0.000047 -0.000155 Rot= 1.000000 -0.000063 0.000036 -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) = 0.795863230908E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=8.55D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.24D-03 Max=2.73D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.05D-04 Max=6.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.68D-05 Max=1.59D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.74D-05 Max=2.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.31D-06 Max=5.26D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.56D-07 Max=1.35D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.31D-07 Max=1.59D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.89D-08 Max=2.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.05D-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 0.030590894 -0.006107304 0.003895330 2 6 -0.018647825 -0.008173785 -0.000688787 3 6 -0.002536559 0.009009875 -0.002117189 4 6 0.001873407 0.005886209 0.002411911 5 1 0.004198911 -0.001326020 -0.000156545 6 1 0.002276769 0.002511059 -0.001677633 7 6 0.001865591 0.003157955 -0.002361091 8 1 0.000396285 0.000465017 0.000085348 9 1 0.000150872 0.000155055 -0.000115972 10 6 -0.000026766 -0.001033010 -0.001228775 11 1 0.000064570 -0.000181404 -0.000041380 12 1 0.000084864 -0.000156701 -0.000047575 13 6 -0.003725706 -0.001149026 -0.001751810 14 1 -0.000293740 -0.000345052 -0.000397545 15 1 -0.000082931 0.000096479 0.000027476 16 6 -0.010546766 -0.002798750 0.001396027 17 1 -0.001137182 0.000088227 -0.000224090 18 1 -0.000259522 -0.000202469 0.000297768 19 6 -0.000327669 0.001435693 0.000395004 20 1 -0.000181463 0.000131466 -0.000207475 21 1 -0.000392623 -0.000180999 0.000579309 22 6 -0.000081378 -0.000319494 -0.001942553 23 1 0.000058247 0.000008717 -0.000295319 24 1 -0.000198533 -0.000105666 -0.000188275 25 6 -0.001067287 -0.000051481 0.001005982 26 1 -0.000094546 -0.000061441 0.000134227 27 1 -0.000106460 -0.000051450 0.000194003 28 6 -0.001545666 -0.000496071 0.002820187 29 1 -0.000364017 0.000053441 0.000112505 30 1 0.000056224 -0.000259071 0.000086939 ------------------------------------------------------------------- Cartesian Forces: Max 0.030590894 RMS 0.004417732 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 = 0.000001179 at pt 28 Maximum DWI gradient std dev = 0.004187037 at pt 24 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.24858 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066934 -1.070830 -0.823894 2 6 0 1.017612 -0.880852 -0.896191 3 6 0 0.517624 0.449287 -0.603213 4 6 0 -0.817171 0.378514 -0.852170 5 1 0 -1.542431 -1.568176 -1.657445 6 1 0 0.961016 -1.285475 -1.904530 7 6 0 1.288628 1.530789 0.062842 8 1 0 1.301305 2.436404 -0.576323 9 1 0 0.754654 1.825293 0.992284 10 6 0 2.723608 1.100907 0.404485 11 1 0 3.150600 1.785767 1.159511 12 1 0 3.362790 1.192946 -0.494612 13 6 0 2.761393 -0.345395 0.917978 14 1 0 3.789587 -0.612026 1.223062 15 1 0 2.135423 -0.430258 1.827103 16 6 0 2.255032 -1.343660 -0.144720 17 1 0 3.066073 -1.520130 -0.882749 18 1 0 2.062468 -2.323931 0.331419 19 6 0 -1.499189 -1.471784 0.560941 20 1 0 -1.766488 -2.540257 0.619574 21 1 0 -0.675644 -1.314786 1.285138 22 6 0 -2.716679 -0.588947 0.956809 23 1 0 -3.602448 -0.935586 0.392265 24 1 0 -2.942260 -0.755769 2.026135 25 6 0 -2.531204 0.927269 0.718067 26 1 0 -1.846088 1.329713 1.488998 27 1 0 -3.500317 1.437317 0.859980 28 6 0 -1.959737 1.295279 -0.679687 29 1 0 -1.663415 2.358339 -0.713162 30 1 0 -2.723151 1.151899 -1.466895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094433 0.000000 3 C 2.206870 1.450894 0.000000 4 C 1.470979 2.225841 1.359656 0.000000 5 H 1.080860 2.757850 3.070079 2.228019 0.000000 6 H 2.307905 1.087966 2.213463 2.652973 2.531446 7 C 3.619861 2.609446 1.485841 2.568925 4.536283 8 H 4.239167 3.344695 2.136238 2.966302 5.029147 9 H 3.873528 3.310394 2.120186 2.822378 4.879887 10 C 4.538014 2.920540 2.511261 3.825984 5.438258 11 H 5.466410 3.985776 3.438887 4.665880 6.419402 12 H 4.985535 3.156227 2.942753 4.273549 5.747797 13 C 4.268074 2.572683 2.824897 4.057535 5.162451 14 H 5.290210 3.499621 3.894536 5.148784 6.135304 15 H 4.206330 2.978065 3.049149 4.068222 5.192644 16 C 3.401643 1.519905 2.538398 3.592326 4.093834 17 H 4.157774 2.145938 3.232853 4.322658 4.673411 18 H 3.563448 2.163615 3.309202 4.122670 4.185934 19 C 1.505117 2.967612 3.018825 2.426032 2.220900 20 H 2.175360 3.578041 3.955976 3.403888 2.485952 21 H 2.158851 2.795283 2.846350 2.730454 3.078038 22 C 2.474828 4.178965 3.737956 2.795803 3.028543 23 H 2.815344 4.796672 4.459130 3.321632 2.974080 24 H 3.426190 4.923030 4.509593 3.753297 4.023468 25 C 2.917898 4.297583 3.357022 2.388448 3.584407 26 H 3.423326 4.333187 3.277138 2.728465 4.288365 27 H 3.879123 5.373056 4.388735 3.354370 4.382207 28 C 2.533054 3.694188 2.618943 1.475014 3.054427 29 H 3.482421 4.208773 2.900604 2.157583 4.040276 30 H 2.845528 4.295472 3.426694 2.146805 2.971400 6 7 8 9 10 6 H 0.000000 7 C 3.450975 0.000000 8 H 3.966398 1.108526 0.000000 9 H 4.255701 1.111630 1.769975 0.000000 10 C 3.759402 1.536453 2.183686 2.178766 0.000000 11 H 4.859543 2.175923 2.618462 2.402100 1.105179 12 H 3.728131 2.174177 2.408856 3.068077 1.106978 13 C 3.477306 2.533843 3.478965 2.957095 1.535217 14 H 4.270384 3.491785 4.326923 3.899308 2.177273 15 H 4.004462 2.770449 3.832748 2.773257 2.171237 16 C 2.185131 3.039651 3.922341 3.685943 2.548940 17 H 2.351673 3.655347 4.343094 4.477752 2.940083 18 H 2.700196 3.940791 4.905523 4.400362 3.488834 19 C 3.487960 4.127405 4.940655 4.017037 4.947245 20 H 3.922353 5.120264 5.967301 5.055008 5.784920 21 H 3.585177 3.667379 4.630852 3.462891 4.262163 22 C 4.711460 4.618976 5.258083 4.228471 5.723407 23 H 5.120829 5.487635 6.029533 5.192958 6.645783 24 H 5.564735 5.194543 5.913594 4.625787 6.178920 25 C 4.895901 3.922329 4.317529 3.417383 5.267023 26 H 5.122019 3.449753 3.923825 2.693731 4.702196 27 H 5.912665 4.855735 5.110452 4.274671 6.249632 28 C 4.085502 3.340462 3.456478 3.231767 4.811126 29 H 4.645899 3.162527 2.968903 3.006616 4.698537 30 H 4.439076 4.310223 4.317327 4.312325 5.759501 11 12 13 14 15 11 H 0.000000 12 H 1.769911 0.000000 13 C 2.179833 2.173380 0.000000 14 H 2.482288 2.527940 1.105148 0.000000 15 H 2.527257 3.087326 1.107045 1.770357 0.000000 16 C 3.506619 2.789968 1.543457 2.181965 2.176395 17 H 3.886763 2.756714 2.171509 2.404696 3.065490 18 H 4.331211 3.839478 2.178796 2.590094 2.414207 19 C 5.708806 5.643919 4.421401 5.398958 3.987274 20 H 6.571436 6.441095 5.040652 5.912042 4.597297 21 H 4.926394 5.075941 3.589951 4.520621 2.996367 22 C 6.332876 6.499362 5.483620 6.511752 4.932088 23 H 7.321071 7.337012 6.412734 7.445609 5.936100 24 H 6.658332 7.064369 5.824781 6.781102 5.091997 25 C 5.763227 6.023316 5.447129 6.525093 4.985002 26 H 5.028265 5.575467 4.935680 5.966734 4.366263 27 H 6.666772 6.999778 6.510794 7.581184 6.015375 28 C 5.453327 5.326727 5.247228 6.349251 5.102138 29 H 5.197066 5.164170 5.435966 6.504404 5.353540 30 H 6.465350 6.163254 6.165203 7.263818 6.079423 16 17 18 19 20 16 C 0.000000 17 H 1.110682 0.000000 18 H 1.106671 1.768481 0.000000 19 C 3.822114 4.788340 3.669364 0.000000 20 H 4.264811 5.162488 3.845872 1.102960 0.000000 21 H 3.261010 4.329243 3.070050 1.107852 1.770507 22 C 5.147900 6.139324 5.122648 1.555119 2.196407 23 H 5.896181 6.814435 5.832878 2.177075 2.448957 24 H 5.663044 6.719071 5.511668 2.177596 2.558369 25 C 5.367455 6.315210 5.641065 2.616333 3.552215 26 H 5.160926 6.154358 5.474113 2.971535 3.967229 27 H 6.470495 7.409527 6.735796 3.543559 4.345695 28 C 5.001446 5.764245 5.504466 3.067230 4.054227 29 H 5.420531 6.118770 6.074291 4.039821 5.077702 30 H 5.723484 6.402818 6.182028 3.534673 4.347479 21 22 23 24 25 21 H 0.000000 22 C 2.190996 0.000000 23 H 3.083374 1.106099 0.000000 24 H 2.449311 1.105520 1.771359 0.000000 25 C 2.965043 1.546063 2.173463 2.170859 0.000000 26 H 2.899116 2.173111 3.069072 2.416474 1.107103 27 H 3.966562 2.174675 2.420714 2.545776 1.104296 28 C 3.510252 2.607947 2.970579 3.534632 1.554260 29 H 4.296597 3.547487 3.978914 4.340145 2.202143 30 H 4.224985 2.984113 2.930398 3.986034 2.204850 26 27 28 29 30 26 H 0.000000 27 H 1.773052 0.000000 28 C 2.171934 2.182691 0.000000 29 H 2.437406 2.587908 1.104095 0.000000 30 H 3.088391 2.469777 1.105918 1.773880 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6993254 0.6779635 0.5951514 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6072307497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000298 0.000044 -0.000140 Rot= 1.000000 -0.000061 0.000035 -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) = 0.770644999789E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.53D-03 Max=6.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.88D-04 Max=6.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.16D-05 Max=1.57D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.67D-05 Max=2.27D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.07D-06 Max=5.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.83D-07 Max=1.19D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.19D-07 Max=1.56D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.71D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-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 0.034154509 -0.006418202 0.004453667 2 6 -0.020907464 -0.008656057 -0.000555387 3 6 -0.002353449 0.009828473 -0.002287716 4 6 0.001756430 0.006168573 0.002519992 5 1 0.004547029 -0.001401282 -0.000103601 6 1 0.002371192 0.002684574 -0.001649498 7 6 0.002135724 0.003588679 -0.002606022 8 1 0.000445565 0.000516570 0.000088500 9 1 0.000170699 0.000184039 -0.000131473 10 6 0.000000821 -0.001159296 -0.001377442 11 1 0.000078302 -0.000208449 -0.000044670 12 1 0.000097802 -0.000178047 -0.000053376 13 6 -0.004240083 -0.001319667 -0.002000907 14 1 -0.000335804 -0.000393734 -0.000451581 15 1 -0.000095969 0.000107123 0.000028321 16 6 -0.011872030 -0.003088571 0.001505926 17 1 -0.001283666 0.000091156 -0.000252541 18 1 -0.000323702 -0.000220026 0.000320772 19 6 -0.000045237 0.001465112 0.000301417 20 1 -0.000200933 0.000143629 -0.000265872 21 1 -0.000437327 -0.000224197 0.000654743 22 6 -0.000003228 -0.000377984 -0.002281112 23 1 0.000072675 0.000007664 -0.000337740 24 1 -0.000206704 -0.000133139 -0.000221036 25 6 -0.001183693 -0.000081375 0.001151773 26 1 -0.000105568 -0.000069089 0.000150514 27 1 -0.000117871 -0.000058644 0.000214141 28 6 -0.001760808 -0.000572169 0.003007399 29 1 -0.000396734 0.000052871 0.000120298 30 1 0.000039521 -0.000278533 0.000102511 ------------------------------------------------------------------- Cartesian Forces: Max 0.034154509 RMS 0.004903775 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 = 0.000001236 at pt 28 Maximum DWI gradient std dev = 0.003448277 at pt 24 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.42695 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048691 -1.074165 -0.821478 2 6 0 1.006436 -0.885339 -0.896373 3 6 0 0.516446 0.454496 -0.604417 4 6 0 -0.816278 0.381727 -0.850860 5 1 0 -1.513983 -1.576923 -1.658007 6 1 0 0.975514 -1.269101 -1.915135 7 6 0 1.289786 1.532725 0.061457 8 1 0 1.304149 2.439686 -0.575791 9 1 0 0.755748 1.826505 0.991437 10 6 0 2.723619 1.100284 0.403746 11 1 0 3.151125 1.784418 1.159232 12 1 0 3.363424 1.191799 -0.494955 13 6 0 2.759101 -0.346113 0.916895 14 1 0 3.787427 -0.614566 1.220163 15 1 0 2.134794 -0.429578 1.827280 16 6 0 2.248655 -1.345299 -0.143923 17 1 0 3.057863 -1.519588 -0.884378 18 1 0 2.060278 -2.325322 0.333431 19 6 0 -1.499124 -1.471034 0.561072 20 1 0 -1.767751 -2.539369 0.617765 21 1 0 -0.678396 -1.316283 1.289361 22 6 0 -2.716654 -0.589158 0.955556 23 1 0 -3.601949 -0.935548 0.390079 24 1 0 -2.943530 -0.756671 2.024688 25 6 0 -2.531834 0.927219 0.718690 26 1 0 -1.846760 1.329271 1.489957 27 1 0 -3.501066 1.436938 0.861338 28 6 0 -1.960690 1.294965 -0.678117 29 1 0 -1.665907 2.358648 -0.712418 30 1 0 -2.722976 1.150159 -1.466226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.065142 0.000000 3 C 2.198539 1.456189 0.000000 4 C 1.474619 2.220317 1.357270 0.000000 5 H 1.081223 2.722294 3.059307 2.230379 0.000000 6 H 2.309003 1.089084 2.213484 2.658652 2.521600 7 C 3.611637 2.616248 1.484594 2.567610 4.526322 8 H 4.235961 3.353684 2.135948 2.967670 5.024561 9 H 3.867369 3.313724 2.118118 2.820054 4.873864 10 C 4.523243 2.929458 2.510985 3.823771 5.419920 11 H 5.452812 3.994096 3.438122 4.663507 6.403021 12 H 4.970711 3.167180 2.942937 4.272328 5.727793 13 C 4.248680 2.578864 2.825750 4.054385 5.138508 14 H 5.269494 3.505276 3.895036 5.145467 6.108596 15 H 4.191180 2.983152 3.051850 4.066875 5.174669 16 C 3.377142 1.523435 2.540052 3.588341 4.062456 17 H 4.131119 2.147271 3.230199 4.315679 4.637194 18 H 3.544700 2.167153 3.315172 4.123740 4.159479 19 C 1.507262 2.957197 3.021350 2.427458 2.221653 20 H 2.176072 3.567147 3.959105 3.405138 2.483916 21 H 2.156705 2.793171 2.854768 2.735469 3.074592 22 C 2.484991 4.168784 3.738405 2.795923 3.041843 23 H 2.829524 4.784839 4.458971 3.321913 2.994264 24 H 3.433930 4.914406 4.511159 3.753655 4.034682 25 C 2.928714 4.291054 3.356500 2.388343 3.599366 26 H 3.428723 4.328948 3.276641 2.727482 4.297252 27 H 3.892511 5.366571 4.387942 3.354576 4.402153 28 C 2.542650 3.688522 2.616873 1.474287 3.067160 29 H 3.489563 4.206983 2.898297 2.156213 4.050425 30 H 2.857717 4.286781 3.423525 2.145848 2.989217 6 7 8 9 10 6 H 0.000000 7 C 3.443241 0.000000 8 H 3.956885 1.108544 0.000000 9 H 4.251968 1.111920 1.770011 0.000000 10 C 3.747941 1.536243 2.183663 2.178369 0.000000 11 H 4.848607 2.175555 2.617441 2.401616 1.105242 12 H 3.711476 2.173890 2.409225 3.067929 1.106973 13 C 3.471812 2.533908 3.479320 2.956222 1.535137 14 H 4.262085 3.491657 4.326728 3.899003 2.176910 15 H 4.006794 2.771786 3.833718 2.773141 2.171092 16 C 2.182633 3.040499 3.924884 3.684855 2.550767 17 H 2.336960 3.652029 4.341265 4.473785 2.938488 18 H 2.710786 3.943622 4.909553 4.401413 3.489949 19 C 3.506595 4.129189 4.944141 4.017888 4.946512 20 H 3.943940 5.122495 5.970941 5.056533 5.784918 21 H 3.606444 3.674007 4.638596 3.467368 4.265890 22 C 4.726023 4.620969 5.261728 4.230164 5.723222 23 H 5.135994 5.489028 6.032819 5.194235 6.645118 24 H 5.580654 5.197747 5.917936 4.628721 6.179993 25 C 4.905338 3.924713 4.321806 3.419254 5.267725 26 H 5.129465 3.452524 3.927921 2.696073 4.703260 27 H 5.922095 4.858111 5.114776 4.276581 6.250554 28 C 4.089736 3.342019 3.461218 3.232488 4.811556 29 H 4.645879 3.164989 2.974302 3.008440 4.700770 30 H 4.442203 4.310735 4.321284 4.312665 5.758879 11 12 13 14 15 11 H 0.000000 12 H 1.769916 0.000000 13 C 2.179810 2.173407 0.000000 14 H 2.482684 2.526730 1.105212 0.000000 15 H 2.526063 3.087259 1.107035 1.770313 0.000000 16 C 3.508247 2.793350 1.544106 2.182320 2.176499 17 H 3.886064 2.756200 2.170458 2.404251 3.064844 18 H 4.331496 3.841166 2.178544 2.587668 2.414743 19 C 5.707940 5.643602 4.418658 5.395884 3.986637 20 H 6.571427 6.441173 5.039071 5.909971 4.598261 21 H 4.929149 5.080410 3.591149 4.521147 2.998273 22 C 6.332944 6.499472 5.481282 6.509511 4.931726 23 H 7.320779 7.336573 6.409986 7.442778 5.935635 24 H 6.659652 7.065607 5.823724 6.780357 5.092675 25 C 5.764104 6.024699 5.445608 6.523928 4.984705 26 H 5.029453 5.577167 4.934498 5.966185 4.365789 27 H 6.667917 7.001488 6.509381 7.580208 6.014968 28 C 5.453995 5.328262 5.245343 6.347490 5.101377 29 H 5.199674 5.167494 5.436091 6.504900 5.354400 30 H 6.465321 6.163552 6.162083 7.260599 6.077885 16 17 18 19 20 16 C 0.000000 17 H 1.110616 0.000000 18 H 1.106254 1.768458 0.000000 19 C 3.815583 4.780985 3.667556 0.000000 20 H 4.258813 5.155864 3.844537 1.103048 0.000000 21 H 3.259260 4.327367 3.071205 1.108128 1.770219 22 C 5.141488 6.131566 5.120584 1.554253 2.194959 23 H 5.889195 6.805765 5.830565 2.176662 2.447114 24 H 5.657574 6.712781 5.509911 2.176878 2.557324 25 C 5.362976 6.308835 5.640473 2.615903 3.551231 26 H 5.157064 6.148885 5.473440 2.970755 3.966527 27 H 6.466118 7.403250 6.735119 3.543195 4.344505 28 C 4.997493 5.757615 5.504352 3.065842 4.051994 29 H 5.419060 6.114269 6.076004 4.039314 5.076448 30 H 5.717772 6.394075 6.180392 3.532479 4.343741 21 22 23 24 25 21 H 0.000000 22 C 2.189664 0.000000 23 H 3.082341 1.106118 0.000000 24 H 2.446365 1.105702 1.771287 0.000000 25 C 2.965501 1.545853 2.173253 2.170394 0.000000 26 H 2.899011 2.173170 3.069172 2.416608 1.107170 27 H 3.966218 2.174682 2.420940 2.544827 1.104342 28 C 3.511960 2.605819 2.968158 3.532753 1.553227 29 H 4.299699 3.546233 3.976868 4.339272 2.201565 30 H 4.225743 2.981659 2.927223 3.983858 2.204562 26 27 28 29 30 26 H 0.000000 27 H 1.772986 0.000000 28 C 2.171336 2.182392 0.000000 29 H 2.437781 2.587288 1.104307 0.000000 30 H 3.088503 2.470874 1.105968 1.773716 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6978716 0.6791769 0.5957760 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6678658094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000278 0.000039 -0.000125 Rot= 1.000000 -0.000059 0.000034 -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) = 0.743204541357E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=8.51D-03 Max=6.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.15D-03 Max=2.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.70D-04 Max=6.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.56D-05 Max=1.52D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.59D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.81D-06 Max=4.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.13D-07 Max=1.04D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.10D-07 Max=1.49D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.56D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 0.037160809 -0.006568727 0.004971543 2 6 -0.022783774 -0.008856768 -0.000353405 3 6 -0.002086475 0.010460549 -0.002411076 4 6 0.001598111 0.006299318 0.002571161 5 1 0.004787772 -0.001439805 -0.000035828 6 1 0.002370563 0.002772756 -0.001551726 7 6 0.002394383 0.003988745 -0.002805201 8 1 0.000490196 0.000559104 0.000086942 9 1 0.000190652 0.000215930 -0.000145683 10 6 0.000038995 -0.001280243 -0.001515287 11 1 0.000093845 -0.000235628 -0.000047447 12 1 0.000110358 -0.000199052 -0.000059099 13 6 -0.004731952 -0.001490713 -0.002236257 14 1 -0.000376873 -0.000441165 -0.000501905 15 1 -0.000109793 0.000116476 0.000028093 16 6 -0.013083422 -0.003321130 0.001586030 17 1 -0.001416918 0.000085307 -0.000276412 18 1 -0.000399224 -0.000232732 0.000336829 19 6 0.000351707 0.001451860 0.000186923 20 1 -0.000213408 0.000153501 -0.000329983 21 1 -0.000475624 -0.000268359 0.000725978 22 6 0.000103482 -0.000444634 -0.002630064 23 1 0.000090732 0.000004768 -0.000381547 24 1 -0.000210123 -0.000164239 -0.000255443 25 6 -0.001283291 -0.000121030 0.001286625 26 1 -0.000115274 -0.000076589 0.000164826 27 1 -0.000127670 -0.000066244 0.000231143 28 6 -0.001961493 -0.000655914 0.003118163 29 1 -0.000423789 0.000049567 0.000124364 30 1 0.000017497 -0.000294910 0.000117742 ------------------------------------------------------------------- Cartesian Forces: Max 0.037160809 RMS 0.005307891 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 = 0.000001230 at pt 28 Maximum DWI gradient std dev = 0.002867046 at pt 24 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.60532 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030235 -1.077337 -0.818969 2 6 0 0.995120 -0.889592 -0.896437 3 6 0 0.515488 0.459656 -0.605597 4 6 0 -0.815525 0.384777 -0.849616 5 1 0 -1.486149 -1.585257 -1.658093 6 1 0 0.988914 -1.253389 -1.924301 7 6 0 1.290995 1.534728 0.060070 8 1 0 1.307067 2.442989 -0.575312 9 1 0 0.756891 1.827834 0.990565 10 6 0 2.723649 1.099642 0.402988 11 1 0 3.151711 1.782994 1.158955 12 1 0 3.364090 1.190602 -0.495310 13 6 0 2.756716 -0.346869 0.915768 14 1 0 3.785165 -0.617221 1.217163 15 1 0 2.134121 -0.428889 1.827442 16 6 0 2.242106 -1.346939 -0.143142 17 1 0 3.049423 -1.519137 -0.886030 18 1 0 2.057758 -2.326687 0.335395 19 6 0 -1.498847 -1.470345 0.561136 20 1 0 -1.768988 -2.538485 0.615687 21 1 0 -0.681181 -1.317942 1.293724 22 6 0 -2.716572 -0.589391 0.954208 23 1 0 -3.601365 -0.935534 0.387769 24 1 0 -2.944733 -0.757705 2.023127 25 6 0 -2.532470 0.927150 0.719336 26 1 0 -1.847443 1.328812 1.490934 27 1 0 -3.501821 1.436535 0.862702 28 6 0 -1.961677 1.294628 -0.676605 29 1 0 -1.668391 2.358912 -0.711705 30 1 0 -2.722949 1.148434 -1.465513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.035513 0.000000 3 C 2.190236 1.461200 0.000000 4 C 1.478112 2.214643 1.355266 0.000000 5 H 1.081651 2.687148 3.048928 2.232578 0.000000 6 H 2.308618 1.090362 2.213059 2.663556 2.511362 7 C 3.603291 2.622934 1.483343 2.566582 4.516517 8 H 4.232616 3.362518 2.135679 2.969322 5.020083 9 H 3.861120 3.316916 2.116110 2.818008 4.867833 10 C 4.508222 2.938260 2.510538 3.821754 5.401771 11 H 5.438966 4.002279 3.437229 4.661366 6.386753 12 H 4.955643 3.178070 2.942954 4.271307 5.708088 13 C 4.228936 2.584929 2.826330 4.051270 5.114711 14 H 5.248392 3.510818 3.895242 5.142171 6.082018 15 H 4.175779 2.988158 3.054368 4.065600 5.156791 16 C 3.352260 1.526956 2.541429 3.584279 4.031347 17 H 4.104059 2.148626 3.227242 4.308600 4.601290 18 H 3.525498 2.170680 3.320809 4.124566 4.133158 19 C 1.509551 2.946467 3.023857 2.428709 2.222239 20 H 2.176912 3.556074 3.962223 3.406122 2.481676 21 H 2.154809 2.791107 2.863441 2.740658 3.071263 22 C 2.495192 4.158326 3.738944 2.795848 3.054473 23 H 2.843771 4.772733 4.458903 3.321935 3.013608 24 H 3.441653 4.905476 4.512791 3.753857 4.045206 25 C 2.939568 4.284293 3.356196 2.388238 3.613744 26 H 3.434098 4.324468 3.276327 2.726579 4.305659 27 H 3.905932 5.359843 4.387364 3.354760 4.421376 28 C 2.552267 3.682634 2.615066 1.473576 3.079477 29 H 3.496649 4.204902 2.896163 2.154904 4.060213 30 H 2.870079 4.278018 3.420722 2.144940 3.006630 6 7 8 9 10 6 H 0.000000 7 C 3.435488 0.000000 8 H 3.947683 1.108560 0.000000 9 H 4.247847 1.112204 1.770050 0.000000 10 C 3.736620 1.536031 2.183657 2.177992 0.000000 11 H 4.837745 2.175189 2.616484 2.401152 1.105302 12 H 3.695479 2.173612 2.409609 3.067796 1.106968 13 C 3.465962 2.533962 3.479671 2.955373 1.535067 14 H 4.253531 3.491509 4.326526 3.898729 2.176537 15 H 4.008350 2.773131 3.834700 2.773071 2.170948 16 C 2.179856 3.041367 3.927419 3.683794 2.552626 17 H 2.322569 3.648735 4.339446 4.469846 2.936954 18 H 2.720408 3.946423 4.913525 4.402447 3.491089 19 C 3.523269 4.130951 4.947610 4.018799 4.945636 20 H 3.963462 5.124771 5.974586 5.058195 5.784894 21 H 3.626165 3.680912 4.646614 3.472155 4.269776 22 C 4.738917 4.622982 5.265399 4.231932 5.722996 23 H 5.149501 5.490426 6.036112 5.195571 6.644395 24 H 5.594771 5.200984 5.922341 4.631762 6.181031 25 C 4.913625 3.927171 4.326191 3.421212 5.268455 26 H 5.135807 3.455368 3.932136 2.698509 4.704363 27 H 5.930411 4.860550 5.119202 4.278561 6.251504 28 C 4.093302 3.343683 3.466076 3.233323 4.812050 29 H 4.645468 3.167472 2.979768 3.010275 4.703011 30 H 4.444903 4.311424 4.325431 4.313141 5.758394 11 12 13 14 15 11 H 0.000000 12 H 1.769922 0.000000 13 C 2.179789 2.173445 0.000000 14 H 2.483080 2.525489 1.105277 0.000000 15 H 2.524835 3.087191 1.107023 1.770270 0.000000 16 C 3.509888 2.796781 1.544750 2.182647 2.176620 17 H 3.885421 2.755788 2.169416 2.403786 3.064204 18 H 4.331796 3.842902 2.178314 2.585289 2.415299 19 C 5.706951 5.643126 4.415629 5.392493 3.985802 20 H 6.571424 6.441188 5.037383 5.907762 4.599240 21 H 4.932041 5.085042 3.592349 4.521628 3.000199 22 C 6.333000 6.499533 5.478794 6.507112 4.931280 23 H 7.320462 7.336065 6.407067 7.439762 5.935078 24 H 6.660974 7.066801 5.822504 6.779443 5.093248 25 C 5.765037 6.026126 5.444006 6.522686 4.984357 26 H 5.030710 5.578920 4.933255 5.965591 4.365273 27 H 6.669129 7.003243 6.507890 7.579164 6.014513 28 C 5.454771 5.329867 5.243415 6.345685 5.100620 29 H 5.202349 5.170845 5.436128 6.505319 5.355203 30 H 6.465456 6.164017 6.158990 7.257398 6.076399 16 17 18 19 20 16 C 0.000000 17 H 1.110538 0.000000 18 H 1.105842 1.768450 0.000000 19 C 3.808670 4.773199 3.665205 0.000000 20 H 4.252585 5.148913 3.842839 1.103121 0.000000 21 H 3.257458 4.325415 3.072092 1.108372 1.769968 22 C 5.134837 6.123529 5.118140 1.553525 2.193509 23 H 5.881946 6.796775 5.827841 2.176387 2.445200 24 H 5.651833 6.706182 5.507727 2.176202 2.556256 25 C 5.358351 6.302305 5.639598 2.615604 3.550250 26 H 5.153083 6.143295 5.472526 2.970071 3.965879 27 H 6.461590 7.396814 6.734153 3.542993 4.343330 28 C 4.993421 5.750849 5.503992 3.064521 4.049680 29 H 5.417433 6.109617 6.077454 4.038822 5.075095 30 H 5.712033 6.385296 6.178584 3.530401 4.339909 21 22 23 24 25 21 H 0.000000 22 C 2.188350 0.000000 23 H 3.081309 1.106132 0.000000 24 H 2.443268 1.105881 1.771210 0.000000 25 C 2.966080 1.545624 2.173031 2.169923 0.000000 26 H 2.899028 2.173237 3.069280 2.416780 1.107230 27 H 3.965972 2.174710 2.421195 2.543939 1.104386 28 C 3.513885 2.603641 2.965652 3.530867 1.552256 29 H 4.302974 3.544918 3.974747 4.338394 2.201013 30 H 4.226726 2.979115 2.923901 3.981603 2.204272 26 27 28 29 30 26 H 0.000000 27 H 1.772920 0.000000 28 C 2.170816 2.182120 0.000000 29 H 2.438193 2.586698 1.104514 0.000000 30 H 3.088628 2.471888 1.106021 1.773577 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6965194 0.6804196 0.5964141 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7353189793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000254 0.000030 -0.000111 Rot= 1.000000 -0.000056 0.000032 -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) = 0.714015117333E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=8.49D-03 Max=6.52D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.11D-03 Max=2.13D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.50D-04 Max=5.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.92D-05 Max=1.45D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.51D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.58D-06 Max=4.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.71D-07 Max=9.15D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.98D-08 Max=1.37D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.78D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.99D-09 Max=1.68D-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 0.039575795 -0.006584311 0.005443075 2 6 -0.024247829 -0.008806666 -0.000086414 3 6 -0.001776825 0.010930185 -0.002492896 4 6 0.001428041 0.006307553 0.002577216 5 1 0.004924138 -0.001445923 0.000041790 6 1 0.002286030 0.002780411 -0.001404294 7 6 0.002639434 0.004356258 -0.002961146 8 1 0.000530381 0.000592876 0.000080888 9 1 0.000210859 0.000250480 -0.000158553 10 6 0.000086491 -0.001396882 -0.001642391 11 1 0.000111019 -0.000262812 -0.000049847 12 1 0.000122346 -0.000219758 -0.000064799 13 6 -0.005197606 -0.001660845 -0.002454722 14 1 -0.000416665 -0.000487046 -0.000547852 15 1 -0.000124472 0.000124531 0.000026837 16 6 -0.014172937 -0.003497541 0.001641990 17 1 -0.001535649 0.000070376 -0.000295247 18 1 -0.000484521 -0.000240957 0.000347014 19 6 0.000847557 0.001403793 0.000061467 20 1 -0.000217899 0.000161050 -0.000398200 21 1 -0.000506670 -0.000312338 0.000791576 22 6 0.000239068 -0.000521455 -0.002984265 23 1 0.000112718 -0.000000231 -0.000426799 24 1 -0.000209636 -0.000198372 -0.000291138 25 6 -0.001365054 -0.000170303 0.001406939 26 1 -0.000123544 -0.000083975 0.000176948 27 1 -0.000135911 -0.000074566 0.000245217 28 6 -0.002144814 -0.000748146 0.003160817 29 1 -0.000445717 0.000043785 0.000124724 30 1 -0.000008129 -0.000309173 0.000132064 ------------------------------------------------------------------- Cartesian Forces: Max 0.039575795 RMS 0.005629103 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 = 0.000001192 at pt 19 Maximum DWI gradient std dev = 0.002439783 at pt 47 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.78369 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011589 -1.080354 -0.816363 2 6 0 0.983704 -0.893593 -0.896368 3 6 0 0.514722 0.464778 -0.606756 4 6 0 -0.814887 0.387676 -0.848432 5 1 0 -1.459008 -1.593179 -1.657713 6 1 0 1.001100 -1.238462 -1.932094 7 6 0 1.292263 1.536809 0.058679 8 1 0 1.310069 2.446314 -0.574898 9 1 0 0.758098 1.829302 0.989662 10 6 0 2.723702 1.098973 0.402206 11 1 0 3.152371 1.781482 1.158677 12 1 0 3.364791 1.189343 -0.495681 13 6 0 2.754225 -0.347672 0.914592 14 1 0 3.782785 -0.620010 1.214051 15 1 0 2.133394 -0.428188 1.827587 16 6 0 2.235363 -1.348578 -0.142372 17 1 0 3.040731 -1.518812 -0.887699 18 1 0 2.054856 -2.328026 0.337318 19 6 0 -1.498335 -1.469713 0.561139 20 1 0 -1.770176 -2.537605 0.613317 21 1 0 -0.683995 -1.319768 1.298245 22 6 0 -2.716426 -0.589652 0.952755 23 1 0 -3.600676 -0.935555 0.385306 24 1 0 -2.945873 -0.758889 2.021434 25 6 0 -2.533113 0.927059 0.720007 26 1 0 -1.848139 1.328332 1.491930 27 1 0 -3.502585 1.436102 0.864078 28 6 0 -1.962703 1.294261 -0.675151 29 1 0 -1.670877 2.359129 -0.711031 30 1 0 -2.723068 1.146708 -1.464754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.005610 0.000000 3 C 2.181970 1.465944 0.000000 4 C 1.481496 2.208818 1.353592 0.000000 5 H 1.082148 2.652529 3.038965 2.234640 0.000000 6 H 2.306680 1.091772 2.212264 2.667669 2.500648 7 C 3.594853 2.629483 1.482102 2.565821 4.506919 8 H 4.229159 3.371177 2.135434 2.971237 5.015754 9 H 3.854817 3.319965 2.114169 2.816231 4.861844 10 C 4.492969 2.946898 2.509940 3.819901 5.383866 11 H 5.424891 4.010281 3.436227 4.659433 6.370652 12 H 4.940350 3.188848 2.942826 4.270458 5.688742 13 C 4.208845 2.590821 2.826650 4.048153 5.091108 14 H 5.226903 3.516187 3.895169 5.138857 6.055616 15 H 4.160133 2.993046 3.056716 4.064366 5.139054 16 C 3.326996 1.530416 2.542542 3.580101 4.000558 17 H 4.076596 2.149962 3.224016 4.301398 4.565754 18 H 3.505817 2.174154 3.326115 4.125102 4.106993 19 C 1.511964 2.935432 3.026324 2.429791 2.222633 20 H 2.177848 3.544824 3.965305 3.406840 2.479182 21 H 2.153184 2.789117 2.872378 2.746037 3.068075 22 C 2.505401 4.147601 3.739547 2.795584 3.066384 23 H 2.858032 4.760356 4.458881 3.321697 3.032018 24 H 3.449332 4.896253 4.514473 3.753911 4.054989 25 C 2.950453 4.277317 3.356085 2.388145 3.627513 26 H 3.439448 4.319752 3.276175 2.725754 4.313572 27 H 3.919374 5.352891 4.386979 3.354938 4.439840 28 C 2.561904 3.676541 2.613495 1.472890 3.091350 29 H 3.503683 4.202541 2.894181 2.153654 4.069623 30 H 2.882599 4.269198 3.418256 2.144094 3.023584 6 7 8 9 10 6 H 0.000000 7 C 3.427840 0.000000 8 H 3.938911 1.108574 0.000000 9 H 4.243452 1.112481 1.770091 0.000000 10 C 3.725576 1.535815 2.183670 2.177633 0.000000 11 H 4.827100 2.174825 2.615599 2.400708 1.105361 12 H 3.680293 2.173344 2.410007 3.067678 1.106962 13 C 3.459852 2.534006 3.480017 2.954551 1.535009 14 H 4.244819 3.491340 4.326315 3.898489 2.176156 15 H 4.009219 2.774482 3.835695 2.773053 2.170806 16 C 2.176841 3.042256 3.929943 3.682763 2.554516 17 H 2.308561 3.645490 4.337656 4.465957 2.935501 18 H 2.729063 3.949194 4.917435 4.403466 3.492261 19 C 3.537918 4.132684 4.951059 4.019779 4.944593 20 H 3.980812 5.127085 5.978229 5.060008 5.784825 21 H 3.644345 3.688109 4.654925 3.477283 4.273826 22 C 4.750085 4.625018 5.269105 4.233794 5.722722 23 H 5.161244 5.491823 6.039408 5.196979 6.643594 24 H 5.607047 5.204271 5.926830 4.634942 6.182041 25 C 4.920750 3.929714 4.330701 3.423277 5.269218 26 H 5.141064 3.458293 3.936488 2.701057 4.705510 27 H 5.937596 4.863062 5.123751 4.280630 6.252490 28 C 4.096183 3.345465 3.471068 3.234290 4.812611 29 H 4.644687 3.169994 2.985326 3.012140 4.705275 30 H 4.447119 4.312297 4.329783 4.313770 5.758048 11 12 13 14 15 11 H 0.000000 12 H 1.769930 0.000000 13 C 2.179769 2.173494 0.000000 14 H 2.483476 2.524215 1.105342 0.000000 15 H 2.523569 3.087122 1.107011 1.770230 0.000000 16 C 3.511540 2.800264 1.545382 2.182936 2.176754 17 H 3.884850 2.755503 2.168389 2.403298 3.063576 18 H 4.332115 3.844698 2.178110 2.582966 2.415875 19 C 5.705820 5.642468 4.412275 5.388740 3.984736 20 H 6.571408 6.441111 5.035551 5.905373 4.600211 21 H 4.935072 5.089841 3.593538 4.522043 3.002132 22 C 6.333045 6.499538 5.476132 6.504532 4.930735 23 H 7.320112 7.335466 6.403945 7.436524 5.934404 24 H 6.662314 7.067954 5.821110 6.778348 5.093711 25 C 5.766039 6.027601 5.442311 6.521355 4.983946 26 H 5.032047 5.580731 4.931943 5.964944 4.364703 27 H 6.670421 7.005048 6.506310 7.578040 6.013999 28 C 5.455666 5.331549 5.241434 6.343828 5.099857 29 H 5.205113 5.174237 5.436078 6.505662 5.355949 30 H 6.465765 6.164653 6.155907 7.254200 6.074951 16 17 18 19 20 16 C 0.000000 17 H 1.110454 0.000000 18 H 1.105442 1.768457 0.000000 19 C 3.801329 4.764941 3.662235 0.000000 20 H 4.246080 5.141577 3.840699 1.103183 0.000000 21 H 3.255589 4.323373 3.072665 1.108584 1.769758 22 C 5.127912 6.115183 5.115255 1.552938 2.192061 23 H 5.874384 6.787416 5.824631 2.176254 2.443212 24 H 5.645795 6.699252 5.505064 2.175569 2.555169 25 C 5.353559 6.295613 5.638394 2.615439 3.549275 26 H 5.148959 6.137582 5.471330 2.969477 3.965288 27 H 6.456891 7.390212 6.732851 3.542958 4.342174 28 C 4.989210 5.743946 5.503348 3.063267 4.047273 29 H 5.415642 6.104825 6.078613 4.038343 5.073634 30 H 5.706241 6.376470 6.176552 3.528438 4.335960 21 22 23 24 25 21 H 0.000000 22 C 2.187055 0.000000 23 H 3.080277 1.106140 0.000000 24 H 2.440017 1.106058 1.771128 0.000000 25 C 2.966787 1.545375 2.172796 2.169448 0.000000 26 H 2.899169 2.173314 3.069396 2.417000 1.107283 27 H 3.965825 2.174762 2.421487 2.543106 1.104426 28 C 3.516039 2.601404 2.963039 3.528969 1.551345 29 H 4.306438 3.543538 3.972533 4.337513 2.200488 30 H 4.227941 2.976464 2.920400 3.979253 2.203976 26 27 28 29 30 26 H 0.000000 27 H 1.772852 0.000000 28 C 2.170375 2.181876 0.000000 29 H 2.438647 2.586136 1.104714 0.000000 30 H 3.088765 2.472824 1.106074 1.773462 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6952719 0.6816952 0.5970676 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8100151666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000229 0.000019 -0.000099 Rot= 1.000000 -0.000053 0.000031 -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) = 0.683532986233E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.46D-03 Max=6.35D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.07D-03 Max=1.95D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.31D-04 Max=5.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.34D-05 Max=1.35D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=1.83D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.44D-06 Max=4.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 79 RMS=8.93D-08 Max=1.21D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.27D-08 Max=1.56D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-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 0.041380401 -0.006489272 0.005864273 2 6 -0.025285579 -0.008543180 0.000237875 3 6 -0.001456298 0.011263681 -0.002539583 4 6 0.001267019 0.006220517 0.002549129 5 1 0.004962966 -0.001424711 0.000124567 6 1 0.002133483 0.002717336 -0.001226469 7 6 0.002869275 0.004690947 -0.003078165 8 1 0.000566538 0.000618528 0.000070739 9 1 0.000231362 0.000287315 -0.000170095 10 6 0.000141828 -0.001510275 -0.001759043 11 1 0.000129580 -0.000289848 -0.000052016 12 1 0.000133610 -0.000240240 -0.000070523 13 6 -0.005633806 -0.001828514 -0.002653425 14 1 -0.000454935 -0.000530994 -0.000588811 15 1 -0.000140030 0.000131306 0.000024630 16 6 -0.015134460 -0.003621712 0.001680196 17 1 -0.001638877 0.000046469 -0.000308475 18 1 -0.000577528 -0.000245156 0.000352676 19 6 0.001422221 0.001328327 -0.000064960 20 1 -0.000213770 0.000166240 -0.000468486 21 1 -0.000529667 -0.000355053 0.000849999 22 6 0.000402938 -0.000610128 -0.003337931 23 1 0.000138765 -0.000007494 -0.000473420 24 1 -0.000206173 -0.000234830 -0.000327672 25 6 -0.001428419 -0.000229014 0.001509942 26 1 -0.000130314 -0.000091267 0.000186749 27 1 -0.000142681 -0.000083890 0.000256619 28 6 -0.002308629 -0.000848823 0.003145146 29 1 -0.000463170 0.000035868 0.000121507 30 1 -0.000035652 -0.000322135 0.000145027 ------------------------------------------------------------------- Cartesian Forces: Max 0.041380401 RMS 0.005868196 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 = 0.000001145 at pt 19 Maximum DWI gradient std dev = 0.002083387 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 1.96206 # 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 -0.992782 -1.083223 -0.813653 2 6 0 0.972229 -0.897326 -0.896151 3 6 0 0.514124 0.469881 -0.607897 4 6 0 -0.814338 0.390437 -0.847299 5 1 0 -1.432637 -1.600697 -1.656880 6 1 0 1.012004 -1.224410 -1.938607 7 6 0 1.293594 1.538975 0.057282 8 1 0 1.313173 2.449665 -0.574558 9 1 0 0.759382 1.830932 0.988726 10 6 0 2.723779 1.098273 0.401395 11 1 0 3.153115 1.779868 1.158395 12 1 0 3.365532 1.188010 -0.496073 13 6 0 2.751614 -0.348526 0.913365 14 1 0 3.780271 -0.622951 1.210820 15 1 0 2.132601 -0.427474 1.827715 16 6 0 2.228404 -1.350218 -0.141610 17 1 0 3.031771 -1.518647 -0.889375 18 1 0 2.051523 -2.329339 0.339209 19 6 0 -1.497566 -1.469138 0.561087 20 1 0 -1.771286 -2.536730 0.610639 21 1 0 -0.686830 -1.321766 1.302932 22 6 0 -2.716203 -0.589948 0.951184 23 1 0 -3.599856 -0.935620 0.382657 24 1 0 -2.946958 -0.760240 2.019593 25 6 0 -2.533763 0.926942 0.720701 26 1 0 -1.848847 1.327827 1.492945 27 1 0 -3.503360 1.435628 0.865471 28 6 0 -1.963769 1.293857 -0.673756 29 1 0 -1.673378 2.359292 -0.710401 30 1 0 -2.723332 1.144961 -1.463952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.975509 0.000000 3 C 2.173761 1.470444 0.000000 4 C 1.484806 2.202849 1.352197 0.000000 5 H 1.082721 2.618553 3.029445 2.236589 0.000000 6 H 2.303177 1.093289 2.211175 2.670994 2.489423 7 C 3.586359 2.635882 1.480878 2.565304 4.497581 8 H 4.225624 3.379646 2.135213 2.973401 5.011619 9 H 3.848500 3.322869 2.112302 2.814713 4.855951 10 C 4.477510 2.955328 2.509207 3.818186 5.366258 11 H 5.410612 4.018058 3.435131 4.657683 6.354771 12 H 4.924861 3.199466 2.942573 4.269753 5.669813 13 C 4.188421 2.596485 2.826727 4.044999 5.067745 14 H 5.205034 3.521322 3.894834 5.135489 6.029437 15 H 4.144255 2.997777 3.058908 4.063143 5.121501 16 C 3.301359 1.533760 2.543411 3.575774 3.970139 17 H 4.048748 2.151232 3.220562 4.294058 4.530644 18 H 3.485640 2.177534 3.331102 4.125305 4.081012 19 C 1.514478 2.924106 3.028732 2.430714 2.222814 20 H 2.178843 3.533403 3.968330 3.407292 2.476385 21 H 2.151846 2.787219 2.881590 2.751616 3.065048 22 C 2.515581 4.136625 3.740186 2.795136 3.077525 23 H 2.872243 4.747713 4.458864 3.321194 3.049407 24 H 3.456935 4.886756 4.516193 3.753824 4.063987 25 C 2.961355 4.270145 3.356143 2.388071 3.640650 26 H 3.444765 4.314806 3.276163 2.725004 4.320982 27 H 3.932819 5.345735 4.386760 3.355122 4.457513 28 C 2.571555 3.670262 2.612131 1.472235 3.102753 29 H 3.510668 4.199917 2.892326 2.152459 4.078639 30 H 2.895254 4.260341 3.416092 2.143321 3.040026 6 7 8 9 10 6 H 0.000000 7 C 3.420404 0.000000 8 H 3.930669 1.108585 0.000000 9 H 4.238893 1.112749 1.770134 0.000000 10 C 3.714922 1.535598 2.183702 2.177293 0.000000 11 H 4.816790 2.174464 2.614792 2.400282 1.105418 12 H 3.666029 2.173086 2.410417 3.067572 1.106955 13 C 3.453572 2.534040 3.480359 2.953761 1.534964 14 H 4.236030 3.491152 4.326098 3.898287 2.175766 15 H 4.009492 2.775840 3.836705 2.773091 2.170664 16 C 2.173627 3.043167 3.932455 3.681767 2.556435 17 H 2.294978 3.642317 4.335918 4.462141 2.934147 18 H 2.736771 3.951936 4.921282 4.404470 3.493468 19 C 3.550535 4.134385 4.954489 4.020839 4.943365 20 H 3.995941 5.129431 5.981865 5.061985 5.784690 21 H 3.661023 3.695614 4.663547 3.482780 4.278038 22 C 4.759513 4.627078 5.272856 4.235771 5.722392 23 H 5.171163 5.493209 6.042704 5.198469 6.642698 24 H 5.617489 5.207624 5.931428 4.638299 6.183033 25 C 4.926733 3.932349 4.335355 3.425469 5.270015 26 H 5.145282 3.461307 3.940997 2.703739 4.706706 27 H 5.943666 4.865658 5.128446 4.282806 6.253514 28 C 4.098382 3.347374 3.476217 3.235405 4.813243 29 H 4.643564 3.172567 2.991005 3.014054 4.707574 30 H 4.448814 4.313362 4.334357 4.314566 5.757840 11 12 13 14 15 11 H 0.000000 12 H 1.769939 0.000000 13 C 2.179749 2.173558 0.000000 14 H 2.483871 2.522910 1.105408 0.000000 15 H 2.522260 3.087053 1.106999 1.770195 0.000000 16 C 3.513196 2.803801 1.545997 2.183181 2.176896 17 H 3.884365 2.755372 2.167381 2.402778 3.062963 18 H 4.332454 3.846565 2.177935 2.580705 2.416467 19 C 5.704529 5.641608 4.408560 5.384585 3.983406 20 H 6.571360 6.440915 5.033537 5.902758 4.601148 21 H 4.938238 5.094804 3.594698 4.522369 3.004054 22 C 6.333077 6.499476 5.473275 6.501745 4.930072 23 H 7.319717 7.334753 6.400586 7.433028 5.933588 24 H 6.663685 7.069072 5.819534 6.777063 5.094062 25 C 5.767116 6.029127 5.440509 6.519924 4.983460 26 H 5.033476 5.582605 4.930549 5.964235 4.364067 27 H 6.671804 7.006910 6.504629 7.576827 6.013412 28 C 5.456691 5.333312 5.239390 6.341907 5.099076 29 H 5.207991 5.177688 5.435941 6.505933 5.356639 30 H 6.466253 6.165460 6.152818 7.250985 6.073525 16 17 18 19 20 16 C 0.000000 17 H 1.110368 0.000000 18 H 1.105058 1.768481 0.000000 19 C 3.793518 4.756173 3.658580 0.000000 20 H 4.239247 5.133799 3.838040 1.103236 0.000000 21 H 3.253629 4.321222 3.072872 1.108759 1.769591 22 C 5.120679 6.106501 5.111870 1.552491 2.190616 23 H 5.866461 6.777645 5.820861 2.176259 2.441147 24 H 5.639437 6.691971 5.501870 2.174974 2.554069 25 C 5.348577 6.288753 5.636820 2.615412 3.548310 26 H 5.144675 6.131745 5.469813 2.968968 3.964755 27 H 6.451998 7.383439 6.731170 3.543095 4.341041 28 C 4.984840 5.736906 5.502383 3.062078 4.044763 29 H 5.413677 6.099908 6.079460 4.037879 5.072057 30 H 5.700368 6.367587 6.174252 3.526584 4.331878 21 22 23 24 25 21 H 0.000000 22 C 2.185782 0.000000 23 H 3.079243 1.106144 0.000000 24 H 2.436615 1.106230 1.771042 0.000000 25 C 2.967632 1.545109 2.172548 2.168970 0.000000 26 H 2.899437 2.173402 3.069522 2.417278 1.107330 27 H 3.965783 2.174838 2.421825 2.542325 1.104463 28 C 3.518430 2.599097 2.960297 3.527053 1.550493 29 H 4.310102 3.542085 3.970207 4.336630 2.199987 30 H 4.229389 2.973691 2.916690 3.976793 2.203674 26 27 28 29 30 26 H 0.000000 27 H 1.772783 0.000000 28 C 2.170012 2.181665 0.000000 29 H 2.439148 2.585607 1.104909 0.000000 30 H 3.088916 2.473690 1.106126 1.773370 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6941300 0.6830065 0.5977379 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8922477378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000202 0.000005 -0.000089 Rot= 1.000000 -0.000050 0.000029 -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) = 0.652191859012E-01 A.U. after 14 cycles NFock= 13 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=8.44D-03 Max=6.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.03D-03 Max=1.79D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=5.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.92D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.71D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.31D-06 Max=3.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.06D-07 Max=7.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=7.91D-08 Max=1.02D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.13D-08 Max=1.43D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.11D-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 0.042562526 -0.006304343 0.006232214 2 6 -0.025890687 -0.008103202 0.000607777 3 6 -0.001146637 0.011484490 -0.002557471 4 6 0.001127456 0.006061084 0.002496287 5 1 0.004913391 -0.001381374 0.000208373 6 1 0.001930758 0.002596186 -0.001034852 7 6 0.003082844 0.004993631 -0.003161382 8 1 0.000599154 0.000636857 0.000057014 9 1 0.000252116 0.000326002 -0.000180381 10 6 0.000203407 -0.001621414 -0.001865640 11 1 0.000149241 -0.000316554 -0.000054113 12 1 0.000144011 -0.000260588 -0.000076314 13 6 -0.006037592 -0.001991991 -0.002829567 14 1 -0.000491437 -0.000572591 -0.000624222 15 1 -0.000156480 0.000136871 0.000021566 16 6 -0.015962420 -0.003699301 0.001707346 17 1 -0.001725609 0.000013853 -0.000315534 18 1 -0.000675984 -0.000245762 0.000355259 19 6 0.002053571 0.001231713 -0.000182703 20 1 -0.000200719 0.000168980 -0.000538463 21 1 -0.000543946 -0.000395457 0.000899758 22 6 0.000593506 -0.000711807 -0.003684856 23 1 0.000168847 -0.000017092 -0.000521223 24 1 -0.000200680 -0.000272860 -0.000364533 25 6 -0.001473205 -0.000297064 0.001593692 26 1 -0.000135529 -0.000098475 0.000194181 27 1 -0.000148045 -0.000094520 0.000265570 28 6 -0.002451416 -0.000957004 0.003081059 29 1 -0.000476808 0.000026201 0.000114933 30 1 -0.000063634 -0.000334466 0.000156224 ------------------------------------------------------------------- Cartesian Forces: Max 0.042562526 RMS 0.006026421 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 = 0.000001103 at pt 29 Maximum DWI gradient std dev = 0.001785104 at pt 47 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.14043 # 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 -0.973856 -1.085953 -0.810831 2 6 0 0.960742 -0.900779 -0.895770 3 6 0 0.513671 0.474987 -0.609025 4 6 0 -0.813857 0.393075 -0.846210 5 1 0 -1.407101 -1.607824 -1.655609 6 1 0 1.021598 -1.211290 -1.943946 7 6 0 1.294998 1.541238 0.055874 8 1 0 1.316397 2.453047 -0.574304 9 1 0 0.760757 1.832746 0.987753 10 6 0 2.723883 1.097534 0.400551 11 1 0 3.153953 1.778138 1.158107 12 1 0 3.366314 1.186588 -0.496490 13 6 0 2.748869 -0.349439 0.912083 14 1 0 3.777607 -0.626063 1.207465 15 1 0 2.131730 -0.426744 1.827823 16 6 0 2.221208 -1.351860 -0.140849 17 1 0 3.022527 -1.518678 -0.891045 18 1 0 2.047709 -2.330628 0.341082 19 6 0 -1.496520 -1.468617 0.560986 20 1 0 -1.772290 -2.535860 0.607638 21 1 0 -0.689673 -1.323939 1.307791 22 6 0 -2.715895 -0.590288 0.949485 23 1 0 -3.598880 -0.935741 0.379793 24 1 0 -2.947996 -0.761775 2.017584 25 6 0 -2.534419 0.926794 0.721418 26 1 0 -1.849568 1.327292 1.493978 27 1 0 -3.504150 1.435100 0.866885 28 6 0 -1.964878 1.293409 -0.672418 29 1 0 -1.675908 2.359400 -0.709823 30 1 0 -2.723737 1.143174 -1.463107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.945295 0.000000 3 C 2.165640 1.474730 0.000000 4 C 1.488078 2.196751 1.351035 0.000000 5 H 1.083373 2.585332 3.020397 2.238450 0.000000 6 H 2.298150 1.094894 2.209872 2.673557 2.477691 7 C 3.577850 2.642120 1.479680 2.565015 4.488552 8 H 4.222053 3.387917 2.135017 2.975802 5.007727 9 H 3.842213 3.325630 2.110512 2.813447 4.850205 10 C 4.461876 2.963507 2.508356 3.816580 5.348998 11 H 5.396160 4.025566 3.433955 4.656093 6.339159 12 H 4.909208 3.209876 2.942212 4.269167 5.651351 13 C 4.167681 2.601866 2.826580 4.041773 5.044665 14 H 5.182800 3.526159 3.894256 5.132033 6.003519 15 H 4.128162 3.002313 3.060958 4.061901 5.104172 16 C 3.275366 1.536931 2.544061 3.571268 3.940132 17 H 4.020542 2.152390 3.216924 4.286566 4.496010 18 H 3.464964 2.180773 3.335784 4.125140 4.055235 19 C 1.517067 2.912510 3.031071 2.431487 2.222760 20 H 2.179858 3.521816 3.971283 3.407481 2.473237 21 H 2.150804 2.785430 2.891082 2.757405 3.062194 22 C 2.525687 4.125413 3.740836 2.794507 3.087853 23 H 2.886330 4.734811 4.458810 3.320420 3.065689 24 H 3.464427 4.877006 4.517941 3.753604 4.072162 25 C 2.972254 4.262800 3.356346 2.388022 3.653134 26 H 3.450040 4.309645 3.276270 2.724324 4.327884 27 H 3.946243 5.338402 4.386685 3.355322 4.474369 28 C 2.581211 3.663822 2.610945 1.471616 3.113668 29 H 3.517604 4.197054 2.890575 2.151318 4.087252 30 H 2.908016 4.251470 3.414197 2.142628 3.055909 6 7 8 9 10 6 H 0.000000 7 C 3.413274 0.000000 8 H 3.923034 1.108593 0.000000 9 H 4.234272 1.113009 1.770179 0.000000 10 C 3.704742 1.535379 2.183753 2.176972 0.000000 11 H 4.806907 2.174110 2.614070 2.399873 1.105474 12 H 3.652758 2.172840 2.410836 3.067478 1.106946 13 C 3.447195 2.534067 3.480697 2.953007 1.534933 14 H 4.227230 3.490946 4.325873 3.898127 2.175369 15 H 4.009258 2.777207 3.837731 2.773189 2.170524 16 C 2.170250 3.044106 3.934957 3.680812 2.558384 17 H 2.281842 3.639244 4.334260 4.458423 2.932912 18 H 2.743570 3.954651 4.925069 4.405465 3.494717 19 C 3.561155 4.136054 4.957907 4.021994 4.941931 20 H 4.008850 5.131805 5.985497 5.064142 5.784463 21 H 3.676267 3.703438 4.672497 3.488673 4.282404 22 C 4.767226 4.629169 5.276666 4.237885 5.721998 23 H 5.179238 5.494578 6.046002 5.200056 6.641685 24 H 5.626141 5.211062 5.936162 4.641869 6.184015 25 C 4.931615 3.935088 4.340176 3.427808 5.270849 26 H 5.148526 3.464421 3.945688 2.706575 4.707954 27 H 5.948659 4.868349 5.133314 4.285110 6.254584 28 C 4.099919 3.349420 3.481544 3.236686 4.813950 29 H 4.642136 3.175210 2.996836 3.016035 4.709926 30 H 4.449971 4.314625 4.339173 4.315545 5.757767 11 12 13 14 15 11 H 0.000000 12 H 1.769949 0.000000 13 C 2.179726 2.173637 0.000000 14 H 2.484263 2.521573 1.105474 0.000000 15 H 2.520905 3.086984 1.106986 1.770164 0.000000 16 C 3.514852 2.807395 1.546589 2.183371 2.177043 17 H 3.883979 2.755418 2.166398 2.402219 3.062366 18 H 4.332813 3.848513 2.177791 2.578509 2.417072 19 C 5.703059 5.640525 4.404447 5.379986 3.981781 20 H 6.571261 6.440572 5.031302 5.899870 4.602021 21 H 4.941534 5.099922 3.595804 4.522575 3.005946 22 C 6.333094 6.499338 5.470196 6.498723 4.929269 23 H 7.319267 7.333899 6.396952 7.429233 5.932602 24 H 6.665106 7.070162 5.817768 6.775577 5.094298 25 C 5.768280 6.030708 5.438589 6.518379 4.982885 26 H 5.035008 5.584549 4.929062 5.963454 4.363351 27 H 6.673292 7.008838 6.502835 7.575511 6.012737 28 C 5.457858 5.335163 5.237270 6.339910 5.098267 29 H 5.211006 5.181216 5.435718 6.506136 5.357271 30 H 6.466930 6.166438 6.149702 7.247733 6.072102 16 17 18 19 20 16 C 0.000000 17 H 1.110286 0.000000 18 H 1.104692 1.768522 0.000000 19 C 3.785196 4.746861 3.654174 0.000000 20 H 4.232035 5.125523 3.834784 1.103282 0.000000 21 H 3.251549 4.318939 3.072656 1.108897 1.769470 22 C 5.113102 6.097454 5.107922 1.552182 2.189178 23 H 5.858127 6.767413 5.816458 2.176397 2.439001 24 H 5.632735 6.684323 5.498094 2.174416 2.552961 25 C 5.343385 6.281721 5.634834 2.615524 3.547359 26 H 5.140208 6.125781 5.467936 2.968540 3.964279 27 H 6.446891 7.376492 6.729065 3.543406 4.339939 28 C 4.980294 5.729733 5.501062 3.060953 4.042145 29 H 5.411534 6.094885 6.079975 4.037431 5.070361 30 H 5.694388 6.358637 6.171637 3.524836 4.327647 21 22 23 24 25 21 H 0.000000 22 C 2.184537 0.000000 23 H 3.078208 1.106142 0.000000 24 H 2.433075 1.106397 1.770953 0.000000 25 C 2.968622 1.544825 2.172285 2.168492 0.000000 26 H 2.899836 2.173501 3.069661 2.417624 1.107370 27 H 3.965851 2.174940 2.422214 2.541589 1.104497 28 C 3.521063 2.596711 2.957401 3.525111 1.549697 29 H 4.313979 3.540555 3.967749 4.335745 2.199511 30 H 4.231069 2.970783 2.912738 3.974208 2.203364 26 27 28 29 30 26 H 0.000000 27 H 1.772712 0.000000 28 C 2.169727 2.181487 0.000000 29 H 2.439702 2.585112 1.105097 0.000000 30 H 3.089082 2.474495 1.106177 1.773299 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6930930 0.6843563 0.5984261 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9822048491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000174 -0.000010 -0.000080 Rot= 1.000000 -0.000048 0.000028 -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) = 0.620404196038E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=8.42D-03 Max=6.31D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.02D-03 Max=1.64D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.03D-04 Max=4.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.07D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.25D-05 Max=1.76D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=3.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.66D-07 Max=7.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=6.95D-08 Max=8.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=9.90D-09 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.21D-09 Max=8.24D-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 0.043111994 -0.006046056 0.006544465 2 6 -0.026059509 -0.007518942 0.001008130 3 6 -0.000860890 0.011610883 -0.002552215 4 6 0.001015113 0.005847236 0.002426326 5 1 0.004785688 -0.001320823 0.000289713 6 1 0.001695614 0.002430754 -0.000842608 7 6 0.003279340 0.005265540 -0.003216119 8 1 0.000628726 0.000648709 0.000040198 9 1 0.000273033 0.000366038 -0.000189586 10 6 0.000269615 -0.001731108 -0.001962617 11 1 0.000169707 -0.000342734 -0.000056311 12 1 0.000153421 -0.000280918 -0.000082209 13 6 -0.006406091 -0.002149405 -0.002980345 14 1 -0.000525916 -0.000611365 -0.000653488 15 1 -0.000173805 0.000141317 0.000017752 16 6 -0.016650744 -0.003736946 0.001729925 17 1 -0.001794766 -0.000027184 -0.000315714 18 1 -0.000777621 -0.000243190 0.000356210 19 6 0.002718790 0.001118706 -0.000282703 20 1 -0.000178723 0.000169180 -0.000605479 21 1 -0.000548814 -0.000432532 0.000939472 22 6 0.000808144 -0.000827167 -0.004018523 23 1 0.000202794 -0.000029016 -0.000569918 24 1 -0.000194073 -0.000311704 -0.000401176 25 6 -0.001499397 -0.000374579 0.001656973 26 1 -0.000139213 -0.000105604 0.000199233 27 1 -0.000152125 -0.000106653 0.000272307 28 6 -0.002572183 -0.001070980 0.002977628 29 1 -0.000487276 0.000015184 0.000105277 30 1 -0.000090835 -0.000346639 0.000165403 ------------------------------------------------------------------- Cartesian Forces: Max 0.043111994 RMS 0.006104775 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 = 0.000001073 at pt 29 Maximum DWI gradient std dev = 0.001538023 at pt 47 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.31879 # 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 -0.954857 -1.088551 -0.807891 2 6 0 0.949292 -0.903942 -0.895215 3 6 0 0.513340 0.480121 -0.610144 4 6 0 -0.813422 0.395603 -0.845157 5 1 0 -1.382454 -1.614575 -1.653912 6 1 0 1.029893 -1.199125 -1.948227 7 6 0 1.296481 1.543610 0.054449 8 1 0 1.319764 2.456471 -0.574146 9 1 0 0.762241 1.834771 0.986736 10 6 0 2.724018 1.096748 0.399667 11 1 0 3.154899 1.776275 1.157806 12 1 0 3.367141 1.185062 -0.496938 13 6 0 2.745974 -0.350419 0.910742 14 1 0 3.774772 -0.629364 1.203980 15 1 0 2.130767 -0.425993 1.827910 16 6 0 2.213753 -1.353509 -0.140078 17 1 0 3.012984 -1.518947 -0.892693 18 1 0 2.043365 -2.331893 0.342954 19 6 0 -1.495180 -1.468151 0.560846 20 1 0 -1.773155 -2.534999 0.604306 21 1 0 -0.692510 -1.326292 1.312824 22 6 0 -2.715488 -0.590681 0.947645 23 1 0 -3.597719 -0.935930 0.376675 24 1 0 -2.948997 -0.763511 2.015388 25 6 0 -2.535081 0.926611 0.722157 26 1 0 -1.850304 1.326720 1.495031 27 1 0 -3.504956 1.434506 0.868327 28 6 0 -1.966033 1.292911 -0.671134 29 1 0 -1.678482 2.359447 -0.709303 30 1 0 -2.724281 1.141326 -1.462221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.915069 0.000000 3 C 2.157646 1.478834 0.000000 4 C 1.491343 2.190544 1.350064 0.000000 5 H 1.084109 2.552971 3.011849 2.240245 0.000000 6 H 2.291687 1.096569 2.208429 2.675394 2.465490 7 C 3.569373 2.648191 1.478514 2.564937 4.479880 8 H 4.218497 3.395985 2.134848 2.978440 5.004128 9 H 3.836003 3.328254 2.108804 2.812427 4.844659 10 C 4.446105 2.971385 2.507398 3.815058 5.332126 11 H 5.381570 4.032762 3.432710 4.654642 6.323860 12 H 4.893432 3.220024 2.941757 4.268678 5.633401 13 C 4.146648 2.606901 2.826224 4.038444 5.021898 14 H 5.160220 3.530630 3.893448 5.128454 5.977889 15 H 4.111874 3.006614 3.062878 4.060611 5.087095 16 C 3.249041 1.539871 2.544516 3.566556 3.910569 17 H 3.992017 2.153384 3.213148 4.278919 4.461891 18 H 3.443789 2.183828 3.340179 4.124570 4.029672 19 C 1.519699 2.900670 3.033337 2.432122 2.222453 20 H 2.180854 3.510075 3.974153 3.407412 2.469691 21 H 2.150065 2.783762 2.900863 2.763408 3.059518 22 C 2.535666 4.113986 3.741477 2.793698 3.097328 23 H 2.900208 4.721656 4.458679 3.319362 3.080786 24 H 3.471764 4.867031 4.519714 3.753258 4.079477 25 C 2.983124 4.255311 3.356673 2.388002 3.664953 26 H 3.455258 4.304285 3.276478 2.723708 4.334275 27 H 3.959611 5.330923 4.386734 3.355548 4.490389 28 C 2.590857 3.657252 2.609912 1.471039 3.124083 29 H 3.524491 4.193980 2.888907 2.150225 4.095457 30 H 2.920848 4.242611 3.412538 2.142020 3.071194 6 7 8 9 10 6 H 0.000000 7 C 3.406520 0.000000 8 H 3.916058 1.108598 0.000000 9 H 4.229677 1.113259 1.770224 0.000000 10 C 3.695091 1.535162 2.183824 2.176671 0.000000 11 H 4.797510 2.173763 2.613436 2.399479 1.105528 12 H 3.640510 2.172606 2.411264 3.067395 1.106936 13 C 3.440776 2.534090 3.481034 2.952292 1.534917 14 H 4.218459 3.490725 4.325641 3.898012 2.174963 15 H 4.008599 2.778585 3.838776 2.773354 2.170384 16 C 2.166740 3.045083 3.937459 3.679908 2.560362 17 H 2.269160 3.636305 4.332714 4.454831 2.931818 18 H 2.749510 3.957347 4.928804 4.406453 3.496010 19 C 3.569848 4.137694 4.961328 4.023260 4.940274 20 H 4.019585 5.134205 5.989129 5.066495 5.784118 21 H 3.690163 3.711595 4.681795 3.494990 4.286915 22 C 4.773276 4.631295 5.280553 4.240158 5.721531 23 H 5.185483 5.495921 6.049304 5.201750 6.640532 24 H 5.633079 5.214612 5.941068 4.645695 6.184999 25 C 4.935458 3.937943 4.345193 3.430319 5.271723 26 H 5.150870 3.467647 3.950590 2.709589 4.709260 27 H 5.952633 4.871150 5.138391 4.287564 6.255704 28 C 4.100827 3.351615 3.487082 3.238151 4.814735 29 H 4.640438 3.177942 3.002859 3.018106 4.712348 30 H 4.450588 4.316092 4.344259 4.316722 5.757827 11 12 13 14 15 11 H 0.000000 12 H 1.769960 0.000000 13 C 2.179699 2.173733 0.000000 14 H 2.484648 2.520203 1.105542 0.000000 15 H 2.519499 3.086914 1.106972 1.770141 0.000000 16 C 3.516506 2.811049 1.547150 2.183497 2.177188 17 H 3.883707 2.755669 2.165440 2.401607 3.061786 18 H 4.333191 3.850555 2.177678 2.576381 2.417682 19 C 5.701395 5.639203 4.399902 5.374903 3.979829 20 H 6.571086 6.440049 5.028799 5.896656 4.602795 21 H 4.944949 5.105184 3.596828 4.522628 3.007781 22 C 6.333095 6.499112 5.466869 6.495435 4.928304 23 H 7.318748 7.332877 6.393003 7.425095 5.931414 24 H 6.666597 7.071232 5.815804 6.773879 5.094416 25 C 5.769540 6.032347 5.436535 6.516706 4.982205 26 H 5.036654 5.586568 4.927470 5.962588 4.362539 27 H 6.674899 7.010841 6.500914 7.574078 6.011958 28 C 5.459177 5.337108 5.235062 6.337825 5.097414 29 H 5.214189 5.184842 5.435414 6.506275 5.357846 30 H 6.467802 6.167585 6.146539 7.244422 6.070663 16 17 18 19 20 16 C 0.000000 17 H 1.110211 0.000000 18 H 1.104350 1.768578 0.000000 19 C 3.776324 4.736972 3.648949 0.000000 20 H 4.224389 5.116688 3.830846 1.103324 0.000000 21 H 3.249313 4.316493 3.071953 1.108997 1.769396 22 C 5.105141 6.088014 5.103348 1.552005 2.187749 23 H 5.849326 6.756671 5.811341 2.176660 2.436775 24 H 5.625666 6.676289 5.493681 2.173889 2.551848 25 C 5.337960 6.274513 5.632390 2.615778 3.546429 26 H 5.135540 6.119691 5.465656 2.968184 3.963864 27 H 6.441548 7.369370 6.726489 3.543890 4.338872 28 C 4.975557 5.722433 5.499351 3.059892 4.039411 29 H 5.409210 6.089780 6.080137 4.037002 5.068543 30 H 5.688272 6.349615 6.168659 3.523188 4.323255 21 22 23 24 25 21 H 0.000000 22 C 2.183327 0.000000 23 H 3.077173 1.106135 0.000000 24 H 2.429413 1.106559 1.770861 0.000000 25 C 2.969768 1.544527 2.172007 2.168014 0.000000 26 H 2.900372 2.173614 3.069815 2.418049 1.107403 27 H 3.966035 2.175070 2.422662 2.540890 1.104527 28 C 3.523943 2.594234 2.954325 3.523137 1.548952 29 H 4.318080 3.538942 3.965139 4.334861 2.199059 30 H 4.232978 2.967723 2.908509 3.971482 2.203045 26 27 28 29 30 26 H 0.000000 27 H 1.772639 0.000000 28 C 2.169518 2.181347 0.000000 29 H 2.440315 2.584655 1.105279 0.000000 30 H 3.089263 2.475249 1.106226 1.773246 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6921590 0.6857469 0.5991331 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0800026612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000145 -0.000027 -0.000074 Rot= 1.000000 -0.000045 0.000026 -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) = 0.588565940665E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=8.39D-03 Max=6.56D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.97D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.17D-05 Max=8.91D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.17D-05 Max=1.77D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.05D-06 Max=3.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.26D-07 Max=6.44D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=6.07D-08 Max=6.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=8.56D-09 Max=9.21D-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 0.043018062 -0.005726683 0.006798477 2 6 -0.025788169 -0.006816086 0.001420757 3 6 -0.000605583 0.011655124 -0.002528598 4 6 0.000931015 0.005592391 0.002345240 5 1 0.004590457 -0.001247460 0.000365662 6 1 0.001444444 0.002234706 -0.000659487 7 6 0.003458109 0.005507873 -0.003247660 8 1 0.000655667 0.000654823 0.000020781 9 1 0.000293946 0.000407007 -0.000197880 10 6 0.000338919 -0.001839996 -0.002050425 11 1 0.000190685 -0.000368166 -0.000058789 12 1 0.000161729 -0.000301351 -0.000088249 13 6 -0.006736264 -0.002298759 -0.003102721 14 1 -0.000558089 -0.000646764 -0.000675967 15 1 -0.000191989 0.000144754 0.000013305 16 6 -0.017192045 -0.003741766 0.001754031 17 1 -0.001845066 -0.000076466 -0.000308142 18 1 -0.000880299 -0.000237768 0.000356892 19 6 0.003395220 0.000992528 -0.000356538 20 1 -0.000148011 0.000166667 -0.000666626 21 1 -0.000543721 -0.000465251 0.000967927 22 6 0.001043263 -0.000956443 -0.004332097 23 1 0.000240293 -0.000043190 -0.000619113 24 1 -0.000187290 -0.000350622 -0.000436979 25 6 -0.001507162 -0.000461845 0.001699219 26 1 -0.000141379 -0.000112663 0.000201937 27 1 -0.000154997 -0.000120471 0.000276965 28 6 -0.002670320 -0.001188358 0.002842845 29 1 -0.000495133 0.000003227 0.000092866 30 1 -0.000116292 -0.000358992 0.000172365 ------------------------------------------------------------------- Cartesian Forces: Max 0.043018062 RMS 0.006103725 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 = 0.000001057 at pt 29 Maximum DWI gradient std dev = 0.001338949 at pt 47 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.49716 # 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 -0.935843 -1.091020 -0.804821 2 6 0 0.937938 -0.906803 -0.894475 3 6 0 0.513115 0.485310 -0.611261 4 6 0 -0.813016 0.398036 -0.844131 5 1 0 -1.358735 -1.620975 -1.651803 6 1 0 1.036931 -1.187908 -1.951567 7 6 0 1.298056 1.546109 0.053000 8 1 0 1.323303 2.459950 -0.574095 9 1 0 0.763851 1.837036 0.985666 10 6 0 2.724184 1.095905 0.398737 11 1 0 3.155968 1.774261 1.157489 12 1 0 3.368018 1.183411 -0.497423 13 6 0 2.742911 -0.351473 0.909340 14 1 0 3.771744 -0.632877 1.200358 15 1 0 2.129696 -0.425220 1.827973 16 6 0 2.206012 -1.355172 -0.139288 17 1 0 3.003127 -1.519502 -0.894295 18 1 0 2.038432 -2.333136 0.344852 19 6 0 -1.493526 -1.467738 0.560678 20 1 0 -1.773845 -2.534152 0.600637 21 1 0 -0.695321 -1.328829 1.318031 22 6 0 -2.714968 -0.591138 0.945653 23 1 0 -3.596338 -0.936202 0.373263 24 1 0 -2.949973 -0.765471 2.012984 25 6 0 -2.535750 0.926384 0.722918 26 1 0 -1.851055 1.326105 1.496103 27 1 0 -3.505783 1.433827 0.869803 28 6 0 -1.967239 1.292355 -0.669903 29 1 0 -1.681119 2.359430 -0.708850 30 1 0 -2.724958 1.139391 -1.461295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.884947 0.000000 3 C 2.149828 1.482788 0.000000 4 C 1.494630 2.184257 1.349248 0.000000 5 H 1.084928 2.521566 3.003829 2.241996 0.000000 6 H 2.283911 1.098300 2.206912 2.676553 2.452881 7 C 3.560984 2.654085 1.477386 2.565062 4.471612 8 H 4.215016 3.403847 2.134711 2.981320 5.000873 9 H 3.829923 3.330748 2.107179 2.811652 4.839364 10 C 4.430236 2.978911 2.506342 3.813598 5.315673 11 H 5.366880 4.039593 3.431405 4.653312 6.308905 12 H 4.877576 3.229850 2.941220 4.268263 5.615992 13 C 4.125349 2.611526 2.825671 4.034977 4.999459 14 H 5.137315 3.534659 3.892424 5.124719 5.952560 15 H 4.095414 3.010637 3.064679 4.059242 5.070288 16 C 3.222416 1.542516 2.544805 3.561612 3.881466 17 H 3.963217 2.154160 3.209289 4.271115 4.428313 18 H 3.422121 2.186652 3.344305 4.123559 4.004316 19 C 1.522339 2.888622 3.035530 2.432631 2.221874 20 H 2.181786 3.498199 3.976938 3.407092 2.465703 21 H 2.149629 2.782234 2.910942 2.769632 3.057022 22 C 2.545452 4.102370 3.742091 2.792707 3.105915 23 H 2.913776 4.708257 4.458429 3.318000 3.094620 24 H 3.478898 4.856866 4.521515 3.752791 4.085901 25 C 2.993929 4.247710 3.357106 2.388013 3.676099 26 H 3.460399 4.298747 3.276770 2.723147 4.340158 27 H 3.972885 5.323334 4.386887 3.355805 4.505566 28 C 2.600473 3.650586 2.609007 1.470507 3.133991 29 H 3.531325 4.190727 2.887303 2.149179 4.103257 30 H 2.933705 4.233793 3.411085 2.141499 3.085851 6 7 8 9 10 6 H 0.000000 7 C 3.400194 0.000000 8 H 3.909770 1.108598 0.000000 9 H 4.225185 1.113499 1.770272 0.000000 10 C 3.685994 1.534946 2.183916 2.176389 0.000000 11 H 4.788631 2.173427 2.612893 2.399101 1.105580 12 H 3.629277 2.172385 2.411698 3.067322 1.106925 13 C 3.434353 2.534115 3.481374 2.951622 1.534917 14 H 4.209737 3.490493 4.325404 3.897946 2.174549 15 H 4.007587 2.779980 3.839844 2.773592 2.170243 16 C 2.163119 3.046110 3.939973 3.679067 2.562372 17 H 2.256924 3.633539 4.331324 4.451399 2.930886 18 H 2.754649 3.960035 4.932499 4.407440 3.497353 19 C 3.576716 4.139316 4.964773 4.024660 4.938377 20 H 4.028223 5.136635 5.992777 5.069066 5.783628 21 H 3.702814 3.720097 4.691463 3.501763 4.291556 22 C 4.777736 4.633467 5.284544 4.242618 5.720980 23 H 5.189931 5.497230 6.052620 5.203569 6.639211 24 H 5.638398 5.218304 5.946193 4.649829 6.185999 25 C 4.938335 3.940928 4.350443 3.433029 5.272641 26 H 5.152393 3.471002 3.955739 2.712809 4.710629 27 H 5.955659 4.874079 5.143719 4.290195 6.256884 28 C 4.101147 3.353972 3.492867 3.239820 4.815604 29 H 4.638507 3.180785 3.009123 3.020291 4.714865 30 H 4.450674 4.317772 4.349646 4.318115 5.758018 11 12 13 14 15 11 H 0.000000 12 H 1.769973 0.000000 13 C 2.179665 2.173847 0.000000 14 H 2.485022 2.518801 1.105612 0.000000 15 H 2.518035 3.086844 1.106959 1.770126 0.000000 16 C 3.518152 2.814768 1.547673 2.183546 2.177327 17 H 3.883561 2.756155 2.164510 2.400926 3.061222 18 H 4.333587 3.852704 2.177596 2.574323 2.418289 19 C 5.699520 5.637622 4.394884 5.369287 3.977513 20 H 6.570811 6.439314 5.025980 5.893053 4.603432 21 H 4.948471 5.110572 3.597734 4.522484 3.009530 22 C 6.333078 6.498786 5.463259 6.491845 4.927148 23 H 7.318146 7.331652 6.388690 7.420561 5.929987 24 H 6.668180 7.072291 5.813635 6.771959 5.094412 25 C 5.770909 6.034051 5.434329 6.514884 4.981401 26 H 5.038431 5.588670 4.925757 5.961623 4.361611 27 H 6.676645 7.012928 6.498849 7.572512 6.011054 28 C 5.460663 5.339156 5.232752 6.335639 5.096501 29 H 5.217572 5.188595 5.435032 6.506358 5.358363 30 H 6.468878 6.168902 6.143303 7.241027 6.069181 16 17 18 19 20 16 C 0.000000 17 H 1.110150 0.000000 18 H 1.104033 1.768650 0.000000 19 C 3.766856 4.726470 3.642831 0.000000 20 H 4.216248 5.107231 3.826133 1.103365 0.000000 21 H 3.246877 4.313846 3.070687 1.109058 1.769371 22 C 5.096753 6.078148 5.098071 1.551952 2.186333 23 H 5.839993 6.745361 5.805417 2.177034 2.434466 24 H 5.618204 6.667852 5.488572 2.173387 2.550732 25 C 5.332279 6.267128 5.629435 2.616175 3.545527 26 H 5.130648 6.113474 5.462923 2.967896 3.963509 27 H 6.435945 7.362072 6.723385 3.544548 4.337847 28 C 4.970611 5.715018 5.497210 3.058897 4.036562 29 H 5.406705 6.084626 6.079928 4.036596 5.066607 30 H 5.681991 6.340518 6.165265 3.521636 4.318691 21 22 23 24 25 21 H 0.000000 22 C 2.182161 0.000000 23 H 3.076141 1.106125 0.000000 24 H 2.425652 1.106714 1.770768 0.000000 25 C 2.971081 1.544216 2.171712 2.167538 0.000000 26 H 2.901052 2.173744 3.069986 2.418569 1.107428 27 H 3.966342 2.175230 2.423178 2.540216 1.104554 28 C 3.527076 2.591654 2.951039 3.521122 1.548254 29 H 4.322418 3.537242 3.962351 4.333980 2.198630 30 H 4.235113 2.964494 2.903961 3.968594 2.202716 26 27 28 29 30 26 H 0.000000 27 H 1.772563 0.000000 28 C 2.169382 2.181244 0.000000 29 H 2.440995 2.584238 1.105455 0.000000 30 H 3.089461 2.475963 1.106272 1.773209 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6913250 0.6871811 0.5998594 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1857069738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000117 -0.000046 -0.000070 Rot= 1.000000 -0.000042 0.000025 -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) = 0.557062031390E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=8.37D-03 Max=6.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.33D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.92D-04 Max=3.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.84D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.09D-05 Max=1.75D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.94D-06 Max=2.90D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.88D-07 Max=5.67D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=5.29D-08 Max=5.37D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.31D-09 Max=6.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042269066 -0.005354800 0.006991039 2 6 -0.025071911 -0.006013455 0.001824846 3 6 -0.000382764 0.011623852 -0.002490273 4 6 0.000873115 0.005306124 0.002257719 5 1 0.004338049 -0.001165017 0.000433780 6 1 0.001191563 0.002020764 -0.000492195 7 6 0.003618452 0.005721384 -0.003261005 8 1 0.000680301 0.000655839 -0.000000896 9 1 0.000314646 0.000448452 -0.000205517 10 6 0.000409825 -0.001948496 -0.002129468 11 1 0.000211888 -0.000392597 -0.000061743 12 1 0.000168832 -0.000322019 -0.000094485 13 6 -0.007024651 -0.002437911 -0.003193255 14 1 -0.000587628 -0.000678145 -0.000690904 15 1 -0.000211022 0.000147320 0.000008359 16 6 -0.017576883 -0.003721019 0.001785353 17 1 -0.001874962 -0.000134018 -0.000291776 18 1 -0.000982060 -0.000229763 0.000358594 19 6 0.004060557 0.000855037 -0.000396348 20 1 -0.000109030 0.000161192 -0.000718768 21 1 -0.000528186 -0.000492550 0.000984061 22 6 0.001294149 -0.001099600 -0.004618315 23 1 0.000280926 -0.000059456 -0.000668325 24 1 -0.000181206 -0.000388849 -0.000471323 25 6 -0.001496716 -0.000559374 0.001720342 26 1 -0.000142060 -0.000119663 0.000202351 27 1 -0.000156740 -0.000136108 0.000279652 28 6 -0.002745396 -0.001306211 0.002683445 29 1 -0.000500901 -0.000009247 0.000078054 30 1 -0.000139255 -0.000371670 0.000177001 ------------------------------------------------------------------- Cartesian Forces: Max 0.042269066 RMS 0.006023278 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 = 0.000001057 at pt 29 Maximum DWI gradient std dev = 0.001188560 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 2.67553 # 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 -0.916879 -1.093365 -0.801608 2 6 0 0.926747 -0.909344 -0.893543 3 6 0 0.512982 0.490586 -0.612383 4 6 0 -0.812624 0.400388 -0.843122 5 1 0 -1.335970 -1.627050 -1.649292 6 1 0 1.042778 -1.177601 -1.954080 7 6 0 1.299736 1.548756 0.051514 8 1 0 1.327052 2.463502 -0.574166 9 1 0 0.765610 1.839578 0.984531 10 6 0 2.724388 1.094993 0.397751 11 1 0 3.157176 1.772071 1.157146 12 1 0 3.368951 1.181608 -0.497954 13 6 0 2.739656 -0.352612 0.907872 14 1 0 3.768494 -0.636630 1.196594 15 1 0 2.128493 -0.424416 1.828011 16 6 0 2.197956 -1.356859 -0.138462 17 1 0 2.992941 -1.520405 -0.895818 18 1 0 2.032839 -2.334357 0.346808 19 6 0 -1.491537 -1.467381 0.560498 20 1 0 -1.774320 -2.533326 0.596633 21 1 0 -0.698081 -1.331554 1.323413 22 6 0 -2.714320 -0.591675 0.943491 23 1 0 -3.594699 -0.936574 0.369507 24 1 0 -2.950944 -0.767680 2.010344 25 6 0 -2.536425 0.926105 0.723702 26 1 0 -1.851824 1.325438 1.497196 27 1 0 -3.506636 1.433043 0.871322 28 6 0 -1.968501 1.291734 -0.668721 29 1 0 -1.683844 2.359345 -0.708473 30 1 0 -2.725768 1.137341 -1.460328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.855066 0.000000 3 C 2.142244 1.486626 0.000000 4 C 1.497962 2.177923 1.348558 0.000000 5 H 1.085829 2.491214 2.996362 2.243725 0.000000 6 H 2.274982 1.100075 2.205377 2.677087 2.439948 7 C 3.552746 2.659795 1.476301 2.565383 4.463791 8 H 4.211681 3.411500 2.134612 2.984459 4.998019 9 H 3.824031 3.333121 2.105643 2.811122 4.834373 10 C 4.414317 2.986021 2.505194 3.812178 5.299661 11 H 5.352137 4.046001 3.430044 4.652086 6.294321 12 H 4.861692 3.239279 2.940606 4.267906 5.599145 13 C 4.103813 2.615662 2.824931 4.031338 4.977349 14 H 5.114112 3.538160 3.891192 5.120791 5.927525 15 H 4.078808 3.014333 3.066370 4.057761 5.053758 16 C 3.195526 1.544794 2.544954 3.556410 3.852823 17 H 3.934200 2.154660 3.205405 4.263162 4.395289 18 H 3.399964 2.189195 3.348181 4.122065 3.979143 19 C 1.524943 2.876410 3.037660 2.433029 2.221006 20 H 2.182607 3.486217 3.979637 3.406527 2.461233 21 H 2.149494 2.780868 2.921331 2.776080 3.054701 22 C 2.554968 4.090596 3.742660 2.791527 3.113579 23 H 2.926912 4.694626 4.458019 3.316304 3.107115 24 H 3.485767 4.846557 4.523352 3.752208 4.091405 25 C 3.004624 4.240037 3.357630 2.388055 3.686569 26 H 3.465434 4.293057 3.277133 2.722635 4.345535 27 H 3.986010 5.315676 4.387132 3.356098 4.519895 28 C 2.610032 3.643865 2.608212 1.470022 3.143392 29 H 3.538096 4.187334 2.885747 2.148178 4.110657 30 H 2.946531 4.225048 3.409810 2.141066 3.099855 6 7 8 9 10 6 H 0.000000 7 C 3.394328 0.000000 8 H 3.904178 1.108594 0.000000 9 H 4.220856 1.113727 1.770320 0.000000 10 C 3.677446 1.534736 2.184029 2.176127 0.000000 11 H 4.780269 2.173103 2.612445 2.398738 1.105631 12 H 3.619013 2.172179 2.412138 3.067258 1.106911 13 C 3.427940 2.534151 3.481721 2.951005 1.534933 14 H 4.201063 3.490257 4.325164 3.897935 2.174127 15 H 4.006280 2.781400 3.840941 2.773910 2.170101 16 C 2.159407 3.047210 3.942520 3.678306 2.564417 17 H 2.245121 3.630996 4.330145 4.448168 2.930145 18 H 2.759057 3.962727 4.936170 4.408434 3.498753 19 C 3.581875 4.140936 4.968273 4.026225 4.936220 20 H 4.034870 5.139102 5.996463 5.071883 5.782960 21 H 3.714331 3.728966 4.701534 3.509033 4.296309 22 C 4.780692 4.635700 5.288674 4.245301 5.720334 23 H 5.192624 5.498498 6.055961 5.205532 6.637689 24 H 5.642209 5.222181 5.951594 4.654337 6.187034 25 C 4.940323 3.944067 4.355974 3.435971 5.273606 26 H 5.153177 3.474506 3.961184 2.716270 4.712069 27 H 5.957813 4.877160 5.149352 4.293037 6.258131 28 C 4.100923 3.356512 3.498951 3.241718 4.816563 29 H 4.636378 3.183769 3.015690 3.022622 4.717502 30 H 4.450246 4.319678 4.355381 4.319744 5.758338 11 12 13 14 15 11 H 0.000000 12 H 1.769986 0.000000 13 C 2.179619 2.173981 0.000000 14 H 2.485379 2.517364 1.105683 0.000000 15 H 2.516506 3.086772 1.106947 1.770121 0.000000 16 C 3.519788 2.818560 1.548149 2.183505 2.177451 17 H 3.883559 2.756911 2.163606 2.400151 3.060670 18 H 4.333997 3.854974 2.177543 2.572335 2.418881 19 C 5.697417 5.635761 4.389347 5.363086 3.974793 20 H 6.570409 6.438330 5.022784 5.888990 4.603884 21 H 4.952085 5.116064 3.598477 4.522090 3.011153 22 C 6.333041 6.498344 5.459328 6.487909 4.925767 23 H 7.317441 7.330184 6.383956 7.415568 5.928277 24 H 6.669888 7.073355 5.811252 6.769802 5.094286 25 C 5.772402 6.035825 5.431948 6.512893 4.980448 26 H 5.040356 5.590867 4.923905 5.960541 4.360544 27 H 6.678550 7.015114 6.496619 7.570791 6.009999 28 C 5.462333 5.341319 5.230321 6.333333 5.095508 29 H 5.221197 5.192506 5.434578 6.506393 5.358824 30 H 6.470169 6.170391 6.139967 7.237517 6.067628 16 17 18 19 20 16 C 0.000000 17 H 1.110106 0.000000 18 H 1.103745 1.768737 0.000000 19 C 3.756742 4.715316 3.635730 0.000000 20 H 4.207543 5.097077 3.820532 1.103409 0.000000 21 H 3.244187 4.310951 3.068761 1.109081 1.769394 22 C 5.087886 6.067819 5.092002 1.552013 2.184930 23 H 5.830053 6.733417 5.798577 2.177504 2.432073 24 H 5.610318 6.658989 5.482693 2.172903 2.549614 25 C 5.326313 6.259564 5.625907 2.616716 3.544660 26 H 5.125505 6.107133 5.459679 2.967667 3.963216 27 H 6.430053 7.354600 6.719687 3.545376 4.336871 28 C 4.965439 5.707505 5.494593 3.057971 4.033598 29 H 5.404022 6.079464 6.079325 4.036224 5.064555 30 H 5.675511 6.331344 6.161394 3.520176 4.313947 21 22 23 24 25 21 H 0.000000 22 C 2.181050 0.000000 23 H 3.075116 1.106111 0.000000 24 H 2.421821 1.106862 1.770676 0.000000 25 C 2.972572 1.543894 2.171399 2.167067 0.000000 26 H 2.901884 2.173893 3.070179 2.419200 1.107447 27 H 3.966782 2.175421 2.423770 2.539556 1.104576 28 C 3.530468 2.588958 2.947506 3.519058 1.547599 29 H 4.327011 3.535447 3.959355 4.333104 2.198226 30 H 4.237473 2.961077 2.899045 3.965524 2.202376 26 27 28 29 30 26 H 0.000000 27 H 1.772484 0.000000 28 C 2.169319 2.181183 0.000000 29 H 2.441752 2.583865 1.105624 0.000000 30 H 3.089678 2.476648 1.106315 1.773185 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6905872 0.6886616 0.6006059 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2993503132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000089 -0.000067 -0.000067 Rot= 1.000000 -0.000040 0.000024 -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) = 0.526270676943E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=8.35D-03 Max=6.93D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.86D-04 Max=3.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.55D-05 Max=7.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.03D-05 Max=1.68D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.83D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.54D-07 Max=4.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.64D-08 Max=4.63D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.23D-09 Max=6.05D-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 0.040854239 -0.004935854 0.007117713 2 6 -0.023906733 -0.005123716 0.002197353 3 6 -0.000191767 0.011518808 -0.002439753 4 6 0.000837595 0.004995149 0.002167475 5 1 0.004038211 -0.001076440 0.000492011 6 1 0.000948924 0.001800246 -0.000345068 7 6 0.003759444 0.005906055 -0.003260924 8 1 0.000702816 0.000652145 -0.000024560 9 1 0.000334886 0.000489963 -0.000212809 10 6 0.000480912 -0.002056825 -0.002200126 11 1 0.000233033 -0.000415720 -0.000065391 12 1 0.000174605 -0.000343063 -0.000100944 13 6 -0.007267033 -0.002564456 -0.003247825 14 1 -0.000614138 -0.000704739 -0.000697386 15 1 -0.000230903 0.000149165 0.000003051 16 6 -0.017793095 -0.003681972 0.001829260 17 1 -0.001882591 -0.000200109 -0.000265399 18 1 -0.001081157 -0.000219341 0.000362512 19 6 0.004692788 0.000706882 -0.000394837 20 1 -0.000062408 0.000152469 -0.000758544 21 1 -0.000501810 -0.000513270 0.000986975 22 6 0.001554945 -0.001256368 -0.004869327 23 1 0.000324139 -0.000077601 -0.000716943 24 1 -0.000176707 -0.000425651 -0.000503517 25 6 -0.001468274 -0.000667883 0.001720554 26 1 -0.000141285 -0.000126626 0.000200541 27 1 -0.000157411 -0.000153660 0.000280420 28 6 -0.002797105 -0.001421062 0.002505004 29 1 -0.000504980 -0.000021842 0.000061222 30 1 -0.000159141 -0.000384685 0.000179262 ------------------------------------------------------------------- Cartesian Forces: Max 0.040854239 RMS 0.005863391 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= -0.0000747913 Current lowest Hessian eigenvalue = 0.0000899287 Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001067 at pt 29 Maximum DWI gradient std dev = 0.001090873 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 2.85389 # 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 -0.898047 -1.095587 -0.798237 2 6 0 0.915801 -0.911537 -0.892417 3 6 0 0.512928 0.495987 -0.613520 4 6 0 -0.812232 0.402672 -0.842120 5 1 0 -1.314173 -1.632829 -1.646387 6 1 0 1.047521 -1.168143 -1.955877 7 6 0 1.301539 1.551581 0.049976 8 1 0 1.331059 2.467150 -0.574378 9 1 0 0.767544 1.842446 0.983313 10 6 0 2.724631 1.093997 0.396698 11 1 0 3.158546 1.769676 1.156768 12 1 0 3.369946 1.179621 -0.498542 13 6 0 2.736179 -0.353849 0.906335 14 1 0 3.764988 -0.640654 1.192683 15 1 0 2.127132 -0.423574 1.828020 16 6 0 2.189546 -1.358586 -0.137582 17 1 0 2.982409 -1.521739 -0.897215 18 1 0 2.026496 -2.335556 0.348867 19 6 0 -1.489188 -1.467083 0.560322 20 1 0 -1.774532 -2.532531 0.592303 21 1 0 -0.700760 -1.334473 1.328972 22 6 0 -2.713523 -0.592308 0.941143 23 1 0 -3.592752 -0.937067 0.365342 24 1 0 -2.951932 -0.770170 2.007436 25 6 0 -2.537107 0.925762 0.724509 26 1 0 -1.852611 1.324708 1.498312 27 1 0 -3.507521 1.432126 0.872896 28 6 0 -1.969829 1.291037 -0.667584 29 1 0 -1.686688 2.359188 -0.708181 30 1 0 -2.726710 1.135142 -1.459321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.825593 0.000000 3 C 2.134965 1.490374 0.000000 4 C 1.501356 2.171583 1.347967 0.000000 5 H 1.086807 2.462015 2.989477 2.245452 0.000000 6 H 2.265089 1.101881 2.203869 2.677050 2.426791 7 C 3.544734 2.665305 1.475267 2.565902 4.456463 8 H 4.208577 3.418935 2.134562 2.987884 4.995627 9 H 3.818397 3.335382 2.104200 2.810845 4.829742 10 C 4.398403 2.992633 2.503955 3.810774 5.284101 11 H 5.337390 4.051910 3.428630 4.650950 6.280123 12 H 4.845839 3.248216 2.939920 4.267588 5.582866 13 C 4.082075 2.619218 2.824009 4.027485 4.955556 14 H 5.090641 3.541029 3.889758 5.116629 5.902763 15 H 4.062085 3.017649 3.067957 4.056129 5.037497 16 C 3.168417 1.546627 2.544996 3.550926 3.824624 17 H 3.905041 2.154817 3.201568 4.255078 4.362822 18 H 3.377325 2.191406 3.351822 4.120039 3.954103 19 C 1.527462 2.864098 3.039740 2.433330 2.219835 20 H 2.183263 3.474177 3.982261 3.405732 2.456243 21 H 2.149652 2.779696 2.932046 2.782757 3.052548 22 C 2.564115 4.078706 3.743173 2.790147 3.120285 23 H 2.939469 4.680776 4.457401 3.314236 3.118182 24 H 3.492297 4.836165 4.525242 3.751512 4.095956 25 C 3.015149 4.232339 3.358235 2.388126 3.696364 26 H 3.470325 4.287247 3.277558 2.722161 4.350411 27 H 3.998921 5.308000 4.387459 3.356432 4.533377 28 C 2.619496 3.637134 2.607510 1.469587 3.152290 29 H 3.544789 4.183842 2.884231 2.147223 4.117669 30 H 2.959256 4.216416 3.408688 2.140719 3.113185 6 7 8 9 10 6 H 0.000000 7 C 3.388933 0.000000 8 H 3.899267 1.108583 0.000000 9 H 4.216737 1.113944 1.770369 0.000000 10 C 3.669412 1.534533 2.184166 2.175887 0.000000 11 H 4.772397 2.172793 2.612096 2.398390 1.105681 12 H 3.609637 2.171989 2.412580 3.067202 1.106895 13 C 3.421534 2.534207 3.482084 2.950451 1.534966 14 H 4.192410 3.490022 4.324923 3.897986 2.173695 15 H 4.004724 2.782854 3.842073 2.774320 2.169956 16 C 2.155617 3.048411 3.945129 3.677649 2.566503 17 H 2.233738 3.628745 4.329251 4.445195 2.929631 18 H 2.762804 3.965442 4.939838 4.409443 3.500217 19 C 3.585459 4.142577 4.971874 4.027996 4.933780 20 H 4.039648 5.141624 6.000221 5.074985 5.782079 21 H 3.724833 3.738226 4.712045 3.516847 4.301152 22 C 4.782234 4.638013 5.292989 4.248251 5.719578 23 H 5.193610 5.499719 6.059347 5.207664 6.635928 24 H 5.644630 5.226298 5.957350 4.659302 6.188131 25 C 4.941504 3.947385 4.361845 3.439188 5.274624 26 H 5.153299 3.478191 3.966986 2.720017 4.713590 27 H 5.959174 4.880422 5.155360 4.296131 6.259458 28 C 4.100203 3.359259 3.505394 3.243875 4.817621 29 H 4.634081 3.186931 3.022641 3.025133 4.720297 30 H 4.449327 4.321827 4.361520 4.321638 5.758787 11 12 13 14 15 11 H 0.000000 12 H 1.770002 0.000000 13 C 2.179557 2.174136 0.000000 14 H 2.485710 2.515889 1.105758 0.000000 15 H 2.514904 3.086699 1.106935 1.770127 0.000000 16 C 3.521410 2.822433 1.548569 2.183357 2.177553 17 H 3.883721 2.757983 2.162727 2.399253 3.060126 18 H 4.334418 3.857386 2.177518 2.570423 2.419442 19 C 5.695068 5.633598 4.383235 5.356233 3.971617 20 H 6.569846 6.437054 5.019142 5.884381 4.604093 21 H 4.955769 5.121633 3.598999 4.521379 3.012600 22 C 6.332983 6.497771 5.455028 6.483573 4.924121 23 H 7.316614 7.328426 6.378729 7.410040 5.926227 24 H 6.671761 7.074443 5.808645 6.767393 5.094036 25 C 5.774038 6.037680 5.429366 6.510703 4.979314 26 H 5.042455 5.593173 4.921889 5.959319 4.359306 27 H 6.680642 7.017418 6.494199 7.568888 6.008760 28 C 5.464210 5.343612 5.227751 6.330888 5.094410 29 H 5.225118 5.196622 5.434058 6.506390 5.359225 30 H 6.471692 6.172057 6.136496 7.233859 6.065969 16 17 18 19 20 16 C 0.000000 17 H 1.110086 0.000000 18 H 1.103489 1.768838 0.000000 19 C 3.745922 4.703465 3.627533 0.000000 20 H 4.198189 5.086143 3.813905 1.103460 0.000000 21 H 3.241177 4.307750 3.066056 1.109066 1.769466 22 C 5.078476 6.056983 5.085026 1.552177 2.183543 23 H 5.819414 6.720761 5.790681 2.178053 2.429597 24 H 5.601975 6.649680 5.475950 2.172428 2.548487 25 C 5.320028 6.251825 5.621724 2.617403 3.543839 26 H 5.120083 6.100675 5.455844 2.967490 3.962984 27 H 6.423839 7.346959 6.715309 3.546376 4.335953 28 C 4.960020 5.699921 5.491444 3.057122 4.030525 29 H 5.401168 6.074356 6.078298 4.035896 5.062400 30 H 5.668796 6.322106 6.156968 3.518806 4.309018 21 22 23 24 25 21 H 0.000000 22 C 2.180009 0.000000 23 H 3.074107 1.106096 0.000000 24 H 2.417959 1.107003 1.770587 0.000000 25 C 2.974258 1.543564 2.171064 2.166603 0.000000 26 H 2.902874 2.174064 3.070397 2.419964 1.107458 27 H 3.967365 2.175643 2.424449 2.538892 1.104593 28 C 3.534129 2.586130 2.943682 3.516935 1.546982 29 H 4.331879 3.533551 3.956113 4.332239 2.197845 30 H 4.240053 2.957446 2.893696 3.962240 2.202023 26 27 28 29 30 26 H 0.000000 27 H 1.772402 0.000000 28 C 2.169327 2.181165 0.000000 29 H 2.442599 2.583540 1.105786 0.000000 30 H 3.089916 2.477317 1.106355 1.773173 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6899413 0.6901919 0.6013731 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4209359565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000062 -0.000091 -0.000067 Rot= 1.000000 -0.000037 0.000023 -0.000004 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) = 0.496564270957E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=8.33D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.00D-03 Max=1.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.82D-04 Max=3.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.30D-05 Max=7.39D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.63D-06 Max=1.61D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.72D-06 Max=2.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=3.24D-07 Max=4.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 51 RMS=4.26D-08 Max=3.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.50D-09 Max=5.22D-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 0.038768207 -0.004472469 0.007172116 2 6 -0.022293657 -0.004154957 0.002513242 3 6 -0.000030372 0.011337800 -0.002378237 4 6 0.000819451 0.004664314 0.002077484 5 1 0.003699896 -0.000983874 0.000538533 6 1 0.000726111 0.001582896 -0.000220615 7 6 0.003879805 0.006060641 -0.003251946 8 1 0.000723256 0.000643942 -0.000050139 9 1 0.000354365 0.000531101 -0.000220118 10 6 0.000550743 -0.002164935 -0.002262650 11 1 0.000253814 -0.000437173 -0.000070000 12 1 0.000178916 -0.000364628 -0.000107688 13 6 -0.007458024 -0.002675607 -0.003261367 14 1 -0.000637126 -0.000725610 -0.000694257 15 1 -0.000251644 0.000150470 -0.000002466 16 6 -0.017825322 -0.003631823 0.001890864 17 1 -0.001865797 -0.000275262 -0.000227634 18 1 -0.001175975 -0.000206568 0.000369787 19 6 0.005269932 0.000547826 -0.000345194 20 1 -0.000008941 0.000140120 -0.000782356 21 1 -0.000464286 -0.000526109 0.000975916 22 6 0.001818451 -0.001426376 -0.005076458 23 1 0.000369215 -0.000097352 -0.000764200 24 1 -0.000174699 -0.000460254 -0.000532782 25 6 -0.001421999 -0.000788318 0.001700285 26 1 -0.000139076 -0.000133600 0.000196577 27 1 -0.000157032 -0.000173177 0.000279276 28 6 -0.002825001 -0.001528957 0.002312137 29 1 -0.000507697 -0.000034143 0.000042795 30 1 -0.000175514 -0.000397917 0.000179095 ------------------------------------------------------------------- Cartesian Forces: Max 0.038768207 RMS 0.005624749 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 = 0.000001082 at pt 29 Maximum DWI gradient std dev = 0.001053089 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 3.03225 # 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 -0.879450 -1.097680 -0.794687 2 6 0 0.905202 -0.913344 -0.891099 3 6 0 0.512946 0.501553 -0.614681 4 6 0 -0.811826 0.404903 -0.841110 5 1 0 -1.293356 -1.638343 -1.643091 6 1 0 1.051261 -1.159447 -1.957059 7 6 0 1.303488 1.554618 0.048366 8 1 0 1.335386 2.470923 -0.574759 9 1 0 0.769690 1.845703 0.981990 10 6 0 2.724922 1.092897 0.395562 11 1 0 3.160109 1.767038 1.156341 12 1 0 3.371014 1.177401 -0.499201 13 6 0 2.732444 -0.355200 0.904723 14 1 0 3.761180 -0.644988 1.188623 15 1 0 2.125575 -0.422682 1.827998 16 6 0 2.180740 -1.360376 -0.136621 17 1 0 2.971517 -1.523616 -0.898422 18 1 0 2.019284 -2.336735 0.351086 19 6 0 -1.486452 -1.466852 0.560175 20 1 0 -1.774421 -2.531784 0.587669 21 1 0 -0.703317 -1.337590 1.334709 22 6 0 -2.712557 -0.593061 0.938584 23 1 0 -3.590437 -0.937707 0.360691 24 1 0 -2.952968 -0.772985 2.004218 25 6 0 -2.537797 0.925338 0.725343 26 1 0 -1.853422 1.323898 1.499456 27 1 0 -3.508446 1.431041 0.874537 28 6 0 -1.971232 1.290253 -0.666487 29 1 0 -1.689690 2.358952 -0.707986 30 1 0 -2.727785 1.132753 -1.458271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.796735 0.000000 3 C 2.128077 1.494056 0.000000 4 C 1.504820 2.165285 1.347454 0.000000 5 H 1.087854 2.434086 2.983204 2.247198 0.000000 6 H 2.254455 1.103708 2.202426 2.676495 2.413534 7 C 3.537038 2.670592 1.474292 2.566626 4.449677 8 H 4.205804 3.426134 2.134577 2.991638 4.993765 9 H 3.813102 3.337538 2.102859 2.810835 4.825535 10 C 4.382558 2.998646 2.502622 3.809367 5.268997 11 H 5.322702 4.057223 3.427162 4.649891 6.266322 12 H 4.830088 3.256536 2.939159 4.267295 5.567158 13 C 4.060179 2.622083 2.822904 4.023375 4.934053 14 H 5.066941 3.543144 3.888121 5.112189 5.878239 15 H 4.045277 3.020520 3.069440 4.054301 5.021491 16 C 3.141150 1.547925 2.544967 3.545133 3.796849 17 H 3.875839 2.154563 3.197872 4.246899 4.330916 18 H 3.354208 2.193227 3.355240 4.117414 3.929131 19 C 1.529833 2.851767 3.041792 2.433555 2.218350 20 H 2.183697 3.462150 3.984824 3.404722 2.450704 21 H 2.150094 2.778766 2.943104 2.789668 3.050556 22 C 2.572770 4.066755 3.743619 2.788552 3.125986 23 H 2.951260 4.666727 4.456520 3.311738 3.127717 24 H 3.498395 4.825768 4.527211 3.750707 4.099515 25 C 3.025427 4.224675 3.358912 2.388222 3.705479 26 H 3.475018 4.281356 3.278037 2.721714 4.354785 27 H 4.011528 5.300367 4.387860 3.356808 4.546009 28 C 2.628811 3.630449 2.606889 1.469204 3.160688 29 H 3.551381 4.180301 2.882750 2.146316 4.124302 30 H 2.971787 4.207944 3.407697 2.140456 3.125815 6 7 8 9 10 6 H 0.000000 7 C 3.384006 0.000000 8 H 3.895005 1.108565 0.000000 9 H 4.212863 1.114147 1.770417 0.000000 10 C 3.661832 1.534342 2.184328 2.175672 0.000000 11 H 4.764957 2.172503 2.611852 2.398059 1.105730 12 H 3.601037 2.171816 2.413025 3.067155 1.106876 13 C 3.415112 2.534299 3.482472 2.949974 1.535020 14 H 4.183736 3.489800 4.324684 3.898108 2.173251 15 H 4.002952 2.784355 3.843252 2.774837 2.169808 16 C 2.151765 3.049751 3.947840 3.677131 2.568638 17 H 2.222772 3.626879 4.328744 4.442555 2.929392 18 H 2.765973 3.968203 4.943529 4.410478 3.501754 19 C 3.587610 4.144273 4.975632 4.030028 4.931032 20 H 4.042700 5.144225 6.004099 5.078423 5.780943 21 H 3.734436 3.747908 4.723044 3.525268 4.306052 22 C 4.782453 4.640434 5.297551 4.251529 5.718698 23 H 5.192927 5.500885 6.062800 5.209999 6.633877 24 H 5.645788 5.230728 5.963559 4.664832 6.189323 25 C 4.941957 3.950919 4.368139 3.442733 5.275703 26 H 5.152832 3.482094 3.973226 2.724109 4.715207 27 H 5.959823 4.883906 5.161833 4.299528 6.260881 28 C 4.099032 3.362245 3.512280 3.246329 4.818792 29 H 4.631644 3.190319 3.030078 3.027870 4.723295 30 H 4.447939 4.324244 4.368141 4.323830 5.759366 11 12 13 14 15 11 H 0.000000 12 H 1.770020 0.000000 13 C 2.179473 2.174314 0.000000 14 H 2.486001 2.514375 1.105836 0.000000 15 H 2.513217 3.086622 1.106924 1.770148 0.000000 16 C 3.523015 2.826399 1.548921 2.183081 2.177622 17 H 3.884073 2.759433 2.161870 2.398189 3.059581 18 H 4.334844 3.859964 2.177520 2.568595 2.419952 19 C 5.692450 5.631103 4.376479 5.348649 3.967921 20 H 6.569083 6.435436 5.014965 5.879118 4.603987 21 H 4.959495 5.127239 3.599227 4.520262 3.013805 22 C 6.332905 6.497045 5.450299 6.478772 4.922154 23 H 7.315639 7.326315 6.372920 7.403879 5.923768 24 H 6.673854 7.075582 5.805803 6.764714 5.093659 25 C 5.775842 6.039626 5.426546 6.508276 4.977956 26 H 5.044759 5.595607 4.919680 5.957926 4.357855 27 H 6.682958 7.019861 6.491554 7.566769 6.007292 28 C 5.466322 5.346055 5.225015 6.328280 5.093174 29 H 5.229400 5.200998 5.433482 6.506364 5.359566 30 H 6.473470 6.173910 6.132850 7.230012 6.064160 16 17 18 19 20 16 C 0.000000 17 H 1.110097 0.000000 18 H 1.103269 1.768949 0.000000 19 C 3.734322 4.690864 3.618093 0.000000 20 H 4.188090 5.074327 3.806076 1.103522 0.000000 21 H 3.237764 4.304170 3.062411 1.109013 1.769585 22 C 5.068451 6.045594 5.076994 1.552430 2.182174 23 H 5.807965 6.707301 5.781552 2.178656 2.427038 24 H 5.593137 6.639901 5.468222 2.171954 2.547343 25 C 5.313385 6.243919 5.616776 2.618241 3.543076 26 H 5.114347 6.094111 5.451316 2.967357 3.962812 27 H 6.417265 7.339162 6.710136 3.547544 4.335102 28 C 4.954338 5.692312 5.487687 3.056361 4.027357 29 H 5.398156 6.069386 6.076808 4.035631 5.060158 30 H 5.661808 6.312826 6.151893 3.517525 4.303905 21 22 23 24 25 21 H 0.000000 22 C 2.179055 0.000000 23 H 3.073122 1.106081 0.000000 24 H 2.414115 1.107135 1.770503 0.000000 25 C 2.976153 1.543227 2.170705 2.166147 0.000000 26 H 2.904032 2.174264 3.070645 2.420889 1.107461 27 H 3.968100 2.175898 2.425227 2.538201 1.104605 28 C 3.538071 2.583155 2.939511 3.514744 1.546399 29 H 4.337044 3.531548 3.952577 4.331392 2.197491 30 H 4.242853 2.953570 2.887835 3.958709 2.201655 26 27 28 29 30 26 H 0.000000 27 H 1.772317 0.000000 28 C 2.169405 2.181193 0.000000 29 H 2.443552 2.583268 1.105941 0.000000 30 H 3.090178 2.477983 1.106391 1.773170 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6893823 0.6917754 0.6021616 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5504170433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000035 -0.000116 -0.000068 Rot= 1.000000 -0.000034 0.000022 -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) = 0.468304855238E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=8.31D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.99D-04 Max=1.22D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.78D-04 Max=3.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.07D-05 Max=7.16D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.07D-06 Max=1.53D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.63D-06 Max=2.19D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.98D-07 Max=3.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 42 RMS=3.97D-08 Max=3.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.26D-09 Max=4.44D-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 0.036018895 -0.003965032 0.007145202 2 6 -0.020246238 -0.003113182 0.002745858 3 6 0.000104276 0.011075991 -0.002305709 4 6 0.000813083 0.004317560 0.001990464 5 1 0.003331275 -0.000888592 0.000571688 6 1 0.000530490 0.001376891 -0.000120095 7 6 0.003977780 0.006182272 -0.003238472 8 1 0.000741508 0.000631152 -0.000077719 9 1 0.000372723 0.000571441 -0.000227840 10 6 0.000617823 -0.002272478 -0.002317193 11 1 0.000273901 -0.000456462 -0.000075886 12 1 0.000181596 -0.000386860 -0.000114769 13 6 -0.007590610 -0.002767996 -0.003227542 14 1 -0.000655941 -0.000739602 -0.000680054 15 1 -0.000273277 0.000151447 -0.000008022 16 6 -0.017654783 -0.003577684 0.001975089 17 1 -0.001822250 -0.000360172 -0.000176995 18 1 -0.001265025 -0.000191372 0.000381497 19 6 0.005769770 0.000377203 -0.000241368 20 1 0.000050422 0.000123743 -0.000786421 21 1 -0.000415440 -0.000529527 0.000950307 22 6 0.002075776 -0.001609179 -0.005229906 23 1 0.000415235 -0.000118365 -0.000809090 24 1 -0.000176118 -0.000491827 -0.000558242 25 6 -0.001358002 -0.000921881 0.001660073 26 1 -0.000135435 -0.000140658 0.000190518 27 1 -0.000155600 -0.000194644 0.000276171 28 6 -0.002828554 -0.001625381 0.002108699 29 1 -0.000509285 -0.000045720 0.000023253 30 1 -0.000187995 -0.000411084 0.000176505 ------------------------------------------------------------------- Cartesian Forces: Max 0.036018895 RMS 0.005310005 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 = 0.000001091 at pt 29 Maximum DWI gradient std dev = 0.001082895 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 3.21061 # 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 -0.861223 -1.099631 -0.790937 2 6 0 0.895077 -0.914702 -0.889599 3 6 0 0.513032 0.507331 -0.615880 4 6 0 -0.811396 0.407097 -0.840078 5 1 0 -1.273539 -1.643616 -1.639405 6 1 0 1.054112 -1.151402 -1.957726 7 6 0 1.305614 1.557916 0.046654 8 1 0 1.340112 2.474855 -0.575346 9 1 0 0.772092 1.849430 0.980526 10 6 0 2.725266 1.091665 0.394322 11 1 0 3.161900 1.764110 1.155843 12 1 0 3.372165 1.174890 -0.499951 13 6 0 2.728405 -0.356685 0.903036 14 1 0 3.757013 -0.649678 1.184419 15 1 0 2.123772 -0.421724 1.827940 16 6 0 2.171489 -1.362259 -0.135544 17 1 0 2.960257 -1.526189 -0.899345 18 1 0 2.011044 -2.337890 0.353545 19 6 0 -1.483291 -1.466700 0.560089 20 1 0 -1.773914 -2.531106 0.582770 21 1 0 -0.705700 -1.340902 1.340628 22 6 0 -2.711393 -0.593965 0.935788 23 1 0 -3.587677 -0.938526 0.355452 24 1 0 -2.954098 -0.776177 2.000640 25 6 0 -2.538495 0.924812 0.726206 26 1 0 -1.854260 1.322989 1.500633 27 1 0 -3.509421 1.429741 0.876264 28 6 0 -1.972725 1.289370 -0.665426 29 1 0 -1.692902 2.358631 -0.707904 30 1 0 -2.729000 1.130120 -1.457174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.768763 0.000000 3 C 2.121685 1.497684 0.000000 4 C 1.508353 2.159087 1.347004 0.000000 5 H 1.088955 2.407576 2.977585 2.248983 0.000000 6 H 2.243342 1.105538 2.201071 2.675477 2.400325 7 C 3.529773 2.675621 1.473386 2.567569 4.443493 8 H 4.203488 3.433061 2.134679 2.995779 4.992514 9 H 3.808249 3.339599 2.101631 2.811113 4.821827 10 C 4.366866 3.003922 2.501186 3.807933 5.254355 11 H 5.308153 4.061816 3.425638 4.648899 6.252930 12 H 4.814529 3.264074 2.938319 4.267010 5.552017 13 C 4.038185 2.624121 2.821613 4.018954 4.912815 14 H 5.043073 3.544356 3.886278 5.107418 5.853917 15 H 4.028433 3.022869 3.070812 4.052219 5.005720 16 C 3.113817 1.548591 2.544910 3.539010 3.769480 17 H 3.846740 2.153829 3.194443 4.238687 4.299594 18 H 3.330621 2.194596 3.358438 4.114104 3.904146 19 C 1.531985 2.839530 3.043847 2.433726 2.216544 20 H 2.183848 3.450239 3.987353 3.403524 2.444601 21 H 2.150806 2.778137 2.954521 2.796811 3.048717 22 C 2.580776 4.054816 3.743987 2.786721 3.130624 23 H 2.962046 4.652506 4.455312 3.308736 3.135577 24 H 3.503947 4.815477 4.529299 3.749798 4.102031 25 C 3.035347 4.217114 3.359657 2.388335 3.713900 26 H 3.479440 4.275433 3.278566 2.721278 4.358649 27 H 4.023709 5.292852 4.388332 3.357226 4.557772 28 C 2.637900 3.623876 2.606343 1.468875 3.168581 29 H 3.557832 4.176764 2.881306 2.145462 4.130562 30 H 2.984000 4.199687 3.406818 2.140274 3.137704 6 7 8 9 10 6 H 0.000000 7 C 3.379526 0.000000 8 H 3.891338 1.108536 0.000000 9 H 4.209258 1.114336 1.770464 0.000000 10 C 3.654618 1.534169 2.184519 2.175485 0.000000 11 H 4.757866 2.172237 2.611721 2.397749 1.105779 12 H 3.593064 2.171663 2.413470 3.067116 1.106855 13 C 3.408634 2.534446 3.482900 2.949595 1.535095 14 H 4.174982 3.489604 4.324453 3.898316 2.172793 15 H 4.000984 2.785918 3.844487 2.775481 2.169655 16 C 2.147869 3.051287 3.950704 3.676802 2.570830 17 H 2.212244 3.625529 4.328764 4.440359 2.929497 18 H 2.768654 3.971034 4.947273 4.411548 3.503373 19 C 3.588484 4.146071 4.979626 4.032399 4.927947 20 H 4.044185 5.146942 6.008164 5.082269 5.779499 21 H 3.743259 3.758044 4.734587 3.534369 4.310964 22 C 4.781442 4.643005 5.302441 4.255214 5.717674 23 H 5.190599 5.501988 6.066355 5.212581 6.631474 24 H 5.645812 5.235570 5.970356 4.671074 6.190660 25 C 4.941758 3.954717 4.374959 3.446677 5.276852 26 H 5.151843 3.486266 3.980012 2.728621 4.716937 27 H 5.959835 4.887662 5.168888 4.303296 6.262419 28 C 4.097456 3.365513 3.519713 3.249130 4.820091 29 H 4.629090 3.193995 3.038133 3.030887 4.726554 30 H 4.446103 4.326964 4.375340 4.326365 5.760081 11 12 13 14 15 11 H 0.000000 12 H 1.770041 0.000000 13 C 2.179358 2.174516 0.000000 14 H 2.486231 2.512818 1.105919 0.000000 15 H 2.511433 3.086541 1.106914 1.770185 0.000000 16 C 3.524596 2.830466 1.549187 2.182649 2.177648 17 H 3.884652 2.761342 2.161034 2.396907 3.059025 18 H 4.335269 3.862736 2.177549 2.566869 2.420380 19 C 5.689539 5.628244 4.368996 5.340234 3.963625 20 H 6.568071 6.433414 5.010145 5.873066 4.603466 21 H 4.963223 5.132828 3.599062 4.518628 3.014677 22 C 6.332813 6.496143 5.445068 6.473422 4.919799 23 H 7.314483 7.323773 6.366418 7.396965 5.920808 24 H 6.676239 7.076808 5.802718 6.761747 5.093155 25 C 5.777847 6.041680 5.423443 6.505566 4.976315 26 H 5.047309 5.598195 4.917239 5.956323 4.356133 27 H 6.685544 7.022474 6.488644 7.564390 6.005537 28 C 5.468709 5.348676 5.222086 6.325482 5.091759 29 H 5.234130 5.205708 5.432865 6.506334 5.359840 30 H 6.475531 6.175961 6.128983 7.225929 6.062144 16 17 18 19 20 16 C 0.000000 17 H 1.110144 0.000000 18 H 1.103090 1.769067 0.000000 19 C 3.721858 4.677457 3.607216 0.000000 20 H 4.177127 5.061512 3.796813 1.103602 0.000000 21 H 3.233846 4.300122 3.057616 1.108925 1.769750 22 C 5.057723 6.033603 5.067710 1.552755 2.180826 23 H 5.795570 6.692930 5.770954 2.179286 2.424401 24 H 5.583763 6.629632 5.459350 2.171470 2.546166 25 C 5.306341 6.235871 5.610918 2.619232 3.542389 26 H 5.108257 6.087469 5.445955 2.967256 3.962698 27 H 6.410285 7.331237 6.704015 3.548879 4.334332 28 C 4.948376 5.684751 5.483223 3.055708 4.024121 29 H 5.395011 6.064682 6.074800 4.035456 5.057858 30 H 5.654507 6.303554 6.146040 3.516335 4.298620 21 22 23 24 25 21 H 0.000000 22 C 2.178213 0.000000 23 H 3.072177 1.106068 0.000000 24 H 2.410357 1.107256 1.770430 0.000000 25 C 2.978273 1.542887 2.170315 2.165703 0.000000 26 H 2.905359 2.174498 3.070932 2.422013 1.107456 27 H 3.968999 2.176185 2.426120 2.537455 1.104613 28 C 3.542306 2.580013 2.934924 3.512475 1.545845 29 H 4.342534 3.529430 3.948689 4.330571 2.197166 30 H 4.245867 2.949414 2.881360 3.954885 2.201271 26 27 28 29 30 26 H 0.000000 27 H 1.772228 0.000000 28 C 2.169556 2.181271 0.000000 29 H 2.444632 2.583054 1.106086 0.000000 30 H 3.090468 2.478661 1.106425 1.773173 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6889042 0.6934158 0.6029718 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6876293938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= 0.000010 -0.000146 -0.000070 Rot= 1.000000 -0.000031 0.000022 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) = 0.441831726454E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=8.29D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.96D-04 Max=1.24D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.74D-04 Max=3.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.87D-05 Max=6.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.57D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.55D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.77D-07 Max=2.96D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 42 RMS=3.73D-08 Max=2.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.09D-09 Max=3.49D-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 0.032640198 -0.003411904 0.007024596 2 6 -0.017801907 -0.002006225 0.002867671 3 6 0.000215043 0.010727101 -0.002220797 4 6 0.000812307 0.003959385 0.001908936 5 1 0.002940139 -0.000790945 0.000589925 6 1 0.000367408 0.001189007 -0.000043817 7 6 0.004051164 0.006265944 -0.003224865 8 1 0.000757247 0.000613407 -0.000107555 9 1 0.000389503 0.000610498 -0.000236436 10 6 0.000680547 -0.002378672 -0.002363703 11 1 0.000292890 -0.000472914 -0.000083441 12 1 0.000182426 -0.000409891 -0.000122268 13 6 -0.007655661 -0.002837407 -0.003138489 14 1 -0.000669765 -0.000745281 -0.000652943 15 1 -0.000295806 0.000152361 -0.000013417 16 6 -0.017260128 -0.003526439 0.002086428 17 1 -0.001749711 -0.000455522 -0.000112062 18 1 -0.001346821 -0.000173498 0.000398661 19 6 0.006169859 0.000194530 -0.000078600 20 1 0.000114581 0.000102964 -0.000766890 21 1 -0.000355356 -0.000521700 0.000909798 22 6 0.002315855 -0.001804171 -0.005318523 23 1 0.000460989 -0.000140220 -0.000850269 24 1 -0.000181899 -0.000519457 -0.000578867 25 6 -0.001276464 -0.001069958 0.001600580 26 1 -0.000130351 -0.000147927 0.000182418 27 1 -0.000153051 -0.000217967 0.000271031 28 6 -0.002807113 -0.001705258 0.001898225 29 1 -0.000509860 -0.000056112 0.000003179 30 1 -0.000196260 -0.000423730 0.000171495 ------------------------------------------------------------------- Cartesian Forces: Max 0.032640198 RMS 0.004925577 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 = 0.000001080 at pt 29 Maximum DWI gradient std dev = 0.001181660 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 3.38895 # 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 -0.843546 -1.101416 -0.786968 2 6 0 0.885591 -0.915522 -0.887942 3 6 0 0.513184 0.513374 -0.617127 4 6 0 -0.810930 0.409268 -0.839002 5 1 0 -1.254770 -1.648657 -1.635333 6 1 0 1.056206 -1.143872 -1.957974 7 6 0 1.307956 1.561530 0.044803 8 1 0 1.345339 2.478984 -0.576199 9 1 0 0.774806 1.853738 0.978875 10 6 0 2.725675 1.090268 0.392952 11 1 0 3.163971 1.760833 1.155244 12 1 0 3.373414 1.172003 -0.500818 13 6 0 2.724005 -0.358329 0.901273 14 1 0 3.752418 -0.654773 1.180094 15 1 0 2.121657 -0.420677 1.827845 16 6 0 2.161747 -1.364275 -0.134302 17 1 0 2.948641 -1.529673 -0.899848 18 1 0 2.001570 -2.339011 0.356354 19 6 0 -1.479664 -1.466643 0.560106 20 1 0 -1.772913 -2.530531 0.577679 21 1 0 -0.707833 -1.344398 1.346726 22 6 0 -2.709999 -0.595062 0.932724 23 1 0 -3.584378 -0.939567 0.349500 24 1 0 -2.955382 -0.779815 1.996638 25 6 0 -2.539200 0.924150 0.727104 26 1 0 -1.855129 1.321952 1.501848 27 1 0 -3.510458 1.428165 0.878095 28 6 0 -1.974325 1.288371 -0.664396 29 1 0 -1.696388 2.358219 -0.707952 30 1 0 -2.730359 1.127179 -1.456027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.742030 0.000000 3 C 2.115918 1.501257 0.000000 4 C 1.511932 2.153056 1.346604 0.000000 5 H 1.090092 2.382693 2.972672 2.250821 0.000000 6 H 2.232065 1.107349 2.199820 2.674049 2.387365 7 C 3.523079 2.680334 1.472564 2.568754 4.437986 8 H 4.201774 3.439655 2.134896 3.000381 4.991969 9 H 3.803972 3.341568 2.100535 2.811713 4.818717 10 C 4.351440 3.008287 2.499636 3.806447 5.240190 11 H 5.293850 4.065526 3.424051 4.647965 6.239969 12 H 4.799278 3.270610 2.937386 4.266716 5.537448 13 C 4.016188 2.625171 2.820131 4.014166 4.891827 14 H 5.019135 3.544497 3.884226 5.102262 5.829783 15 H 4.011619 3.024604 3.072056 4.049809 4.990170 16 C 3.086561 1.548524 2.544886 3.532544 3.742534 17 H 3.817962 2.152556 3.191461 4.230552 4.268930 18 H 3.306587 2.195450 3.361407 4.109997 3.879067 19 C 1.533834 2.827545 3.045946 2.433876 2.214421 20 H 2.183657 3.438596 3.989882 3.402179 2.437950 21 H 2.151769 2.777890 2.966297 2.804172 3.047029 22 C 2.587930 4.042992 3.744273 2.784629 3.134114 23 H 2.971516 4.638152 4.453696 3.305133 3.141567 24 H 3.508809 4.805444 4.531562 3.748793 4.103436 25 C 3.044762 4.209746 3.360467 2.388453 3.721586 26 H 3.483488 4.269535 3.279140 2.720831 4.361978 27 H 4.035299 5.285547 4.388875 3.357681 4.568619 28 C 2.646653 3.617491 2.605870 1.468604 3.175943 29 H 3.564079 4.173295 2.879915 2.144672 4.136438 30 H 2.995720 4.191712 3.406036 2.140169 3.148774 6 7 8 9 10 6 H 0.000000 7 C 3.375455 0.000000 8 H 3.888186 1.108496 0.000000 9 H 4.205940 1.114507 1.770507 0.000000 10 C 3.647651 1.534021 2.184745 2.175335 0.000000 11 H 4.751012 2.172002 2.611715 2.397466 1.105826 12 H 3.585531 2.171532 2.413912 3.067086 1.106829 13 C 3.402048 2.534678 3.483387 2.949345 1.535195 14 H 4.166084 3.489453 4.324237 3.898627 2.172317 15 H 3.998827 2.787560 3.845794 2.776279 2.169495 16 C 2.143964 3.053092 3.953787 3.676734 2.573089 17 H 2.202223 3.624879 4.329510 4.438764 2.930040 18 H 2.770954 3.973963 4.951098 4.412666 3.505085 19 C 3.588251 4.148035 4.983955 4.035212 4.924491 20 H 4.044289 5.149823 6.012502 5.086615 5.777681 21 H 3.751411 3.768664 4.746726 3.544236 4.315815 22 C 4.779291 4.645778 5.307766 4.259416 5.716489 23 H 5.186635 5.503022 6.070051 5.215472 6.628641 24 H 5.644850 5.240955 5.977914 4.678220 6.192207 25 C 4.940981 3.958837 4.382436 3.451110 5.278083 26 H 5.150391 3.490771 3.987480 2.733653 4.718802 27 H 5.959285 4.891756 5.176674 4.307523 6.264095 28 C 4.095518 3.369117 3.527819 3.252339 4.821538 29 H 4.626442 3.198036 3.046974 3.034253 4.730151 30 H 4.443838 4.330028 4.383240 4.329298 5.760937 11 12 13 14 15 11 H 0.000000 12 H 1.770065 0.000000 13 C 2.179201 2.174743 0.000000 14 H 2.486371 2.511219 1.106008 0.000000 15 H 2.509541 3.086454 1.106908 1.770243 0.000000 16 C 3.526142 2.834639 1.549347 2.182032 2.177614 17 H 3.885512 2.763822 2.160220 2.395343 3.058444 18 H 4.335680 3.865736 2.177602 2.565282 2.420684 19 C 5.686311 5.624979 4.360687 5.330873 3.958627 20 H 6.566750 6.430910 5.004543 5.866060 4.602399 21 H 4.966889 5.138314 3.598371 4.516325 3.015088 22 C 6.332715 6.495035 5.439250 6.467426 4.916966 23 H 7.313111 7.320699 6.359087 7.389152 5.917228 24 H 6.679020 7.078173 5.799389 6.758473 5.092524 25 C 5.780095 6.043858 5.420001 6.502511 4.974312 26 H 5.050160 5.600966 4.914520 5.954457 4.354063 27 H 6.688459 7.025291 6.485417 7.561693 6.003413 28 C 5.471417 5.351506 5.218932 6.322464 5.090107 29 H 5.239414 5.210845 5.432229 6.506330 5.360037 30 H 6.477915 6.178226 6.124842 7.221557 6.059846 16 17 18 19 20 16 C 0.000000 17 H 1.110235 0.000000 18 H 1.102955 1.769185 0.000000 19 C 3.708444 4.663189 3.594654 0.000000 20 H 4.165168 5.047562 3.785814 1.103704 0.000000 21 H 3.229292 4.295489 3.051386 1.108800 1.769955 22 C 5.046201 6.020966 5.056921 1.553133 2.179502 23 H 5.782075 6.677532 5.758585 2.179904 2.421701 24 H 5.573823 6.618868 5.449128 2.170968 2.544934 25 C 5.298850 6.227730 5.603951 2.620381 3.541800 26 H 5.101774 6.080799 5.439571 2.967173 3.962635 27 H 6.402857 7.323240 6.696737 3.550374 4.333658 28 C 4.942128 5.677360 5.477918 3.055193 4.020863 29 H 5.391775 6.060431 6.072200 4.035407 5.055550 30 H 5.646858 6.294382 6.139247 3.515244 4.293194 21 22 23 24 25 21 H 0.000000 22 C 2.177515 0.000000 23 H 3.071295 1.106061 0.000000 24 H 2.406785 1.107366 1.770373 0.000000 25 C 2.980628 1.542549 2.169890 2.165276 0.000000 26 H 2.906849 2.174775 3.071266 2.423385 1.107442 27 H 3.970066 2.176503 2.427145 2.536617 1.104614 28 C 3.546842 2.576690 2.929840 3.510124 1.545320 29 H 4.348369 3.527194 3.944376 4.329795 2.196877 30 H 4.249085 2.944938 2.874145 3.950716 2.200868 26 27 28 29 30 26 H 0.000000 27 H 1.772135 0.000000 28 C 2.169781 2.181404 0.000000 29 H 2.445867 2.582904 1.106219 0.000000 30 H 3.090790 2.479369 1.106458 1.773181 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6884995 0.6951156 0.6038032 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8321515067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000014 -0.000179 -0.000074 Rot= 1.000000 -0.000028 0.000022 0.000007 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) = 0.417437619956E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=8.27D-03 Max=6.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.94D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.71D-04 Max=3.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.71D-05 Max=6.63D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.13D-06 Max=1.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.47D-06 Max=1.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.60D-07 Max=2.58D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.52D-08 Max=2.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.96D-09 Max=3.44D-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 0.028710470 -0.002810695 0.006794436 2 6 -0.015037175 -0.000849282 0.002852112 3 6 0.000304411 0.010285556 -0.002120814 4 6 0.000810570 0.003596480 0.001835578 5 1 0.002534500 -0.000690415 0.000591867 6 1 0.000240285 0.001024716 0.000008639 7 6 0.004097294 0.006303975 -0.003215492 8 1 0.000769973 0.000590033 -0.000140072 9 1 0.000404190 0.000647658 -0.000246403 10 6 0.000737130 -0.002482030 -0.002401861 11 1 0.000310269 -0.000485604 -0.000093164 12 1 0.000181121 -0.000433821 -0.000130258 13 6 -0.007641703 -0.002878504 -0.002984865 14 1 -0.000677541 -0.000740934 -0.000610750 15 1 -0.000319186 0.000153558 -0.000018393 16 6 -0.016620334 -0.003484368 0.002228429 17 1 -0.001646743 -0.000561564 -0.000031829 18 1 -0.001419724 -0.000152436 0.000422119 19 6 0.006448258 0.000000745 0.000145068 20 1 0.000182276 0.000077549 -0.000720268 21 1 -0.000284542 -0.000500457 0.000854464 22 6 0.002524870 -0.002010373 -0.005329866 23 1 0.000504849 -0.000162396 -0.000885878 24 1 -0.000192894 -0.000542132 -0.000593467 25 6 -0.001177901 -0.001234028 0.001522737 26 1 -0.000123772 -0.000155593 0.000172355 27 1 -0.000149281 -0.000242883 0.000263754 28 6 -0.002760202 -0.001762790 0.001684387 29 1 -0.000509440 -0.000064827 -0.000016661 30 1 -0.000200027 -0.000435141 0.000164096 ------------------------------------------------------------------- Cartesian Forces: Max 0.028710470 RMS 0.004484003 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 = 0.000001033 at pt 29 Maximum DWI gradient std dev = 0.001341023 at pt 36 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 = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 3.56727 # 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 -0.826670 -1.102987 -0.782775 2 6 0 0.876944 -0.915684 -0.886174 3 6 0 0.513403 0.519731 -0.618435 4 6 0 -0.810420 0.411434 -0.837858 5 1 0 -1.237154 -1.653444 -1.630888 6 1 0 1.057690 -1.136694 -1.957904 7 6 0 1.310560 1.565526 0.042764 8 1 0 1.351191 2.483342 -0.577398 9 1 0 0.777903 1.858765 0.976971 10 6 0 2.726159 1.088661 0.391418 11 1 0 3.166381 1.757140 1.154502 12 1 0 3.374775 1.168632 -0.501840 13 6 0 2.719187 -0.360158 0.899450 14 1 0 3.747318 -0.660321 1.175706 15 1 0 2.119142 -0.419510 1.827706 16 6 0 2.151483 -1.366477 -0.132831 17 1 0 2.936719 -1.534361 -0.899739 18 1 0 1.990601 -2.340078 0.359658 19 6 0 -1.475529 -1.466706 0.560286 20 1 0 -1.771288 -2.530110 0.572525 21 1 0 -0.709612 -1.348036 1.352987 22 6 0 -2.708343 -0.596406 0.929364 23 1 0 -3.580423 -0.940886 0.342686 24 1 0 -2.956906 -0.783979 1.992144 25 6 0 -2.539910 0.923310 0.728040 26 1 0 -1.856033 1.320747 1.503106 27 1 0 -3.511570 1.426233 0.880053 28 6 0 -1.976054 1.287242 -0.663396 29 1 0 -1.700229 2.357708 -0.708151 30 1 0 -2.731872 1.123854 -1.454826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.716996 0.000000 3 C 2.110928 1.504747 0.000000 4 C 1.515510 2.147271 1.346247 0.000000 5 H 1.091236 2.359725 2.968535 2.252714 0.000000 6 H 2.221008 1.109108 2.198675 2.672272 2.374928 7 C 3.517134 2.684651 1.471846 2.570210 4.433252 8 H 4.200835 3.445813 2.135261 3.005528 4.992231 9 H 3.800438 3.343454 2.099593 2.812674 4.816326 10 C 4.336432 3.011518 2.497954 3.804884 5.226539 11 H 5.279945 4.068152 3.422393 4.647081 6.227487 12 H 4.784487 3.275858 2.936344 4.266393 5.523473 13 C 3.994343 2.625056 2.818450 4.008954 4.871122 14 H 4.995294 3.543389 3.881967 5.096672 5.805878 15 H 3.994942 3.025623 3.073139 4.046978 4.974856 16 C 3.059616 1.547640 2.544976 3.525748 3.716099 17 H 3.789836 2.150724 3.189183 4.222676 4.239101 18 H 3.282158 2.195729 3.364118 4.104946 3.853848 19 C 1.535292 2.816026 3.048142 2.434048 2.211998 20 H 2.183076 3.427435 3.992459 3.400754 2.430817 21 H 2.152958 2.778116 2.978393 2.811707 3.045502 22 C 2.593981 4.031427 3.744475 2.782253 3.136338 23 H 2.979278 4.623727 4.451580 3.300814 3.145416 24 H 3.512812 4.795881 4.534075 3.747710 4.103642 25 C 3.053463 4.202675 3.361338 2.388554 3.728455 26 H 3.487022 4.263736 3.279754 2.720343 4.364715 27 H 4.046065 5.278560 4.389489 3.358161 4.578450 28 C 2.654907 3.611387 2.605473 1.468394 3.182711 29 H 3.570026 4.169965 2.878606 2.143960 4.141887 30 H 3.006704 4.184093 3.405337 2.140133 3.158887 6 7 8 9 10 6 H 0.000000 7 C 3.371736 0.000000 8 H 3.885434 1.108439 0.000000 9 H 4.202921 1.114656 1.770543 0.000000 10 C 3.640784 1.533910 2.185012 2.175232 0.000000 11 H 4.744251 2.171807 2.611850 2.397222 1.105873 12 H 3.578203 2.171428 2.414345 3.067069 1.106800 13 C 3.395298 2.535034 3.483961 2.949273 1.535325 14 H 4.156987 3.489375 4.324051 3.899066 2.171822 15 H 3.996484 2.789300 3.847185 2.777267 2.169326 16 C 2.140112 3.055262 3.957173 3.677033 2.575421 17 H 2.192852 3.625189 4.331251 4.437998 2.931154 18 H 2.773004 3.977011 4.955027 4.413840 3.506894 19 C 3.587115 4.150248 4.988743 4.038606 4.920630 20 H 4.043241 5.152928 6.017217 5.091578 5.775407 21 H 3.758992 3.779765 4.759491 3.554948 4.320490 22 C 4.776111 4.648828 5.313662 4.264275 5.715125 23 H 5.181038 5.503978 6.073937 5.218751 6.625286 24 H 5.643073 5.247050 5.986455 4.686520 6.194057 25 C 4.939700 3.963353 4.390733 3.456143 5.279407 26 H 5.148533 3.495687 3.995799 2.739324 4.720826 27 H 5.958249 4.896263 5.185373 4.312314 6.265938 28 C 4.093265 3.373120 3.536752 3.256029 4.823161 29 H 4.623726 3.202542 3.056803 3.038045 4.734178 30 H 4.441165 4.333487 4.391980 4.332695 5.761940 11 12 13 14 15 11 H 0.000000 12 H 1.770095 0.000000 13 C 2.178987 2.174996 0.000000 14 H 2.486374 2.509585 1.106105 0.000000 15 H 2.507533 3.086357 1.106905 1.770326 0.000000 16 C 3.527637 2.838907 1.549377 2.181195 2.177498 17 H 3.886724 2.767018 2.159433 2.393426 3.057823 18 H 4.336061 3.869000 2.177681 2.563897 2.420799 19 C 5.682746 5.621260 4.351451 5.320444 3.952801 20 H 6.565042 6.427823 4.997993 5.857896 4.600603 21 H 4.970395 5.143561 3.596979 4.513159 3.014858 22 C 6.332633 6.493691 5.432752 6.460676 4.913545 23 H 7.311480 7.316971 6.350773 7.380273 5.912880 24 H 6.682333 7.079748 5.795830 6.754886 5.091772 25 C 5.782638 6.046179 5.416159 6.499041 4.971841 26 H 5.053375 5.603954 4.911464 5.952257 4.351537 27 H 6.691774 7.028352 6.481813 7.558609 6.000811 28 C 5.474504 5.354581 5.215525 6.319200 5.088146 29 H 5.245383 5.216525 5.431612 6.506395 5.360140 30 H 6.480665 6.180722 6.120372 7.216847 6.057172 16 17 18 19 20 16 C 0.000000 17 H 1.110373 0.000000 18 H 1.102872 1.769293 0.000000 19 C 3.694005 4.648030 3.580096 0.000000 20 H 4.152072 5.032336 3.772695 1.103834 0.000000 21 H 3.223951 4.290130 3.043353 1.108641 1.770190 22 C 5.033803 6.007670 5.044306 1.553535 2.178214 23 H 5.767321 6.661003 5.744069 2.180462 2.418973 24 H 5.563314 6.607638 5.437305 2.170441 2.543616 25 C 5.290879 6.219588 5.595618 2.621684 3.541338 26 H 5.094865 6.074189 5.431915 2.967084 3.962607 27 H 6.394946 7.315272 6.688033 3.552015 4.333106 28 C 4.935615 5.670330 5.471603 3.054857 4.017662 29 H 5.388528 6.056913 6.068907 4.035538 5.053310 30 H 5.638846 6.285471 6.131307 3.514268 4.287695 21 22 23 24 25 21 H 0.000000 22 C 2.177000 0.000000 23 H 3.070510 1.106065 0.000000 24 H 2.403542 1.107461 1.770340 0.000000 25 C 2.983214 1.542219 2.169422 2.164875 0.000000 26 H 2.908473 2.175107 3.071657 2.425068 1.107417 27 H 3.971297 2.176850 2.428324 2.535634 1.104609 28 C 3.551671 2.573181 2.924167 3.507695 1.544821 29 H 4.354555 3.524846 3.939557 4.329091 2.196635 30 H 4.252480 2.940104 2.866050 3.946147 2.200448 26 27 28 29 30 26 H 0.000000 27 H 1.772040 0.000000 28 C 2.170083 2.181596 0.000000 29 H 2.447288 2.582826 1.106337 0.000000 30 H 3.091152 2.480125 1.106489 1.773191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881582 0.6968736 0.6046536 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9830310667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000037 -0.000218 -0.000078 Rot= 1.000000 -0.000023 0.000023 0.000011 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) = 0.395333149312E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=8.25D-03 Max=6.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.92D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.68D-04 Max=3.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.57D-05 Max=6.37D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.75D-06 Max=1.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.41D-06 Max=1.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.46D-07 Max=2.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 38 RMS=3.36D-08 Max=2.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=4.03D-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 0.024376112 -0.002160650 0.006436950 2 6 -0.012084131 0.000327272 0.002677788 3 6 0.000374050 0.009749497 -0.002001985 4 6 0.000801148 0.003240038 0.001773214 5 1 0.002123762 -0.000585826 0.000576518 6 1 0.000150543 0.000888073 0.000038544 7 6 0.004113560 0.006285696 -0.003214559 8 1 0.000778946 0.000560075 -0.000175786 9 1 0.000416210 0.000682097 -0.000258269 10 6 0.000785712 -0.002580041 -0.002430985 11 1 0.000325385 -0.000493271 -0.000105646 12 1 0.000177349 -0.000458641 -0.000138809 13 6 -0.007535478 -0.002884729 -0.002756724 14 1 -0.000678026 -0.000724696 -0.000551208 15 1 -0.000343212 0.000155486 -0.000022620 16 6 -0.015722045 -0.003455982 0.002402168 17 1 -0.001513912 -0.000677313 0.000063624 18 1 -0.001481779 -0.000127401 0.000452299 19 6 0.006585970 -0.000199829 0.000425957 20 1 0.000252069 0.000047643 -0.000644299 21 1 -0.000204337 -0.000463397 0.000785130 22 6 0.002685918 -0.002225886 -0.005251145 23 1 0.000544616 -0.000184258 -0.000913366 24 1 -0.000209640 -0.000558783 -0.000600707 25 6 -0.001063810 -0.001415200 0.001428159 26 1 -0.000115655 -0.000163941 0.000160459 27 1 -0.000144148 -0.000268866 0.000254294 28 6 -0.002688151 -0.001791597 0.001471826 29 1 -0.000507926 -0.000071295 -0.000035215 30 1 -0.000199099 -0.000444274 0.000154392 ------------------------------------------------------------------- Cartesian Forces: Max 0.024376112 RMS 0.004006405 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 = 0.000000932 at pt 29 Maximum DWI gradient std dev = 0.001535478 at pt 36 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 = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 3.74556 # 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 -0.810923 -1.104267 -0.778382 2 6 0 0.869370 -0.915036 -0.884380 3 6 0 0.513692 0.526440 -0.619808 4 6 0 -0.809860 0.413614 -0.836616 5 1 0 -1.220885 -1.657900 -1.626114 6 1 0 1.058743 -1.129676 -1.957630 7 6 0 1.313479 1.569966 0.040475 8 1 0 1.357806 2.487942 -0.579063 9 1 0 0.781459 1.864674 0.974729 10 6 0 2.726733 1.086795 0.389682 11 1 0 3.169198 1.752966 1.153552 12 1 0 3.376258 1.164642 -0.503061 13 6 0 2.713901 -0.362198 0.897598 14 1 0 3.741638 -0.666344 1.171375 15 1 0 2.116116 -0.418181 1.827524 16 6 0 2.140713 -1.368930 -0.131049 17 1 0 2.924607 -1.540627 -0.898752 18 1 0 1.977837 -2.341048 0.363648 19 6 0 -1.470852 -1.466919 0.560704 20 1 0 -1.768873 -2.529907 0.567519 21 1 0 -0.710893 -1.351721 1.359361 22 6 0 -2.706396 -0.598068 0.925690 23 1 0 -3.575691 -0.942548 0.334860 24 1 0 -2.958783 -0.788758 1.987094 25 6 0 -2.540621 0.922234 0.729016 26 1 0 -1.856970 1.319322 1.504408 27 1 0 -3.512767 1.423848 0.882158 28 6 0 -1.977932 1.285968 -0.662424 29 1 0 -1.704514 2.357096 -0.708520 30 1 0 -2.733541 1.120066 -1.453574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.694234 0.000000 3 C 2.106883 1.508097 0.000000 4 C 1.518998 2.141822 1.345929 0.000000 5 H 1.092350 2.339055 2.965257 2.254644 0.000000 6 H 2.210639 1.110764 2.197628 2.670223 2.363393 7 C 3.512141 2.688461 1.471251 2.571965 4.429406 8 H 4.200843 3.451384 2.135809 3.011303 4.993393 9 H 3.797854 3.345266 2.098838 2.814044 4.814800 10 C 4.322053 3.013363 2.496121 3.803218 5.213489 11 H 5.266642 4.069474 3.420656 4.646239 6.215576 12 H 4.770350 3.279475 2.935169 4.266015 5.510147 13 C 3.972904 2.623618 2.816579 4.003283 4.850825 14 H 4.971835 3.540890 3.879524 5.090626 5.782367 15 H 3.978570 3.025833 3.074005 4.043620 4.959848 16 C 3.033355 1.545911 2.545291 3.518688 3.690402 17 H 3.762856 2.148388 3.187959 4.215348 4.210452 18 H 3.257460 2.195401 3.366510 4.098786 3.828533 19 C 1.536286 2.805259 3.050492 2.434300 2.209328 20 H 2.182101 3.417037 3.995135 3.399355 2.423368 21 H 2.154342 2.778903 2.990687 2.819312 3.044159 22 C 2.598637 4.020313 3.744602 2.779581 3.137147 23 H 2.984862 4.609324 4.448862 3.295657 3.146786 24 H 3.515779 4.787072 4.536934 3.746586 4.102557 25 C 3.061178 4.196027 3.362262 2.388604 3.734358 26 H 3.489861 4.258121 3.280395 2.719768 4.366764 27 H 4.055702 5.272016 4.390172 3.358640 4.587082 28 C 2.662439 3.605663 2.605166 1.468243 3.188758 29 H 3.575530 4.166851 2.877431 2.143347 4.146814 30 H 3.016620 4.176911 3.404714 2.140154 3.167806 6 7 8 9 10 6 H 0.000000 7 C 3.368290 0.000000 8 H 3.882917 1.108365 0.000000 9 H 4.200208 1.114778 1.770567 0.000000 10 C 3.633842 1.533848 2.185325 2.175194 0.000000 11 H 4.737415 2.171664 2.612142 2.397030 1.105919 12 H 3.570790 2.171354 2.414757 3.067066 1.106767 13 C 3.388347 2.535567 3.484655 2.949447 1.535487 14 H 4.147683 3.489409 4.323912 3.899665 2.171306 15 H 3.993952 2.791147 3.848669 2.778488 2.169146 16 C 2.136422 3.057915 3.960950 3.677841 2.577821 17 H 2.184388 3.626799 4.334332 4.438366 2.933012 18 H 2.774975 3.980181 4.959061 4.415069 3.508792 19 C 3.585330 4.152807 4.994127 4.042751 4.916342 20 H 4.041341 5.156319 6.022423 5.097289 5.772576 21 H 3.766079 3.791280 4.772842 3.566547 4.324802 22 C 4.772045 4.652243 5.320289 4.269969 5.713576 23 H 5.173829 5.504850 6.078068 5.222518 6.621314 24 H 5.640708 5.254058 5.996238 4.696275 6.196331 25 C 4.937997 3.968340 4.400027 3.461904 5.280837 26 H 5.146327 3.501095 4.005160 2.745775 4.723030 27 H 5.956810 4.901268 5.195184 4.317786 6.267974 28 C 4.090757 3.377589 3.546665 3.260278 4.824984 29 H 4.620979 3.207623 3.067847 3.042346 4.738741 30 H 4.438111 4.337390 4.401701 4.336625 5.763097 11 12 13 14 15 11 H 0.000000 12 H 1.770132 0.000000 13 C 2.178698 2.175271 0.000000 14 H 2.486175 2.507937 1.106211 0.000000 15 H 2.505415 3.086246 1.106907 1.770435 0.000000 16 C 3.529053 2.843229 1.549248 2.180114 2.177277 17 H 3.888384 2.771108 2.158695 2.391095 3.057143 18 H 4.336385 3.872547 2.177783 2.562820 2.420634 19 C 5.678838 5.617044 4.341205 5.308850 3.946013 20 H 6.562849 6.424034 4.990308 5.848354 4.597840 21 H 4.973585 5.148350 3.594662 4.508893 3.013744 22 C 6.332605 6.492084 5.425499 6.453074 4.909407 23 H 7.309555 7.312453 6.341329 7.370167 5.907595 24 H 6.686353 7.081624 5.792090 6.751002 5.090913 25 C 5.785532 6.048655 5.411856 6.495078 4.968765 26 H 5.057026 5.607186 4.908012 5.949638 4.348417 27 H 6.695568 7.031692 6.477776 7.555061 5.997592 28 C 5.478029 5.357935 5.211853 6.315681 5.085784 29 H 5.252176 5.222874 5.431074 6.506594 5.360121 30 H 6.483826 6.183454 6.115532 7.211765 6.054005 16 17 18 19 20 16 C 0.000000 17 H 1.110557 0.000000 18 H 1.102845 1.769378 0.000000 19 C 3.678522 4.632008 3.563199 0.000000 20 H 4.137720 5.015713 3.757003 1.103995 0.000000 21 H 3.217651 4.283879 3.033065 1.108450 1.770440 22 C 5.020497 5.993763 5.029504 1.553926 2.176979 23 H 5.751187 6.643295 5.726981 2.180899 2.416285 24 H 5.552296 6.596036 5.423597 2.169892 2.542180 25 C 5.282426 6.211604 5.585603 2.623126 3.541039 26 H 5.087522 6.067780 5.422673 2.966952 3.962585 27 H 6.386551 7.307498 6.677576 3.553771 4.332706 28 C 4.928902 5.663954 5.464081 3.054761 4.014644 29 H 5.385398 6.054518 6.064801 4.035916 5.051258 30 H 5.630499 6.277081 6.121984 3.513430 4.282254 21 22 23 24 25 21 H 0.000000 22 C 2.176716 0.000000 23 H 3.069869 1.106084 0.000000 24 H 2.400830 1.107538 1.770340 0.000000 25 C 2.985986 1.541908 2.168904 2.164513 0.000000 26 H 2.910155 2.175505 3.072117 2.427134 1.107380 27 H 3.972657 2.177217 2.429676 2.534444 1.104598 28 C 3.556742 2.569506 2.917824 3.505211 1.544353 29 H 4.361048 3.522414 3.934158 4.328501 2.196454 30 H 4.255989 2.934897 2.856937 3.941134 2.200012 26 27 28 29 30 26 H 0.000000 27 H 1.771944 0.000000 28 C 2.170462 2.181848 0.000000 29 H 2.448932 2.582825 1.106434 0.000000 30 H 3.091559 2.480951 1.106520 1.773201 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6878657 0.6986806 0.6055172 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1383593005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000059 -0.000260 -0.000081 Rot= 1.000000 -0.000015 0.000025 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) = 0.375600983650E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=8.23D-03 Max=6.76D-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=1.65D-04 Max=3.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.45D-05 Max=6.14D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.44D-06 Max=1.25D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.35D-06 Max=1.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.35D-07 Max=2.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 37 RMS=3.26D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.35D-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 0.019872354 -0.001467691 0.005937919 2 6 -0.009138991 0.001469216 0.002336888 3 6 0.000424599 0.009125223 -0.001860353 4 6 0.000777977 0.002907985 0.001724435 5 1 0.001720133 -0.000476030 0.000543716 6 1 0.000097215 0.000781236 0.000048360 7 6 0.004098395 0.006198080 -0.003225593 8 1 0.000783289 0.000522486 -0.000215117 9 1 0.000425014 0.000712682 -0.000272448 10 6 0.000824716 -0.002668675 -0.002449990 11 1 0.000337460 -0.000494320 -0.000121499 12 1 0.000170792 -0.000484130 -0.000147939 13 6 -0.007324656 -0.002848832 -0.002446307 14 1 -0.000669970 -0.000695008 -0.000472732 15 1 -0.000367344 0.000158706 -0.000025651 16 6 -0.014573846 -0.003441707 0.002603594 17 1 -0.001355823 -0.000799227 0.000172034 18 1 -0.001530532 -0.000097328 0.000488660 19 6 0.006572296 -0.000396583 0.000750009 20 1 0.000322323 0.000014150 -0.000539636 21 1 -0.000117427 -0.000408335 0.000703919 22 6 0.002779849 -0.002446969 -0.005072109 23 1 0.000577417 -0.000205086 -0.000929411 24 1 -0.000231878 -0.000568452 -0.000599272 25 6 -0.000937868 -0.001613295 0.001319937 26 1 -0.000106009 -0.000173358 0.000147012 27 1 -0.000137521 -0.000294958 0.000242782 28 6 -0.002593313 -0.001785186 0.001267183 29 1 -0.000505160 -0.000074912 -0.000051011 30 1 -0.000193489 -0.000449683 0.000142620 ------------------------------------------------------------------- Cartesian Forces: Max 0.019872354 RMS 0.003523527 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 = 0.000000778 at pt 33 Maximum DWI gradient std dev = 0.001711545 at pt 36 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 = 0.17824 NET REACTION COORDINATE UP TO THIS POINT = 3.92379 # 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 -0.796701 -1.105146 -0.773872 2 6 0 0.863092 -0.913424 -0.882689 3 6 0 0.514053 0.533496 -0.621237 4 6 0 -0.809253 0.415829 -0.835244 5 1 0 -1.206261 -1.661867 -1.621112 6 1 0 1.059577 -1.122612 -1.957280 7 6 0 1.316755 1.574886 0.037871 8 1 0 1.365304 2.492752 -0.581345 9 1 0 0.785547 1.871630 0.972048 10 6 0 2.727410 1.084617 0.387708 11 1 0 3.172487 1.748278 1.152311 12 1 0 3.377863 1.159883 -0.504536 13 6 0 2.708135 -0.364457 0.895787 14 1 0 3.735339 -0.672807 1.167318 15 1 0 2.112462 -0.416638 1.827301 16 6 0 2.129538 -1.371695 -0.128864 17 1 0 2.912518 -1.548887 -0.896567 18 1 0 1.963004 -2.341846 0.368540 19 6 0 -1.465631 -1.467311 0.561445 20 1 0 -1.765472 -2.530003 0.562975 21 1 0 -0.711498 -1.355271 1.365749 22 6 0 -2.704150 -0.600125 0.921721 23 1 0 -3.570087 -0.944627 0.325914 24 1 0 -2.961144 -0.794223 1.981455 25 6 0 -2.541320 0.920852 0.730029 26 1 0 -1.857930 1.317612 1.505747 27 1 0 -3.514052 1.420906 0.884421 28 6 0 -1.979972 1.284549 -0.661482 29 1 0 -1.709328 2.356389 -0.709067 30 1 0 -2.735356 1.115753 -1.452280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.674369 0.000000 3 C 2.103930 1.511212 0.000000 4 C 1.522265 2.136798 1.345653 0.000000 5 H 1.093386 2.321133 2.962912 2.256552 0.000000 6 H 2.201483 1.112255 2.196656 2.668012 2.353259 7 C 3.508304 2.691641 1.470799 2.574035 4.426557 8 H 4.201929 3.456163 2.136564 3.017743 4.995491 9 H 3.796439 3.347027 2.098302 2.815857 4.814290 10 C 4.308560 3.013595 2.494124 3.801431 5.201183 11 H 5.254204 4.069298 3.418836 4.645433 6.204385 12 H 4.757088 3.281109 2.933836 4.265551 5.497564 13 C 3.952247 2.620787 2.814548 3.997166 4.831207 14 H 4.949194 3.536980 3.876955 5.084162 5.759600 15 H 3.962748 3.025189 3.074574 4.039625 4.945309 16 C 3.008315 1.543421 2.545972 3.511511 3.665864 17 H 3.737681 2.145729 3.188222 4.208973 4.183548 18 H 3.232724 2.194486 3.368488 4.091367 3.803332 19 C 1.536783 2.795579 3.053049 2.434705 2.206508 20 H 2.180801 3.407729 3.997951 3.398132 2.415908 21 H 2.155876 2.780294 3.002920 2.826787 3.043046 22 C 2.601623 4.009896 3.744682 2.776639 3.136393 23 H 2.987803 4.595081 4.445462 3.289579 3.145316 24 H 3.517572 4.779363 4.540246 3.745485 4.100111 25 C 3.067586 4.189922 3.363223 2.388553 3.739075 26 H 3.491795 4.252778 3.281037 2.719040 4.367977 27 H 4.063850 5.266039 4.390914 3.359072 4.594245 28 C 2.668971 3.600421 2.604969 1.468145 3.193883 29 H 3.580408 4.164033 2.876470 2.142855 4.151058 30 H 3.025065 4.170231 3.404161 2.140210 3.175187 6 7 8 9 10 6 H 0.000000 7 C 3.365006 0.000000 8 H 3.880402 1.108270 0.000000 9 H 4.197802 1.114866 1.770576 0.000000 10 C 3.626637 1.533850 2.185689 2.175241 0.000000 11 H 4.730322 2.171585 2.612606 2.396913 1.105964 12 H 3.562962 2.171313 2.415126 3.067082 1.106731 13 C 3.381203 2.536338 3.485506 2.949957 1.535686 14 H 4.138254 3.489602 4.323847 3.900456 2.170772 15 H 3.991243 2.793095 3.850243 2.779988 2.168953 16 C 2.133064 3.061169 3.965191 3.679331 2.580264 17 H 2.177203 3.630096 4.339134 4.440233 2.935809 18 H 2.777077 3.983437 4.963150 4.416334 3.510745 19 C 3.583220 4.155811 5.000226 4.047830 4.911631 20 H 4.038977 5.160036 6.028208 5.103863 5.769071 21 H 3.772712 3.803011 4.786602 3.578971 4.328476 22 C 4.767313 4.656129 5.327809 4.276692 5.711862 23 H 5.165117 5.505646 6.082497 5.226886 6.616654 24 H 5.638056 5.262187 6.007520 4.707799 6.199171 25 C 4.935973 3.973863 4.410474 3.468515 5.282378 26 H 5.143841 3.507061 4.015738 2.753134 4.725426 27 H 5.955067 4.906837 5.206288 4.324047 6.270220 28 C 4.088077 3.382573 3.557675 3.265147 4.827030 29 H 4.618259 3.213385 3.080304 3.047219 4.743940 30 H 4.434729 4.341769 4.412490 4.341138 5.764403 11 12 13 14 15 11 H 0.000000 12 H 1.770178 0.000000 13 C 2.178319 2.175558 0.000000 14 H 2.485695 2.506320 1.106326 0.000000 15 H 2.503223 3.086118 1.106918 1.770573 0.000000 16 C 3.530351 2.847513 1.548940 2.178791 2.176926 17 H 3.890602 2.776269 2.158051 2.388342 3.056393 18 H 4.336618 3.876363 2.177907 2.562207 2.420071 19 C 5.674616 5.612299 4.329942 5.296075 3.938154 20 H 6.560064 6.419403 4.981317 5.837236 4.593823 21 H 4.976234 5.152362 3.591165 4.503275 3.011447 22 C 6.332695 6.490202 5.417476 6.444580 4.904436 23 H 7.307323 7.307025 6.330673 7.358742 5.901212 24 H 6.691279 7.083904 5.788273 6.746884 5.089972 25 C 5.788829 6.051282 5.407058 6.490564 4.964935 26 H 5.061175 5.610673 4.904117 5.946509 4.344541 27 H 6.699906 7.035327 6.473273 7.550982 5.993601 28 C 5.482037 5.361583 5.207942 6.311936 5.082923 29 H 5.259909 5.230008 5.430704 6.507016 5.359937 30 H 6.487418 6.186406 6.110323 7.206326 6.050225 16 17 18 19 20 16 C 0.000000 17 H 1.110776 0.000000 18 H 1.102877 1.769423 0.000000 19 C 3.662091 4.615262 3.543665 0.000000 20 H 4.122065 4.997643 3.738281 1.104183 0.000000 21 H 3.210237 4.276570 3.020052 1.108231 1.770679 22 C 5.006355 5.979404 5.012178 1.554265 2.175832 23 H 5.733667 6.624481 5.706937 2.181148 2.413763 24 H 5.540936 6.584257 5.407760 2.169340 2.540600 25 C 5.273555 6.204013 5.573581 2.624662 3.540939 26 H 5.079787 6.061775 5.411508 2.966717 3.962514 27 H 6.377733 7.300164 6.665026 3.555579 4.332498 28 C 4.922132 5.658629 5.455158 3.054969 4.011996 29 H 5.382577 6.053743 6.059759 4.036617 5.049562 30 H 5.621923 6.269578 6.111053 3.512764 4.277086 21 22 23 24 25 21 H 0.000000 22 C 2.176711 0.000000 23 H 3.069433 1.106126 0.000000 24 H 2.398912 1.107590 1.770381 0.000000 25 C 2.988834 1.541633 2.168336 2.164209 0.000000 26 H 2.911737 2.175981 3.072656 2.429656 1.107330 27 H 3.974059 2.177590 2.431217 2.532980 1.104581 28 C 3.561930 2.565728 2.910780 3.502729 1.543921 29 H 4.367717 3.519960 3.928144 4.328083 2.196355 30 H 4.259490 2.929350 2.846737 3.935673 2.199571 26 27 28 29 30 26 H 0.000000 27 H 1.771851 0.000000 28 C 2.170915 2.182157 0.000000 29 H 2.450825 2.582897 1.106505 0.000000 30 H 3.092014 2.481866 1.106552 1.773211 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6876013 0.7005138 0.6063824 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2948152135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000078 -0.000306 -0.000083 Rot= 1.000000 -0.000005 0.000028 0.000020 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) = 0.358155141238E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=8.21D-03 Max=6.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.63D-04 Max=3.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.36D-05 Max=5.94D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.18D-06 Max=1.20D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.30D-06 Max=1.55D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.27D-07 Max=2.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 37 RMS=3.21D-08 Max=2.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.75D-09 Max=4.33D-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 0.015519206 -0.000751941 0.005297995 2 6 -0.006443206 0.002495120 0.001848023 3 6 0.000455898 0.008432081 -0.001693882 4 6 0.000737446 0.002624992 0.001690353 5 1 0.001339538 -0.000361196 0.000494879 6 1 0.000076220 0.000703374 0.000042137 7 6 0.004053048 0.006028772 -0.003250255 8 1 0.000782185 0.000476571 -0.000257985 9 1 0.000430301 0.000737938 -0.000289032 10 6 0.000853745 -0.002742198 -0.002457554 11 1 0.000345740 -0.000487072 -0.000141123 12 1 0.000161338 -0.000509667 -0.000157535 13 6 -0.007004259 -0.002764764 -0.002053845 14 1 -0.000652633 -0.000651627 -0.000375981 15 1 -0.000390480 0.000163828 -0.000026939 16 6 -0.013226889 -0.003434311 0.002820260 17 1 -0.001183291 -0.000919646 0.000287707 18 1 -0.001562974 -0.000061144 0.000528908 19 6 0.006413548 -0.000569893 0.001087395 20 1 0.000391187 -0.000020784 -0.000412138 21 1 -0.000028378 -0.000334377 0.000614816 22 6 0.002789004 -0.002666888 -0.004791020 23 1 0.000599884 -0.000224199 -0.000930249 24 1 -0.000257819 -0.000570681 -0.000588251 25 6 -0.000807578 -0.001825225 0.001203725 26 1 -0.000095022 -0.000184294 0.000132583 27 1 -0.000129408 -0.000319654 0.000229738 28 6 -0.002481675 -0.001738385 0.001080072 29 1 -0.000501038 -0.000075122 -0.000062105 30 1 -0.000183637 -0.000449608 0.000129303 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519206 RMS 0.003072267 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 = 0.000000583 at pt 33 Maximum DWI gradient std dev = 0.001787674 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 = 0.17818 NET REACTION COORDINATE UP TO THIS POINT = 4.10198 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784375 -1.105496 -0.769404 2 6 0 0.858251 -0.910757 -0.881269 3 6 0 0.514481 0.540829 -0.622692 4 6 0 -0.808612 0.418110 -0.833718 5 1 0 -1.193642 -1.665104 -1.616061 6 1 0 1.060429 -1.115319 -1.956994 7 6 0 1.320408 1.580258 0.034897 8 1 0 1.373745 2.497661 -0.584411 9 1 0 0.790207 1.879740 0.968831 10 6 0 2.728199 1.082096 0.385473 11 1 0 3.176278 1.743108 1.150678 12 1 0 3.379568 1.154227 -0.506315 13 6 0 2.701951 -0.366913 0.894127 14 1 0 3.728450 -0.679585 1.163857 15 1 0 2.108088 -0.414825 1.827053 16 6 0 2.118170 -1.374810 -0.126197 17 1 0 2.900744 -1.559481 -0.892873 18 1 0 1.945967 -2.342359 0.374534 19 6 0 -1.459922 -1.467892 0.562578 20 1 0 -1.760891 -2.530471 0.559281 21 1 0 -0.711245 -1.358392 1.371982 22 6 0 -2.701642 -0.602648 0.917527 23 1 0 -3.563595 -0.947183 0.315866 24 1 0 -2.964106 -0.800394 1.975269 25 6 0 -2.541995 0.919092 0.731070 26 1 0 -1.858893 1.315551 1.507106 27 1 0 -3.515414 1.417328 0.886837 28 6 0 -1.982176 1.283005 -0.660574 29 1 0 -1.714723 2.355614 -0.709771 30 1 0 -2.737289 1.110911 -1.450969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.657907 0.000000 3 C 2.102127 1.513982 0.000000 4 C 1.525156 2.132271 1.345424 0.000000 5 H 1.094298 2.306344 2.961521 2.258338 0.000000 6 H 2.194030 1.113511 2.195734 2.665796 2.345066 7 C 3.505751 2.694087 1.470495 2.576394 4.424759 8 H 4.204098 3.459938 2.137520 3.024792 4.998439 9 H 3.796366 3.348787 2.098011 2.818113 4.814898 10 C 4.296216 3.012109 2.491970 3.799517 5.189805 11 H 5.242903 4.067562 3.416940 4.644652 6.194106 12 H 4.744890 3.280517 2.932324 4.264963 5.485838 13 C 3.932850 2.616683 2.812429 3.990709 4.812690 14 H 4.927930 3.531859 3.874373 5.077418 5.738134 15 H 3.947779 3.023748 3.074753 4.034925 4.931496 16 C 2.985132 1.540414 2.547154 3.504454 3.643084 17 H 3.715031 2.143072 3.190385 4.204009 4.159106 18 H 3.208301 2.193092 3.369924 4.082618 3.778662 19 C 1.536837 2.787296 3.055829 2.435334 2.203693 20 H 2.179344 3.399788 4.000907 3.397265 2.408888 21 H 2.157507 2.782235 3.014659 2.833823 3.042232 22 C 2.602788 4.000429 3.744764 2.773512 3.133998 23 H 2.987798 4.581176 4.441370 3.282605 3.140768 24 H 3.518173 4.773091 4.544100 3.744504 4.096329 25 C 3.072394 4.184454 3.364194 2.388338 3.742345 26 H 3.492642 4.247782 3.281636 2.718078 4.368184 27 H 4.070178 5.260715 4.391694 3.359393 4.599620 28 C 2.674230 3.595736 2.604910 1.468085 3.197826 29 H 3.584465 4.161584 2.875826 2.142504 4.154403 30 H 3.031644 4.164085 3.403681 2.140273 3.180623 6 7 8 9 10 6 H 0.000000 7 C 3.361749 0.000000 8 H 3.877600 1.108158 0.000000 9 H 4.195694 1.114915 1.770566 0.000000 10 C 3.619011 1.533930 2.186102 2.175398 0.000000 11 H 4.722822 2.171575 2.613236 2.396888 1.106007 12 H 3.554394 2.171302 2.415417 3.067119 1.106694 13 C 3.373959 2.537402 3.486543 2.950897 1.535918 14 H 4.128912 3.490001 4.323883 3.901468 2.170231 15 H 3.988395 2.795106 3.851881 2.781795 2.168746 16 C 2.130251 3.065094 3.969906 3.681666 2.582697 17 H 2.171726 3.635407 4.345950 4.443934 2.939705 18 H 2.779537 3.986678 4.967172 4.417589 3.512676 19 C 3.581161 4.159315 5.007081 4.053980 4.906542 20 H 4.036600 5.164056 6.034574 5.111339 5.764787 21 H 3.778888 3.814587 4.800395 3.591989 4.331160 22 C 4.762235 4.660579 5.336339 4.284610 5.710045 23 H 5.155168 5.506395 6.087263 5.231963 6.611314 24 H 5.635490 5.271585 6.020471 4.721323 6.202705 25 C 4.933759 3.979945 4.422148 3.476053 5.284028 26 H 5.141163 3.513606 4.027627 2.761481 4.727999 27 H 5.953152 4.912995 5.218771 4.331156 6.272674 28 C 4.085353 3.388082 3.569789 3.270651 4.829307 29 H 4.615670 3.219895 3.094273 3.052676 4.749838 30 H 4.431120 4.346607 4.424319 4.346234 5.765840 11 12 13 14 15 11 H 0.000000 12 H 1.770236 0.000000 13 C 2.177841 2.175838 0.000000 14 H 2.484856 2.504807 1.106445 0.000000 15 H 2.501037 3.085966 1.106940 1.770734 0.000000 16 C 3.531489 2.851603 1.548457 2.177288 2.176432 17 H 3.893471 2.782608 2.157570 2.385257 3.055575 18 H 4.336716 3.880363 2.178044 2.562244 2.418984 19 C 5.670161 5.607023 4.317784 5.282250 3.929191 20 H 6.556589 6.413799 4.970922 5.824445 4.588268 21 H 4.978063 5.155192 3.586262 4.496108 3.007665 22 C 6.332998 6.488070 5.408783 6.435269 4.898573 23 H 7.304824 7.300645 6.318873 7.346061 5.893647 24 H 6.697287 7.086678 5.784545 6.742647 5.088987 25 C 5.792557 6.054034 5.401793 6.485488 4.960221 26 H 5.065845 5.614389 4.899767 5.942793 4.339759 27 H 6.704810 7.039238 6.468322 7.546347 5.988703 28 C 5.486526 5.365508 5.203880 6.308055 5.079485 29 H 5.268616 5.237989 5.430621 6.507768 5.359542 30 H 6.491418 6.189523 6.104815 7.200623 6.045741 16 17 18 19 20 16 C 0.000000 17 H 1.110999 0.000000 18 H 1.102967 1.769411 0.000000 19 C 3.644971 4.598058 3.521383 0.000000 20 H 4.105185 4.978194 3.716224 1.104385 0.000000 21 H 3.201624 4.268076 3.003976 1.107990 1.770878 22 C 4.991611 5.964881 4.992165 1.554511 2.174822 23 H 5.714957 6.604819 5.683769 2.181156 2.411595 24 H 5.529524 6.572588 5.389696 2.168829 2.538880 25 C 5.264411 6.197090 5.559315 2.626207 3.541061 26 H 5.071759 6.056390 5.398146 2.966288 3.962304 27 H 6.368637 7.293548 6.650142 3.557342 4.332523 28 C 4.915523 5.654786 5.444724 3.055533 4.009939 29 H 5.380305 6.055084 6.053703 4.037697 5.048411 30 H 5.613315 6.263377 6.098396 3.512302 4.272484 21 22 23 24 25 21 H 0.000000 22 C 2.177007 0.000000 23 H 3.069263 1.106193 0.000000 24 H 2.398062 1.107614 1.770467 0.000000 25 C 2.991546 1.541410 2.167727 2.163987 0.000000 26 H 2.912958 2.176537 3.073275 2.432672 1.107267 27 H 3.975343 2.177950 2.432949 2.531188 1.104557 28 C 3.567005 2.561976 2.903112 3.500344 1.543536 29 H 4.374300 3.517587 3.921572 4.327908 2.196360 30 H 4.262788 2.923581 2.835531 3.929840 2.199143 26 27 28 29 30 26 H 0.000000 27 H 1.771766 0.000000 28 C 2.171427 2.182508 0.000000 29 H 2.452970 2.583027 1.106545 0.000000 30 H 3.092518 2.482883 1.106588 1.773218 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6873402 0.7023334 0.6072316 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4476788543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000094 -0.000348 -0.000080 Rot= 1.000000 0.000008 0.000032 0.000025 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) = 0.342735873501E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=8.20D-03 Max=7.14D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=3.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.29D-05 Max=5.77D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.98D-06 Max=1.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.20D-07 Max=1.93D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.17D-08 Max=2.45D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=4.15D-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 0.011659379 -0.000052762 0.004546960 2 6 -0.004218153 0.003310473 0.001266707 3 6 0.000468402 0.007703842 -0.001505809 4 6 0.000680727 0.002416492 0.001668608 5 1 0.001000173 -0.000244572 0.000433624 6 1 0.000080003 0.000649481 0.000025679 7 6 0.003983449 0.005772380 -0.003286792 8 1 0.000775262 0.000422719 -0.000303290 9 1 0.000432310 0.000756231 -0.000307516 10 6 0.000874931 -0.002793912 -0.002452647 11 1 0.000349846 -0.000470462 -0.000164282 12 1 0.000149363 -0.000534109 -0.000167249 13 6 -0.006586300 -0.002631302 -0.001595204 14 1 -0.000626641 -0.000596964 -0.000265866 15 1 -0.000410792 0.000171322 -0.000025933 16 6 -0.011788669 -0.003416382 0.003030567 17 1 -0.001013356 -0.001026410 0.000401198 18 1 -0.001575994 -0.000018539 0.000568457 19 6 0.006140961 -0.000692260 0.001392025 20 1 0.000456617 -0.000053540 -0.000274264 21 1 0.000056421 -0.000243564 0.000523596 22 6 0.002705167 -0.002875428 -0.004422558 23 1 0.000608940 -0.000241219 -0.000912852 24 1 -0.000283575 -0.000566065 -0.000567734 25 6 -0.000685288 -0.002043305 0.001088392 26 1 -0.000083243 -0.000197089 0.000118138 27 1 -0.000120174 -0.000341026 0.000216244 28 6 -0.002363497 -0.001650008 0.000922799 29 1 -0.000495649 -0.000071625 -0.000066372 30 1 -0.000170621 -0.000442401 0.000115372 ------------------------------------------------------------------- Cartesian Forces: Max 0.011788669 RMS 0.002685208 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 = 0.000000375 at pt 33 Maximum DWI gradient std dev = 0.001709054 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 = 0.17814 NET REACTION COORDINATE UP TO THIS POINT = 4.28011 # 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 -0.774147 -1.105209 -0.765193 2 6 0 0.854811 -0.907081 -0.880283 3 6 0 0.514964 0.548299 -0.624123 4 6 0 -0.807957 0.420498 -0.832027 5 1 0 -1.183303 -1.667348 -1.611201 6 1 0 1.061521 -1.107700 -1.956892 7 6 0 1.324420 1.585970 0.031526 8 1 0 1.383081 2.502478 -0.588404 9 1 0 0.795424 1.888996 0.965008 10 6 0 2.729102 1.079233 0.382981 11 1 0 3.180552 1.737582 1.148558 12 1 0 3.381330 1.147612 -0.508431 13 6 0 2.695487 -0.369504 0.892756 14 1 0 3.721092 -0.686471 1.161348 15 1 0 2.102970 -0.412689 1.826808 16 6 0 2.106885 -1.378258 -0.123010 17 1 0 2.889566 -1.572494 -0.887483 18 1 0 1.926851 -2.342452 0.381727 19 6 0 -1.453840 -1.468629 0.564117 20 1 0 -1.754995 -2.531337 0.556790 21 1 0 -0.710015 -1.360714 1.377855 22 6 0 -2.698962 -0.605672 0.913236 23 1 0 -3.556334 -0.950249 0.304923 24 1 0 -2.967712 -0.807218 1.968671 25 6 0 -2.542637 0.916901 0.732123 26 1 0 -1.859828 1.313076 1.508459 27 1 0 -3.516827 1.413094 0.889384 28 6 0 -1.984524 1.281385 -0.659696 29 1 0 -1.720689 2.354819 -0.710559 30 1 0 -2.739290 1.105624 -1.449671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644994 0.000000 3 C 2.101380 1.516325 0.000000 4 C 1.527544 2.128283 1.345242 0.000000 5 H 1.095052 2.294811 2.961000 2.259889 0.000000 6 H 2.188568 1.114479 2.194842 2.663768 2.339219 7 C 3.504453 2.695780 1.470325 2.578969 4.423946 8 H 4.207172 3.462565 2.138626 3.032266 5.001988 9 H 3.797686 3.350623 2.097967 2.820754 4.816617 10 C 4.285189 3.009027 2.489690 3.797494 5.179515 11 H 5.232929 4.064420 3.414989 4.643881 6.184905 12 H 4.733828 3.277703 2.930634 4.264216 5.475032 13 C 3.915152 2.611655 2.810332 3.984105 4.795749 14 H 4.908572 3.525974 3.871927 5.070622 5.718587 15 H 3.933937 3.021700 3.074464 4.029529 4.918706 16 C 2.964339 1.537257 2.548911 3.497789 3.622654 17 H 3.695417 2.140807 3.194661 4.200806 4.137756 18 H 3.184586 2.191399 3.370697 4.072623 3.755074 19 C 1.536594 2.780557 3.058775 2.436223 2.201065 20 H 2.177967 3.393298 4.003926 3.396914 2.402809 21 H 2.159178 2.784538 3.025363 2.840051 3.041789 22 C 2.602224 3.992099 3.744922 2.770355 3.130041 23 H 2.984916 4.567797 4.436692 3.274932 3.133215 24 H 3.517746 4.768458 4.548521 3.743760 4.091384 25 C 3.075458 4.179643 3.365145 2.387907 3.743969 26 H 3.492320 4.243165 3.282138 2.716800 4.367252 27 H 4.074527 5.256059 4.392484 3.359536 4.602975 28 C 2.678054 3.591639 2.605019 1.468038 3.200366 29 H 3.587579 4.159567 2.875610 2.142297 4.156654 30 H 3.036129 4.158455 3.403280 2.140311 3.183797 6 7 8 9 10 6 H 0.000000 7 C 3.358389 0.000000 8 H 3.874216 1.108035 0.000000 9 H 4.193864 1.114922 1.770534 0.000000 10 C 3.610887 1.534091 2.186547 2.175679 0.000000 11 H 4.714843 2.171629 2.614002 2.396967 1.106046 12 H 3.544854 2.171311 2.415587 3.067178 1.106658 13 C 3.366789 2.538783 3.487768 2.952335 1.536177 14 H 4.119972 3.490634 4.324041 3.902706 2.169703 15 H 3.985479 2.797109 3.853530 2.783906 2.168527 16 C 2.128170 3.069655 3.974997 3.684924 2.585042 17 H 2.168275 3.642822 4.354808 4.449615 2.944739 18 H 2.782543 3.989744 4.970934 4.418766 3.514475 19 C 3.579497 4.163287 5.014590 4.061226 4.901165 20 H 4.034613 5.168260 6.041381 5.119632 5.759648 21 H 3.784560 3.825503 4.813677 3.605192 4.332510 22 C 4.757194 4.665652 5.345895 4.293808 5.708235 23 H 5.144432 5.507169 6.092387 5.237827 6.605421 24 H 5.633388 5.282261 6.035074 4.736888 6.206996 25 C 4.931508 3.986555 4.434987 3.484517 5.285781 26 H 5.138394 3.520687 4.040788 2.770810 4.730714 27 H 5.951216 4.919704 5.232563 4.339092 6.275312 28 C 4.082749 3.394064 3.582864 3.276732 4.831802 29 H 4.613359 3.227152 3.109681 3.058651 4.756427 30 H 4.427442 4.351829 4.436995 4.351845 5.767375 11 12 13 14 15 11 H 0.000000 12 H 1.770307 0.000000 13 C 2.177277 2.176085 0.000000 14 H 2.483623 2.503490 1.106560 0.000000 15 H 2.498974 3.085787 1.106975 1.770907 0.000000 16 C 3.532436 2.855307 1.547842 2.175732 2.175806 17 H 3.897017 2.790070 2.157337 2.382054 3.054711 18 H 4.336643 3.884384 2.178181 2.563080 2.417284 19 C 5.665594 5.601245 4.304996 5.267673 3.919222 20 H 6.552365 6.407121 4.959151 5.810039 4.580995 21 H 4.978808 5.156441 3.579841 4.487336 3.002199 22 C 6.333632 6.485761 5.399654 6.425354 4.891872 23 H 7.302177 7.293405 6.306193 7.332392 5.884967 24 H 6.704457 7.089974 5.781091 6.738431 5.087986 25 C 5.796708 6.056863 5.396164 6.479918 4.954576 26 H 5.071012 5.618270 4.895003 5.938463 4.333980 27 H 6.710242 7.043362 6.463011 7.541194 5.982840 28 C 5.491440 5.369653 5.199812 6.304183 5.075451 29 H 5.278207 5.246791 5.430946 6.508953 5.358891 30 H 6.495744 6.192713 6.099161 7.194829 6.040536 16 17 18 19 20 16 C 0.000000 17 H 1.111187 0.000000 18 H 1.103105 1.769336 0.000000 19 C 3.627544 4.580732 3.496556 0.000000 20 H 4.087278 4.957545 3.690842 1.104580 0.000000 21 H 3.191838 4.258355 2.984818 1.107741 1.771013 22 C 4.976631 5.950544 4.969612 1.554640 2.174008 23 H 5.695469 6.584728 5.657688 2.180912 2.409999 24 H 5.518401 6.561324 5.369551 2.168420 2.537061 25 C 5.255194 6.191046 5.542787 2.627634 3.541394 26 H 5.063574 6.051760 5.382503 2.965550 3.961840 27 H 6.359460 7.287858 6.632908 3.558938 4.332806 28 C 4.909314 5.652723 5.432827 3.056456 4.008662 29 H 5.378793 6.058841 6.046652 4.039154 5.047958 30 H 5.604919 6.258786 6.084087 3.512051 4.268748 21 22 23 24 25 21 H 0.000000 22 C 2.177583 0.000000 23 H 3.069397 1.106285 0.000000 24 H 2.398462 1.107606 1.770591 0.000000 25 C 2.993828 1.541256 2.167102 2.163869 0.000000 26 H 2.913465 2.177161 3.073967 2.436155 1.107195 27 H 3.976281 2.178277 2.434861 2.529066 1.104529 28 C 3.571649 2.558422 2.895042 3.498176 1.543211 29 H 4.380426 3.515429 3.914623 4.328028 2.196483 30 H 4.265640 2.917789 2.823610 3.923800 2.198753 26 27 28 29 30 26 H 0.000000 27 H 1.771696 0.000000 28 C 2.171969 2.182876 0.000000 29 H 2.455328 2.583172 1.106552 0.000000 30 H 3.093061 2.484005 1.106627 1.773224 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6870614 0.7040898 0.6080449 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5919761727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000104 -0.000381 -0.000073 Rot= 1.000000 0.000024 0.000036 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) = 0.328968234470E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=7.28D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.60D-04 Max=2.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.23D-05 Max=5.64D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.82D-06 Max=1.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.24D-06 Max=1.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.16D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.14D-08 Max=2.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=3.93D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008538927 0.000578321 0.003746874 2 6 -0.002575077 0.003845380 0.000677874 3 6 0.000465287 0.006981377 -0.001306934 4 6 0.000614763 0.002295991 0.001652039 5 1 0.000717308 -0.000132844 0.000365780 6 1 0.000098528 0.000610676 0.000005544 7 6 0.003900184 0.005437334 -0.003329613 8 1 0.000762939 0.000363020 -0.000348692 9 1 0.000431942 0.000766207 -0.000326680 10 6 0.000893565 -0.002818386 -0.002435368 11 1 0.000350176 -0.000445014 -0.000189735 12 1 0.000135964 -0.000555894 -0.000176457 13 6 -0.006105400 -0.002455415 -0.001104634 14 1 -0.000594560 -0.000536562 -0.000152114 15 1 -0.000426023 0.000181217 -0.000022293 16 6 -0.010403388 -0.003363933 0.003210422 17 1 -0.000864272 -0.001105832 0.000501452 18 1 -0.001567516 0.000028905 0.000601292 19 6 0.005807243 -0.000737667 0.001613732 20 1 0.000516469 -0.000079754 -0.000142678 21 1 0.000130186 -0.000141948 0.000436349 22 6 0.002538172 -0.003060576 -0.004000887 23 1 0.000603127 -0.000256300 -0.000876784 24 1 -0.000303708 -0.000556499 -0.000539207 25 6 -0.000586305 -0.002255298 0.000984667 26 1 -0.000071710 -0.000211683 0.000104962 27 1 -0.000110685 -0.000357342 0.000203793 28 6 -0.002250784 -0.001525523 0.000807423 29 1 -0.000489281 -0.000064651 -0.000062218 30 1 -0.000156073 -0.000427306 0.000102090 ------------------------------------------------------------------- Cartesian Forces: Max 0.010403388 RMS 0.002377612 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 = 0.000000204 at pt 33 Maximum DWI gradient std dev = 0.001570465 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 = 0.17814 NET REACTION COORDINATE UP TO THIS POINT = 4.45825 # 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 -0.765938 -1.104249 -0.761442 2 6 0 0.852557 -0.902597 -0.879822 3 6 0 0.515486 0.555734 -0.625478 4 6 0 -0.807309 0.423039 -0.830186 5 1 0 -1.175278 -1.668415 -1.606770 6 1 0 1.063006 -1.099779 -1.957037 7 6 0 1.328742 1.591848 0.027766 8 1 0 1.393167 2.506982 -0.593401 9 1 0 0.801144 1.899267 0.960563 10 6 0 2.730119 1.076070 0.380264 11 1 0 3.185245 1.731889 1.145885 12 1 0 3.383102 1.140066 -0.510884 13 6 0 2.688922 -0.372142 0.891793 14 1 0 3.713435 -0.693250 1.160059 15 1 0 2.097174 -0.410194 1.826612 16 6 0 2.095917 -1.381959 -0.119322 17 1 0 2.879118 -1.587659 -0.880427 18 1 0 1.906040 -2.342005 0.390066 19 6 0 -1.447523 -1.469442 0.565996 20 1 0 -1.747747 -2.532560 0.555669 21 1 0 -0.707803 -1.361897 1.383187 22 6 0 -2.696230 -0.609190 0.908992 23 1 0 -3.548539 -0.953827 0.293444 24 1 0 -2.971893 -0.814590 1.961855 25 6 0 -2.543253 0.914262 0.733177 26 1 0 -1.860713 1.310147 1.509789 27 1 0 -3.518266 1.408255 0.892038 28 6 0 -1.986992 1.279756 -0.658831 29 1 0 -1.727167 2.354065 -0.711314 30 1 0 -2.741304 1.100053 -1.448413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.635299 0.000000 3 C 2.101447 1.518236 0.000000 4 C 1.529394 2.124837 1.345102 0.000000 5 H 1.095637 2.286273 2.961158 2.261120 0.000000 6 H 2.185064 1.115151 2.193981 2.662114 2.335797 7 C 3.504208 2.696799 1.470253 2.581649 4.423927 8 H 4.210815 3.464034 2.139795 3.039898 5.005773 9 H 3.800284 3.352627 2.098144 2.823678 4.819315 10 C 4.275476 3.004693 2.487341 3.795397 5.170360 11 H 5.224311 4.060227 3.413017 4.643107 6.176839 12 H 4.723797 3.272957 2.928787 4.263288 5.465103 13 C 3.899387 2.606192 2.808360 3.977582 4.780708 14 H 4.891407 3.519881 3.869752 5.064020 5.701385 15 H 3.921371 3.019324 3.073679 4.023541 4.907155 16 C 2.946125 1.534305 2.551198 3.491714 3.604895 17 H 3.678896 2.139219 3.200920 4.199425 4.119735 18 H 3.161879 2.189597 3.370736 4.061619 3.733041 19 C 1.536234 2.775260 3.061756 2.437351 2.198776 20 H 2.176879 3.388066 4.006856 3.397144 2.398043 21 H 2.160832 2.786913 3.034548 2.845157 3.041764 22 C 2.600281 3.984950 3.745232 2.767356 3.124790 23 H 2.979644 4.555088 4.431647 3.266902 3.123110 24 H 3.516602 4.765426 4.553449 3.743347 4.085576 25 C 3.076869 4.175437 3.366062 2.387238 3.743919 26 H 3.490893 4.238904 3.282503 2.715162 4.365157 27 H 4.077006 5.252010 4.393267 3.359463 4.604295 28 C 2.680482 3.588111 2.605324 1.467984 3.201434 29 H 3.589765 4.158031 2.875909 2.142226 4.157736 30 H 3.038576 4.153280 3.402967 2.140300 3.184640 6 7 8 9 10 6 H 0.000000 7 C 3.354834 0.000000 8 H 3.870043 1.107912 0.000000 9 H 4.192284 1.114889 1.770484 0.000000 10 C 3.602299 1.534321 2.187001 2.176084 0.000000 11 H 4.706418 2.171729 2.614848 2.397144 1.106081 12 H 3.534276 2.171323 2.415597 3.067254 1.106629 13 C 3.359894 2.540451 3.489146 2.954274 1.536450 14 H 4.111730 3.491493 4.324321 3.904149 2.169212 15 H 3.982591 2.799020 3.855127 2.786278 2.168299 16 C 2.126905 3.074690 3.980260 3.689043 2.587220 17 H 2.166882 3.652088 4.365378 4.457115 2.950762 18 H 2.786167 3.992459 4.974226 4.419802 3.516025 19 C 3.578422 4.167593 5.022516 4.069446 4.895592 20 H 4.033223 5.172447 6.048363 5.128536 5.753630 21 H 3.789666 3.835269 4.825888 3.618111 4.332302 22 C 4.752542 4.671351 5.356387 4.304259 5.706567 23 H 5.133451 5.508078 6.097881 5.244516 6.599210 24 H 5.632003 5.294063 6.051109 4.754305 6.212002 25 C 4.929374 3.993629 4.448816 3.493842 5.287644 26 H 5.135637 3.528224 4.055065 2.781042 4.733535 27 H 5.949413 4.926880 5.247466 4.347769 6.278102 28 C 4.080443 3.400427 3.596642 3.283281 4.834495 29 H 4.611500 3.235088 3.126303 3.065024 4.763635 30 H 4.423882 4.357319 4.450207 4.357849 5.768977 11 12 13 14 15 11 H 0.000000 12 H 1.770391 0.000000 13 C 2.176660 2.176273 0.000000 14 H 2.482032 2.502443 1.106663 0.000000 15 H 2.497160 3.085580 1.107023 1.771076 0.000000 16 C 3.533191 2.858457 1.547171 2.174282 2.175084 17 H 3.901161 2.798401 2.157410 2.378999 3.053837 18 H 4.336385 3.888218 2.178300 2.564753 2.414972 19 C 5.661037 5.595010 4.291897 5.252701 3.908457 20 H 6.547389 6.399322 4.946151 5.794209 4.571997 21 H 4.978318 5.155853 3.571949 4.477077 2.995040 22 C 6.334707 6.483380 5.390393 6.415130 4.884501 23 H 7.299561 7.285532 6.293036 7.318141 5.875392 24 H 6.712728 7.093735 5.778029 6.734331 5.086971 25 C 5.801253 6.059732 5.390329 6.473984 4.948065 26 H 5.076612 5.622245 4.889907 5.933551 4.327219 27 H 6.716118 7.047623 6.457475 7.535625 5.976065 28 C 5.496677 5.373947 5.195899 6.300474 5.070875 29 H 5.288487 5.256312 5.431758 6.510631 5.357965 30 H 6.500275 6.195877 6.093543 7.189138 6.034692 16 17 18 19 20 16 C 0.000000 17 H 1.111304 0.000000 18 H 1.103276 1.769200 0.000000 19 C 3.610163 4.563544 3.469683 0.000000 20 H 4.068568 4.935898 3.662499 1.104745 0.000000 21 H 3.181003 4.247459 2.962950 1.107499 1.771079 22 C 4.961781 5.936659 4.944979 1.554654 2.173432 23 H 5.675699 6.564639 5.629281 2.180462 2.409152 24 H 5.507804 6.550613 5.347686 2.168169 2.535215 25 C 5.246073 6.185906 5.524238 2.628806 3.541882 26 H 5.055330 6.047843 5.364738 2.964387 3.960998 27 H 6.350369 7.283107 6.613585 3.560255 4.333348 28 C 4.903666 5.652450 5.419689 3.057665 4.008242 29 H 5.378132 6.064953 6.038734 4.040907 5.048245 30 H 5.596925 6.255840 6.068408 3.511981 4.266073 21 22 23 24 25 21 H 0.000000 22 C 2.178364 0.000000 23 H 3.069828 1.106394 0.000000 24 H 2.400106 1.107565 1.770736 0.000000 25 C 2.995378 1.541175 2.166501 2.163865 0.000000 26 H 2.912911 2.177821 3.074709 2.439999 1.107119 27 H 3.976641 2.178558 2.436937 2.526672 1.104498 28 C 3.575541 2.555232 2.886894 3.496329 1.542952 29 H 4.385705 3.513596 3.907568 4.328458 2.196721 30 H 4.267819 2.912199 2.811426 3.917774 2.198426 26 27 28 29 30 26 H 0.000000 27 H 1.771644 0.000000 28 C 2.172506 2.183233 0.000000 29 H 2.457824 2.583278 1.106527 0.000000 30 H 3.093629 2.485230 1.106670 1.773227 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6867592 0.7057413 0.6088082 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7244250605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000108 -0.000400 -0.000062 Rot= 1.000000 0.000042 0.000039 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) = 0.316466434799E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=8.17D-03 Max=7.33D-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=1.59D-04 Max=2.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.19D-05 Max=5.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.71D-06 Max=1.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.12D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 35 RMS=3.10D-08 Max=2.37D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.47D-09 Max=3.72D-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 0.006215583 0.001099066 0.002971416 2 6 -0.001478934 0.004091730 0.000163641 3 6 0.000453242 0.006298933 -0.001113525 4 6 0.000549347 0.002255110 0.001630441 5 1 0.000497209 -0.000033788 0.000297875 6 1 0.000122045 0.000577212 -0.000012700 7 6 0.003815131 0.005046393 -0.003371344 8 1 0.000746354 0.000300960 -0.000391151 9 1 0.000430407 0.000767271 -0.000344947 10 6 0.000916486 -0.002814017 -0.002407346 11 1 0.000347866 -0.000413217 -0.000215411 12 1 0.000122736 -0.000573518 -0.000184383 13 6 -0.005610281 -0.002251365 -0.000625143 14 1 -0.000560284 -0.000477325 -0.000046324 15 1 -0.000434309 0.000192998 -0.000016090 16 6 -0.009194136 -0.003257886 0.003345178 17 1 -0.000747296 -0.001148606 0.000580004 18 1 -0.001537868 0.000077299 0.000622477 19 6 0.005466505 -0.000695877 0.001720656 20 1 0.000568671 -0.000096160 -0.000031756 21 1 0.000188233 -0.000038414 0.000357379 22 6 0.002316049 -0.003212304 -0.003570333 23 1 0.000583638 -0.000269951 -0.000825192 24 1 -0.000313393 -0.000544551 -0.000505277 25 6 -0.000523505 -0.002447676 0.000901557 26 1 -0.000061819 -0.000227369 0.000094304 27 1 -0.000102180 -0.000367888 0.000193633 28 6 -0.002151733 -0.001376977 0.000741067 29 1 -0.000482136 -0.000055093 -0.000049400 30 1 -0.000141628 -0.000404988 0.000090696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194136 RMS 0.002143922 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 = 0.000000097 at pt 33 Maximum DWI gradient std dev = 0.001608243 at pt 72 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 = 0.17818 NET REACTION COORDINATE UP TO THIS POINT = 4.63644 # 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 -0.759438 -1.102657 -0.758274 2 6 0 0.851180 -0.897595 -0.879875 3 6 0 0.516033 0.562991 -0.626722 4 6 0 -0.806682 0.425777 -0.828227 5 1 0 -1.169335 -1.668274 -1.602926 6 1 0 1.064939 -1.091689 -1.957422 7 6 0 1.333321 1.597717 0.023648 8 1 0 1.403827 2.510986 -0.599396 9 1 0 0.807299 1.910346 0.955523 10 6 0 2.731253 1.072667 0.377362 11 1 0 3.190284 1.726214 1.142635 12 1 0 3.384850 1.131679 -0.513654 13 6 0 2.682401 -0.374741 0.891306 14 1 0 3.705632 -0.699778 1.160074 15 1 0 2.090831 -0.407316 1.826513 16 6 0 2.085366 -1.385793 -0.115192 17 1 0 2.869343 -1.604440 -0.871918 18 1 0 1.884050 -2.340953 0.399368 19 6 0 -1.441080 -1.470223 0.568087 20 1 0 -1.739209 -2.534038 0.555857 21 1 0 -0.704711 -1.361726 1.387872 22 6 0 -2.693555 -0.613159 0.904905 23 1 0 -3.540483 -0.957898 0.281824 24 1 0 -2.976475 -0.822398 1.955010 25 6 0 -2.543868 0.911190 0.734234 26 1 0 -1.861548 1.306750 1.511099 27 1 0 -3.519717 1.402904 0.894784 28 6 0 -1.989552 1.278180 -0.657944 29 1 0 -1.734069 2.353406 -0.711889 30 1 0 -2.743287 1.094386 -1.447199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.628167 0.000000 3 C 2.102027 1.519777 0.000000 4 C 1.530764 2.121906 1.344993 0.000000 5 H 1.096073 2.280182 2.961754 2.262019 0.000000 6 H 2.183216 1.115559 2.193177 2.660968 2.334545 7 C 3.504720 2.697294 1.470238 2.584327 4.424447 8 H 4.214662 3.464464 2.140937 3.047427 5.009436 9 H 3.803940 3.354869 2.098500 2.826773 4.822786 10 C 4.266923 2.999542 2.484986 3.793270 5.162256 11 H 5.216922 4.055407 3.411060 4.642324 6.169840 12 H 4.714576 3.266735 2.926825 4.262182 5.455901 13 C 3.885516 2.600736 2.806582 3.971312 4.767629 14 H 4.876394 3.514032 3.867915 5.057785 5.686603 15 H 3.910072 3.016894 3.072434 4.017123 4.896912 16 C 2.930296 1.531762 2.553866 3.486280 3.589739 17 H 3.665073 2.138382 3.208730 4.199625 4.104798 18 H 3.140309 2.187822 3.370048 4.049916 3.712793 19 C 1.535895 2.771092 3.064608 2.438641 2.196900 20 H 2.176176 3.383695 4.009514 3.397912 2.394713 21 H 2.162419 2.789066 3.041930 2.848975 3.042157 22 C 2.597418 3.978881 3.745753 2.764675 3.118611 23 H 2.972704 4.543114 4.426498 3.258902 3.111151 24 H 3.515069 4.763735 4.558757 3.743308 4.079237 25 C 3.076906 4.171739 3.366963 2.386363 3.742365 26 H 3.488545 4.234949 3.282735 2.713172 4.362005 27 H 4.077938 5.248471 4.394054 3.359182 4.603802 28 C 2.681721 3.585109 2.605844 1.467912 3.201146 29 H 3.591160 4.157010 2.876768 2.142273 4.157738 30 H 3.039288 4.148497 3.402753 2.140234 3.183373 6 7 8 9 10 6 H 0.000000 7 C 3.351055 0.000000 8 H 3.865015 1.107798 0.000000 9 H 4.190923 1.114821 1.770420 0.000000 10 C 3.593362 1.534602 2.187437 2.176597 0.000000 11 H 4.697661 2.171855 2.615716 2.397401 1.106108 12 H 3.522757 2.171326 2.415428 3.067339 1.106608 13 C 3.353423 2.542329 3.490611 2.956646 1.536722 14 H 4.104343 3.492535 4.324702 3.905755 2.168781 15 H 3.979822 2.800768 3.856618 2.788842 2.168070 16 C 2.126400 3.079965 3.985454 3.693836 2.589171 17 H 2.167281 3.662679 4.377070 4.466015 2.957478 18 H 2.790352 3.994695 4.976892 4.420661 3.517249 19 C 3.577935 4.172046 5.030561 4.078426 4.889890 20 H 4.032393 5.176397 6.055209 5.137800 5.746757 21 H 3.794150 3.843563 4.836638 3.630365 4.330501 22 C 4.748493 4.677640 5.367657 4.315857 5.705160 23 H 5.122698 5.509246 6.103762 5.252038 6.592950 24 H 5.631401 5.306737 6.068236 4.773240 6.217589 25 C 4.927477 4.001106 4.463431 3.503942 5.289644 26 H 5.132979 3.536151 4.070264 2.792085 4.736452 27 H 5.947869 4.934451 5.263241 4.357092 6.281035 28 C 4.078582 3.407074 3.610853 3.290180 4.837364 29 H 4.610257 3.243603 3.143863 3.071663 4.771358 30 H 4.420615 4.362965 4.463640 4.364117 5.770622 11 12 13 14 15 11 H 0.000000 12 H 1.770486 0.000000 13 C 2.176034 2.176385 0.000000 14 H 2.480186 2.501700 1.106746 0.000000 15 H 2.495683 3.085348 1.107081 1.771230 0.000000 16 C 3.533775 2.860961 1.546517 2.173058 2.174320 17 H 3.905725 2.807214 2.157792 2.376297 3.052985 18 H 4.335959 3.891682 2.178384 2.567156 2.412147 19 C 5.656575 5.588350 4.278743 5.237621 3.897153 20 H 6.541709 6.390408 4.932111 5.777186 4.561438 21 H 4.976594 5.153385 3.562757 4.465556 2.986362 22 C 6.336303 6.481032 5.381257 6.404858 4.876688 23 H 7.297169 7.277318 6.279795 7.303707 5.865229 24 H 6.721926 7.097829 5.775356 6.730343 5.085902 25 C 5.806165 6.062635 5.384439 6.467829 4.940848 26 H 5.082590 5.626275 4.884570 5.928142 4.319585 27 H 6.722356 7.051972 6.451844 7.529762 5.968523 28 C 5.502137 5.378334 5.192250 6.297033 5.065862 29 H 5.299234 5.266426 5.433067 6.512796 5.356765 30 H 6.504899 6.198948 6.088105 7.183693 6.028349 16 17 18 19 20 16 C 0.000000 17 H 1.111333 0.000000 18 H 1.103463 1.769018 0.000000 19 C 3.593024 4.546578 3.441384 0.000000 20 H 4.049216 4.913395 3.631773 1.104868 0.000000 21 H 3.169276 4.235496 2.938997 1.107275 1.771088 22 C 4.947287 5.923308 4.918873 1.554574 2.173106 23 H 5.656049 6.544846 5.599305 2.179889 2.409128 24 H 5.497762 6.540391 5.324541 2.168103 2.533410 25 C 5.237124 6.181503 5.504092 2.629615 3.542441 26 H 5.047053 6.044430 5.345202 2.962709 3.959685 27 H 6.341438 7.279110 6.592617 3.561225 4.334120 28 C 4.898601 5.653684 5.405628 3.059035 4.008614 29 H 5.378265 6.073019 6.030147 4.042811 5.049189 30 H 5.589402 6.254296 6.051744 3.512027 4.264488 21 22 23 24 25 21 H 0.000000 22 C 2.179246 0.000000 23 H 3.070509 1.106509 0.000000 24 H 2.402797 1.107495 1.770880 0.000000 25 C 2.995979 1.541160 2.165965 2.163971 0.000000 26 H 2.911052 2.178476 3.075479 2.444052 1.107045 27 H 3.976251 2.178797 2.439168 2.524116 1.104463 28 C 3.578447 2.552505 2.878993 3.494850 1.542760 29 H 4.389849 3.512142 3.900684 4.329163 2.197051 30 H 4.269180 2.906987 2.799448 3.911964 2.198175 26 27 28 29 30 26 H 0.000000 27 H 1.771613 0.000000 28 C 2.173005 2.183558 0.000000 29 H 2.460369 2.583290 1.106477 0.000000 30 H 3.094202 2.486546 1.106715 1.773227 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6864487 0.7072671 0.6095172 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8445140490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000106 -0.000405 -0.000050 Rot= 1.000000 0.000059 0.000041 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) = 0.304918291388E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=8.16D-03 Max=7.33D-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=1.59D-04 Max=2.94D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.16D-05 Max=5.46D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.63D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.20D-06 Max=1.40D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.10D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 34 RMS=3.08D-08 Max=2.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.41D-09 Max=3.54D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004581871 0.001494106 0.002275584 2 6 -0.000803569 0.004102297 -0.000229092 3 6 0.000439983 0.005675823 -0.000941327 4 6 0.000492191 0.002267873 0.001595064 5 1 0.000335643 0.000047347 0.000235111 6 1 0.000143757 0.000542290 -0.000025767 7 6 0.003737015 0.004628630 -0.003406081 8 1 0.000726878 0.000240264 -0.000427990 9 1 0.000428654 0.000759742 -0.000360974 10 6 0.000948751 -0.002783645 -0.002371269 11 1 0.000344226 -0.000378656 -0.000239143 12 1 0.000111173 -0.000586056 -0.000190336 13 6 -0.005144477 -0.002035117 -0.000191719 14 1 -0.000527350 -0.000424518 0.000042882 15 1 -0.000435039 0.000205810 -0.000007825 16 6 -0.008214939 -0.003094488 0.003434909 17 1 -0.000662993 -0.001153771 0.000633959 18 1 -0.001490129 0.000121873 0.000630268 19 6 0.005152913 -0.000578925 0.001712538 20 1 0.000611486 -0.000102126 0.000051768 21 1 0.000229503 0.000058389 0.000288357 22 6 0.002073486 -0.003325572 -0.003168508 23 1 0.000553941 -0.000282495 -0.000763732 24 1 -0.000310626 -0.000532326 -0.000468834 25 6 -0.000502145 -0.002610038 0.000843051 26 1 -0.000054953 -0.000242876 0.000086969 27 1 -0.000095839 -0.000373256 0.000186080 28 6 -0.002067095 -0.001219059 0.000723239 29 1 -0.000473997 -0.000044266 -0.000029175 30 1 -0.000128318 -0.000377251 0.000081994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214939 RMS 0.001967214 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 = 0.000000043 at pt 33 Maximum DWI gradient std dev = 0.001908375 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17824 NET REACTION COORDINATE UP TO THIS POINT = 4.81468 # 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 -0.754260 -1.100524 -0.755723 2 6 0 0.850388 -0.892345 -0.880359 3 6 0 0.516601 0.569979 -0.627849 4 6 0 -0.806076 0.428739 -0.826191 5 1 0 -1.165092 -1.667027 -1.599733 6 1 0 1.067298 -1.083610 -1.957986 7 6 0 1.338120 1.603442 0.019210 8 1 0 1.414905 2.514378 -0.606329 9 1 0 0.813835 1.922015 0.949935 10 6 0 2.732514 1.069084 0.374313 11 1 0 3.195607 1.720687 1.138825 12 1 0 3.386571 1.122567 -0.516700 13 6 0 2.676003 -0.377236 0.891307 14 1 0 3.697780 -0.706006 1.161312 15 1 0 2.084092 -0.404043 1.826556 16 6 0 2.075213 -1.389639 -0.110686 17 1 0 2.860070 -1.622221 -0.862251 18 1 0 1.861374 -2.339294 0.409391 19 6 0 -1.434576 -1.470871 0.570249 20 1 0 -1.729506 -2.535646 0.557134 21 1 0 -0.700896 -1.360143 1.391882 22 6 0 -2.691008 -0.617519 0.901028 23 1 0 -3.532395 -0.962436 0.270385 24 1 0 -2.981242 -0.830559 1.948274 25 6 0 -2.544524 0.907720 0.735302 26 1 0 -1.862365 1.302892 1.512413 27 1 0 -3.521193 1.397137 0.897618 28 6 0 -1.992184 1.276699 -0.656992 29 1 0 -1.741304 2.352877 -0.712148 30 1 0 -2.745214 1.088786 -1.446015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.622889 0.000000 3 C 2.102860 1.521041 0.000000 4 C 1.531762 2.119450 1.344903 0.000000 5 H 1.096386 2.275915 2.962574 2.262629 0.000000 6 H 2.182613 1.115757 2.192462 2.660393 2.335012 7 C 3.505710 2.697417 1.470247 2.586931 4.425270 8 H 4.218425 3.464034 2.141985 3.054667 5.012722 9 H 3.808403 3.357371 2.098989 2.829950 4.826819 10 C 4.259316 2.993961 2.482680 3.791157 5.155045 11 H 5.210566 4.050320 3.409155 4.641540 6.163765 12 H 4.705928 3.259501 2.924797 4.260924 5.447241 13 C 3.873314 2.595575 2.805008 3.965385 4.756349 14 H 4.863263 3.508672 3.866411 5.051983 5.674015 15 H 3.899935 3.014606 3.070806 4.010444 4.887921 16 C 2.916433 1.529672 2.556723 3.481418 3.576840 17 H 3.653341 2.138193 3.217535 4.200996 4.092410 18 H 3.119869 2.186140 3.368701 4.037816 3.694322 19 C 1.535639 2.767673 3.067181 2.439994 2.195432 20 H 2.175838 3.379745 4.011744 3.399101 2.392726 21 H 2.163898 2.790770 3.047455 2.851492 3.042928 22 C 2.594052 3.973708 3.746515 2.762410 3.111863 23 H 2.964793 4.531877 4.421480 3.251255 3.098050 24 H 3.513392 4.763021 4.564299 3.743639 4.072644 25 C 3.075913 4.168455 3.367898 2.385348 3.739591 26 H 3.485505 4.231247 3.282890 2.710897 4.357988 27 H 4.077715 5.245345 4.394886 3.358746 4.601856 28 C 2.682049 3.582577 2.606589 1.467827 3.199744 29 H 3.591953 4.156516 2.878188 2.142420 4.156856 30 H 3.038663 4.144056 3.402645 2.140116 3.180396 6 7 8 9 10 6 H 0.000000 7 C 3.347073 0.000000 8 H 3.859187 1.107700 0.000000 9 H 4.189754 1.114726 1.770350 0.000000 10 C 3.584223 1.534916 2.187835 2.177191 0.000000 11 H 4.688712 2.171990 2.616564 2.397718 1.106129 12 H 3.510492 2.171311 2.415085 3.067427 1.106596 13 C 3.347442 2.544321 3.492092 2.959335 1.536984 14 H 4.097809 3.493700 4.325152 3.907469 2.168422 15 H 3.977240 2.802314 3.857968 2.791517 2.167848 16 C 2.126515 3.085241 3.990365 3.699060 2.590866 17 H 2.169048 3.673990 4.389242 4.475791 2.964537 18 H 2.794955 3.996398 4.978870 4.421344 3.518118 19 C 3.577892 4.176468 5.038460 4.087932 4.884096 20 H 4.031916 5.179936 6.061659 5.147196 5.739087 21 H 3.797972 3.850279 4.845758 3.641743 4.327227 22 C 4.745110 4.684458 5.379538 4.328459 5.704091 23 H 5.112484 5.510784 6.110044 5.260377 6.586877 24 H 5.631481 5.320013 6.086108 4.793324 6.223584 25 C 4.925896 4.008958 4.478661 3.514746 5.291831 26 H 5.130496 3.544445 4.086229 2.803880 4.739499 27 H 5.946665 4.942377 5.279692 4.367002 6.284132 28 C 4.077263 3.413933 3.625283 3.297331 4.840399 29 H 4.609751 3.252598 3.162110 3.078457 4.779494 30 H 4.417767 4.368681 4.477050 4.370547 5.772303 11 12 13 14 15 11 H 0.000000 12 H 1.770587 0.000000 13 C 2.175438 2.176419 0.000000 14 H 2.478210 2.501251 1.106806 0.000000 15 H 2.494578 3.085100 1.107144 1.771361 0.000000 16 C 3.534216 2.862811 1.545930 2.172108 2.173564 17 H 3.910489 2.816109 2.158433 2.374029 3.052176 18 H 4.335400 3.894657 2.178425 2.570097 2.408973 19 C 5.652248 5.581294 4.265674 5.222590 3.885544 20 H 6.535402 6.380431 4.917207 5.759171 4.549582 21 H 4.973760 5.149168 3.552483 4.453022 2.976446 22 C 6.338454 6.478798 5.372397 6.394700 4.868650 23 H 7.295159 7.269033 6.266755 7.289371 5.854775 24 H 6.731830 7.102102 5.772964 6.726377 5.084716 25 C 5.811441 6.065605 5.378602 6.461575 4.933117 26 H 5.088929 5.630378 4.879077 5.922344 4.311245 27 H 6.728913 7.056408 6.446215 7.523717 5.960402 28 C 5.507745 5.382792 5.188902 6.293889 5.060526 29 H 5.310259 5.277023 5.434813 6.515386 5.355304 30 H 6.509535 6.201900 6.082918 7.178551 6.021665 16 17 18 19 20 16 C 0.000000 17 H 1.111281 0.000000 18 H 1.103654 1.768802 0.000000 19 C 3.576156 4.529784 3.412231 0.000000 20 H 4.029294 4.890114 3.599278 1.104945 0.000000 21 H 3.156796 4.222592 2.913632 1.107080 1.771059 22 C 4.933214 5.910419 4.891871 1.554428 2.173007 23 H 5.636753 6.525472 5.568465 2.179282 2.409901 24 H 5.488135 6.530445 5.300506 2.168208 2.531686 25 C 5.228339 6.177573 5.482814 2.630004 3.542988 26 H 5.038720 6.041251 5.324322 2.960479 3.957851 27 H 6.332658 7.275588 6.570487 3.561827 4.335072 28 C 4.894030 5.655991 5.390963 3.060422 4.009623 29 H 5.379032 6.082481 6.021096 4.044709 5.050631 30 H 5.582312 6.253763 6.034477 3.512112 4.263892 21 22 23 24 25 21 H 0.000000 22 C 2.180132 0.000000 23 H 3.071369 1.106621 0.000000 24 H 2.406243 1.107405 1.771009 0.000000 25 C 2.995540 1.541193 2.165530 2.164171 0.000000 26 H 2.907799 2.179087 3.076255 2.448157 1.106980 27 H 3.975043 2.179004 2.441543 2.521518 1.104427 28 C 3.580257 2.550263 2.871585 3.493735 1.542630 29 H 4.392711 3.511058 3.894185 4.330076 2.197443 30 H 4.269677 2.902245 2.788045 3.906506 2.198000 26 27 28 29 30 26 H 0.000000 27 H 1.771600 0.000000 28 C 2.173444 2.183847 0.000000 29 H 2.462884 2.583175 1.106410 0.000000 30 H 3.094764 2.487939 1.106762 1.773224 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6861594 0.7086667 0.6101756 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9538790351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000099 -0.000400 -0.000038 Rot= 1.000000 0.000073 0.000041 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) = 0.294108201850E-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=8.15D-03 Max=7.28D-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=1.58D-04 Max=2.92D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.40D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.56D-06 Max=1.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.19D-06 Max=1.38D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.08D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.06D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=3.39D-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 0.003462975 0.001773313 0.001682980 2 6 -0.000411860 0.003955618 -0.000494289 3 6 0.000430849 0.005118622 -0.000800518 4 6 0.000446382 0.002304775 0.001542048 5 1 0.000221787 0.000109392 0.000180289 6 1 0.000160518 0.000503464 -0.000032734 7 6 0.003669457 0.004209980 -0.003431003 8 1 0.000705687 0.000183825 -0.000457632 9 1 0.000427079 0.000744662 -0.000374017 10 6 0.000991468 -0.002732899 -0.002329911 11 1 0.000340147 -0.000344584 -0.000259387 12 1 0.000102149 -0.000593345 -0.000193913 13 6 -0.004732837 -0.001819179 0.000178158 14 1 -0.000497738 -0.000380217 0.000112418 15 1 -0.000429051 0.000218792 0.000001730 16 6 -0.007453384 -0.002885021 0.003488476 17 1 -0.000604766 -0.001127503 0.000665503 18 1 -0.001429112 0.000159143 0.000626021 19 6 0.004876236 -0.000414048 0.001613757 20 1 0.000643841 -0.000099453 0.000108671 21 1 0.000255888 0.000142475 0.000229106 22 6 0.001838646 -0.003400477 -0.002816036 23 1 0.000518340 -0.000293755 -0.000698375 24 1 -0.000296637 -0.000520828 -0.000432289 25 6 -0.000519086 -0.002737308 0.000807790 26 1 -0.000052076 -0.000256751 0.000083171 27 1 -0.000092397 -0.000374838 0.000180435 28 6 -0.001991789 -0.001064213 0.000747065 29 1 -0.000464286 -0.000033436 -0.000003696 30 1 -0.000116429 -0.000346205 0.000076181 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453384 RMS 0.001830361 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 = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.002251960 at pt 25 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 = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 4.99296 # 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 -0.750057 -1.097949 -0.753762 2 6 0 0.849955 -0.887052 -0.881159 3 6 0 0.517192 0.576657 -0.628874 4 6 0 -0.805488 0.431928 -0.824120 5 1 0 -1.162153 -1.664840 -1.597182 6 1 0 1.070019 -1.075718 -1.958649 7 6 0 1.343117 1.608937 0.014484 8 1 0 1.426286 2.517113 -0.614105 9 1 0 0.820716 1.934082 0.943857 10 6 0 2.733912 1.065371 0.371143 11 1 0 3.201176 1.715376 1.134496 12 1 0 3.388281 1.112841 -0.519979 13 6 0 2.669753 -0.379585 0.891770 14 1 0 3.689922 -0.711949 1.163605 15 1 0 2.077091 -0.400370 1.826772 16 6 0 2.065382 -1.393396 -0.105858 17 1 0 2.851108 -1.640446 -0.851707 18 1 0 1.838410 -2.337070 0.419904 19 6 0 -1.428045 -1.471313 0.572358 20 1 0 -1.718796 -2.537274 0.559227 21 1 0 -0.696525 -1.357219 1.395235 22 6 0 -2.688619 -0.622214 0.897369 23 1 0 -3.524434 -0.967411 0.259338 24 1 0 -2.985992 -0.839020 1.941726 25 6 0 -2.545264 0.903895 0.736399 26 1 0 -1.863219 1.298602 1.513770 27 1 0 -3.522726 1.391025 0.900534 28 6 0 -1.994870 1.275336 -0.655928 29 1 0 -1.748788 2.352493 -0.711979 30 1 0 -2.747072 1.083378 -1.444835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.618872 0.000000 3 C 2.103764 1.522111 0.000000 4 C 1.532497 2.117417 1.344824 0.000000 5 H 1.096606 2.272933 2.963466 2.263023 0.000000 6 H 2.182870 1.115799 2.191863 2.660391 2.336732 7 C 3.506966 2.697285 1.470260 2.589423 4.426225 8 H 4.221924 3.462920 2.142904 3.061522 5.015495 9 H 3.813456 3.360109 2.099574 2.833152 4.831241 10 C 4.252459 2.988229 2.480469 3.789098 5.148561 11 H 5.205051 4.045211 3.407334 4.640773 6.158455 12 H 4.697669 3.251634 2.922756 4.259560 5.438964 13 C 3.862503 2.590842 2.803619 3.959815 4.746606 14 H 4.851670 3.503874 3.865191 5.046605 5.663265 15 H 3.890827 3.012575 3.068886 4.003650 4.880066 16 C 2.904094 1.527984 2.559599 3.477011 3.565769 17 H 3.643115 2.138477 3.226820 4.203117 4.081984 18 H 3.100496 2.184573 3.366803 4.025562 3.677486 19 C 1.535468 2.764662 3.069379 2.441322 2.194323 20 H 2.175788 3.375860 4.013451 3.400580 2.391880 21 H 2.165243 2.791886 3.051230 2.852798 3.044010 22 C 2.590479 3.969233 3.747523 2.760601 3.104827 23 H 2.956447 4.521335 4.416764 3.244179 3.084387 24 H 3.511710 4.762927 4.569948 3.744304 4.065985 25 C 3.074203 4.165513 3.368930 2.384280 3.735906 26 H 3.481995 4.227775 3.283060 2.708440 4.353333 27 H 4.076688 5.242558 4.395819 3.358226 4.598827 28 C 2.681718 3.580459 2.607555 1.467738 3.197501 29 H 3.592320 4.156530 2.880133 2.142653 4.155321 30 H 3.037077 4.139919 3.402643 2.139958 3.176143 6 7 8 9 10 6 H 0.000000 7 C 3.342935 0.000000 8 H 3.852682 1.107621 0.000000 9 H 4.188745 1.114610 1.770278 0.000000 10 C 3.575016 1.535246 2.188185 2.177838 0.000000 11 H 4.679699 2.172128 2.617369 2.398075 1.106141 12 H 3.497700 2.171280 2.414594 3.067513 1.106594 13 C 3.341951 2.546334 3.493527 2.962213 1.537227 14 H 4.092027 3.494923 4.325638 3.909234 2.168137 15 H 3.974884 2.803645 3.859163 2.794224 2.167641 16 C 2.127087 3.090332 3.994851 3.704484 2.592296 17 H 2.171754 3.685488 4.401349 4.485955 2.971624 18 H 2.799812 3.997582 4.980172 4.421874 3.518652 19 C 3.578102 4.180730 5.046032 4.097762 4.878232 20 H 4.031542 5.182965 6.067543 5.156558 5.730710 21 H 3.801113 3.855476 4.853269 3.652181 4.322685 22 C 4.742348 4.691739 5.391880 4.341917 5.703394 23 H 5.102959 5.512765 6.116734 5.269493 6.581155 24 H 5.632067 5.333661 6.104432 4.814236 6.229827 25 C 4.924674 4.017182 4.494389 3.526208 5.294260 26 H 5.128252 3.553133 4.102860 2.816406 4.742743 27 H 5.945844 4.950657 5.296690 4.377475 6.287435 28 C 4.076528 3.420950 3.639789 3.304661 4.843588 29 H 4.610043 3.261978 3.180844 3.085322 4.787947 30 H 4.415414 4.374411 4.490281 4.377060 5.774018 11 12 13 14 15 11 H 0.000000 12 H 1.770690 0.000000 13 C 2.174899 2.176385 0.000000 14 H 2.476212 2.501060 1.106844 0.000000 15 H 2.493832 3.084845 1.107208 1.771467 0.000000 16 C 3.534539 2.864050 1.545425 2.171414 2.172854 17 H 3.915239 2.824747 2.159253 2.372172 3.051416 18 H 4.334754 3.897098 2.178426 2.573365 2.405629 19 C 5.648068 5.573872 4.252746 5.207667 3.873816 20 H 6.528560 6.369479 4.901589 5.740323 4.536715 21 H 4.969999 5.143431 3.541338 4.439700 2.965591 22 C 6.341154 6.476728 5.363866 6.384726 4.860555 23 H 7.293633 7.260883 6.254076 7.275293 5.844268 24 H 6.742225 7.106413 5.770697 6.722309 5.083349 25 C 5.817091 6.068698 5.372882 6.455307 4.925057 26 H 5.095649 5.634616 4.873503 5.916274 4.302385 27 H 6.735785 7.060968 6.440648 7.517580 5.951888 28 C 5.513452 5.387319 5.185831 6.291015 5.054964 29 H 5.321421 5.288013 5.436890 6.518296 5.353584 30 H 6.514140 6.204739 6.077991 7.173705 6.014771 16 17 18 19 20 16 C 0.000000 17 H 1.111166 0.000000 18 H 1.103841 1.768569 0.000000 19 C 3.559506 4.513061 3.382678 0.000000 20 H 4.008840 4.866113 3.565559 1.104980 0.000000 21 H 3.143679 4.208879 2.887434 1.106918 1.771010 22 C 4.919524 5.897851 4.864432 1.554236 2.173097 23 H 5.617907 6.506530 5.537314 2.178702 2.411375 24 H 5.478714 6.520528 5.275884 2.168447 2.530050 25 C 5.219674 6.173863 5.460826 2.629962 3.543456 26 H 5.030303 6.038076 5.302519 2.957712 3.955497 27 H 6.323985 7.272272 6.547632 3.562074 4.336149 28 C 4.889821 5.658942 5.375959 3.061708 4.011086 29 H 5.380238 6.092794 6.011751 4.046466 5.052394 30 H 5.575570 6.253850 6.016923 3.512171 4.264122 21 22 23 24 25 21 H 0.000000 22 C 2.180950 0.000000 23 H 3.072342 1.106721 0.000000 24 H 2.410154 1.107303 1.771112 0.000000 25 C 2.994084 1.541256 2.165213 2.164442 0.000000 26 H 2.903207 2.179626 3.077020 2.452181 1.106926 27 H 3.973033 2.179191 2.444045 2.518982 1.104387 28 C 3.580966 2.548473 2.864820 3.492941 1.542555 29 H 4.394266 3.510294 3.888205 4.331118 2.197864 30 H 4.269339 2.897995 2.777451 3.901474 2.197890 26 27 28 29 30 26 H 0.000000 27 H 1.771600 0.000000 28 C 2.173814 2.184103 0.000000 29 H 2.465307 2.582920 1.106330 0.000000 30 H 3.095297 2.489386 1.106810 1.773218 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6859223 0.7099506 0.6107907 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0549480979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000090 -0.000390 -0.000027 Rot= 1.000000 0.000085 0.000040 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) = 0.283896992468E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=7.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.57D-04 Max=2.90D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.36D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.51D-06 Max=1.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.07D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.04D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.30D-09 Max=3.27D-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 0.002695406 0.001958650 0.001193369 2 6 -0.000196879 0.003722938 -0.000651313 3 6 0.000427612 0.004626773 -0.000694640 4 6 0.000411306 0.002343315 0.001472855 5 1 0.000143313 0.000154319 0.000134059 6 1 0.000171797 0.000461441 -0.000034283 7 6 0.003611887 0.003808694 -0.003445818 8 1 0.000683645 0.000133335 -0.000479679 9 1 0.000425621 0.000723494 -0.000383899 10 6 0.001042155 -0.002668005 -0.002285435 11 1 0.000335968 -0.000313071 -0.000275460 12 1 0.000095833 -0.000595830 -0.000195057 13 6 -0.004381436 -0.001611148 0.000482472 14 1 -0.000471953 -0.000343929 0.000163779 15 1 -0.000418101 0.000231279 0.000011700 16 6 -0.006864091 -0.002647654 0.003515326 17 1 -0.000564309 -0.001079094 0.000679335 18 1 -0.001359938 0.000187850 0.000612690 19 6 0.004631161 -0.000231306 0.001457045 20 1 0.000665520 -0.000091008 0.000143700 21 1 0.000270479 0.000211021 0.000178683 22 6 0.001627657 -0.003440518 -0.002517542 23 1 0.000480612 -0.000303217 -0.000633846 24 1 -0.000274623 -0.000510142 -0.000397308 25 6 -0.000565784 -0.002829154 0.000791033 26 1 -0.000053537 -0.000267810 0.000082634 27 1 -0.000092025 -0.000374097 0.000175474 28 6 -0.001919109 -0.000920051 0.000802396 29 1 -0.000452399 -0.000023468 0.000024765 30 1 -0.000105788 -0.000313606 0.000072966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006864091 RMS 0.001720687 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 = 0.000000021 at pt 26 Maximum DWI gradient std dev = 0.002547277 at pt 72 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 = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 5.17128 # 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 -0.746565 -1.095025 -0.752337 2 6 0 0.849728 -0.881846 -0.882167 3 6 0 0.517811 0.583018 -0.629825 4 6 0 -0.804912 0.435333 -0.822049 5 1 0 -1.160182 -1.661894 -1.595225 6 1 0 1.073032 -1.068147 -1.959332 7 6 0 1.348299 1.614160 0.009495 8 1 0 1.437886 2.519198 -0.622618 9 1 0 0.827919 1.946387 0.937338 10 6 0 2.735461 1.061564 0.367874 11 1 0 3.206964 1.710303 1.129702 12 1 0 3.390005 1.102599 -0.523444 13 6 0 2.663642 -0.381765 0.892653 14 1 0 3.682070 -0.717642 1.166771 15 1 0 2.069932 -0.396299 1.827181 16 6 0 2.055791 -1.396994 -0.100753 17 1 0 2.842305 -1.658691 -0.840519 18 1 0 1.815449 -2.334350 0.430716 19 6 0 -1.421509 -1.471515 0.574326 20 1 0 -1.707247 -2.538841 0.561884 21 1 0 -0.691742 -1.353099 1.397976 22 6 0 -2.686389 -0.627190 0.893912 23 1 0 -3.516694 -0.972787 0.248795 24 1 0 -2.990568 -0.847745 1.935407 25 6 0 -2.546125 0.899761 0.737539 26 1 0 -1.864179 1.293926 1.515214 27 1 0 -3.524359 1.384617 0.903516 28 6 0 -1.997591 1.274100 -0.654712 29 1 0 -1.756438 2.352255 -0.711299 30 1 0 -2.748852 1.078252 -1.443629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.615690 0.000000 3 C 2.104635 1.523048 0.000000 4 C 1.533056 2.115753 1.344752 0.000000 5 H 1.096758 2.270829 2.964336 2.263267 0.000000 6 H 2.183688 1.115732 2.191394 2.660928 2.339306 7 C 3.508352 2.696976 1.470270 2.591798 4.427204 8 H 4.225076 3.461271 2.143684 3.067965 5.017714 9 H 3.818926 3.363031 2.100224 2.836347 4.835919 10 C 4.246205 2.982521 2.478382 3.787126 5.142666 11 H 5.200224 4.040225 3.405620 4.640046 6.153772 12 H 4.689687 3.243411 2.920750 4.258138 5.430961 13 C 3.852823 2.586571 2.802380 3.954582 4.738132 14 H 4.841302 3.499610 3.864196 5.041603 5.653993 15 H 3.882626 3.010850 3.066760 3.996843 4.873215 16 C 2.892913 1.526621 2.562371 3.472940 3.556136 17 H 3.633935 2.139062 3.236190 4.205647 4.073021 18 H 3.082118 2.183127 3.364468 4.013335 3.662105 19 C 1.535360 2.761811 3.071164 2.442566 2.193510 20 H 2.175934 3.371799 4.014605 3.402233 2.391952 21 H 2.166438 2.792358 3.053448 2.853035 3.045331 22 C 2.586876 3.965279 3.748770 2.759245 3.097696 23 H 2.948020 4.511429 4.412453 3.237788 3.070574 24 H 3.510081 4.763167 4.575612 3.745257 4.059373 25 C 3.072022 4.162858 3.370121 2.383239 3.731581 26 H 3.478209 4.224537 3.283360 2.705924 4.348254 27 H 4.075122 5.240054 4.396912 3.357694 4.595027 28 C 2.680924 3.578696 2.608728 1.467656 3.194664 29 H 3.592390 4.157007 2.882541 2.142954 4.153340 30 H 3.034826 4.136061 3.402737 2.139768 3.171002 6 7 8 9 10 6 H 0.000000 7 C 3.338686 0.000000 8 H 3.845643 1.107559 0.000000 9 H 4.187863 1.114479 1.770208 0.000000 10 C 3.565842 1.535582 2.188486 2.178512 0.000000 11 H 4.670716 2.172266 2.618124 2.398456 1.106146 12 H 3.484577 2.171240 2.413992 3.067597 1.106599 13 C 3.336912 2.548296 3.494869 2.965159 1.537450 14 H 4.086864 3.496151 4.326131 3.910993 2.167921 15 H 3.972766 2.804760 3.860196 2.796889 2.167457 16 C 2.127973 3.095116 3.998838 3.709918 2.593467 17 H 2.175043 3.696773 4.413007 4.496122 2.978492 18 H 2.804779 3.998298 4.980863 4.422283 3.518892 19 C 3.578389 4.184766 5.053178 4.107768 4.872321 20 H 4.031056 5.185452 6.072780 5.165781 5.721731 21 H 3.803570 3.859310 4.859301 3.661716 4.317109 22 C 4.740115 4.699421 5.404560 4.356093 5.703075 23 H 5.094164 5.515227 6.123822 5.279331 6.575881 24 H 5.632976 5.347512 6.122990 4.835717 6.236187 25 C 4.923827 4.025786 4.510537 3.538293 5.296978 26 H 5.126311 3.562268 4.120103 2.829671 4.746268 27 H 5.945415 4.959311 5.314155 4.388514 6.290995 28 C 4.076381 3.428089 3.654286 3.312115 4.846920 29 H 4.611142 3.271654 3.199913 3.092190 4.796629 30 H 4.413590 4.380116 4.503239 4.383600 5.775768 11 12 13 14 15 11 H 0.000000 12 H 1.770791 0.000000 13 C 2.174429 2.176298 0.000000 14 H 2.474271 2.501081 1.106865 0.000000 15 H 2.493409 3.084595 1.107269 1.771550 0.000000 16 C 3.534758 2.864744 1.545001 2.170926 2.172215 17 H 3.919804 2.832884 2.160172 2.370652 3.050707 18 H 4.334064 3.899009 2.178395 2.576780 2.402273 19 C 5.644039 5.566133 4.239970 5.192864 3.862110 20 H 6.521281 6.357672 4.885392 5.720785 4.523112 21 H 4.965512 5.136436 3.529510 4.425776 2.954069 22 C 6.344374 6.474847 5.355658 6.374944 4.852514 23 H 7.292637 7.253005 6.241828 7.261541 5.833869 24 H 6.752938 7.110662 5.768411 6.718022 5.081749 25 C 5.823127 6.071974 5.367312 6.449081 4.916815 26 H 5.102791 5.639076 4.867924 5.910050 4.293182 27 H 6.742992 7.065705 6.435183 7.511419 5.943140 28 C 5.519221 5.391924 5.182984 6.288353 5.049235 29 H 5.332611 5.299321 5.439176 6.521409 5.351591 30 H 6.518685 6.207487 6.073298 7.169113 6.007759 16 17 18 19 20 16 C 0.000000 17 H 1.111010 0.000000 18 H 1.104020 1.768329 0.000000 19 C 3.543007 4.496324 3.353059 0.000000 20 H 3.987901 4.841468 3.531062 1.104982 0.000000 21 H 3.130024 4.194488 2.860847 1.106789 1.770956 22 C 4.906142 5.885466 4.836889 1.554009 2.173332 23 H 5.599529 6.487984 5.506241 2.178187 2.413431 24 H 5.469311 6.510438 5.250893 2.168773 2.528495 25 C 5.211089 6.170180 5.438468 2.629515 3.543805 26 H 5.021808 6.034767 5.280168 2.954470 3.952666 27 H 6.315377 7.268961 6.524401 3.561999 4.337296 28 C 4.885849 5.662189 5.360815 3.062811 4.012845 29 H 5.381702 6.103508 6.002235 4.047990 5.054328 30 H 5.569088 6.254249 5.999321 3.512164 4.265019 21 22 23 24 25 21 H 0.000000 22 C 2.181661 0.000000 23 H 3.073371 1.106806 0.000000 24 H 2.414294 1.107195 1.771187 0.000000 25 C 2.991704 1.541332 2.165020 2.164762 0.000000 26 H 2.897429 2.180076 3.077761 2.456028 1.106885 27 H 3.970303 2.179370 2.446646 2.516580 1.104344 28 C 3.580635 2.547074 2.858759 3.492413 1.542525 29 H 4.394573 3.509787 3.882807 4.332220 2.198289 30 H 4.268242 2.894224 2.767787 3.896893 2.197828 26 27 28 29 30 26 H 0.000000 27 H 1.771609 0.000000 28 C 2.174114 2.184333 0.000000 29 H 2.467596 2.582537 1.106243 0.000000 30 H 3.095789 2.490855 1.106859 1.773210 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857615 0.7111321 0.6113689 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1499352129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000080 -0.000379 -0.000017 Rot= 1.000000 0.000093 0.000038 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) = 0.274193949510E-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=8.14D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.84D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.57D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.47D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.06D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.02D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.29D-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 0.002156891 0.002073087 0.000795365 2 6 -0.000086724 0.003454822 -0.000727864 3 6 0.000429574 0.004196224 -0.000622001 4 6 0.000384759 0.002370578 0.001392408 5 1 0.000089546 0.000185469 0.000095822 6 1 0.000178335 0.000418181 -0.000031816 7 6 0.003561457 0.003435332 -0.003451488 8 1 0.000661350 0.000089421 -0.000494604 9 1 0.000424010 0.000697870 -0.000390829 10 6 0.001096455 -0.002594328 -0.002239241 11 1 0.000331656 -0.000285002 -0.000287385 12 1 0.000091873 -0.000594266 -0.000193991 13 6 -0.004084842 -0.001414767 0.000727732 14 1 -0.000449679 -0.000314007 0.000200631 15 1 -0.000404173 0.000242825 0.000021252 16 6 -0.006397683 -0.002399758 0.003521875 17 1 -0.000534733 -0.001017569 0.000680439 18 1 -0.001287023 0.000208519 0.000593414 19 6 0.004407654 -0.000054972 0.001271529 20 1 0.000677052 -0.000079528 0.000162361 21 1 0.000276253 0.000263608 0.000136011 22 6 0.001446117 -0.003450728 -0.002268179 23 1 0.000443408 -0.000310367 -0.000573166 24 1 -0.000248178 -0.000499926 -0.000364811 25 6 -0.000632030 -0.002888286 0.000786945 26 1 -0.000059083 -0.000275383 0.000084781 27 1 -0.000094428 -0.000372138 0.000170042 28 6 -0.001843763 -0.000789497 0.000878697 29 1 -0.000437999 -0.000014757 0.000054288 30 1 -0.000096053 -0.000280658 0.000071779 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397683 RMS 0.001629785 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 = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.002777642 at pt 72 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 = 0.17834 NET REACTION COORDINATE UP TO THIS POINT = 5.34962 # 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 -0.743601 -1.091828 -0.751386 2 6 0 0.849607 -0.876801 -0.883296 3 6 0 0.518464 0.589076 -0.630734 4 6 0 -0.804342 0.438932 -0.820005 5 1 0 -1.158925 -1.658344 -1.593803 6 1 0 1.076271 -1.060987 -1.959975 7 6 0 1.353660 1.619092 0.004262 8 1 0 1.449650 2.520668 -0.631766 9 1 0 0.835425 1.958804 0.930427 10 6 0 2.737165 1.057690 0.364518 11 1 0 3.212951 1.705464 1.124499 12 1 0 3.391770 1.091922 -0.527056 13 6 0 2.657650 -0.383763 0.893910 14 1 0 3.674220 -0.723118 1.170654 15 1 0 2.062685 -0.391833 1.827784 16 6 0 2.046377 -1.400389 -0.095405 17 1 0 2.833563 -1.676656 -0.828863 18 1 0 1.792688 -2.331201 0.441684 19 6 0 -1.414986 -1.471474 0.576100 20 1 0 -1.695024 -2.540297 0.564893 21 1 0 -0.686670 -1.347967 1.400156 22 6 0 -2.684307 -0.632402 0.890635 23 1 0 -3.509221 -0.978524 0.238801 24 1 0 -2.994869 -0.856706 1.929328 25 6 0 -2.547137 0.895360 0.738734 26 1 0 -1.865317 1.288922 1.516785 27 1 0 -3.526135 1.377941 0.906534 28 6 0 -2.000325 1.272992 -0.653313 29 1 0 -1.764174 2.352152 -0.710057 30 1 0 -2.750545 1.073471 -1.442370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.613056 0.000000 3 C 2.105423 1.523890 0.000000 4 C 1.533501 2.114405 1.344686 0.000000 5 H 1.096860 2.269324 2.965137 2.263418 0.000000 6 H 2.184851 1.115589 2.191058 2.661953 2.342439 7 C 3.509786 2.696537 1.470274 2.594063 4.428147 8 H 4.227858 3.459207 2.144331 3.074010 5.019394 9 H 3.824679 3.366073 2.100915 2.839517 4.840757 10 C 4.240448 2.976940 2.476441 3.785264 5.137254 11 H 5.195969 4.035434 3.404031 4.639379 6.149608 12 H 4.681921 3.235022 2.918816 4.256709 5.423167 13 C 3.844068 2.582744 2.801262 3.949647 4.730699 14 H 4.831908 3.495822 3.863373 5.036924 5.645898 15 H 3.875223 3.009436 3.064492 3.990087 4.867245 16 C 2.882619 1.525507 2.564969 3.469112 3.547633 17 H 3.625483 2.139816 3.245378 4.208342 4.065148 18 H 3.064673 2.181800 3.361806 4.001257 3.648008 19 C 1.535287 2.758959 3.072547 2.443694 2.192935 20 H 2.176203 3.367435 4.015225 3.403977 2.392741 21 H 2.167483 2.792186 3.054342 2.852362 3.046826 22 C 2.583340 3.961706 3.750242 2.758317 3.090595 23 H 2.939722 4.502093 4.408595 3.232124 3.056875 24 H 3.508521 4.763534 4.581235 3.746454 4.052871 25 C 3.069547 4.160459 3.371523 2.382295 3.726831 26 H 3.474308 4.221559 3.283905 2.703467 4.342939 27 H 4.073200 5.237794 4.398214 3.357207 4.590686 28 C 2.679804 3.577236 2.610087 1.467590 3.191427 29 H 3.592253 4.157885 2.885336 2.143310 4.151074 30 H 3.032129 4.132460 3.402913 2.139553 3.165281 6 7 8 9 10 6 H 0.000000 7 C 3.334366 0.000000 8 H 3.838203 1.107513 0.000000 9 H 4.187071 1.114339 1.770144 0.000000 10 C 3.556772 1.535918 2.188740 2.179191 0.000000 11 H 4.661827 2.172408 2.618827 2.398849 1.106144 12 H 3.471283 2.171198 2.413320 3.067677 1.106609 13 C 3.332274 2.550155 3.496094 2.968073 1.537650 14 H 4.082197 3.497345 4.326613 3.912694 2.167766 15 H 3.970881 2.805667 3.861070 2.799449 2.167300 16 C 2.129065 3.099525 4.002306 3.715227 2.594392 17 H 2.178655 3.707583 4.423980 4.506022 2.984980 18 H 2.809744 3.998612 4.981024 4.422597 3.518888 19 C 3.578623 4.188555 5.059869 4.117851 4.866394 20 H 4.030310 5.187417 6.077362 5.174814 5.712264 21 H 3.805365 3.861983 4.864043 3.670444 4.310729 22 C 4.738313 4.707447 5.417485 4.370863 5.703119 23 H 5.086075 5.518172 6.131283 5.289819 6.571097 24 H 5.634057 5.361451 6.141629 4.857577 6.242576 25 C 4.923354 4.034781 4.527052 3.550969 5.300023 26 H 5.124731 3.571911 4.137931 2.843688 4.750160 27 H 5.945367 4.968365 5.332038 4.400134 6.294861 28 C 4.076797 3.435317 3.668717 3.319646 4.850376 29 H 4.613019 3.281541 3.219190 3.099003 4.805454 30 H 4.412296 4.385766 4.515871 4.390121 5.777548 11 12 13 14 15 11 H 0.000000 12 H 1.770888 0.000000 13 C 2.174029 2.176172 0.000000 14 H 2.472430 2.501274 1.106872 0.000000 15 H 2.493267 3.084359 1.107325 1.771614 0.000000 16 C 3.534881 2.864964 1.544645 2.170594 2.171659 17 H 3.924067 2.840371 2.161126 2.369390 3.050049 18 H 4.333364 3.900422 2.178343 2.580211 2.399024 19 C 5.640167 5.558134 4.227349 5.178181 3.850524 20 H 6.513668 6.345143 4.868743 5.700691 4.509010 21 H 4.960492 5.128439 3.517165 4.411403 2.942110 22 C 6.348068 6.473164 5.347741 6.365336 4.844590 23 H 7.292178 7.245479 6.230025 7.248132 5.823677 24 H 6.763838 7.114783 5.765998 6.713433 5.079889 25 C 5.829554 6.075482 5.361907 6.442928 4.908499 26 H 5.110401 5.643851 4.862414 5.903777 4.283790 27 H 6.750561 7.070672 6.429849 7.505287 5.934283 28 C 5.525025 5.396612 5.180296 6.285840 5.043366 29 H 5.343741 5.310878 5.441550 6.524607 5.349293 30 H 6.523153 6.210167 6.068798 7.164722 6.000684 16 17 18 19 20 16 C 0.000000 17 H 1.110832 0.000000 18 H 1.104189 1.768089 0.000000 19 C 3.526614 4.479530 3.323608 0.000000 20 H 3.966543 4.816278 3.496146 1.104957 0.000000 21 H 3.115927 4.179547 2.834190 1.106692 1.770902 22 C 4.892999 5.873162 4.809465 1.553753 2.173672 23 H 5.581607 6.469792 5.475504 2.177749 2.415944 24 H 5.459789 6.500043 5.225699 2.169146 2.527006 25 C 5.202559 6.166407 5.415997 2.628710 3.544017 26 H 5.013271 6.031268 5.257578 2.950842 3.949432 27 H 6.306813 7.265531 6.501054 3.561643 4.338465 28 C 4.882010 5.665485 5.345669 3.063685 4.014774 29 H 5.383275 6.114295 5.992626 4.049228 5.056317 30 H 5.562801 6.254747 5.981841 3.512076 4.266444 21 22 23 24 25 21 H 0.000000 22 C 2.182246 0.000000 23 H 3.074415 1.106875 0.000000 24 H 2.418500 1.107088 1.771237 0.000000 25 C 2.988534 1.541411 2.164943 2.165113 0.000000 26 H 2.890673 2.180434 3.078469 2.459634 1.106857 27 H 3.966964 2.179543 2.449302 2.514359 1.104300 28 C 3.579365 2.546003 2.853411 3.492101 1.542532 29 H 4.393734 3.509476 3.878005 4.333329 2.198698 30 H 4.266486 2.890900 2.759095 3.892766 2.197797 26 27 28 29 30 26 H 0.000000 27 H 1.771624 0.000000 28 C 2.174352 2.184544 0.000000 29 H 2.469719 2.582046 1.106153 0.000000 30 H 3.096231 2.492306 1.106910 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6856906 0.7122236 0.6119150 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2404378555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000069 -0.000366 -0.000009 Rot= 1.000000 0.000100 0.000036 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) = 0.264936680284E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=6.83D-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=1.56D-04 Max=2.86D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.43D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.17D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.01D-08 Max=2.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.27D-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 0.001765869 0.002135712 0.000474967 2 6 -0.000036158 0.003181957 -0.000749881 3 6 0.000435127 0.003821007 -0.000577865 4 6 0.000364475 0.002381121 0.001306952 5 1 0.000052495 0.000206244 0.000064495 6 1 0.000181216 0.000375615 -0.000026799 7 6 0.003514664 0.003094668 -0.003449267 8 1 0.000639198 0.000051963 -0.000503375 9 1 0.000421941 0.000669373 -0.000395204 10 6 0.001149817 -0.002515876 -0.002192122 11 1 0.000327043 -0.000260459 -0.000295597 12 1 0.000089662 -0.000589469 -0.000191086 13 6 -0.003833329 -0.001231443 0.000923119 14 1 -0.000430344 -0.000288681 0.000226890 15 1 -0.000388963 0.000253168 0.000029718 16 6 -0.006014047 -0.002154279 0.003511683 17 1 -0.000511324 -0.000950039 0.000672980 18 1 -0.001213669 0.000222544 0.000570770 19 6 0.004196626 0.000099366 0.001078219 20 1 0.000679457 -0.000067086 0.000169358 21 1 0.000275579 0.000301270 0.000100106 22 6 0.001293056 -0.003436408 -0.002059581 23 1 0.000408246 -0.000314909 -0.000517850 24 1 -0.000220302 -0.000489767 -0.000335190 25 6 -0.000708490 -0.002918883 0.000790103 26 1 -0.000068024 -0.000279350 0.000088914 27 1 -0.000099030 -0.000369598 0.000163391 28 6 -0.001762797 -0.000672317 0.000966700 29 1 -0.000421091 -0.000007347 0.000083469 30 1 -0.000086903 -0.000248099 0.000071985 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014047 RMS 0.001552128 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 = 0.000000019 at pt 17 Maximum DWI gradient std dev = 0.002935230 at pt 71 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 5.52796 # 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 -0.741040 -1.088419 -0.750846 2 6 0 0.849534 -0.871952 -0.884483 3 6 0 0.519156 0.594852 -0.631635 4 6 0 -0.803772 0.442696 -0.818003 5 1 0 -1.158197 -1.654320 -1.592854 6 1 0 1.079685 -1.054286 -1.960534 7 6 0 1.359190 1.623734 -0.001198 8 1 0 1.461536 2.521569 -0.641455 9 1 0 0.843214 1.971239 0.923160 10 6 0 2.739027 1.053767 0.361085 11 1 0 3.219119 1.700842 1.118939 12 1 0 3.393596 1.080877 -0.530778 13 6 0 2.651755 -0.385572 0.895499 14 1 0 3.666364 -0.728402 1.175135 15 1 0 2.055391 -0.386984 1.828572 16 6 0 2.037099 -1.403557 -0.089843 17 1 0 2.824828 -1.694155 -0.816869 18 1 0 1.770257 -2.327686 0.452708 19 6 0 -1.408497 -1.471207 0.577650 20 1 0 -1.682287 -2.541619 0.568088 21 1 0 -0.681413 -1.342018 1.401831 22 6 0 -2.682354 -0.637811 0.887514 23 1 0 -3.502032 -0.984574 0.229354 24 1 0 -2.998840 -0.865877 1.923486 25 6 0 -2.548320 0.890731 0.739992 26 1 0 -1.866699 1.283648 1.518520 27 1 0 -3.528094 1.371014 0.909549 28 6 0 -2.003050 1.272010 -0.651707 29 1 0 -1.771919 2.352176 -0.708218 30 1 0 -2.752143 1.069081 -1.441038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610789 0.000000 3 C 2.106111 1.524662 0.000000 4 C 1.533870 2.113324 1.344628 0.000000 5 H 1.096924 2.268231 2.965844 2.263512 0.000000 6 H 2.186218 1.115394 2.190850 2.663408 2.345921 7 C 3.511226 2.695995 1.470274 2.596233 4.429023 8 H 4.230286 3.456819 2.144858 3.079693 5.020579 9 H 3.830621 3.369176 2.101628 2.842649 4.845683 10 C 4.235117 2.971535 2.474656 3.783528 5.132248 11 H 5.192199 4.030869 3.402576 4.638786 6.145879 12 H 4.674344 3.226593 2.916984 4.255311 5.415545 13 C 3.836079 2.579322 2.800241 3.944970 4.724125 14 H 4.823301 3.492444 3.862685 5.032513 5.638748 15 H 3.868518 3.008314 3.062129 3.983408 4.862041 16 C 2.873028 1.524587 2.567358 3.465460 3.540034 17 H 3.617553 2.140649 3.254226 4.211042 4.058106 18 H 3.048104 2.180590 3.358911 3.989404 3.635050 19 C 1.535229 2.756019 3.073567 2.444701 2.192548 20 H 2.176540 3.362717 4.015362 3.405755 2.394085 21 H 2.168384 2.791414 3.054147 2.850937 3.048442 22 C 2.579916 3.958411 3.751924 2.757780 3.083597 23 H 2.931664 4.493266 4.405206 3.227175 3.043446 24 H 3.507027 4.763896 4.586793 3.747859 4.046512 25 C 3.066903 4.158290 3.373176 2.381498 3.721814 26 H 3.470422 4.218880 3.284800 2.701176 4.337543 27 H 4.071043 5.235749 4.399763 3.356805 4.585966 28 C 2.678455 3.576030 2.611603 1.467543 3.187937 29 H 3.591966 4.159096 2.888439 2.143706 4.148644 30 H 3.029143 4.129096 3.403150 2.139318 3.159213 6 7 8 9 10 6 H 0.000000 7 C 3.330002 0.000000 8 H 3.830473 1.107480 0.000000 9 H 4.186336 1.114194 1.770087 0.000000 10 C 3.547848 1.536249 2.188953 2.179860 0.000000 11 H 4.653071 2.172554 2.619481 2.399244 1.106136 12 H 3.457934 2.171165 2.412612 3.067756 1.106623 13 C 3.327989 2.551882 3.497188 2.970883 1.537828 14 H 4.077933 3.498479 4.327076 3.914298 2.167662 15 H 3.969209 2.806375 3.861785 2.801850 2.167173 16 C 2.130286 3.103532 4.005267 3.720320 2.595088 17 H 2.182413 3.717769 4.434148 4.515486 2.990989 18 H 2.814636 3.998591 4.980741 4.422838 3.518684 19 C 3.578722 4.192114 5.066120 4.127955 4.860489 20 H 4.029216 5.188915 6.081323 5.183639 5.702427 21 H 3.806542 3.863708 4.867706 3.678490 4.303760 22 C 4.736852 4.715769 5.430585 4.386119 5.703502 23 H 5.078641 5.521585 6.139085 5.300883 6.566811 24 H 5.635200 5.375407 6.160249 4.879678 6.248940 25 C 4.923247 4.044168 4.543894 3.564204 5.303413 26 H 5.123566 3.582117 4.156331 2.858472 4.754494 27 H 5.945678 4.977838 5.350309 4.412345 6.299069 28 C 4.077736 3.442605 3.683050 3.327213 4.853933 29 H 4.615617 3.291557 3.238577 3.105709 4.814344 30 H 4.411516 4.391337 4.528151 4.396580 5.779346 11 12 13 14 15 11 H 0.000000 12 H 1.770978 0.000000 13 C 2.173696 2.176021 0.000000 14 H 2.470711 2.501606 1.106870 0.000000 15 H 2.493363 3.084143 1.107373 1.771660 0.000000 16 C 3.534914 2.864772 1.544343 2.170371 2.171191 17 H 3.927955 2.847131 2.162071 2.368322 3.049440 18 H 4.332679 3.901381 2.178281 2.583570 2.395961 19 C 5.636464 5.549941 4.214888 5.163619 3.839123 20 H 6.505820 6.332027 4.851768 5.680170 4.494609 21 H 4.955116 5.119677 3.504450 4.396712 2.929897 22 C 6.352184 6.471677 5.340075 6.355876 4.836810 23 H 7.292235 7.238340 6.218653 7.235056 5.813739 24 H 6.774833 7.118743 5.763391 6.708493 5.077756 25 C 5.836372 6.079258 5.356670 6.436866 4.900176 26 H 5.118522 5.649021 4.857044 5.897546 4.274335 27 H 6.758515 7.075911 6.424666 7.499221 5.925409 28 C 5.530835 5.401383 5.177705 6.283411 5.037359 29 H 5.354736 5.322615 5.443902 6.527780 5.346644 30 H 6.527525 6.212795 6.064449 7.160485 5.993569 16 17 18 19 20 16 C 0.000000 17 H 1.110644 0.000000 18 H 1.104347 1.767854 0.000000 19 C 3.510307 4.462670 3.294487 0.000000 20 H 3.944856 4.790656 3.461090 1.104913 0.000000 21 H 3.101481 4.164175 2.807679 1.106624 1.770852 22 C 4.880044 5.860873 4.782309 1.553472 2.174086 23 H 5.564118 6.451918 5.445261 2.177386 2.418801 24 H 5.450071 6.489276 5.200420 2.169537 2.525574 25 C 5.194078 6.162481 5.393594 2.627604 3.544092 26 H 5.004752 6.027585 5.234992 2.946933 3.945883 27 H 6.298286 7.261915 6.477779 3.561049 4.339619 28 C 4.878232 5.668670 5.330608 3.064318 4.016783 29 H 5.384843 6.124923 5.982965 4.050159 5.058282 30 H 5.556663 6.255211 5.964596 3.511915 4.268294 21 22 23 24 25 21 H 0.000000 22 C 2.182704 0.000000 23 H 3.075445 1.106929 0.000000 24 H 2.422665 1.106986 1.771264 0.000000 25 C 2.984719 1.541483 2.164968 2.165479 0.000000 26 H 2.883166 2.180703 3.079139 2.462965 1.106840 27 H 3.963141 2.179711 2.451967 2.512341 1.104255 28 C 3.577274 2.545205 2.848752 3.491959 1.542569 29 H 4.391877 3.509313 3.873788 4.334405 2.199076 30 H 4.264180 2.887993 2.751371 3.889080 2.197782 26 27 28 29 30 26 H 0.000000 27 H 1.771641 0.000000 28 C 2.174536 2.184738 0.000000 29 H 2.471659 2.581473 1.106063 0.000000 30 H 3.096616 2.493697 1.106962 1.773189 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857133 0.7132350 0.6124318 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3274294065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000059 -0.000355 -0.000001 Rot= 1.000000 0.000104 0.000034 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) = 0.256079944335E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=8.13D-03 Max=6.78D-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=1.56D-04 Max=2.85D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.29D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.42D-06 Max=1.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=3.00D-08 Max=2.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.26D-09 Max=3.13D-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 0.001471167 0.002160862 0.000219271 2 6 -0.000017686 0.002920655 -0.000737746 3 6 0.000442769 0.003494202 -0.000556224 4 6 0.000348750 0.002374048 0.001222415 5 1 0.000026660 0.000219502 0.000038953 6 1 0.000181440 0.000335122 -0.000020441 7 6 0.003468345 0.002787694 -0.003440294 8 1 0.000617427 0.000020394 -0.000507147 9 1 0.000419178 0.000639388 -0.000397486 10 6 0.001198449 -0.002435293 -0.002144503 11 1 0.000321971 -0.000239131 -0.000300692 12 1 0.000088559 -0.000582172 -0.000186757 13 6 -0.003617169 -0.001061305 0.001077405 14 1 -0.000413387 -0.000266523 0.000245774 15 1 -0.000373675 0.000262182 0.000036666 16 6 -0.005684841 -0.001919353 0.003486691 17 1 -0.000491208 -0.000881378 0.000660041 18 1 -0.001142056 0.000231496 0.000546570 19 6 0.003991723 0.000223999 0.000890173 20 1 0.000673977 -0.000055039 0.000168214 21 1 0.000270192 0.000325734 0.000070121 22 6 0.001164395 -0.003402414 -0.001883403 23 1 0.000375786 -0.000316804 -0.000468363 24 1 -0.000193063 -0.000479349 -0.000308492 25 6 -0.000787810 -0.002925513 0.000796188 26 1 -0.000079446 -0.000280017 0.000094341 27 1 -0.000105141 -0.000366741 0.000155237 28 6 -0.001675275 -0.000566799 0.001059096 29 1 -0.000401945 -0.000001093 0.000111380 30 1 -0.000078089 -0.000216355 0.000073010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684841 RMS 0.001483968 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 = 0.000000019 at pt 17 Maximum DWI gradient std dev = 0.003037235 at pt 71 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 = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 5.70632 # 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 -0.738798 -1.084843 -0.750659 2 6 0 0.849473 -0.867309 -0.885683 3 6 0 0.519890 0.600371 -0.632553 4 6 0 -0.803201 0.446597 -0.816050 5 1 0 -1.157866 -1.649919 -1.592320 6 1 0 1.083230 -1.048065 -1.960984 7 6 0 1.364882 1.628096 -0.006874 8 1 0 1.473517 2.521953 -0.651608 9 1 0 0.851268 1.983625 0.915568 10 6 0 2.741043 1.049809 0.357583 11 1 0 3.225449 1.696418 1.113067 12 1 0 3.395496 1.069519 -0.534579 13 6 0 2.645939 -0.387190 0.897382 14 1 0 3.658490 -0.733505 1.180130 15 1 0 2.048070 -0.381762 1.829525 16 6 0 2.027934 -1.406487 -0.084095 17 1 0 2.816075 -1.711080 -0.804629 18 1 0 1.748232 -2.323859 0.463720 19 6 0 -1.402064 -1.470748 0.578965 20 1 0 -1.669182 -2.542800 0.571341 21 1 0 -0.676054 -1.335442 1.403055 22 6 0 -2.680514 -0.643385 0.884527 23 1 0 -3.495126 -0.990892 0.220428 24 1 0 -3.002461 -0.875232 1.917871 25 6 0 -2.549684 0.885908 0.741315 26 1 0 -1.868383 1.278163 1.520444 27 1 0 -3.530267 1.363846 0.912520 28 6 0 -2.005743 1.271151 -0.649879 29 1 0 -1.779604 2.352315 -0.705769 30 1 0 -2.753635 1.065115 -1.439621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.608775 0.000000 3 C 2.106702 1.525380 0.000000 4 C 1.534188 2.112469 1.344576 0.000000 5 H 1.096960 2.267427 2.966449 2.263572 0.000000 6 H 2.187699 1.115162 2.190758 2.665241 2.349607 7 C 3.512653 2.695366 1.470274 2.598324 4.429817 8 H 4.232391 3.454174 2.145284 3.085059 5.021318 9 H 3.836681 3.372289 2.102351 2.845738 4.850645 10 C 4.230159 2.966327 2.473032 3.781924 5.127587 11 H 5.188848 4.026532 3.401258 4.638272 6.142519 12 H 4.666943 3.218199 2.915271 4.253976 5.408073 13 C 3.828735 2.576262 2.799297 3.940510 4.718266 14 H 4.815344 3.489422 3.862106 5.028326 5.632369 15 H 3.862423 3.007448 3.059697 3.976806 4.857496 16 C 2.864013 1.523820 2.569530 3.461936 3.533175 17 H 3.610016 2.141505 3.262650 4.213652 4.051717 18 H 3.032358 2.179494 3.355855 3.977819 3.623107 19 C 1.535169 2.752953 3.074283 2.445591 2.192308 20 H 2.176910 3.357650 4.015087 3.407531 2.395853 21 H 2.169153 2.790109 3.053090 2.848905 3.050134 22 C 2.576622 3.955325 3.753804 2.757595 3.076742 23 H 2.923898 4.484896 4.402278 3.222906 3.030372 24 H 3.505589 4.764175 4.592278 3.749440 4.040311 25 C 3.064172 4.156340 3.375104 2.380879 3.716642 26 H 3.466651 4.216543 3.286129 2.699133 4.332182 27 H 4.068728 5.233901 4.401581 3.356515 4.580971 28 C 2.676941 3.575034 2.613248 1.467518 3.184295 29 H 3.591566 4.160576 2.891771 2.144128 4.146131 30 H 3.025980 4.125954 3.403426 2.139065 3.152968 6 7 8 9 10 6 H 0.000000 7 C 3.325614 0.000000 8 H 3.822540 1.107458 0.000000 9 H 4.185630 1.114046 1.770037 0.000000 10 C 3.539092 1.536576 2.189131 2.180506 0.000000 11 H 4.644467 2.172705 2.620086 2.399631 1.106122 12 H 3.444613 2.171145 2.411900 3.067834 1.106639 13 C 3.324014 2.553462 3.498151 2.973539 1.537985 14 H 4.074004 3.499540 4.327514 3.915774 2.167603 15 H 3.967723 2.806891 3.862342 2.804051 2.167076 16 C 2.131582 3.107136 4.007753 3.725147 2.595572 17 H 2.186206 3.727261 4.443473 4.524421 2.996478 18 H 2.819408 3.998295 4.980092 4.423022 3.518320 19 C 3.578643 4.195478 5.071976 4.138055 4.854643 20 H 4.027738 5.190014 6.084725 5.192271 5.692330 21 H 3.807155 3.864697 4.870503 3.685996 4.296393 22 C 4.735659 4.724347 5.443809 4.401776 5.704197 23 H 5.071802 5.525436 6.147190 5.312449 6.563009 24 H 5.636333 5.389339 6.178791 4.901928 6.255247 25 C 4.923488 4.053943 4.561033 3.577964 5.307157 26 H 5.122860 3.592931 4.175299 2.874031 4.759328 27 H 5.946318 4.987745 5.368945 4.425154 6.303643 28 C 4.079155 3.449924 3.697263 3.334780 4.857566 29 H 4.618870 3.301626 3.257991 3.112259 4.823224 30 H 4.411222 4.396805 4.540062 4.402943 5.781148 11 12 13 14 15 11 H 0.000000 12 H 1.771060 0.000000 13 C 2.173424 2.175856 0.000000 14 H 2.469119 2.502057 1.106861 0.000000 15 H 2.493665 3.083951 1.107414 1.771691 0.000000 16 C 3.534863 2.864221 1.544083 2.170226 2.170808 17 H 3.931436 2.853136 2.162978 2.367401 3.048883 18 H 4.332025 3.901934 2.178216 2.586804 2.393129 19 C 5.632946 5.541617 4.202597 5.149188 3.827952 20 H 6.497834 6.318454 4.834586 5.659352 4.480075 21 H 4.949545 5.110360 3.491494 4.381815 2.917574 22 C 6.356675 6.470378 5.332627 6.346533 4.829180 23 H 7.292775 7.231597 6.207689 7.222292 5.804072 24 H 6.785864 7.122528 5.760555 6.703179 5.075350 25 C 5.843568 6.083320 5.351601 6.430901 4.891884 26 H 5.127184 5.654650 4.851877 5.891430 4.264913 27 H 6.766870 7.081449 6.419648 7.493246 5.916577 28 C 5.536623 5.406230 5.175157 6.281012 5.031198 29 H 5.365531 5.334466 5.446137 6.530832 5.343592 30 H 6.531785 6.215378 6.060213 7.156360 5.986413 16 17 18 19 20 16 C 0.000000 17 H 1.110457 0.000000 18 H 1.104493 1.767624 0.000000 19 C 3.494090 4.445761 3.265800 0.000000 20 H 3.922941 4.764723 3.426111 1.104855 0.000000 21 H 3.086781 4.148487 2.781453 1.106582 1.770808 22 C 4.867241 5.848566 4.755509 1.553169 2.174547 23 H 5.547039 6.434336 5.415607 2.177089 2.421906 24 H 5.440125 6.478117 5.175148 2.169925 2.524194 25 C 5.185649 6.158382 5.371382 2.626255 3.544039 26 H 4.996316 6.023760 5.212593 2.942847 3.942110 27 H 6.289800 7.258088 6.454699 3.560257 4.340729 28 C 4.874464 5.671647 5.315686 3.064717 4.018815 29 H 5.386317 6.135244 5.973268 4.050788 5.060173 30 H 5.550646 6.255570 5.947660 3.511700 4.270487 21 22 23 24 25 21 H 0.000000 22 C 2.183043 0.000000 23 H 3.076441 1.106969 0.000000 24 H 2.426725 1.106888 1.771273 0.000000 25 C 2.980400 1.541546 2.165078 2.165849 0.000000 26 H 2.875128 2.180893 3.079765 2.466007 1.106833 27 H 3.958954 2.179872 2.454592 2.510534 1.104210 28 C 3.574484 2.544634 2.844738 3.491954 1.542629 29 H 4.389136 3.509259 3.870128 4.335427 2.199415 30 H 4.261435 2.885478 2.744584 3.885822 2.197770 26 27 28 29 30 26 H 0.000000 27 H 1.771658 0.000000 28 C 2.174677 2.184917 0.000000 29 H 2.473401 2.580844 1.105974 0.000000 30 H 3.096942 2.494989 1.107017 1.773178 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6858264 0.7141745 0.6129205 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4114119543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000050 -0.000344 0.000005 Rot= 1.000000 0.000107 0.000032 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) = 0.247589686848E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=6.77D-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=1.55D-04 Max=2.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.26D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.41D-06 Max=1.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.16D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.98D-08 Max=2.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=3.11D-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 0.001241551 0.002158850 0.000017385 2 6 -0.000015055 0.002678229 -0.000705894 3 6 0.000451440 0.003208709 -0.000550979 4 6 0.000336512 0.002350749 0.001143511 5 1 0.000008435 0.000227415 0.000018195 6 1 0.000179780 0.000297484 -0.000013608 7 6 0.003420103 0.002513203 -0.003425471 8 1 0.000596163 -0.000006050 -0.000507048 9 1 0.000415585 0.000609032 -0.000398125 10 6 0.001239708 -0.002354135 -0.002096605 11 1 0.000316346 -0.000220578 -0.000303257 12 1 0.000088008 -0.000572967 -0.000181385 13 6 -0.003428347 -0.000903830 0.001197879 14 1 -0.000398334 -0.000246507 0.000259584 15 1 -0.000359026 0.000269832 0.000041889 16 6 -0.005391521 -0.001699314 0.003448209 17 1 -0.000472764 -0.000814554 0.000643734 18 1 -0.001073437 0.000236738 0.000521947 19 6 0.003789193 0.000316903 0.000714444 20 1 0.000661886 -0.000044165 0.000161428 21 1 0.000261345 0.000338965 0.000045321 22 6 0.001055171 -0.003352876 -0.001732776 23 1 0.000346136 -0.000316211 -0.000424533 24 1 -0.000167686 -0.000468476 -0.000284566 25 6 -0.000864747 -0.002912522 0.000802135 26 1 -0.000092395 -0.000277942 0.000100451 27 1 -0.000112076 -0.000363592 0.000145655 28 6 -0.001581552 -0.000470912 0.001150612 29 1 -0.000380977 0.000004201 0.000137464 30 1 -0.000069445 -0.000185680 0.000074404 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391521 RMS 0.001422694 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 = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003102305 at pt 71 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 5.88468 # 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 -0.736817 -1.081139 -0.750772 2 6 0 0.849409 -0.862871 -0.886869 3 6 0 0.520668 0.605660 -0.633512 4 6 0 -0.802623 0.450608 -0.814144 5 1 0 -1.157838 -1.645214 -1.592150 6 1 0 1.086876 -1.042322 -1.961308 7 6 0 1.370727 1.632194 -0.012758 8 1 0 1.485573 2.521867 -0.662160 9 1 0 0.859569 1.995917 0.907674 10 6 0 2.743207 1.045827 0.354018 11 1 0 3.231923 1.692169 1.106922 12 1 0 3.397476 1.057890 -0.538435 13 6 0 2.640186 -0.388616 0.899526 14 1 0 3.650587 -0.738433 1.185580 15 1 0 2.040724 -0.376178 1.830618 16 6 0 2.018871 -1.409177 -0.078184 17 1 0 2.807301 -1.727379 -0.792208 18 1 0 1.726655 -2.319760 0.474676 19 6 0 -1.395711 -1.470135 0.580045 20 1 0 -1.655839 -2.543847 0.574549 21 1 0 -0.670669 -1.328417 1.403882 22 6 0 -2.678775 -0.649095 0.881656 23 1 0 -3.488496 -0.997433 0.211985 24 1 0 -3.005733 -0.884747 1.912466 25 6 0 -2.551233 0.880919 0.742701 26 1 0 -1.870409 1.272515 1.522579 27 1 0 -3.532677 1.356447 0.915408 28 6 0 -2.008382 1.270414 -0.647821 29 1 0 -1.787165 2.352560 -0.702705 30 1 0 -2.755008 1.061601 -1.438112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606946 0.000000 3 C 2.107205 1.526055 0.000000 4 C 1.534470 2.111807 1.344533 0.000000 5 H 1.096976 2.266830 2.966952 2.263613 0.000000 6 H 2.189237 1.114905 2.190772 2.667402 2.353401 7 C 3.514055 2.694660 1.470274 2.600349 4.430521 8 H 4.234209 3.451326 2.145626 3.090154 5.021660 9 H 3.842808 3.375376 2.103074 2.848775 4.855604 10 C 4.225531 2.961317 2.471566 3.780449 5.123223 11 H 5.185862 4.022413 3.400076 4.637837 6.139472 12 H 4.659711 3.209887 2.913687 4.252721 5.400738 13 C 3.821939 2.573521 2.798418 3.936228 4.713011 14 H 4.807933 3.486708 3.861615 5.024321 5.626632 15 H 3.856849 3.006799 3.057207 3.970261 4.853514 16 C 2.855485 1.523175 2.571491 3.458506 3.526937 17 H 3.602793 2.142353 3.270619 4.216120 4.045860 18 H 3.017382 2.178506 3.352695 3.966515 3.612074 19 C 1.535101 2.749758 3.074761 2.446380 2.192183 20 H 2.177290 3.352266 4.014473 3.409283 2.397943 21 H 2.169806 2.788352 3.051378 2.846398 3.051869 22 C 2.573458 3.952399 3.755873 2.757723 3.070052 23 H 2.916444 4.476941 4.399792 3.219267 3.017697 24 H 3.504196 4.764334 4.597698 3.751170 4.034274 25 C 3.061412 4.154596 3.377322 2.380456 3.711392 26 H 3.463069 4.214585 3.287959 2.697401 4.326943 27 H 4.066303 5.232232 4.403685 3.356350 4.575771 28 C 2.675309 3.574216 2.614995 1.467514 3.180577 29 H 3.591077 4.162264 2.895262 2.144566 4.143593 30 H 3.022726 4.123019 3.403722 2.138798 3.146669 6 7 8 9 10 6 H 0.000000 7 C 3.321213 0.000000 8 H 3.814471 1.107443 0.000000 9 H 4.184928 1.113899 1.769995 0.000000 10 C 3.530515 1.536897 2.189282 2.181123 0.000000 11 H 4.636023 2.172863 2.620647 2.400005 1.106104 12 H 3.431375 2.171146 2.411205 3.067914 1.106655 13 C 3.320313 2.554890 3.498986 2.976014 1.538122 14 H 4.070365 3.500521 4.327930 3.917101 2.167583 15 H 3.966394 2.807221 3.862745 2.806027 2.167009 16 C 2.132922 3.110355 4.009805 3.729686 2.595863 17 H 2.189969 3.736043 4.451962 4.532791 3.001435 18 H 2.824037 3.997776 4.979143 4.423165 3.517827 19 C 3.578371 4.198695 5.077495 4.148150 4.848896 20 H 4.025871 5.190795 6.087642 5.200742 5.682077 21 H 3.807272 3.865149 4.872637 3.693108 4.288798 22 C 4.734681 4.733151 5.457121 4.417765 5.705177 23 H 5.065496 5.529692 6.155564 5.324453 6.559665 24 H 5.637411 5.403229 6.197221 4.924266 6.261484 25 C 4.924060 4.064099 4.578444 3.592215 5.311249 26 H 5.122643 3.604384 4.194828 2.890363 4.764701 27 H 5.947256 4.998089 5.387927 4.438559 6.308594 28 C 4.081007 3.457248 3.711342 3.342314 4.861246 29 H 4.622707 3.311682 3.277366 3.118609 4.832027 30 H 4.411383 4.402147 4.551594 4.409176 5.782936 11 12 13 14 15 11 H 0.000000 12 H 1.771134 0.000000 13 C 2.173208 2.175684 0.000000 14 H 2.467648 2.502612 1.106847 0.000000 15 H 2.494143 3.083786 1.107448 1.771711 0.000000 16 C 3.534730 2.863355 1.543857 2.170137 2.170505 17 H 3.934502 2.858396 2.163834 2.366600 3.048377 18 H 4.331413 3.902122 2.178153 2.589883 2.390550 19 C 5.629633 5.533223 4.190491 5.134899 3.817037 20 H 6.489798 6.304541 4.817308 5.638355 4.465544 21 H 4.943920 5.100672 3.478413 4.366805 2.905256 22 C 6.361495 6.469257 5.325365 6.337284 4.821689 23 H 7.293758 7.225240 6.197105 7.209818 5.794671 24 H 6.796893 7.126138 5.757481 6.697490 5.072680 25 C 5.851126 6.087673 5.346694 6.425030 4.883639 26 H 5.136407 5.660782 4.846959 5.885480 4.255590 27 H 6.775633 7.087299 6.414805 7.487376 5.907826 28 C 5.542364 5.411139 5.172605 6.278595 5.024857 29 H 5.376069 5.346369 5.448177 6.533683 5.340083 30 H 6.535913 6.217917 6.056055 7.152310 5.979202 16 17 18 19 20 16 C 0.000000 17 H 1.110273 0.000000 18 H 1.104629 1.767402 0.000000 19 C 3.477981 4.428834 3.237612 0.000000 20 H 3.900901 4.738594 3.391380 1.104787 0.000000 21 H 3.071915 4.132585 2.755602 1.106562 1.770770 22 C 4.854574 5.836227 4.729118 1.552845 2.175039 23 H 5.530354 6.417031 5.386590 2.176847 2.425176 24 H 5.429950 6.466580 5.149951 2.170299 2.522865 25 C 5.177281 6.154109 5.349440 2.624718 3.543872 26 H 4.988027 6.019849 5.190511 2.938680 3.938201 27 H 6.281367 7.254051 6.431897 3.559306 4.341774 28 C 4.870673 5.674365 5.300929 3.064903 4.020829 29 H 5.387634 6.145164 5.963533 4.051134 5.061959 30 H 5.544733 6.255788 5.931076 3.511457 4.272965 21 22 23 24 25 21 H 0.000000 22 C 2.183274 0.000000 23 H 3.077388 1.106999 0.000000 24 H 2.430643 1.106798 1.771268 0.000000 25 C 2.975710 1.541597 2.165255 2.166217 0.000000 26 H 2.866760 2.181015 3.080345 2.468756 1.106832 27 H 3.954515 2.180020 2.457134 2.508933 1.104168 28 C 3.571118 2.544257 2.841327 3.492063 1.542708 29 H 4.385643 3.509288 3.866994 4.336379 2.199710 30 H 4.258355 2.883335 2.738695 3.882977 2.197753 26 27 28 29 30 26 H 0.000000 27 H 1.771676 0.000000 28 C 2.174782 2.185077 0.000000 29 H 2.474937 2.580182 1.105889 0.000000 30 H 3.097207 2.496149 1.107074 1.773167 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6860224 0.7150486 0.6133813 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4925885991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000043 -0.000334 0.000011 Rot= 1.000000 0.000109 0.000030 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) = 0.239439678222E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=8.12D-03 Max=6.76D-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=1.55D-04 Max=2.81D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.24D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.97D-08 Max=2.21D-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 0.001057944 0.002136993 -0.000139684 2 6 -0.000019003 0.002456862 -0.000663807 3 6 0.000460510 0.002957847 -0.000556619 4 6 0.000327167 0.002313489 0.001073431 5 1 -0.000004507 0.000231545 0.000001388 6 1 0.000176789 0.000263020 -0.000006861 7 6 0.003368394 0.002268869 -0.003405495 8 1 0.000575447 -0.000028172 -0.000504074 9 1 0.000411116 0.000579136 -0.000397516 10 6 0.001272062 -0.002273198 -0.002048540 11 1 0.000310134 -0.000204356 -0.000303801 12 1 0.000087594 -0.000562294 -0.000175285 13 6 -0.003260787 -0.000758162 0.001290285 14 1 -0.000384813 -0.000227957 0.000269829 15 1 -0.000345358 0.000276143 0.000045364 16 6 -0.005122442 -0.001495943 0.003397409 17 1 -0.000455131 -0.000751140 0.000625427 18 1 -0.001008388 0.000239306 0.000497540 19 6 0.003587201 0.000379546 0.000554118 20 1 0.000644389 -0.000034838 0.000150743 21 1 0.000249949 0.000342903 0.000025051 22 6 0.000960667 -0.003291145 -0.001602536 23 1 0.000319109 -0.000313400 -0.000385886 24 1 -0.000144773 -0.000457059 -0.000263174 25 6 -0.000935841 -0.002883748 0.000806003 26 1 -0.000106003 -0.000273761 0.000106754 27 1 -0.000119234 -0.000360059 0.000134933 28 6 -0.001482666 -0.000382908 0.001237722 29 1 -0.000358652 0.000008723 0.000161426 30 1 -0.000060873 -0.000156243 0.000075853 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122442 RMS 0.001366458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003145520 at pt 71 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 = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 6.06304 # 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 -0.735051 -1.077337 -0.751137 2 6 0 0.849334 -0.858631 -0.888024 3 6 0 0.521494 0.610741 -0.634526 4 6 0 -0.802036 0.454707 -0.812277 5 1 0 -1.158043 -1.640260 -1.592298 6 1 0 1.090596 -1.037046 -1.961504 7 6 0 1.376714 1.636046 -0.018841 8 1 0 1.497691 2.521353 -0.673064 9 1 0 0.868099 2.008092 0.899493 10 6 0 2.745507 1.041826 0.350393 11 1 0 3.238525 1.688076 1.100535 12 1 0 3.399537 1.046026 -0.542327 13 6 0 2.634481 -0.389851 0.901900 14 1 0 3.642644 -0.743183 1.191445 15 1 0 2.033351 -0.370246 1.831824 16 6 0 2.009905 -1.411631 -0.072134 17 1 0 2.798511 -1.743035 -0.779655 18 1 0 1.705544 -2.315421 0.485549 19 6 0 -1.389461 -1.469409 0.580895 20 1 0 -1.642376 -2.544775 0.577630 21 1 0 -0.665318 -1.321101 1.404361 22 6 0 -2.677125 -0.654920 0.878887 23 1 0 -3.482130 -1.004154 0.203984 24 1 0 -3.008676 -0.894400 1.907255 25 6 0 -2.552966 0.875790 0.744149 26 1 0 -1.872808 1.266745 1.524935 27 1 0 -3.535336 1.348826 0.918176 28 6 0 -2.010948 1.269799 -0.645530 29 1 0 -1.794549 2.352906 -0.699028 30 1 0 -2.756250 1.058558 -1.436509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605256 0.000000 3 C 2.107632 1.526694 0.000000 4 C 1.534726 2.111306 1.344497 0.000000 5 H 1.096976 2.266386 2.967352 2.263639 0.000000 6 H 2.190799 1.114629 2.190879 2.669851 2.357235 7 C 3.515431 2.693886 1.470278 2.602317 4.431133 8 H 4.235777 3.448314 2.145899 3.095020 5.021647 9 H 3.848967 3.378412 2.103791 2.851756 4.860530 10 C 4.221198 2.956500 2.470250 3.779097 5.119115 11 H 5.183194 4.018497 3.399021 4.637475 6.136691 12 H 4.652644 3.201681 2.912234 4.251558 5.393524 13 C 3.815615 2.571058 2.797589 3.932090 4.708268 14 H 4.800989 3.484265 3.861199 5.020460 5.621438 15 H 3.851716 3.006325 3.054657 3.963740 4.850004 16 C 2.847381 1.522633 2.573254 3.455146 3.521230 17 H 3.595835 2.143177 3.278129 4.218420 4.040454 18 H 3.003123 2.177622 3.349473 3.955492 3.601863 19 C 1.535019 2.746448 3.075065 2.447084 2.192148 20 H 2.177667 3.346617 4.013594 3.410998 2.400273 21 H 2.170359 2.786230 3.049196 2.843531 3.053622 22 C 2.570421 3.949606 3.758122 2.758127 3.063537 23 H 2.909305 4.469367 4.397726 3.216204 3.005436 24 H 3.502839 4.764358 4.603064 3.753026 4.028402 25 C 3.058660 4.153053 3.379837 2.380237 3.706118 26 H 3.459728 4.213033 3.290333 2.696019 4.321887 27 H 4.063800 5.230731 4.406077 3.356314 4.570409 28 C 2.673596 3.573546 2.616819 1.467531 3.176832 29 H 3.590518 4.164109 2.898854 2.145010 4.141068 30 H 3.019441 4.120277 3.404016 2.138517 3.140407 6 7 8 9 10 6 H 0.000000 7 C 3.316809 0.000000 8 H 3.806312 1.107435 0.000000 9 H 4.184217 1.113753 1.769960 0.000000 10 C 3.522117 1.537214 2.189409 2.181706 0.000000 11 H 4.627739 2.173027 2.621166 2.400363 1.106082 12 H 3.418254 2.171168 2.410540 3.067995 1.106672 13 C 3.316855 2.556169 3.499702 2.978295 1.538241 14 H 4.066987 3.501422 4.328327 3.918271 2.167597 15 H 3.965192 2.807373 3.862997 2.807765 2.166969 16 C 2.134282 3.113214 4.011464 3.733936 2.595976 17 H 2.193664 3.744132 4.459653 4.540592 3.005872 18 H 2.828511 3.997078 4.977949 4.423283 3.517229 19 C 3.577907 4.201816 5.082740 4.158257 4.843284 20 H 4.023629 5.191334 6.090149 5.209096 5.671761 21 H 3.806963 3.865245 4.874295 3.699971 4.281121 22 C 4.733874 4.742157 5.470498 4.434036 5.706417 23 H 5.059669 5.534318 6.164174 5.336840 6.556748 24 H 5.638411 5.417070 6.215526 4.946658 6.267648 25 C 4.924941 4.074620 4.596106 3.606928 5.315678 26 H 5.122936 3.616493 4.214915 2.907464 4.770637 27 H 5.948461 5.008865 5.407238 4.452552 6.313922 28 C 4.083246 3.464553 3.725277 3.349789 4.864946 29 H 4.627060 3.321665 3.296649 3.124718 4.840695 30 H 4.411961 4.407343 4.562744 4.415249 5.784690 11 12 13 14 15 11 H 0.000000 12 H 1.771200 0.000000 13 C 2.173040 2.175510 0.000000 14 H 2.466292 2.503264 1.106829 0.000000 15 H 2.494778 3.083648 1.107475 1.771720 0.000000 16 C 3.534521 2.862208 1.543656 2.170090 2.170274 17 H 3.937162 2.862938 2.164634 2.365903 3.047925 18 H 4.330846 3.901982 2.178094 2.592793 2.388226 19 C 5.626543 5.524812 4.178589 5.120767 3.806393 20 H 6.481794 6.290393 4.800038 5.617290 4.451129 21 H 4.938364 5.090769 3.465309 4.351765 2.893037 22 C 6.366606 6.468299 5.318266 6.328109 4.814324 23 H 7.295143 7.219250 6.186873 7.197610 5.785520 24 H 6.807899 7.129579 5.754175 6.691436 5.069760 25 C 5.859026 6.092314 5.341942 6.419247 4.875443 26 H 5.146198 5.667443 4.842328 5.879731 4.246410 27 H 6.784801 7.093463 6.410141 7.481615 5.899172 28 C 5.548032 5.416094 5.170009 6.276119 5.018305 29 H 5.386303 5.358267 5.449954 6.536262 5.336065 30 H 6.539894 6.220405 6.051944 7.148304 5.971914 16 17 18 19 20 16 C 0.000000 17 H 1.110097 0.000000 18 H 1.104755 1.767186 0.000000 19 C 3.462004 4.411925 3.209966 0.000000 20 H 3.878836 4.712376 3.357030 1.104712 0.000000 21 H 3.056967 4.116560 2.730178 1.106560 1.770737 22 C 4.842035 5.823860 4.703165 1.552504 2.175549 23 H 5.514048 6.399996 5.358233 2.176646 2.428542 24 H 5.419563 6.454695 5.124882 2.170650 2.521591 25 C 5.168984 6.149677 5.327815 2.623043 3.543610 26 H 4.979938 6.015906 5.168833 2.934514 3.934231 27 H 6.273000 7.249817 6.409422 3.558228 4.342741 28 C 4.866837 5.676799 5.286346 3.064902 4.022803 29 H 5.388748 6.154627 5.953751 4.051221 5.063624 30 H 5.538915 6.255857 5.914866 3.511217 4.275684 21 22 23 24 25 21 H 0.000000 22 C 2.183412 0.000000 23 H 3.078278 1.107019 0.000000 24 H 2.434400 1.106715 1.771253 0.000000 25 C 2.970762 1.541637 2.165483 2.166578 0.000000 26 H 2.858236 2.181078 3.080879 2.471216 1.106836 27 H 3.949923 2.180153 2.459557 2.507530 1.104128 28 C 3.567287 2.544048 2.838471 3.492267 1.542801 29 H 4.381522 3.509383 3.864352 4.337258 2.199960 30 H 4.255034 2.881549 2.733660 3.880530 2.197725 26 27 28 29 30 26 H 0.000000 27 H 1.771692 0.000000 28 C 2.174859 2.185218 0.000000 29 H 2.476264 2.579508 1.105808 0.000000 30 H 3.097412 2.497152 1.107134 1.773156 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6862918 0.7158625 0.6138142 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5709986009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000037 -0.000325 0.000015 Rot= 1.000000 0.000109 0.000029 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) = 0.231609390582E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.12D-03 Max=6.76D-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=1.54D-04 Max=2.80D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.22D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.39D-06 Max=1.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.96D-08 Max=2.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.22D-09 Max=3.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908358 0.002100500 -0.000259414 2 6 -0.000024526 0.002256039 -0.000617296 3 6 0.000469640 0.002735693 -0.000568511 4 6 0.000320392 0.002264702 0.001013915 5 1 -0.000013678 0.000232987 -0.000012159 6 1 0.000172848 0.000231755 -0.000000519 7 6 0.003312412 0.002051898 -0.003380921 8 1 0.000555276 -0.000046724 -0.000499032 9 1 0.000405799 0.000550269 -0.000395990 10 6 0.001294914 -0.002192762 -0.002000351 11 1 0.000303348 -0.000190071 -0.000302731 12 1 0.000087040 -0.000550471 -0.000168694 13 6 -0.003110014 -0.000623337 0.001359122 14 1 -0.000372512 -0.000210431 0.000277450 15 1 -0.000332771 0.000281168 0.000047181 16 6 -0.004870440 -0.001309477 0.003335472 17 1 -0.000437872 -0.000691798 0.000605977 18 1 -0.000947026 0.000239929 0.000473664 19 6 0.003385135 0.000415196 0.000409930 20 1 0.000622572 -0.000027176 0.000137404 21 1 0.000236691 0.000339341 0.000008718 22 6 0.000876875 -0.003219878 -0.001488963 23 1 0.000294393 -0.000308682 -0.000351848 24 1 -0.000124530 -0.000445086 -0.000244054 25 6 -0.000998978 -0.002842406 0.000806746 26 1 -0.000119552 -0.000268094 0.000112884 27 1 -0.000126128 -0.000356012 0.000123438 28 6 -0.001379916 -0.000301522 0.001318277 29 1 -0.000335417 0.000012616 0.000183141 30 1 -0.000052333 -0.000128166 0.000077163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870440 RMS 0.001313945 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 = 0.000000017 at pt 25 Maximum DWI gradient std dev = 0.003178176 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.24140 # 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 -0.733468 -1.073460 -0.751710 2 6 0 0.849247 -0.854576 -0.889138 3 6 0 0.522369 0.615635 -0.635606 4 6 0 -0.801435 0.458870 -0.810435 5 1 0 -1.158427 -1.635099 -1.592723 6 1 0 1.094372 -1.032216 -1.961571 7 6 0 1.382835 1.639672 -0.025120 8 1 0 1.509859 2.520449 -0.684288 9 1 0 0.876841 2.020140 0.891034 10 6 0 2.747934 1.037815 0.346713 11 1 0 3.245237 1.684122 1.093933 12 1 0 3.401676 1.033956 -0.546240 13 6 0 2.628815 -0.390894 0.904479 14 1 0 3.634650 -0.747750 1.197693 15 1 0 2.025939 -0.363976 1.833114 16 6 0 2.001036 -1.413854 -0.065965 17 1 0 2.789716 -1.758050 -0.767004 18 1 0 1.684905 -2.310869 0.496319 19 6 0 -1.383336 -1.468609 0.581526 20 1 0 -1.628895 -2.545602 0.580519 21 1 0 -0.660055 -1.313636 1.404541 22 6 0 -2.675559 -0.660840 0.876204 23 1 0 -3.476020 -1.011018 0.196381 24 1 0 -3.011315 -0.904168 1.902219 25 6 0 -2.554878 0.870541 0.745654 26 1 0 -1.875597 1.260880 1.527521 27 1 0 -3.538249 1.340995 0.920796 28 6 0 -2.013424 1.269305 -0.643004 29 1 0 -1.801710 2.353345 -0.694747 30 1 0 -2.757349 1.055999 -1.434811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.603678 0.000000 3 C 2.107997 1.527301 0.000000 4 C 1.534961 2.110945 1.344469 0.000000 5 H 1.096965 2.266055 2.967651 2.263653 0.000000 6 H 2.192365 1.114340 2.191069 2.672553 2.361064 7 C 3.516782 2.693049 1.470288 2.604237 4.431650 8 H 4.237127 3.445165 2.146118 3.099693 5.021313 9 H 3.855135 3.381385 2.104499 2.854675 4.865402 10 C 4.217129 2.951861 2.469074 3.777855 5.115226 11 H 5.180806 4.014763 3.398084 4.637177 6.134134 12 H 4.645733 3.193591 2.910908 4.250490 5.386420 13 C 3.809699 2.568837 2.796798 3.928059 4.703963 14 H 4.794446 3.482061 3.860842 5.016709 5.616708 15 H 3.846948 3.005985 3.052039 3.957205 4.846886 16 C 2.839653 1.522177 2.574835 3.451837 3.515985 17 H 3.589112 2.143969 3.285196 4.220544 4.035439 18 H 2.989530 2.176834 3.346218 3.944738 3.592395 19 C 1.534923 2.743049 3.075256 2.447722 2.192182 20 H 2.178032 3.340756 4.012520 3.412667 2.402776 21 H 2.170827 2.783827 3.046705 2.840402 3.055373 22 C 2.567504 3.946926 3.760546 2.758776 3.057200 23 H 2.902476 4.462148 4.396057 3.213667 2.993594 24 H 3.501512 4.764250 4.608393 3.754988 4.022695 25 C 3.055940 4.151703 3.382648 2.380220 3.700853 26 H 3.456659 4.211908 3.293281 2.695010 4.317053 27 H 4.061240 5.229390 4.408759 3.356405 4.564917 28 C 2.671826 3.573001 2.618699 1.467567 3.173098 29 H 3.589900 4.166068 2.902495 2.145453 4.138582 30 H 3.016176 4.117717 3.404291 2.138225 3.134245 6 7 8 9 10 6 H 0.000000 7 C 3.312406 0.000000 8 H 3.798093 1.107432 0.000000 9 H 4.183486 1.113609 1.769932 0.000000 10 C 3.513896 1.537526 2.189519 2.182255 0.000000 11 H 4.619612 2.173199 2.621649 2.400702 1.106056 12 H 3.405272 2.171215 2.409915 3.068078 1.106688 13 C 3.313615 2.557307 3.500308 2.980382 1.538344 14 H 4.063851 3.502246 4.328708 3.919281 2.167643 15 H 3.964088 2.807351 3.863102 2.809261 2.166953 16 C 2.135651 3.115744 4.012769 3.737911 2.595928 17 H 2.197274 3.751562 4.466590 4.547846 3.009813 18 H 2.832826 3.996238 4.976556 4.423393 3.516546 19 C 3.577264 4.204894 5.087774 4.168401 4.837839 20 H 4.021037 5.191709 6.092322 5.217388 5.661464 21 H 3.806300 3.865146 4.875647 3.706723 4.273489 22 C 4.733209 4.751348 5.483927 4.450553 5.707895 23 H 5.054274 5.539287 6.172992 5.349567 6.554229 24 H 5.639321 5.430867 6.233701 4.969087 6.273743 25 C 4.926112 4.085492 4.614002 3.622073 5.320428 26 H 5.123745 3.629264 4.235554 2.925321 4.777144 27 H 5.949904 5.020064 5.426860 4.467119 6.319619 28 C 4.085831 3.471819 3.739062 3.357180 4.868639 29 H 4.631864 3.331525 3.315799 3.130553 4.849177 30 H 4.412921 4.412372 4.573506 4.421138 5.786388 11 12 13 14 15 11 H 0.000000 12 H 1.771258 0.000000 13 C 2.172915 2.175338 0.000000 14 H 2.465038 2.504008 1.106809 0.000000 15 H 2.495552 3.083535 1.107496 1.771721 0.000000 16 C 3.534240 2.860809 1.543475 2.170074 2.170108 17 H 3.939433 2.866798 2.165377 2.365302 3.047526 18 H 4.330327 3.901549 2.178041 2.595529 2.386151 19 C 5.623696 5.516432 4.166908 5.106808 3.796030 20 H 6.473896 6.276103 4.782867 5.596257 4.436925 21 H 4.932984 5.080786 3.452271 4.336762 2.880988 22 C 6.371976 6.467493 5.311314 6.318991 4.807066 23 H 7.296895 7.213605 6.176971 7.185650 5.776600 24 H 6.818872 7.132862 5.750652 6.685034 5.066607 25 C 5.867243 6.097231 5.337333 6.413538 4.867287 26 H 5.156556 5.674644 4.838002 5.874198 4.237396 27 H 6.794365 7.099931 6.405653 7.475962 5.890623 28 C 5.553605 5.421075 5.167334 6.273549 5.011508 29 H 5.396193 5.370108 5.451415 6.538511 5.331492 30 H 6.543708 6.222831 6.047854 7.144315 5.964520 16 17 18 19 20 16 C 0.000000 17 H 1.109929 0.000000 18 H 1.104871 1.766975 0.000000 19 C 3.446190 4.395074 3.182887 0.000000 20 H 3.856838 4.686169 3.323171 1.104634 0.000000 21 H 3.042012 4.100491 2.705213 1.106574 1.770708 22 C 4.829623 5.811474 4.677666 1.552149 2.176066 23 H 5.498113 6.383229 5.330547 2.176477 2.431950 24 H 5.408993 6.442502 5.099986 2.170976 2.520374 25 C 5.160770 6.145105 5.306534 2.621272 3.543268 26 H 4.972091 6.011982 5.147616 2.930416 3.930265 27 H 6.264709 7.245405 6.387303 3.557053 4.343622 28 C 4.862942 5.678944 5.271939 3.064744 4.024722 29 H 5.389623 6.163602 5.943906 4.051079 5.065161 30 H 5.533185 6.255779 5.899041 3.511007 4.278608 21 22 23 24 25 21 H 0.000000 22 C 2.183470 0.000000 23 H 3.079105 1.107033 0.000000 24 H 2.437986 1.106638 1.771229 0.000000 25 C 2.965656 1.541666 2.165749 2.166926 0.000000 26 H 2.849702 2.181092 3.081365 2.473396 1.106844 27 H 3.945260 2.180267 2.461832 2.506313 1.104093 28 C 3.563093 2.543988 2.836129 3.492554 1.542905 29 H 4.376886 3.509531 3.862171 4.338060 2.200165 30 H 4.251556 2.880107 2.729439 3.878469 2.197684 26 27 28 29 30 26 H 0.000000 27 H 1.771707 0.000000 28 C 2.174912 2.185338 0.000000 29 H 2.477380 2.578837 1.105732 0.000000 30 H 3.097559 2.497982 1.107196 1.773146 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6866252 0.7166211 0.6142187 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6466049947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000033 -0.000317 0.000019 Rot= 1.000000 0.000109 0.000028 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) = 0.224082510473E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.04D-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=1.54D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.20D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.38D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.14D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.96D-08 Max=2.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-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 0.000784878 0.002053113 -0.000348111 2 6 -0.000029186 0.002074030 -0.000569677 3 6 0.000478630 0.002537204 -0.000582992 4 6 0.000315989 0.002206628 0.000965520 5 1 -0.000020082 0.000232502 -0.000023011 6 1 0.000168207 0.000203538 0.000005261 7 6 0.003251909 0.001859406 -0.003352205 8 1 0.000535618 -0.000062360 -0.000492553 9 1 0.000399707 0.000522788 -0.000393801 10 6 0.001308355 -0.002112836 -0.001952023 11 1 0.000296023 -0.000177389 -0.000300355 12 1 0.000086196 -0.000537719 -0.000161781 13 6 -0.002972696 -0.000498356 0.001407962 14 1 -0.000361187 -0.000193654 0.000283019 15 1 -0.000321209 0.000284984 0.000047502 16 6 -0.004631046 -0.001139326 0.003263648 17 1 -0.000420773 -0.000636644 0.000585878 18 1 -0.000889211 0.000239079 0.000450453 19 6 0.003183093 0.000427826 0.000281351 20 1 0.000597386 -0.000021150 0.000122323 21 1 0.000222108 0.000329866 -0.000004222 22 6 0.000800590 -0.003141163 -0.001389412 23 1 0.000271658 -0.000302352 -0.000321855 24 1 -0.000106947 -0.000432600 -0.000226966 25 6 -0.001052996 -0.002791115 0.000803974 26 1 -0.000132488 -0.000261475 0.000118586 27 1 -0.000132389 -0.000351330 0.000111542 28 6 -0.001274638 -0.000225931 0.001391115 29 1 -0.000311676 0.000015983 0.000202590 30 1 -0.000043825 -0.000101544 0.000078239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631046 RMS 0.001264228 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 = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.003207068 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.41977 # 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 -0.732040 -1.069528 -0.752451 2 6 0 0.849151 -0.850695 -0.890204 3 6 0 0.523296 0.620360 -0.636759 4 6 0 -0.800817 0.463081 -0.808602 5 1 0 -1.158951 -1.629760 -1.593390 6 1 0 1.098188 -1.027812 -1.961511 7 6 0 1.389081 1.643091 -0.031592 8 1 0 1.522072 2.519182 -0.695807 9 1 0 0.885781 2.032062 0.882303 10 6 0 2.750474 1.033799 0.342978 11 1 0 3.252044 1.680292 1.087136 12 1 0 3.403886 1.021704 -0.550161 13 6 0 2.623176 -0.391748 0.907238 14 1 0 3.626597 -0.752126 1.204304 15 1 0 2.018476 -0.357379 1.834460 16 6 0 1.992269 -1.415855 -0.059698 17 1 0 2.780930 -1.772440 -0.754282 18 1 0 1.664738 -2.306126 0.506975 19 6 0 -1.377357 -1.467771 0.581948 20 1 0 -1.615486 -2.546348 0.583163 21 1 0 -0.654926 -1.306144 1.404465 22 6 0 -2.674074 -0.666840 0.873595 23 1 0 -3.470156 -1.017991 0.189134 24 1 0 -3.013681 -0.914033 1.897341 25 6 0 -2.556963 0.865188 0.747210 26 1 0 -1.878783 1.254943 1.530338 27 1 0 -3.541416 1.332966 0.923247 28 6 0 -2.015793 1.268933 -0.640243 29 1 0 -1.808607 2.353875 -0.689870 30 1 0 -2.758291 1.053935 -1.433021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602195 0.000000 3 C 2.108310 1.527880 0.000000 4 C 1.535179 2.110702 1.344448 0.000000 5 H 1.096946 2.265808 2.967850 2.263656 0.000000 6 H 2.193923 1.114041 2.191333 2.675478 2.364853 7 C 3.518109 2.692157 1.470303 2.606112 4.432069 8 H 4.238286 3.441901 2.146291 3.104205 5.020683 9 H 3.861298 3.384289 2.105195 2.857529 4.870208 10 C 4.213295 2.947386 2.468024 3.776709 5.111524 11 H 5.178660 4.011193 3.397255 4.636929 6.131765 12 H 4.638971 3.185620 2.909704 4.249515 5.379412 13 C 3.804133 2.566826 2.796030 3.924101 4.700032 14 H 4.788252 3.480070 3.860532 5.013035 5.612380 15 H 3.842474 3.005741 3.049337 3.950614 4.844084 16 C 2.832262 1.521796 2.576247 3.448563 3.511147 17 H 3.582603 2.144728 3.291840 4.222489 4.030772 18 H 2.976554 2.176136 3.342953 3.934236 3.583605 19 C 1.534813 2.739590 3.075388 2.448309 2.192267 20 H 2.178380 3.334739 4.011313 3.414288 2.405398 21 H 2.171226 2.781221 3.044046 2.837095 3.057107 22 C 2.564699 3.944351 3.763140 2.759638 3.051037 23 H 2.895948 4.455263 4.394764 3.211607 2.982167 24 H 3.500209 4.764021 4.613700 3.757039 4.017149 25 C 3.053269 4.150541 3.385750 2.380397 3.695620 26 H 3.453883 4.211218 3.296814 2.694382 4.312464 27 H 4.058637 5.228199 4.411724 3.356618 4.559314 28 C 2.670020 3.572563 2.620616 1.467619 3.169398 29 H 3.589234 4.168103 2.906143 2.145889 4.136152 30 H 3.012966 4.115326 3.404531 2.137922 3.128230 6 7 8 9 10 6 H 0.000000 7 C 3.308010 0.000000 8 H 3.789835 1.107431 0.000000 9 H 4.182729 1.113469 1.769911 0.000000 10 C 3.505847 1.537834 2.189614 2.182770 0.000000 11 H 4.611635 2.173377 2.622103 2.401021 1.106027 12 H 3.392443 2.171285 2.409331 3.068164 1.106703 13 C 3.310572 2.558312 3.500813 2.982284 1.538433 14 H 4.060941 3.502996 4.329076 3.920135 2.167717 15 H 3.963055 2.807163 3.863064 2.810521 2.166959 16 C 2.137019 3.117976 4.013755 3.741632 2.595732 17 H 2.200794 3.758374 4.472824 4.554584 3.013284 18 H 2.836986 3.995292 4.975001 4.423519 3.515795 19 C 3.576460 4.207977 5.092655 4.178616 4.832592 20 H 4.018127 5.191989 6.094229 5.225673 5.651261 21 H 3.805348 3.864998 4.876841 3.713495 4.266010 22 C 4.732662 4.760711 5.497399 4.467294 5.709593 23 H 5.049271 5.544570 6.181994 5.362601 6.552080 24 H 5.640137 5.444628 6.251754 4.991551 6.279775 25 C 4.927549 4.096697 4.632118 3.637627 5.325479 26 H 5.125069 3.642693 4.256740 2.943922 4.784219 27 H 5.951556 5.031669 5.446775 4.482241 6.325670 28 C 4.088723 3.479025 3.752692 3.364468 4.872301 29 H 4.637061 3.341220 3.334784 3.136083 4.857428 30 H 4.414227 4.417217 4.583878 4.426818 5.788011 11 12 13 14 15 11 H 0.000000 12 H 1.771309 0.000000 13 C 2.172830 2.175170 0.000000 14 H 2.463874 2.504839 1.106785 0.000000 15 H 2.496455 3.083447 1.107512 1.771714 0.000000 16 C 3.533892 2.859180 1.543310 2.170085 2.169998 17 H 3.941336 2.870014 2.166067 2.364795 3.047182 18 H 4.329857 3.900849 2.177994 2.598091 2.384316 19 C 5.621109 5.508125 4.155467 5.093037 3.785953 20 H 6.466168 6.261750 4.765877 5.575346 4.423009 21 H 4.927872 5.070838 3.439376 4.321856 2.869169 22 C 6.377579 6.466828 5.304495 6.309921 4.799902 23 H 7.298980 7.208284 6.167378 7.173922 5.767893 24 H 6.829807 7.136001 5.746933 6.678308 5.063243 25 C 5.875756 6.102409 5.332855 6.407890 4.859159 26 H 5.167469 5.682382 4.833992 5.868886 4.228558 27 H 6.804307 7.106690 6.401335 7.470409 5.882174 28 C 5.559061 5.426063 5.164551 6.270853 5.004435 29 H 5.405706 5.381848 5.452513 6.540381 5.326322 30 H 6.547339 6.225183 6.043757 7.140317 5.956991 16 17 18 19 20 16 C 0.000000 17 H 1.109769 0.000000 18 H 1.104978 1.766769 0.000000 19 C 3.430566 4.378319 3.156391 0.000000 20 H 3.834994 4.660060 3.289891 1.104553 0.000000 21 H 3.027119 4.084449 2.680727 1.106600 1.770683 22 C 4.817345 5.799087 4.652630 1.551781 2.176583 23 H 5.482545 6.366734 5.303532 2.176330 2.435352 24 H 5.398274 6.430045 5.075298 2.171276 2.519220 25 C 5.152646 6.140412 5.285613 2.619442 3.542862 26 H 4.964515 6.008116 5.126892 2.926438 3.926357 27 H 6.256505 7.240836 6.365557 3.555807 4.344415 28 C 4.858978 5.680801 5.257705 3.064457 4.026579 29 H 5.390235 6.172072 5.933985 4.050738 5.066567 30 H 5.527540 6.255561 5.883603 3.510851 4.281710 21 22 23 24 25 21 H 0.000000 22 C 2.183459 0.000000 23 H 3.079867 1.107041 0.000000 24 H 2.441393 1.106568 1.771200 0.000000 25 C 2.960475 1.541686 2.166040 2.167261 0.000000 26 H 2.841273 2.181066 3.081805 2.475306 1.106854 27 H 3.940595 2.180359 2.463939 2.505267 1.104062 28 C 3.558624 2.544062 2.834265 3.492914 1.543016 29 H 4.371837 3.509725 3.860424 4.338788 2.200324 30 H 4.247993 2.878999 2.725989 3.876781 2.197627 26 27 28 29 30 26 H 0.000000 27 H 1.771721 0.000000 28 C 2.174946 2.185435 0.000000 29 H 2.478286 2.578183 1.105662 0.000000 30 H 3.097650 2.498628 1.107260 1.773138 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6870132 0.7173285 0.6145943 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7193434710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000030 -0.000309 0.000021 Rot= 1.000000 0.000109 0.000027 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) = 0.216845838515E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.11D-03 Max=7.28D-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=1.53D-04 Max=2.77D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.17D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=1.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.13D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=2.95D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-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 0.000681939 0.001997564 -0.000411125 2 6 -0.000032023 0.001908662 -0.000522665 3 6 0.000487334 0.002358196 -0.000597305 4 6 0.000313779 0.002141222 0.000927926 5 1 -0.000024415 0.000230621 -0.000031635 6 1 0.000163037 0.000178141 0.000010426 7 6 0.003187011 0.001688595 -0.003319730 8 1 0.000516435 -0.000075630 -0.000485105 9 1 0.000392940 0.000496881 -0.000391144 10 6 0.001312942 -0.002033277 -0.001903497 11 1 0.000288208 -0.000166029 -0.000296901 12 1 0.000085003 -0.000524191 -0.000154656 13 6 -0.002846267 -0.000382284 0.001439717 14 1 -0.000350632 -0.000177454 0.000286893 15 1 -0.000310551 0.000287673 0.000046512 16 6 -0.004401415 -0.000984484 0.003183180 17 1 -0.000403728 -0.000585500 0.000565411 18 1 -0.000834663 0.000237056 0.000427944 19 6 0.002981542 0.000421461 0.000167268 20 1 0.000569649 -0.000016648 0.000106188 21 1 0.000206624 0.000315846 -0.000014262 22 6 0.000729356 -0.003056639 -0.001301975 23 1 0.000250599 -0.000294680 -0.000295409 24 1 -0.000091909 -0.000419671 -0.000211697 25 6 -0.001097374 -0.002731977 0.000797739 26 1 -0.000144412 -0.000254331 0.000123694 27 1 -0.000137759 -0.000345919 0.000099579 28 6 -0.001168095 -0.000155642 0.001455757 29 1 -0.000287776 0.000018887 0.000219818 30 1 -0.000035378 -0.000076447 0.000079053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401415 RMS 0.001216654 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 = 0.000000016 at pt 17 Maximum DWI gradient std dev = 0.003236870 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.59814 # 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 -0.730746 -1.065556 -0.753328 2 6 0 0.849049 -0.846977 -0.891220 3 6 0 0.524276 0.624929 -0.637985 4 6 0 -0.800177 0.467324 -0.806762 5 1 0 -1.159581 -1.624266 -1.594269 6 1 0 1.102028 -1.023809 -1.961332 7 6 0 1.395442 1.646323 -0.038254 8 1 0 1.534325 2.517576 -0.707610 9 1 0 0.894905 2.043868 0.873298 10 6 0 2.753117 1.029782 0.339192 11 1 0 3.258934 1.676573 1.080162 12 1 0 3.406162 1.009291 -0.554080 13 6 0 2.617556 -0.392411 0.910156 14 1 0 3.618475 -0.756301 1.211259 15 1 0 2.010952 -0.350464 1.835834 16 6 0 1.983605 -1.417641 -0.053350 17 1 0 2.772167 -1.786222 -0.741513 18 1 0 1.645039 -2.301210 0.517505 19 6 0 -1.371543 -1.466928 0.582170 20 1 0 -1.602226 -2.547035 0.585520 21 1 0 -0.649972 -1.298730 1.404173 22 6 0 -2.672671 -0.672905 0.871046 23 1 0 -3.464532 -1.025040 0.182202 24 1 0 -3.015807 -0.923977 1.892601 25 6 0 -2.559211 0.859746 0.748812 26 1 0 -1.882365 1.248944 1.533387 27 1 0 -3.544828 1.324754 0.925513 28 6 0 -2.018042 1.268682 -0.637250 29 1 0 -1.815209 2.354492 -0.684410 30 1 0 -2.759066 1.052372 -1.431142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600794 0.000000 3 C 2.108583 1.528435 0.000000 4 C 1.535381 2.110561 1.344434 0.000000 5 H 1.096923 2.265623 2.967951 2.263644 0.000000 6 H 2.195467 1.113735 2.191661 2.678599 2.368577 7 C 3.519417 2.691216 1.470324 2.607947 4.432390 8 H 4.239277 3.438537 2.146429 3.108579 5.019775 9 H 3.867450 3.387125 2.105880 2.860314 4.874937 10 C 4.209672 2.943062 2.467086 3.775642 5.107979 11 H 5.176727 4.007768 3.396519 4.636718 6.129551 12 H 4.632353 3.177770 2.908614 4.248631 5.372488 13 C 3.798871 2.564996 2.795271 3.920185 4.696421 14 H 4.782359 3.478270 3.860254 5.009406 5.608402 15 H 3.838231 3.005556 3.046535 3.943924 4.841535 16 C 2.825178 1.521480 2.577505 3.445311 3.506671 17 H 3.576296 2.145454 3.298087 4.224259 4.026421 18 H 2.964154 2.175523 3.339694 3.923970 3.575435 19 C 1.534690 2.736100 3.075512 2.448861 2.192389 20 H 2.178708 3.328619 4.010028 3.415858 2.408094 21 H 2.171567 2.778484 3.041337 2.833679 3.058812 22 C 2.561999 3.941877 3.765903 2.760688 3.045047 23 H 2.889714 4.448699 4.393825 3.209983 2.971148 24 H 3.498927 4.763685 4.619000 3.759161 4.011763 25 C 3.050655 4.149560 3.389136 2.380758 3.690435 26 H 3.451405 4.210965 3.300935 2.694134 4.308130 27 H 4.056002 5.227150 4.414962 3.356944 4.553616 28 C 2.668196 3.572216 2.622556 1.467686 3.165752 29 H 3.588529 4.170185 2.909766 2.146314 4.133788 30 H 3.009840 4.113093 3.404724 2.137610 3.122395 6 7 8 9 10 6 H 0.000000 7 C 3.303623 0.000000 8 H 3.781547 1.107433 0.000000 9 H 4.181945 1.113331 1.769895 0.000000 10 C 3.497962 1.538138 2.189699 2.183253 0.000000 11 H 4.603802 2.173562 2.622536 2.401319 1.105996 12 H 3.379776 2.171377 2.408789 3.068251 1.106717 13 C 3.307707 2.559195 3.501226 2.984014 1.538509 14 H 4.058251 3.503677 4.329435 3.920841 2.167818 15 H 3.962070 2.806816 3.862892 2.811558 2.166985 16 C 2.138381 3.119943 4.014454 3.745129 2.595404 17 H 2.204222 3.764612 4.478401 4.560846 3.016316 18 H 2.840994 3.994269 4.973315 4.423686 3.514988 19 C 3.575515 4.211112 5.097437 4.188942 4.827569 20 H 4.014929 5.192240 6.095934 5.234011 5.641215 21 H 3.804170 3.864926 4.878009 3.720408 4.258776 22 C 4.732214 4.770241 5.510911 4.484247 5.711497 23 H 5.044622 5.550147 6.191160 5.375919 6.550275 24 H 5.640862 5.458367 6.269696 5.014056 6.285757 25 C 4.929232 4.108219 4.650442 3.653569 5.330810 26 H 5.126896 3.656773 4.278465 2.963250 4.791850 27 H 5.953393 5.043662 5.466966 4.497898 6.332053 28 C 4.091887 3.486156 3.766165 3.371637 4.875907 29 H 4.642598 3.350717 3.353582 3.141284 4.865411 30 H 4.415844 4.421861 4.593857 4.432270 5.789539 11 12 13 14 15 11 H 0.000000 12 H 1.771353 0.000000 13 C 2.172778 2.175007 0.000000 14 H 2.462789 2.505756 1.106760 0.000000 15 H 2.497475 3.083380 1.107524 1.771702 0.000000 16 C 3.533480 2.857342 1.543158 2.170117 2.169939 17 H 3.942891 2.872625 2.166707 2.364380 3.046894 18 H 4.329434 3.899906 2.177952 2.600479 2.382707 19 C 5.618800 5.499926 4.144282 5.079470 3.776167 20 H 6.458669 6.247406 4.749142 5.554637 4.409451 21 H 4.923105 5.061022 3.426691 4.307097 2.857631 22 C 6.383395 6.466296 5.297803 6.300890 4.792819 23 H 7.301373 7.203267 6.158079 7.162413 5.759381 24 H 6.840709 7.139010 5.743043 6.671284 5.059688 25 C 5.884541 6.107829 5.328494 6.402286 4.851042 26 H 5.178922 5.690647 4.830295 5.863788 4.219893 27 H 6.814608 7.113717 6.397177 7.464941 5.873818 28 C 5.564383 5.431039 5.161634 6.268003 4.997056 29 H 5.414815 5.393446 5.453212 6.541828 5.320519 30 H 6.550771 6.227450 6.039631 7.136288 5.949298 16 17 18 19 20 16 C 0.000000 17 H 1.109616 0.000000 18 H 1.105078 1.766566 0.000000 19 C 3.415162 4.361699 3.130491 0.000000 20 H 3.813380 4.634130 3.257266 1.104471 0.000000 21 H 3.012349 4.068495 2.656732 1.106636 1.770662 22 C 4.805211 5.786716 4.628066 1.551405 2.177094 23 H 5.467341 6.350517 5.277192 2.176199 2.438712 24 H 5.387444 6.417372 5.050856 2.171550 2.518132 25 C 5.144622 6.135618 5.265061 2.617582 3.542406 26 H 4.957231 6.004337 5.106681 2.922621 3.922548 27 H 6.248398 7.236130 6.344195 3.554510 4.345118 28 C 4.854941 5.682377 5.243639 3.064067 4.028370 29 H 5.390567 6.180031 5.923975 4.050224 5.067844 30 H 5.521975 6.255217 5.868550 3.510771 4.284966 21 22 23 24 25 21 H 0.000000 22 C 2.183390 0.000000 23 H 3.080562 1.107045 0.000000 24 H 2.444622 1.106505 1.771166 0.000000 25 C 2.955285 1.541698 2.166350 2.167579 0.000000 26 H 2.833043 2.181005 3.082200 2.476956 1.106866 27 H 3.935985 2.180428 2.465865 2.504379 1.104037 28 C 3.553959 2.544260 2.832843 3.493342 1.543134 29 H 4.366461 3.509960 3.859083 4.339445 2.200439 30 H 4.244404 2.878214 2.723271 3.875453 2.197555 26 27 28 29 30 26 H 0.000000 27 H 1.771734 0.000000 28 C 2.174963 2.185509 0.000000 29 H 2.478985 2.577556 1.105599 0.000000 30 H 3.097688 2.499087 1.107326 1.773130 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6874481 0.7179883 0.6149405 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7891452371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000029 -0.000301 0.000023 Rot= 1.000000 0.000108 0.000027 0.000022 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) = 0.209888456100E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=8.11D-03 Max=7.44D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.79D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.76D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.15D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.36D-06 Max=9.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.13D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=2.94D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-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 0.000595398 0.001935883 -0.000452999 2 6 -0.000032873 0.001757740 -0.000477012 3 6 0.000495610 0.002195270 -0.000609488 4 6 0.000313545 0.002070128 0.000900237 5 1 -0.000027183 0.000227716 -0.000038420 6 1 0.000157446 0.000155304 0.000014985 7 6 0.003118074 0.001536844 -0.003283826 8 1 0.000497681 -0.000086986 -0.000477019 9 1 0.000385601 0.000472608 -0.000388165 10 6 0.001309511 -0.001953899 -0.001854673 11 1 0.000279954 -0.000155758 -0.000292536 12 1 0.000083459 -0.000509996 -0.000147393 13 6 -0.002728688 -0.000274279 0.001456817 14 1 -0.000340675 -0.000161727 0.000289302 15 1 -0.000300647 0.000289320 0.000044406 16 6 -0.004179658 -0.000843775 0.003095298 17 1 -0.000386683 -0.000538056 0.000544722 18 1 -0.000783050 0.000234047 0.000406125 19 6 0.002781115 0.000399855 0.000066359 20 1 0.000540058 -0.000013514 0.000089535 21 1 0.000190584 0.000298441 -0.000021851 22 6 0.000661343 -0.002967602 -0.001225229 23 1 0.000230966 -0.000285890 -0.000272087 24 1 -0.000079256 -0.000406392 -0.000198073 25 6 -0.001132027 -0.002666646 0.000788362 26 1 -0.000155055 -0.000246992 0.000128114 27 1 -0.000142073 -0.000339719 0.000087825 28 6 -0.001061431 -0.000090375 0.001512153 29 1 -0.000264006 0.000021371 0.000234907 30 1 -0.000027043 -0.000052922 0.000079620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179658 RMS 0.001170770 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 = 0.000000015 at pt 17 Maximum DWI gradient std dev = 0.003270594 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.77651 # 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 -0.729566 -1.061558 -0.754308 2 6 0 0.848944 -0.843413 -0.892183 3 6 0 0.525313 0.629355 -0.639282 4 6 0 -0.799510 0.471584 -0.804896 5 1 0 -1.160291 -1.618633 -1.595335 6 1 0 1.105881 -1.020185 -1.961036 7 6 0 1.401913 1.649385 -0.045106 8 1 0 1.546614 2.515648 -0.719691 9 1 0 0.904205 2.055574 0.864017 10 6 0 2.755852 1.025770 0.335355 11 1 0 3.265893 1.672955 1.073029 12 1 0 3.408496 0.996738 -0.557988 13 6 0 2.611948 -0.392884 0.913213 14 1 0 3.610277 -0.760263 1.218543 15 1 0 2.003353 -0.343240 1.837212 16 6 0 1.975051 -1.419222 -0.046938 17 1 0 2.763443 -1.799413 -0.728715 18 1 0 1.625805 -2.296139 0.527904 19 6 0 -1.365913 -1.466110 0.582202 20 1 0 -1.589183 -2.547682 0.587555 21 1 0 -0.645228 -1.291484 1.403700 22 6 0 -2.671354 -0.679026 0.868546 23 1 0 -3.459144 -1.032139 0.175548 24 1 0 -3.017729 -0.933988 1.887979 25 6 0 -2.561613 0.854226 0.750458 26 1 0 -1.886336 1.242889 1.536665 27 1 0 -3.548475 1.316377 0.927583 28 6 0 -2.020159 1.268553 -0.634027 29 1 0 -1.821488 2.355192 -0.678378 30 1 0 -2.759663 1.051313 -1.429175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599465 0.000000 3 C 2.108824 1.528967 0.000000 4 C 1.535570 2.110506 1.344424 0.000000 5 H 1.096897 2.265482 2.967953 2.263617 0.000000 6 H 2.196991 1.113424 2.192048 2.681893 2.372217 7 C 3.520708 2.690234 1.470352 2.609743 4.432611 8 H 4.240118 3.435083 2.146538 3.112838 5.018602 9 H 3.873589 3.389899 2.106554 2.863030 4.879585 10 C 4.206239 2.938877 2.466246 3.774638 5.104567 11 H 5.174980 4.004474 3.395864 4.636529 6.127464 12 H 4.625871 3.170040 2.907632 4.247831 5.365637 13 C 3.793872 2.563321 2.794505 3.916280 4.693086 14 H 4.776731 3.476642 3.859994 5.005794 5.604732 15 H 3.834163 3.005400 3.043611 3.937094 4.839178 16 C 2.818377 1.521221 2.578620 3.442069 3.502523 17 H 3.570182 2.146152 3.303958 4.225857 4.022362 18 H 2.952292 2.174988 3.336453 3.913924 3.567840 19 C 1.534555 2.732609 3.075667 2.449389 2.192535 20 H 2.179014 3.322442 4.008714 3.417378 2.410827 21 H 2.171861 2.775679 3.038678 2.830213 3.060479 22 C 2.559399 3.939502 3.768830 2.761903 3.039223 23 H 2.883764 4.442442 4.393223 3.208754 2.960529 24 H 3.497662 4.763261 4.624309 3.761343 4.006531 25 C 3.048105 4.148752 3.392795 2.381291 3.685306 26 H 3.449225 4.211142 3.305635 2.694255 4.304053 27 H 4.053342 5.226235 4.418463 3.357375 4.547837 28 C 2.666367 3.571945 2.624505 1.467766 3.162171 29 H 3.587791 4.172289 2.913335 2.146724 4.131498 30 H 3.006820 4.111009 3.404857 2.137290 3.116764 6 7 8 9 10 6 H 0.000000 7 C 3.299246 0.000000 8 H 3.773235 1.107437 0.000000 9 H 4.181135 1.113197 1.769884 0.000000 10 C 3.490237 1.538439 2.189775 2.183706 0.000000 11 H 4.596108 2.173753 2.622956 2.401594 1.105962 12 H 3.367278 2.171491 2.408286 3.068339 1.106729 13 C 3.305004 2.559965 3.501553 2.985591 1.538574 14 H 4.055771 3.504295 4.329787 3.921410 2.167943 15 H 3.961111 2.806315 3.862590 2.812391 2.167029 16 C 2.139733 3.121672 4.014892 3.748434 2.594954 17 H 2.207561 3.770318 4.483360 4.566672 3.018935 18 H 2.844855 3.993197 4.971525 4.423922 3.514138 19 C 3.574447 4.214342 5.102169 4.199417 4.822794 20 H 4.011475 5.192522 6.097494 5.242460 5.631385 21 H 3.802820 3.865040 4.879264 3.727572 4.251866 22 C 4.731852 4.779933 5.524463 4.501408 5.713596 23 H 5.040297 5.556000 6.200473 5.389506 6.548794 24 H 5.641498 5.472098 6.287539 5.036620 6.291703 25 C 4.931139 4.120041 4.668961 3.669881 5.336401 26 H 5.129209 3.671487 4.300721 2.983292 4.800020 27 H 5.955390 5.056022 5.487412 4.514068 6.338748 28 C 4.095290 3.493198 3.779478 3.378674 4.879439 29 H 4.648427 3.359987 3.372175 3.146134 4.873095 30 H 4.417739 4.426291 4.603441 4.437477 5.790952 11 12 13 14 15 11 H 0.000000 12 H 1.771390 0.000000 13 C 2.172758 2.174850 0.000000 14 H 2.461773 2.506757 1.106731 0.000000 15 H 2.498604 3.083334 1.107532 1.771684 0.000000 16 C 3.533009 2.855311 1.543015 2.170168 2.169922 17 H 3.944119 2.874666 2.167303 2.364058 3.046664 18 H 4.329059 3.898742 2.177916 2.602696 2.381312 19 C 5.616784 5.491870 4.133371 5.066124 3.766674 20 H 6.451451 6.233136 4.732727 5.534202 4.396308 21 H 4.918750 5.051421 3.414271 4.292528 2.846415 22 C 6.389407 6.465892 5.291233 6.291898 4.785807 23 H 7.304049 7.198535 6.149061 7.151117 5.751051 24 H 6.851583 7.141906 5.739008 6.663991 5.055969 25 C 5.893573 6.113473 5.324238 6.396711 4.842920 26 H 5.190894 5.699422 4.826905 5.858889 4.211391 27 H 6.825241 7.120993 6.393167 7.459546 5.865539 28 C 5.569553 5.435987 5.158559 6.264975 4.989343 29 H 5.423497 5.404871 5.453480 6.542816 5.314051 30 H 6.553991 6.229618 6.035453 7.132206 5.941412 16 17 18 19 20 16 C 0.000000 17 H 1.109471 0.000000 18 H 1.105170 1.766366 0.000000 19 C 3.400009 4.345248 3.105201 0.000000 20 H 3.792067 4.608452 3.225365 1.104390 0.000000 21 H 2.997755 4.052681 2.633238 1.106680 1.770644 22 C 4.793233 5.774385 4.603983 1.551022 2.177596 23 H 5.452506 6.334588 5.251530 2.176078 2.442003 24 H 5.376543 6.404529 5.026695 2.171797 2.517113 25 C 5.136704 6.130741 5.244883 2.615715 3.541911 26 H 4.950248 6.000667 5.086989 2.918992 3.918870 27 H 6.240396 7.231306 6.323226 3.553181 4.345733 28 C 4.850826 5.683681 5.229738 3.063597 4.030093 29 H 5.390606 6.187478 5.913867 4.049563 5.068997 30 H 5.516489 6.254758 5.853881 3.510783 4.288355 21 22 23 24 25 21 H 0.000000 22 C 2.183273 0.000000 23 H 3.081193 1.107045 0.000000 24 H 2.447670 1.106447 1.771130 0.000000 25 C 2.950141 1.541703 2.166669 2.167880 0.000000 26 H 2.825080 2.180916 3.082551 2.478359 1.106879 27 H 3.931472 2.180473 2.467602 2.503636 1.104017 28 C 3.549163 2.544571 2.831832 3.493830 1.543256 29 H 4.360835 3.510231 3.858124 4.340033 2.200513 30 H 4.240839 2.877741 2.721246 3.874471 2.197468 26 27 28 29 30 26 H 0.000000 27 H 1.771747 0.000000 28 C 2.174965 2.185558 0.000000 29 H 2.479483 2.576962 1.105542 0.000000 30 H 3.097677 2.499357 1.107393 1.773124 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6879230 0.7186035 0.6152567 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8559449350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000028 -0.000294 0.000023 Rot= 1.000000 0.000107 0.000027 0.000022 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) = 0.203201093735E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.55D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.53D-04 Max=2.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=9.92D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.01D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.93D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-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 0.000522037 0.001869618 -0.000477589 2 6 -0.000032007 0.001619262 -0.000432942 3 6 0.000503298 0.002045679 -0.000618253 4 6 0.000315023 0.001994709 0.000881225 5 1 -0.000028758 0.000224050 -0.000043678 6 1 0.000151523 0.000134766 0.000018982 7 6 0.003045553 0.001401740 -0.003244770 8 1 0.000479317 -0.000096793 -0.000468527 9 1 0.000377791 0.000449946 -0.000384962 10 6 0.001299039 -0.001874531 -0.001805435 11 1 0.000271314 -0.000146377 -0.000287380 12 1 0.000081612 -0.000495210 -0.000140034 13 6 -0.002618261 -0.000173599 0.001461340 14 1 -0.000331171 -0.000146409 0.000290411 15 1 -0.000291344 0.000289998 0.000041359 16 6 -0.003964466 -0.000716016 0.003001149 17 1 -0.000369604 -0.000493951 0.000523898 18 1 -0.000734043 0.000230166 0.000384984 19 6 0.002582500 0.000366351 -0.000022697 20 1 0.000509199 -0.000011582 0.000072780 21 1 0.000174263 0.000278615 -0.000027384 22 6 0.000595233 -0.002875086 -0.001158075 23 1 0.000212559 -0.000276172 -0.000251536 24 1 -0.000068819 -0.000392860 -0.000185951 25 6 -0.001157152 -0.002596430 0.000776316 26 1 -0.000164246 -0.000239694 0.000131803 27 1 -0.000145240 -0.000332703 0.000076501 28 6 -0.000955666 -0.000029959 0.001560522 29 1 -0.000240605 0.000023462 0.000247961 30 1 -0.000018876 -0.000030991 0.000079983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964466 RMS 0.001126265 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 = 0.000000015 at pt 17 Maximum DWI gradient std dev = 0.003310049 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 6.95489 # 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 -0.728487 -1.057546 -0.755366 2 6 0 0.848839 -0.839995 -0.893091 3 6 0 0.526407 0.633646 -0.640648 4 6 0 -0.798812 0.475849 -0.802987 5 1 0 -1.161059 -1.612875 -1.596565 6 1 0 1.109735 -1.016921 -1.960630 7 6 0 1.408486 1.652292 -0.052149 8 1 0 1.558936 2.513412 -0.732049 9 1 0 0.913671 2.067197 0.854453 10 6 0 2.758667 1.021770 0.331470 11 1 0 3.272908 1.669428 1.065751 12 1 0 3.410883 0.984062 -0.561876 13 6 0 2.606345 -0.393166 0.916392 14 1 0 3.601997 -0.764002 1.226140 15 1 0 1.995669 -0.335714 1.838570 16 6 0 1.966614 -1.420604 -0.040477 17 1 0 2.754776 -1.812031 -0.715907 18 1 0 1.607036 -2.290930 0.538164 19 6 0 -1.360484 -1.465342 0.582054 20 1 0 -1.576418 -2.548312 0.589240 21 1 0 -0.640722 -1.284481 1.403080 22 6 0 -2.670126 -0.685192 0.866080 23 1 0 -3.453991 -1.039260 0.169131 24 1 0 -3.019482 -0.944051 1.883456 25 6 0 -2.564159 0.848638 0.752141 26 1 0 -1.890684 1.236779 1.540169 27 1 0 -3.552341 1.307852 0.929452 28 6 0 -2.022132 1.268545 -0.630577 29 1 0 -1.827422 2.355973 -0.671787 30 1 0 -2.760074 1.050760 -1.427122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598203 0.000000 3 C 2.109040 1.529480 0.000000 4 C 1.535746 2.110526 1.344418 0.000000 5 H 1.096870 2.265371 2.967857 2.263572 0.000000 6 H 2.198493 1.113108 2.192486 2.685341 2.375754 7 C 3.521987 2.689216 1.470386 2.611502 4.432730 8 H 4.240824 3.431546 2.146623 3.116997 5.017171 9 H 3.879719 3.392621 2.107218 2.865675 4.884150 10 C 4.202977 2.934819 2.465490 3.773683 5.101267 11 H 5.173395 4.001297 3.395277 4.636347 6.125479 12 H 4.619523 3.162429 2.906751 4.247111 5.358854 13 C 3.789100 2.561779 2.793717 3.912358 4.689986 14 H 4.771334 3.475169 3.859737 5.002171 5.601335 15 H 3.830218 3.005243 3.040544 3.930087 4.836964 16 C 2.811841 1.521012 2.579602 3.438829 3.498673 17 H 3.564256 2.146822 3.309476 4.227289 4.018579 18 H 2.940939 2.174526 3.333242 3.904083 3.560783 19 C 1.534409 2.729142 3.075892 2.449906 2.192696 20 H 2.179297 3.316251 4.007413 3.418848 2.413567 21 H 2.172117 2.772861 3.036153 2.826745 3.062101 22 C 2.556892 3.937227 3.771921 2.763262 3.033562 23 H 2.878090 4.436481 4.392940 3.207888 2.950298 24 H 3.496415 4.762766 4.629639 3.763571 4.001451 25 C 3.045621 4.148110 3.396716 2.381983 3.680239 26 H 3.447334 4.211737 3.310901 2.694731 4.300230 27 H 4.050663 5.225447 4.422212 3.357900 4.541986 28 C 2.664543 3.571740 2.626452 1.467856 3.158664 29 H 3.587026 4.174393 2.916829 2.147118 4.129287 30 H 3.003923 4.109062 3.404920 2.136963 3.111352 6 7 8 9 10 6 H 0.000000 7 C 3.294883 0.000000 8 H 3.764896 1.107441 0.000000 9 H 4.180301 1.113065 1.769877 0.000000 10 C 3.482666 1.538737 2.189845 2.184134 0.000000 11 H 4.588548 2.173951 2.623374 2.401846 1.105926 12 H 3.354956 2.171624 2.407816 3.068426 1.106741 13 C 3.302449 2.560632 3.501802 2.987033 1.538629 14 H 4.053498 3.504853 4.330132 3.921854 2.168092 15 H 3.960157 2.805667 3.862167 2.813038 2.167089 16 C 2.141072 3.123193 4.015091 3.751579 2.594395 17 H 2.210813 3.775528 4.487733 4.572101 3.021166 18 H 2.848574 3.992104 4.969653 4.424258 3.513255 19 C 3.573277 4.217707 5.106894 4.210084 4.818291 20 H 4.007794 5.192890 6.098959 5.251076 5.621824 21 H 3.801346 3.865434 4.880703 3.735086 4.245349 22 C 4.731562 4.789786 5.538055 4.518781 5.715884 23 H 5.036266 5.562112 6.209915 5.403351 6.547619 24 H 5.642051 5.485842 6.305302 5.059264 6.297628 25 C 4.933248 4.132148 4.687665 3.686550 5.342229 26 H 5.131985 3.686821 4.323499 3.004032 4.808706 27 H 5.957524 5.068726 5.508096 4.530727 6.345727 28 C 4.098901 3.500140 3.792630 3.385572 4.882876 29 H 4.654506 3.369008 3.390551 3.150617 4.880454 30 H 4.419882 4.430494 4.612626 4.442423 5.792235 11 12 13 14 15 11 H 0.000000 12 H 1.771421 0.000000 13 C 2.172765 2.174699 0.000000 14 H 2.460814 2.507839 1.106701 0.000000 15 H 2.499836 3.083307 1.107536 1.771663 0.000000 16 C 3.532484 2.853102 1.542882 2.170236 2.169942 17 H 3.945038 2.876168 2.167859 2.363832 3.046491 18 H 4.328731 3.897374 2.177885 2.604744 2.380118 19 C 5.615075 5.483986 4.122751 5.053014 3.757480 20 H 6.444561 6.218996 4.716693 5.514109 4.383632 21 H 4.914862 5.042108 3.402169 4.278186 2.835555 22 C 6.395604 6.465612 5.284785 6.282944 4.778862 23 H 7.306988 7.194074 6.140318 7.140028 5.742891 24 H 6.862440 7.144709 5.734860 6.656461 5.052112 25 C 5.902829 6.119322 5.320071 6.391147 4.834775 26 H 5.203359 5.708685 4.823804 5.854169 4.203037 27 H 6.836179 7.128492 6.389291 7.454204 5.857322 28 C 5.574556 5.440892 5.155307 6.261747 4.981271 29 H 5.431735 5.416093 5.453289 6.543314 5.306891 30 H 6.556983 6.231678 6.031204 7.128051 5.933308 16 17 18 19 20 16 C 0.000000 17 H 1.109333 0.000000 18 H 1.105255 1.766166 0.000000 19 C 3.385134 4.329002 3.080535 0.000000 20 H 3.771120 4.583095 3.194251 1.104311 0.000000 21 H 2.983386 4.037056 2.610257 1.106730 1.770631 22 C 4.781426 5.762118 4.580397 1.550634 2.178085 23 H 5.438043 6.318960 5.226553 2.175964 2.445201 24 H 5.365610 6.391567 5.002855 2.172018 2.516164 25 C 5.128899 6.125797 5.225088 2.613860 3.541389 26 H 4.943570 5.997118 5.067820 2.915571 3.915348 27 H 6.232504 7.226382 6.302659 3.551834 4.346265 28 C 4.846631 5.684723 5.216002 3.063068 4.031750 29 H 5.390343 6.194412 5.903659 4.048777 5.070030 30 H 5.511080 6.254196 5.839596 3.510898 4.291861 21 22 23 24 25 21 H 0.000000 22 C 2.183116 0.000000 23 H 3.081759 1.107043 0.000000 24 H 2.450541 1.106396 1.771093 0.000000 25 C 2.945085 1.541703 2.166993 2.168162 0.000000 26 H 2.817437 2.180803 3.082860 2.479527 1.106892 27 H 3.927090 2.180492 2.469148 2.503024 1.104002 28 C 3.544290 2.544988 2.831204 3.494374 1.543380 29 H 4.355023 3.510537 3.857522 4.340556 2.200547 30 H 4.237339 2.877567 2.719877 3.873821 2.197367 26 27 28 29 30 26 H 0.000000 27 H 1.771759 0.000000 28 C 2.174954 2.185583 0.000000 29 H 2.479787 2.576406 1.105491 0.000000 30 H 3.097621 2.499444 1.107462 1.773119 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6884326 0.7191766 0.6155423 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9196804753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000029 -0.000287 0.000022 Rot= 1.000000 0.000106 0.000027 0.000022 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) = 0.196775653333E-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=8.10D-03 Max=7.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.73D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.11D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=9.85D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.00D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.93D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-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 0.000459300 0.001799958 -0.000488143 2 6 -0.000029839 0.001491471 -0.000390414 3 6 0.000510224 0.001907230 -0.000622845 4 6 0.000317905 0.001916102 0.000869506 5 1 -0.000029431 0.000219812 -0.000047672 6 1 0.000145325 0.000116281 0.000022469 7 6 0.002969935 0.001281076 -0.003202803 8 1 0.000461305 -0.000105344 -0.000459778 9 1 0.000369599 0.000428810 -0.000381607 10 6 0.001282530 -0.001795025 -0.001755659 11 1 0.000262335 -0.000137720 -0.000281526 12 1 0.000079524 -0.000479896 -0.000132607 13 6 -0.002513569 -0.000079626 0.001455082 14 1 -0.000321993 -0.000131468 0.000290345 15 1 -0.000282501 0.000289781 0.000037545 16 6 -0.003754904 -0.000600056 0.002901831 17 1 -0.000352473 -0.000452842 0.000502977 18 1 -0.000687343 0.000225493 0.000364498 19 6 0.002386389 0.000323835 -0.000101122 20 1 0.000477560 -0.000010678 0.000056252 21 1 0.000157886 0.000257167 -0.000031208 22 6 0.000530109 -0.002779931 -0.001099620 23 1 0.000195223 -0.000265681 -0.000233464 24 1 -0.000060430 -0.000379170 -0.000175212 25 6 -0.001173141 -0.002522359 0.000762125 26 1 -0.000171898 -0.000232604 0.000134750 27 1 -0.000147227 -0.000324873 0.000065777 28 6 -0.000851692 0.000025734 0.001601237 29 1 -0.000217764 0.000025180 0.000259092 30 1 -0.000010944 -0.000010658 0.000080194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754904 RMS 0.001082935 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 = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.003356901 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.13326 # 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 -0.727496 -1.053530 -0.756478 2 6 0 0.848737 -0.836716 -0.893941 3 6 0 0.527561 0.637810 -0.642075 4 6 0 -0.798079 0.480110 -0.801019 5 1 0 -1.161867 -1.607001 -1.597941 6 1 0 1.113579 -1.013998 -1.960117 7 6 0 1.415155 1.655060 -0.059383 8 1 0 1.571290 2.510874 -0.744688 9 1 0 0.923296 2.078756 0.844599 10 6 0 2.761556 1.017787 0.327539 11 1 0 3.279967 1.665988 1.058341 12 1 0 3.413319 0.971282 -0.565736 13 6 0 2.600743 -0.393254 0.919677 14 1 0 3.593632 -0.767503 1.234040 15 1 0 1.987893 -0.327893 1.839885 16 6 0 1.958301 -1.421795 -0.033981 17 1 0 2.746181 -1.824089 -0.703108 18 1 0 1.588735 -2.285599 0.548279 19 6 0 -1.355274 -1.464648 0.581733 20 1 0 -1.563985 -2.548944 0.590553 21 1 0 -0.636484 -1.277785 1.402340 22 6 0 -2.668996 -0.691395 0.863636 23 1 0 -3.449070 -1.046378 0.162917 24 1 0 -3.021105 -0.954158 1.879010 25 6 0 -2.566835 0.842992 0.753860 26 1 0 -1.895392 1.230609 1.543894 27 1 0 -3.556409 1.299199 0.931119 28 6 0 -2.023953 1.268658 -0.626900 29 1 0 -1.832990 2.356831 -0.664646 30 1 0 -2.760289 1.050712 -1.424982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597002 0.000000 3 C 2.109239 1.529973 0.000000 4 C 1.535910 2.110608 1.344416 0.000000 5 H 1.096844 2.265278 2.967663 2.263506 0.000000 6 H 2.199970 1.112791 2.192971 2.688922 2.379177 7 C 3.523259 2.688171 1.470425 2.613223 4.432747 8 H 4.241407 3.427932 2.146687 3.121071 5.015485 9 H 3.885844 3.395300 2.107874 2.868250 4.888631 10 C 4.199873 2.930882 2.464805 3.772762 5.098061 11 H 5.171954 3.998226 3.394746 4.636160 6.123576 12 H 4.613307 3.154942 2.905965 4.246467 5.352133 13 C 3.784526 2.560350 2.792892 3.908394 4.687090 14 H 4.766143 3.473837 3.859469 4.998512 5.598182 15 H 3.826355 3.005059 3.037314 3.922867 4.834848 16 C 2.805553 1.520849 2.580459 3.435582 3.495100 17 H 3.558517 2.147468 3.314656 4.228558 4.015059 18 H 2.930071 2.174134 3.330068 3.894436 3.554233 19 C 1.534253 2.725725 3.076216 2.450419 2.192863 20 H 2.179556 3.310086 4.006162 3.420270 2.416290 21 H 2.172342 2.770077 3.033832 2.823314 3.063673 22 C 2.554473 3.935053 3.775173 2.764748 3.028057 23 H 2.872682 4.430807 4.392960 3.207350 2.940445 24 H 3.495184 4.762218 4.635004 3.765837 3.996518 25 C 3.043203 4.147626 3.400886 2.382820 3.675237 26 H 3.445720 4.212733 3.316712 2.695546 4.296652 27 H 4.047971 5.224776 4.426193 3.358511 4.536075 28 C 2.662733 3.571590 2.628388 1.467955 3.155238 29 H 3.586240 4.176480 2.920231 2.147492 4.127155 30 H 3.001163 4.107245 3.404907 2.136629 3.106172 6 7 8 9 10 6 H 0.000000 7 C 3.290533 0.000000 8 H 3.756526 1.107447 0.000000 9 H 4.179446 1.112937 1.769874 0.000000 10 C 3.475248 1.539032 2.189912 2.184538 0.000000 11 H 4.581119 2.174155 2.623799 2.402074 1.105887 12 H 3.342819 2.171775 2.407372 3.068511 1.106752 13 C 3.300029 2.561204 3.501977 2.988361 1.538676 14 H 4.051427 3.505355 4.330472 3.922187 2.168261 15 H 3.959190 2.804880 3.861629 2.813525 2.167164 16 C 2.142395 3.124531 4.015068 3.754597 2.593738 17 H 2.213981 3.780276 4.491548 4.577172 3.023032 18 H 2.852156 3.991012 4.967718 4.424728 3.512348 19 C 3.572019 4.221242 5.111648 4.220982 4.814081 20 H 4.003913 5.193393 6.100374 5.259915 5.612579 21 H 3.799792 3.866192 4.882411 3.743042 4.239283 22 C 4.731335 4.799803 5.551690 4.536371 5.718356 23 H 5.032503 5.568472 6.219470 5.417448 6.546736 24 H 5.642525 5.499617 6.323000 5.082014 6.303553 25 C 4.935538 4.144523 4.706544 3.703561 5.348276 26 H 5.135199 3.702753 4.346789 3.025454 4.817881 27 H 5.959775 5.081750 5.528995 4.547851 6.352966 28 C 4.102693 3.506971 3.805620 3.392321 4.886203 29 H 4.660794 3.377762 3.408704 3.154720 4.887466 30 H 4.422245 4.434459 4.621412 4.447096 5.793374 11 12 13 14 15 11 H 0.000000 12 H 1.771447 0.000000 13 C 2.172798 2.174555 0.000000 14 H 2.459905 2.509000 1.106669 0.000000 15 H 2.501165 3.083295 1.107539 1.771639 0.000000 16 C 3.531908 2.850730 1.542754 2.170318 2.169994 17 H 3.945664 2.877158 2.168380 2.363702 3.046378 18 H 4.328448 3.895820 2.177858 2.606625 2.379115 19 C 5.613687 5.476305 4.112439 5.040157 3.748589 20 H 6.438038 6.205042 4.701093 5.494417 4.371468 21 H 4.911488 5.033143 3.390427 4.264105 2.825083 22 C 6.401978 6.465459 5.278464 6.274034 4.771982 23 H 7.310174 7.189873 6.131843 7.129147 5.734894 24 H 6.873293 7.147441 5.730628 6.648727 5.048147 25 C 5.912286 6.125361 5.315982 6.385580 4.826590 26 H 5.216288 5.718410 4.820976 5.849603 4.194811 27 H 6.847390 7.136191 6.385534 7.448900 5.849151 28 C 5.579379 5.445742 5.151860 6.258299 4.972817 29 H 5.439511 5.427089 5.452618 6.543295 5.299016 30 H 6.559736 6.233622 6.026867 7.123806 5.924959 16 17 18 19 20 16 C 0.000000 17 H 1.109201 0.000000 18 H 1.105333 1.765968 0.000000 19 C 3.370566 4.312998 3.056513 0.000000 20 H 3.750600 4.558125 3.163982 1.104235 0.000000 21 H 2.969286 4.021664 2.587800 1.106785 1.770621 22 C 4.769809 5.749942 4.557325 1.550244 2.178557 23 H 5.423963 6.303648 5.202274 2.175854 2.448290 24 H 5.354689 6.378534 4.979378 2.172216 2.515286 25 C 5.121212 6.120802 5.205681 2.612032 3.540848 26 H 4.937195 5.993697 5.049170 2.912369 3.911995 27 H 6.224729 7.221376 6.282504 3.550481 4.346716 28 C 4.842359 5.685514 5.202433 3.062497 4.033341 29 H 5.389773 6.200838 5.893348 4.047885 5.070948 30 H 5.505749 6.253543 5.825697 3.511126 4.295468 21 22 23 24 25 21 H 0.000000 22 C 2.182925 0.000000 23 H 3.082266 1.107039 0.000000 24 H 2.453236 1.106349 1.771055 0.000000 25 C 2.940150 1.541697 2.167319 2.168426 0.000000 26 H 2.810148 2.180668 3.083129 2.480471 1.106905 27 H 3.922864 2.180486 2.470504 2.502532 1.103994 28 C 3.539387 2.545503 2.830930 3.494969 1.543506 29 H 4.349080 3.510874 3.857254 4.341020 2.200545 30 H 4.233934 2.877680 2.719123 3.873486 2.197254 26 27 28 29 30 26 H 0.000000 27 H 1.771771 0.000000 28 C 2.174930 2.185584 0.000000 29 H 2.479904 2.575893 1.105447 0.000000 30 H 3.097521 2.499353 1.107532 1.773116 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6889728 0.7197098 0.6157966 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9802899084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000030 -0.000280 0.000021 Rot= 1.000000 0.000104 0.000027 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) = 0.190604846353E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.67D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.72D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.33D-06 Max=9.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.00D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=2.92D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-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 0.000405134 0.001727841 -0.000487372 2 6 -0.000026823 0.001372889 -0.000349292 3 6 0.000516210 0.001778178 -0.000622943 4 6 0.000321845 0.001835244 0.000863684 5 1 -0.000029420 0.000215136 -0.000050615 6 1 0.000138899 0.000099622 0.000025500 7 6 0.002891685 0.001172878 -0.003158119 8 1 0.000443610 -0.000112876 -0.000450862 9 1 0.000361102 0.000409078 -0.000378144 10 6 0.001260960 -0.001715302 -0.001705225 11 1 0.000253061 -0.000129644 -0.000275044 12 1 0.000077270 -0.000464105 -0.000125126 13 6 -0.002413405 0.000008151 0.001439612 14 1 -0.000313040 -0.000116893 0.000289206 15 1 -0.000273987 0.000288734 0.000033117 16 6 -0.003550302 -0.000494838 0.002798364 17 1 -0.000335279 -0.000414418 0.000481990 18 1 -0.000642695 0.000220093 0.000344655 19 6 0.002193436 0.000274774 -0.000170019 20 1 0.000445561 -0.000010639 0.000040205 21 1 0.000141626 0.000234738 -0.000033633 22 6 0.000465370 -0.002682814 -0.001049093 23 1 0.000178846 -0.000254551 -0.000217626 24 1 -0.000053925 -0.000365413 -0.000165754 25 6 -0.001180508 -0.002445251 0.000746315 26 1 -0.000177976 -0.000225827 0.000136967 27 1 -0.000148042 -0.000316241 0.000055780 28 6 -0.000750274 0.000076821 0.001634745 29 1 -0.000195632 0.000026540 0.000268417 30 1 -0.000003304 0.000008096 0.000080308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550302 RMS 0.001040649 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 = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.003412614 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.31163 # 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 -0.726584 -1.049520 -0.757623 2 6 0 0.848640 -0.833572 -0.894730 3 6 0 0.528776 0.641852 -0.643557 4 6 0 -0.797305 0.484356 -0.798977 5 1 0 -1.162703 -1.601020 -1.599445 6 1 0 1.117401 -1.011399 -1.959502 7 6 0 1.421916 1.657700 -0.066812 8 1 0 1.583672 2.508039 -0.757616 9 1 0 0.933075 2.090273 0.834443 10 6 0 2.764508 1.013827 0.323563 11 1 0 3.287057 1.662629 1.050814 12 1 0 3.415801 0.958415 -0.569559 13 6 0 2.595139 -0.393147 0.923052 14 1 0 3.585178 -0.770754 1.242229 15 1 0 1.980016 -0.319782 1.841139 16 6 0 1.950120 -1.422802 -0.027462 17 1 0 2.737679 -1.835595 -0.690334 18 1 0 1.570909 -2.280164 0.558244 19 6 0 -1.350298 -1.464047 0.581247 20 1 0 -1.551928 -2.549595 0.591478 21 1 0 -0.632535 -1.271452 1.401505 22 6 0 -2.667973 -0.697626 0.861201 23 1 0 -3.444384 -1.053470 0.156867 24 1 0 -3.022635 -0.964299 1.874621 25 6 0 -2.569633 0.837294 0.755612 26 1 0 -1.900441 1.224371 1.547837 27 1 0 -3.560658 1.290440 0.932588 28 6 0 -2.025613 1.268891 -0.622998 29 1 0 -1.838179 2.357764 -0.656968 30 1 0 -2.760302 1.051168 -1.422754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595858 0.000000 3 C 2.109426 1.530450 0.000000 4 C 1.536062 2.110744 1.344415 0.000000 5 H 1.096821 2.265194 2.967373 2.263417 0.000000 6 H 2.201420 1.112472 2.193497 2.692620 2.382472 7 C 3.524530 2.687104 1.470470 2.614908 4.432660 8 H 4.241876 3.424243 2.146735 3.125069 5.013544 9 H 3.891972 3.397947 2.108523 2.870758 4.893030 10 C 4.196914 2.927059 2.464180 3.771863 5.094936 11 H 5.170640 3.995252 3.394259 4.635954 6.121736 12 H 4.607226 3.147582 2.905271 4.245896 5.345473 13 C 3.780124 2.559016 2.792014 3.904366 4.684371 14 H 4.761136 3.472633 3.859175 4.994795 5.595251 15 H 3.822534 3.004825 3.033900 3.915401 4.832791 16 C 2.799504 1.520725 2.581199 3.432322 3.491785 17 H 3.552966 2.148091 3.319516 4.229668 4.011794 18 H 2.919669 2.173807 3.326942 3.884979 3.548168 19 C 1.534087 2.722377 3.076666 2.450937 2.193028 20 H 2.179792 3.303979 4.004994 3.421649 2.418974 21 H 2.172541 2.767366 3.031774 2.819953 3.065191 22 C 2.552138 3.932982 3.778585 2.766346 3.022704 23 H 2.867533 4.425412 4.393267 3.207113 2.930957 24 H 3.493969 4.761635 4.640416 3.768132 3.991728 25 C 3.040851 4.147290 3.405291 2.383790 3.670302 26 H 3.444367 4.214108 3.323046 2.696677 4.293306 27 H 4.045269 5.224216 4.430392 3.359198 4.530113 28 C 2.660945 3.571487 2.630305 1.468061 3.151897 29 H 3.585436 4.178535 2.923527 2.147846 4.125106 30 H 2.998549 4.105547 3.404809 2.136289 3.101232 6 7 8 9 10 6 H 0.000000 7 C 3.286198 0.000000 8 H 3.748118 1.107453 0.000000 9 H 4.178574 1.112810 1.769875 0.000000 10 C 3.467980 1.539324 2.189975 2.184922 0.000000 11 H 4.573821 2.174365 2.624244 2.402275 1.105846 12 H 3.330879 2.171942 2.406948 3.068592 1.106761 13 C 3.297736 2.561689 3.502084 2.989596 1.538716 14 H 4.049557 3.505806 4.330807 3.922424 2.168450 15 H 3.958195 2.803959 3.860983 2.813874 2.167251 16 C 2.143701 3.125706 4.014838 3.757521 2.592992 17 H 2.217067 3.784590 4.494822 4.581919 3.024552 18 H 2.855605 3.989945 4.965737 4.425363 3.511428 19 C 3.570691 4.224980 5.116464 4.232150 4.810186 20 H 3.999858 5.194076 6.101779 5.269028 5.603693 21 H 3.798193 3.867383 4.884458 3.751518 4.233717 22 C 4.731160 4.809986 5.565370 4.554190 5.721012 23 H 5.028983 5.575065 6.229123 5.431793 6.546132 24 H 5.642926 5.513444 6.340652 5.104901 6.309499 25 C 4.937988 4.157151 4.725588 3.720905 5.354520 26 H 5.138819 3.719263 4.370579 3.047545 4.827518 27 H 5.962122 5.095069 5.550088 4.565414 6.360437 28 C 4.106642 3.513683 3.818448 3.398917 4.889406 29 H 4.667259 3.386236 3.426627 3.158435 4.894112 30 H 4.424801 4.438177 4.629794 4.451485 5.794355 11 12 13 14 15 11 H 0.000000 12 H 1.771468 0.000000 13 C 2.172853 2.174418 0.000000 14 H 2.459038 2.510236 1.106634 0.000000 15 H 2.502584 3.083299 1.107539 1.771613 0.000000 16 C 3.531284 2.848208 1.542633 2.170414 2.170073 17 H 3.946009 2.877661 2.168868 2.363671 3.046325 18 H 4.328211 3.894093 2.177835 2.608339 2.378294 19 C 5.612634 5.468855 4.102454 5.027571 3.740008 20 H 6.431921 6.191323 4.685977 5.475182 4.359856 21 H 4.908668 5.024582 3.379085 4.250314 2.815026 22 C 6.408521 6.465436 5.272275 6.265176 4.765170 23 H 7.313592 7.185925 6.123635 7.118475 5.727057 24 H 6.884157 7.150126 5.726349 6.640826 5.044109 25 C 5.921920 6.131571 5.311957 6.379993 4.818350 26 H 5.229650 5.728571 4.818398 5.845163 4.186691 27 H 6.858842 7.144066 6.381880 7.443613 5.841006 28 C 5.584007 5.450526 5.148202 6.254614 4.963961 29 H 5.446813 5.437842 5.451447 6.542734 5.290407 30 H 6.562239 6.235447 6.022425 7.119456 5.916343 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 H 1.105406 1.765769 0.000000 19 C 3.356335 4.297269 3.033155 0.000000 20 H 3.730562 4.533605 3.134615 1.104162 0.000000 21 H 2.955497 4.006543 2.565883 1.106843 1.770616 22 C 4.758402 5.737884 4.534791 1.549853 2.179013 23 H 5.410274 6.288670 5.178711 2.175746 2.451258 24 H 5.343822 6.365482 4.956309 2.172389 2.514478 25 C 5.113649 6.115771 5.186674 2.610240 3.540294 26 H 4.931117 5.990406 5.031037 2.909389 3.908824 27 H 6.217078 7.216303 6.262774 3.549132 4.347094 28 C 4.838009 5.686064 5.189036 3.061897 4.034869 29 H 5.388893 6.206758 5.882941 4.046906 5.071758 30 H 5.500495 6.252811 5.812187 3.511473 4.299162 21 22 23 24 25 21 H 0.000000 22 C 2.182708 0.000000 23 H 3.082716 1.107034 0.000000 24 H 2.455760 1.106309 1.771017 0.000000 25 C 2.935360 1.541687 2.167642 2.168670 0.000000 26 H 2.803236 2.180515 3.083361 2.481206 1.106917 27 H 3.918811 2.180456 2.471675 2.502147 1.103990 28 C 3.534491 2.546108 2.830983 3.495610 1.543632 29 H 4.343052 3.511240 3.857297 4.341426 2.200508 30 H 4.230650 2.878065 2.718947 3.873449 2.197129 26 27 28 29 30 26 H 0.000000 27 H 1.771784 0.000000 28 C 2.174896 2.185561 0.000000 29 H 2.479843 2.575424 1.105409 0.000000 30 H 3.097381 2.499092 1.107602 1.773114 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895405 0.7202043 0.6160189 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0377079755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000031 -0.000273 0.000018 Rot= 1.000000 0.000103 0.000028 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) = 0.184681919984E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.71D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.07D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=9.72D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.11D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.80D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.91D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-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 0.000357899 0.001654025 -0.000477547 2 6 -0.000023373 0.001262297 -0.000309437 3 6 0.000521084 0.001657140 -0.000618531 4 6 0.000326496 0.001752920 0.000862402 5 1 -0.000028901 0.000210120 -0.000052676 6 1 0.000132291 0.000084589 0.000028127 7 6 0.002811214 0.001075374 -0.003110883 8 1 0.000426202 -0.000119570 -0.000441822 9 1 0.000352358 0.000390605 -0.000374598 10 6 0.001235221 -0.001635323 -0.001654032 11 1 0.000243530 -0.000122031 -0.000267989 12 1 0.000074921 -0.000447880 -0.000117606 13 6 -0.002316751 0.000090133 0.001416311 14 1 -0.000304222 -0.000102685 0.000287081 15 1 -0.000265693 0.000286914 0.000028213 16 6 -0.003350198 -0.000399402 0.002691692 17 1 -0.000318021 -0.000378416 0.000460966 18 1 -0.000599901 0.000214022 0.000325453 19 6 0.002004268 0.000221236 -0.000230341 20 1 0.000413541 -0.000011310 0.000024832 21 1 0.000125626 0.000211851 -0.000034914 22 6 0.000400676 -0.002584310 -0.001005821 23 1 0.000163344 -0.000242893 -0.000203810 24 1 -0.000049150 -0.000351671 -0.000157487 25 6 -0.001179843 -0.002365754 0.000729377 26 1 -0.000182491 -0.000219427 0.000138481 27 1 -0.000147726 -0.000306848 0.000046601 28 6 -0.000652065 0.000123433 0.001661525 29 1 -0.000174325 0.000027556 0.000276058 30 1 0.000003989 0.000025303 0.000080377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350198 RMS 0.000999331 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 = 0.000000014 at pt 17 Maximum DWI gradient std dev = 0.003478510 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.49001 # 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 -0.725743 -1.045522 -0.758783 2 6 0 0.848549 -0.830560 -0.895457 3 6 0 0.530053 0.645774 -0.645086 4 6 0 -0.796488 0.488578 -0.796848 5 1 0 -1.163555 -1.594937 -1.601065 6 1 0 1.121191 -1.009111 -1.958787 7 6 0 1.428764 1.660222 -0.074436 8 1 0 1.596079 2.504909 -0.770839 9 1 0 0.943003 2.101766 0.823977 10 6 0 2.767518 1.009898 0.319545 11 1 0 3.294167 1.659352 1.043183 12 1 0 3.418328 0.945481 -0.573334 13 6 0 2.589531 -0.392841 0.926504 14 1 0 3.576635 -0.773739 1.250696 15 1 0 1.972034 -0.311389 1.842311 16 6 0 1.942082 -1.423631 -0.020934 17 1 0 2.729289 -1.846557 -0.677605 18 1 0 1.553568 -2.274642 0.568053 19 6 0 -1.345572 -1.463558 0.580601 20 1 0 -1.540293 -2.550285 0.592001 21 1 0 -0.628897 -1.265526 1.400598 22 6 0 -2.667067 -0.703879 0.858761 23 1 0 -3.439933 -1.060510 0.150946 24 1 0 -3.024111 -0.974468 1.870265 25 6 0 -2.572538 0.831552 0.757395 26 1 0 -1.905808 1.218055 1.551990 27 1 0 -3.565068 1.281596 0.933865 28 6 0 -2.027104 1.269244 -0.618873 29 1 0 -1.842973 2.358767 -0.648763 30 1 0 -2.760109 1.052125 -1.420436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594768 0.000000 3 C 2.109606 1.530911 0.000000 4 C 1.536202 2.110923 1.344416 0.000000 5 H 1.096802 2.265110 2.966984 2.263303 0.000000 6 H 2.202840 1.112154 2.194060 2.696418 2.385629 7 C 3.525803 2.686023 1.470519 2.616558 4.432469 8 H 4.242237 3.420480 2.146767 3.129001 5.011347 9 H 3.898111 3.400574 2.109167 2.873199 4.897349 10 C 4.194093 2.923346 2.463604 3.770974 5.091880 11 H 5.169440 3.992371 3.393805 4.635718 6.119945 12 H 4.601284 3.140358 2.904669 4.245397 5.338877 13 C 3.775875 2.557764 2.791069 3.900252 4.681805 14 H 4.756294 3.471549 3.858842 4.991000 5.592522 15 H 3.818723 3.004518 3.030283 3.907661 4.830761 16 C 2.793686 1.520637 2.581827 3.429045 3.488717 17 H 3.547604 2.148695 3.324065 4.230623 4.008781 18 H 2.909723 2.173542 3.323871 3.875706 3.542574 19 C 1.533914 2.719118 3.077266 2.451468 2.193185 20 H 2.180004 3.297962 4.003937 3.422986 2.421603 21 H 2.172719 2.764762 3.030026 2.816689 3.066652 22 C 2.549883 3.931016 3.782155 2.768042 3.017495 23 H 2.862631 4.420285 4.393844 3.207146 2.921824 24 H 3.492769 4.761032 4.645886 3.770450 3.987077 25 C 3.038562 4.147092 3.409918 2.384881 3.665436 26 H 3.443256 4.215840 3.329876 2.698104 4.290178 27 H 4.042562 5.223758 4.434792 3.359953 4.524112 28 C 2.659184 3.571422 2.632196 1.468173 3.148644 29 H 3.584619 4.180545 2.926707 2.148178 4.123138 30 H 2.996090 4.103964 3.404623 2.135944 3.096538 6 7 8 9 10 6 H 0.000000 7 C 3.281877 0.000000 8 H 3.739662 1.107460 0.000000 9 H 4.177688 1.112685 1.769878 0.000000 10 C 3.460865 1.539612 2.190038 2.185288 0.000000 11 H 4.566655 2.174580 2.624718 2.402447 1.105803 12 H 3.319148 2.172123 2.406536 3.068665 1.106769 13 C 3.295560 2.562094 3.502124 2.990758 1.538751 14 H 4.047886 3.506207 4.331136 3.922580 2.168657 15 H 3.957157 2.802911 3.860236 2.814112 2.167350 16 C 2.144985 3.126741 4.014412 3.760380 2.592167 17 H 2.220072 3.788493 4.497568 4.586373 3.025740 18 H 2.858923 3.988924 4.963723 4.426198 3.510503 19 C 3.569305 4.228950 5.121371 4.243624 4.806625 20 H 3.995652 5.194979 6.103208 5.278461 5.595209 21 H 3.796581 3.869069 4.886905 3.760587 4.228695 22 C 4.731030 4.820338 5.579098 4.572248 5.723853 23 H 5.025681 5.581881 6.238856 5.446383 6.545797 24 H 5.643259 5.527345 6.358274 5.127956 6.315489 25 C 4.940579 4.170018 4.744786 3.738570 5.360944 26 H 5.142815 3.736328 4.394854 3.070289 4.837585 27 H 5.964546 5.108658 5.571352 4.583390 6.368113 28 C 4.110722 3.520270 3.831112 3.405355 4.892473 29 H 4.673867 3.394419 3.444321 3.161752 4.900378 30 H 4.427528 4.441639 4.637773 4.455578 5.795168 11 12 13 14 15 11 H 0.000000 12 H 1.771484 0.000000 13 C 2.172929 2.174287 0.000000 14 H 2.458207 2.511547 1.106597 0.000000 15 H 2.504089 3.083315 1.107537 1.771586 0.000000 16 C 3.530618 2.845548 1.542516 2.170522 2.170175 17 H 3.946086 2.877695 2.169329 2.363742 3.046334 18 H 4.328018 3.892209 2.177815 2.609887 2.377647 19 C 5.611927 5.461665 4.092813 5.015276 3.731744 20 H 6.426244 6.177889 4.671392 5.456458 4.348835 21 H 4.906434 5.016473 3.368178 4.236841 2.805411 22 C 6.415230 6.465549 5.266228 6.256381 4.758432 23 H 7.317229 7.182223 6.115694 7.108017 5.719378 24 H 6.895050 7.152790 5.722059 6.632798 5.040032 25 C 5.931708 6.137939 5.307984 6.374373 4.810041 26 H 5.243412 5.739140 4.816046 5.840822 4.178654 27 H 6.870500 7.152094 6.378314 7.438327 5.832871 28 C 5.588429 5.455239 5.144321 6.250677 4.954688 29 H 5.453630 5.448336 5.449763 6.541612 5.281048 30 H 6.564480 6.237150 6.017865 7.114987 5.907442 16 17 18 19 20 16 C 0.000000 17 H 1.108953 0.000000 18 H 1.105472 1.765570 0.000000 19 C 3.342470 4.281852 3.010486 0.000000 20 H 3.711061 4.509596 3.106207 1.104093 0.000000 21 H 2.942055 3.991733 2.544523 1.106903 1.770614 22 C 4.747227 5.725974 4.512822 1.549463 2.179449 23 H 5.396989 6.274047 5.155885 2.175638 2.454097 24 H 5.333053 6.352463 4.933696 2.172541 2.513737 25 C 5.106216 6.110717 5.168079 2.608493 3.539733 26 H 4.925328 5.987242 5.013416 2.906632 3.905837 27 H 6.209558 7.211180 6.243483 3.547793 4.347402 28 C 4.833585 5.686382 5.175822 3.061280 4.036336 29 H 5.387704 6.212179 5.872445 4.045852 5.072465 30 H 5.495323 6.252011 5.799075 3.511941 4.302931 21 22 23 24 25 21 H 0.000000 22 C 2.182469 0.000000 23 H 3.083113 1.107028 0.000000 24 H 2.458120 1.106273 1.770980 0.000000 25 C 2.930732 1.541674 2.167961 2.168895 0.000000 26 H 2.796712 2.180347 3.083557 2.481745 1.106930 27 H 3.914943 2.180403 2.472667 2.501860 1.103992 28 C 3.529633 2.546796 2.831336 3.496294 1.543757 29 H 4.336977 3.511632 3.857625 4.341779 2.200439 30 H 4.227506 2.878706 2.719307 3.873692 2.196995 26 27 28 29 30 26 H 0.000000 27 H 1.771796 0.000000 28 C 2.174851 2.185516 0.000000 29 H 2.479615 2.574999 1.105377 0.000000 30 H 3.097206 2.498670 1.107674 1.773113 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6901338 0.7206613 0.6162082 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0918628600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000033 -0.000266 0.000014 Rot= 1.000000 0.000101 0.000028 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) = 0.179000448183E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.74D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.69D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.06D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=9.66D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.91D-08 Max=2.13D-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 0.000316293 0.001579131 -0.000460553 2 6 -0.000019827 0.001158715 -0.000270746 3 6 0.000524694 0.001543030 -0.000609843 4 6 0.000331510 0.001669788 0.000864423 5 1 -0.000028006 0.000204835 -0.000053996 6 1 0.000125538 0.000071003 0.000030393 7 6 0.002728884 0.000987017 -0.003061220 8 1 0.000409053 -0.000125574 -0.000432672 9 1 0.000343412 0.000373238 -0.000370982 10 6 0.001206097 -0.001555112 -0.001602004 11 1 0.000233781 -0.000114777 -0.000260412 12 1 0.000072547 -0.000431270 -0.000110059 13 6 -0.002222762 0.000166638 0.001386390 14 1 -0.000295468 -0.000088855 0.000284043 15 1 -0.000257517 0.000284370 0.000022960 16 6 -0.003154315 -0.000312897 0.002582697 17 1 -0.000300708 -0.000344619 0.000439943 18 1 -0.000558810 0.000207339 0.000306896 19 6 0.001819483 0.000164946 -0.000282922 20 1 0.000381784 -0.000012548 0.000010276 21 1 0.000109997 0.000188923 -0.000035272 22 6 0.000335891 -0.002484893 -0.000969176 23 1 0.000148655 -0.000230801 -0.000191829 24 1 -0.000045950 -0.000338013 -0.000150332 25 6 -0.001171789 -0.002284412 0.000711746 26 1 -0.000185485 -0.000213431 0.000139329 27 1 -0.000146346 -0.000296744 0.000038298 28 6 -0.000557597 0.000165720 0.001682052 29 1 -0.000153927 0.000028245 0.000282129 30 1 0.000010889 0.000041008 0.000080443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154315 RMS 0.000958948 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 = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.003556081 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.66838 # 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 -0.724967 -1.041547 -0.759941 2 6 0 0.848465 -0.827677 -0.896116 3 6 0 0.531393 0.649580 -0.646654 4 6 0 -0.795624 0.492768 -0.794618 5 1 0 -1.164413 -1.588759 -1.602788 6 1 0 1.124938 -1.007120 -1.957974 7 6 0 1.435694 1.662636 -0.082258 8 1 0 1.608508 2.501482 -0.784366 9 1 0 0.953075 2.113252 0.813186 10 6 0 2.770579 1.006007 0.315489 11 1 0 3.301283 1.656156 1.035462 12 1 0 3.420900 0.932500 -0.577054 13 6 0 2.583921 -0.392334 0.930020 14 1 0 3.568003 -0.776445 1.259429 15 1 0 1.963946 -0.302718 1.843384 16 6 0 1.934198 -1.424286 -0.014408 17 1 0 2.721030 -1.856978 -0.664938 18 1 0 1.536724 -2.269049 0.577701 19 6 0 -1.341111 -1.463196 0.579803 20 1 0 -1.529115 -2.551029 0.592115 21 1 0 -0.625590 -1.260047 1.399639 22 6 0 -2.666289 -0.710145 0.856302 23 1 0 -3.435720 -1.067475 0.145116 24 1 0 -3.025574 -0.984659 1.865918 25 6 0 -2.575540 0.825774 0.759210 26 1 0 -1.911469 1.211649 1.556350 27 1 0 -3.569617 1.272692 0.934959 28 6 0 -2.028421 1.269716 -0.614524 29 1 0 -1.847363 2.359839 -0.640040 30 1 0 -2.759704 1.053581 -1.418023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593730 0.000000 3 C 2.109783 1.531356 0.000000 4 C 1.536332 2.111138 1.344417 0.000000 5 H 1.096788 2.265019 2.966498 2.263162 0.000000 6 H 2.204227 1.111836 2.194655 2.700300 2.388638 7 C 3.527083 2.684932 1.470573 2.618172 4.432171 8 H 4.242494 3.416643 2.146784 3.132872 5.008890 9 H 3.904269 3.403192 2.109807 2.875578 4.901589 10 C 4.191405 2.919744 2.463070 3.770087 5.088886 11 H 5.168343 3.989578 3.393376 4.635441 6.118193 12 H 4.595490 3.133280 2.904159 4.244970 5.332352 13 C 3.771762 2.556580 2.790045 3.896036 4.679375 14 H 4.751603 3.470574 3.858458 4.987108 5.589982 15 H 3.814895 3.004120 3.026444 3.899624 4.828729 16 C 2.788094 1.520581 2.582347 3.425748 3.485884 17 H 3.542436 2.149280 3.328315 4.231428 4.006017 18 H 2.900224 2.173337 3.320862 3.866618 3.537438 19 C 1.533733 2.715965 3.078034 2.452017 2.193329 20 H 2.180194 3.292061 4.003016 3.424286 2.424164 21 H 2.172879 2.762295 3.028629 2.813544 3.068053 22 C 2.547704 3.929157 3.785881 2.769824 3.012427 23 H 2.857968 4.415418 4.394675 3.207424 2.913030 24 H 3.491586 4.760427 4.651427 3.772787 3.982560 25 C 3.036334 4.147025 3.414752 2.386080 3.660640 26 H 3.442366 4.217900 3.337173 2.699806 4.287253 27 H 4.039854 5.223393 4.439375 3.360767 4.518082 28 C 2.657456 3.571390 2.634056 1.468289 3.145482 29 H 3.583793 4.182501 2.929763 2.148488 4.121253 30 H 2.993791 4.102488 3.404343 2.135593 3.092095 6 7 8 9 10 6 H 0.000000 7 C 3.277572 0.000000 8 H 3.731150 1.107468 0.000000 9 H 4.176792 1.112563 1.769884 0.000000 10 C 3.453903 1.539897 2.190099 2.185638 0.000000 11 H 4.559625 2.174802 2.625232 2.402587 1.105759 12 H 3.307644 2.172318 2.406127 3.068730 1.106776 13 C 3.293494 2.562426 3.502102 2.991866 1.538781 14 H 4.046413 3.506563 4.331458 3.922669 2.168881 15 H 3.956063 2.801742 3.859397 2.814263 2.167460 16 C 2.146248 3.127650 4.013797 3.763202 2.591272 17 H 2.222996 3.792003 4.499794 4.590561 3.026611 18 H 2.862112 3.987969 4.961688 4.427263 3.509579 19 C 3.567873 4.233178 5.126391 4.255437 4.803418 20 H 3.991317 5.196137 6.104690 5.288257 5.587164 21 H 3.794982 3.871302 4.889803 3.770312 4.224257 22 C 4.730935 4.830864 5.592873 4.590559 5.726883 23 H 5.022573 5.588907 6.248651 5.461215 6.545725 24 H 5.643529 5.541342 6.375885 5.151209 6.321549 25 C 4.943291 4.183109 4.764125 3.756546 5.367528 26 H 5.147153 3.753921 4.419600 3.093670 4.848052 27 H 5.967030 5.122492 5.592762 4.601751 6.375967 28 C 4.114914 3.526725 3.843611 3.411632 4.895393 29 H 4.680591 3.402304 3.461782 3.164668 4.906250 30 H 4.430404 4.444838 4.645344 4.459365 5.795806 11 12 13 14 15 11 H 0.000000 12 H 1.771495 0.000000 13 C 2.173024 2.174164 0.000000 14 H 2.457407 2.512927 1.106558 0.000000 15 H 2.505673 3.083342 1.107535 1.771559 0.000000 16 C 3.529911 2.842762 1.542404 2.170640 2.170297 17 H 3.945905 2.877279 2.169763 2.363916 3.046404 18 H 4.327869 3.890180 2.177799 2.611267 2.377168 19 C 5.611578 5.454762 4.083537 5.003291 3.723808 20 H 6.421036 6.164786 4.657382 5.438297 4.338438 21 H 4.904814 5.008858 3.357741 4.223713 2.796262 22 C 6.422102 6.465807 5.260336 6.247664 4.751778 23 H 7.321072 7.178766 6.108025 7.097784 5.711861 24 H 6.905989 7.155463 5.717796 6.624685 5.035957 25 C 5.941624 6.144452 5.304054 6.368708 4.801651 26 H 5.257537 5.750087 4.813894 5.836549 4.170676 27 H 6.882326 7.160254 6.374822 7.433025 5.824729 28 C 5.592633 5.459874 5.140206 6.246474 4.944983 29 H 5.459948 5.458558 5.447551 6.539912 5.270927 30 H 6.566450 6.238731 6.013177 7.110389 5.898236 16 17 18 19 20 16 C 0.000000 17 H 1.108836 0.000000 18 H 1.105533 1.765372 0.000000 19 C 3.329001 4.266783 2.988534 0.000000 20 H 3.692148 4.486159 3.078813 1.104027 0.000000 21 H 2.928996 3.977270 2.523741 1.106964 1.770618 22 C 4.736307 5.714246 4.491449 1.549075 2.179865 23 H 5.384123 6.259799 5.133820 2.175531 2.456803 24 H 5.322428 6.339530 4.911591 2.172673 2.513062 25 C 5.098920 6.105654 5.149911 2.606796 3.539169 26 H 4.919816 5.984200 4.996304 2.904092 3.903036 27 H 6.202174 7.206022 6.224651 3.546471 4.347646 28 C 4.829093 5.686480 5.162801 3.060657 4.037744 29 H 5.386206 6.217104 5.861871 4.044738 5.073076 30 H 5.490235 6.251156 5.786370 3.512532 4.306764 21 22 23 24 25 21 H 0.000000 22 C 2.182214 0.000000 23 H 3.083463 1.107021 0.000000 24 H 2.460321 1.106241 1.770943 0.000000 25 C 2.926277 1.541658 2.168275 2.169101 0.000000 26 H 2.790578 2.180164 3.083720 2.482103 1.106942 27 H 3.911264 2.180328 2.473492 2.501659 1.103998 28 C 3.524838 2.547559 2.831962 3.497015 1.543882 29 H 4.330887 3.512048 3.858216 4.342082 2.200340 30 H 4.224516 2.879585 2.720162 3.874194 2.196852 26 27 28 29 30 26 H 0.000000 27 H 1.771809 0.000000 28 C 2.174798 2.185450 0.000000 29 H 2.479229 2.574620 1.105351 0.000000 30 H 3.096996 2.498098 1.107745 1.773114 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6907515 0.7210811 0.6163638 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1426747101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000036 -0.000259 0.000009 Rot= 1.000000 0.000099 0.000029 0.000022 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) = 0.173554171200E-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=8.09D-03 Max=7.76D-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=1.50D-04 Max=2.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.04D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=9.59D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.90D-08 Max=2.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.10D-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 0.000279295 0.001503673 -0.000437950 2 6 -0.000016449 0.001061351 -0.000233170 3 6 0.000526912 0.001435014 -0.000597276 4 6 0.000336583 0.001586397 0.000868637 5 1 -0.000026840 0.000199336 -0.000054688 6 1 0.000118684 0.000058711 0.000032332 7 6 0.002644969 0.000906443 -0.003009226 8 1 0.000392144 -0.000130987 -0.000423407 9 1 0.000334298 0.000356824 -0.000367293 10 6 0.001174270 -0.001474735 -0.001549121 11 1 0.000223848 -0.000107799 -0.000252357 12 1 0.000070201 -0.000414310 -0.000102489 13 6 -0.002130748 0.000237888 0.001350925 14 1 -0.000286715 -0.000075423 0.000280156 15 1 -0.000249383 0.000281143 0.000017474 16 6 -0.002962537 -0.000234577 0.002472200 17 1 -0.000283366 -0.000312860 0.000418967 18 1 -0.000519318 0.000200116 0.000288999 19 6 0.001639651 0.000107341 -0.000328488 20 1 0.000350528 -0.000014224 -0.000003360 21 1 0.000094827 0.000166283 -0.000034896 22 6 0.000271039 -0.002384980 -0.000938564 23 1 0.000134738 -0.000218365 -0.000181511 24 1 -0.000044173 -0.000324500 -0.000144210 25 6 -0.001157005 -0.002201663 0.000693790 26 1 -0.000187023 -0.000207842 0.000139550 27 1 -0.000143980 -0.000285991 0.000030906 28 6 -0.000467306 0.000203846 0.001696782 29 1 -0.000134501 0.000028624 0.000286746 30 1 0.000017357 0.000055266 0.000080542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009226 RMS 0.000919491 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 = 0.000000013 at pt 17 Maximum DWI gradient std dev = 0.003647096 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 7.84675 # 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 -0.724252 -1.037600 -0.761083 2 6 0 0.848388 -0.824922 -0.896705 3 6 0 0.532796 0.653268 -0.648252 4 6 0 -0.794710 0.496918 -0.792277 5 1 0 -1.165269 -1.582491 -1.604602 6 1 0 1.128631 -1.005417 -1.957066 7 6 0 1.442701 1.664947 -0.090280 8 1 0 1.620953 2.497753 -0.798207 9 1 0 0.963287 2.124747 0.802061 10 6 0 2.773686 1.002163 0.311398 11 1 0 3.308392 1.653043 1.027668 12 1 0 3.423520 0.919493 -0.580705 13 6 0 2.578308 -0.391621 0.933587 14 1 0 3.559287 -0.778858 1.268415 15 1 0 1.955750 -0.293776 1.844341 16 6 0 1.926478 -1.424774 -0.007894 17 1 0 2.712927 -1.866860 -0.652353 18 1 0 1.520393 -2.263404 0.587184 19 6 0 -1.336931 -1.462975 0.578857 20 1 0 -1.518431 -2.551842 0.591812 21 1 0 -0.622632 -1.255046 1.398644 22 6 0 -2.665651 -0.716419 0.853809 23 1 0 -3.431749 -1.074341 0.139342 24 1 0 -3.027065 -0.994868 1.861558 25 6 0 -2.578626 0.819965 0.761057 26 1 0 -1.917398 1.205141 1.560911 27 1 0 -3.574280 1.263751 0.935881 28 6 0 -2.029558 1.270305 -0.609954 29 1 0 -1.851337 2.360974 -0.630808 30 1 0 -2.759086 1.055531 -1.415509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592740 0.000000 3 C 2.109960 1.531787 0.000000 4 C 1.536452 2.111383 1.344417 0.000000 5 H 1.096780 2.264916 2.965914 2.262992 0.000000 6 H 2.205580 1.111522 2.195279 2.704253 2.391489 7 C 3.528374 2.683836 1.470631 2.619751 4.431764 8 H 4.242651 3.412731 2.146789 3.136687 5.006167 9 H 3.910453 3.405812 2.110445 2.877896 4.905751 10 C 4.188845 2.916252 2.462569 3.769193 5.085947 11 H 5.167341 3.986871 3.392963 4.635113 6.116468 12 H 4.589854 3.126363 2.903743 4.244619 5.325906 13 C 3.767772 2.555453 2.788930 3.891704 4.677066 14 H 4.747053 3.469702 3.858010 4.983105 5.587618 15 H 3.811026 3.003614 3.022368 3.891270 4.826671 16 C 2.782727 1.520554 2.582763 3.422429 3.483282 17 H 3.537470 2.149848 3.332272 4.232085 4.003505 18 H 2.891167 2.173188 3.317924 3.857718 3.532753 19 C 1.533545 2.712934 3.078986 2.452589 2.193455 20 H 2.180361 3.286300 4.002251 3.425553 2.426643 21 H 2.173024 2.759988 3.027616 2.810538 3.069391 22 C 2.545598 3.927409 3.789761 2.771680 3.007493 23 H 2.853534 4.410802 4.395742 3.207919 2.904563 24 H 3.490418 4.759835 4.657048 3.775139 3.978171 25 C 3.034166 4.147077 3.419778 2.387375 3.655915 26 H 3.441677 4.220261 3.344908 2.701758 4.284514 27 H 4.037148 5.223114 4.444124 3.361633 4.512038 28 C 2.655766 3.571383 2.635879 1.468407 3.142414 29 H 3.582959 4.184394 2.932687 2.148776 4.119451 30 H 2.991659 4.101114 3.403967 2.135239 3.087908 6 7 8 9 10 6 H 0.000000 7 C 3.273282 0.000000 8 H 3.722572 1.107475 0.000000 9 H 4.175889 1.112441 1.769892 0.000000 10 C 3.447102 1.540178 2.190161 2.185976 0.000000 11 H 4.552737 2.175030 2.625796 2.402691 1.105712 12 H 3.296387 2.172525 2.405714 3.068782 1.106782 13 C 3.291533 2.562690 3.502017 2.992941 1.538807 14 H 4.045139 3.506874 4.331771 3.922705 2.169121 15 H 3.954903 2.800460 3.858470 2.814353 2.167578 16 C 2.147485 3.128451 4.012999 3.766014 2.590315 17 H 2.225838 3.795137 4.501504 4.594506 3.027177 18 H 2.865173 3.987096 4.959641 4.428589 3.508665 19 C 3.566407 4.237687 5.131545 4.267618 4.800584 20 H 3.986872 5.197582 6.106251 5.298454 5.579593 21 H 3.793419 3.874126 4.893193 3.780747 4.220436 22 C 4.730868 4.841566 5.606696 4.609131 5.730107 23 H 5.019635 5.596131 6.258487 5.476285 6.545907 24 H 5.643740 5.555456 6.393499 5.174692 6.327704 25 C 4.946106 4.196407 4.783591 3.774822 5.374256 26 H 5.151798 3.772018 4.444797 3.117671 4.858884 27 H 5.969559 5.136542 5.614292 4.620469 6.383971 28 C 4.119197 3.533042 3.855944 3.417745 4.898157 29 H 4.687404 3.409884 3.479013 3.167180 4.911717 30 H 4.433411 4.447768 4.652506 4.462836 5.796260 11 12 13 14 15 11 H 0.000000 12 H 1.771501 0.000000 13 C 2.173137 2.174048 0.000000 14 H 2.456633 2.514373 1.106517 0.000000 15 H 2.507330 3.083379 1.107531 1.771532 0.000000 16 C 3.529169 2.839865 1.542296 2.170769 2.170435 17 H 3.945475 2.876428 2.170175 2.364196 3.046538 18 H 4.327762 3.888019 2.177786 2.612478 2.376850 19 C 5.611597 5.448177 4.074645 4.991638 3.716210 20 H 6.416327 6.152060 4.643990 5.420746 4.328698 21 H 4.903831 5.001779 3.347805 4.210957 2.787604 22 C 6.429134 6.466223 5.254614 6.239042 4.745221 23 H 7.325111 7.175552 6.100632 7.087785 5.704511 24 H 6.916995 7.158175 5.713601 6.616533 5.031925 25 C 5.951645 6.151096 5.300158 6.362988 4.793171 26 H 5.271987 5.761382 4.811919 5.832314 4.162735 27 H 6.894284 7.168525 6.371389 7.427691 5.816564 28 C 5.596607 5.464429 5.135850 6.241997 4.934835 29 H 5.465759 5.468500 5.444802 6.537617 5.260036 30 H 6.568138 6.240194 6.008352 7.105651 5.888713 16 17 18 19 20 16 C 0.000000 17 H 1.108724 0.000000 18 H 1.105587 1.765173 0.000000 19 C 3.315958 4.252100 2.967331 0.000000 20 H 3.673872 4.463355 3.052486 1.103966 0.000000 21 H 2.916354 3.963188 2.503559 1.107027 1.770625 22 C 4.725670 5.702731 4.470706 1.548690 2.180260 23 H 5.371692 6.245951 5.112547 2.175424 2.459374 24 H 5.311992 6.326739 4.890049 2.172786 2.512448 25 C 5.091768 6.100597 5.132187 2.605152 3.538607 26 H 4.914569 5.981274 4.979694 2.901760 3.900416 27 H 6.194935 7.200846 6.206295 3.545170 4.347833 28 C 4.824536 5.686367 5.149989 3.060036 4.039096 29 H 5.384403 6.221539 5.851234 4.043573 5.073597 30 H 5.485236 6.250257 5.774085 3.513246 4.310650 21 22 23 24 25 21 H 0.000000 22 C 2.181947 0.000000 23 H 3.083769 1.107013 0.000000 24 H 2.462372 1.106214 1.770907 0.000000 25 C 2.922002 1.541639 2.168581 2.169290 0.000000 26 H 2.784828 2.179969 3.083854 2.482295 1.106954 27 H 3.907776 2.180233 2.474160 2.501536 1.104010 28 C 3.520129 2.548389 2.832834 3.497770 1.544005 29 H 4.324811 3.512484 3.859044 4.342338 2.200215 30 H 4.221690 2.880685 2.721469 3.874935 2.196702 26 27 28 29 30 26 H 0.000000 27 H 1.771822 0.000000 28 C 2.174736 2.185363 0.000000 29 H 2.478698 2.574285 1.105331 0.000000 30 H 3.096756 2.497385 1.107817 1.773117 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6913933 0.7214639 0.6164848 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1900545678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000038 -0.000252 0.000004 Rot= 1.000000 0.000097 0.000029 0.000022 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) = 0.168336872728E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.77D-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=1.50D-04 Max=2.67D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=9.53D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.90D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-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 0.000246108 0.001428098 -0.000411052 2 6 -0.000013411 0.000969600 -0.000196737 3 6 0.000527641 0.001332433 -0.000581328 4 6 0.000341418 0.001503226 0.000874069 5 1 -0.000025478 0.000193661 -0.000054844 6 1 0.000111769 0.000047575 0.000033981 7 6 0.002559707 0.000832506 -0.002954979 8 1 0.000375456 -0.000135892 -0.000413998 9 1 0.000325031 0.000341216 -0.000363524 10 6 0.001140302 -0.001394291 -0.001495332 11 1 0.000213763 -0.000101027 -0.000243875 12 1 0.000067931 -0.000397064 -0.000094934 13 6 -0.002040165 0.000304046 0.001310829 14 1 -0.000277916 -0.000062420 0.000275479 15 1 -0.000241217 0.000277275 0.000011863 16 6 -0.002774905 -0.000163790 0.002360980 17 1 -0.000266032 -0.000283009 0.000398100 18 1 -0.000481366 0.000192422 0.000271778 19 6 0.001465320 0.000049604 -0.000367671 20 1 0.000319975 -0.000016222 -0.000016006 21 1 0.000080187 0.000144190 -0.000033947 22 6 0.000206292 -0.002284927 -0.000913404 23 1 0.000121567 -0.000205663 -0.000172695 24 1 -0.000043667 -0.000311181 -0.000139045 25 6 -0.001136162 -0.002117893 0.000675807 26 1 -0.000187187 -0.000202644 0.000139189 27 1 -0.000140724 -0.000274657 0.000024436 28 6 -0.000381517 0.000237986 0.001706145 29 1 -0.000116089 0.000028709 0.000290016 30 1 0.000023368 0.000068135 0.000080700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954979 RMS 0.000880978 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003753005 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.02512 # 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 -0.723594 -1.033690 -0.762196 2 6 0 0.848317 -0.822297 -0.897219 3 6 0 0.534260 0.656838 -0.649872 4 6 0 -0.793743 0.501021 -0.789815 5 1 0 -1.166118 -1.576138 -1.606497 6 1 0 1.132258 -1.003994 -1.956064 7 6 0 1.449780 1.667161 -0.098504 8 1 0 1.633408 2.493719 -0.812368 9 1 0 0.973632 2.136262 0.790588 10 6 0 2.776834 0.998375 0.307276 11 1 0 3.315479 1.650019 1.019816 12 1 0 3.426190 0.906482 -0.584278 13 6 0 2.572698 -0.390700 0.937195 14 1 0 3.550490 -0.780961 1.277641 15 1 0 1.947449 -0.284571 1.845170 16 6 0 1.918937 -1.425098 -0.001404 17 1 0 2.705001 -1.876203 -0.639868 18 1 0 1.504592 -2.257724 0.596496 19 6 0 -1.333045 -1.462906 0.577768 20 1 0 -1.508273 -2.552738 0.591089 21 1 0 -0.620039 -1.250553 1.397630 22 6 0 -2.665167 -0.722692 0.851269 23 1 0 -3.428021 -1.081083 0.133586 24 1 0 -3.028623 -1.005091 1.857157 25 6 0 -2.581783 0.814133 0.762936 26 1 0 -1.923568 1.198516 1.565666 27 1 0 -3.579034 1.254800 0.936646 28 6 0 -2.030511 1.271011 -0.605160 29 1 0 -1.854888 2.362169 -0.621077 30 1 0 -2.758253 1.057974 -1.412889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591798 0.000000 3 C 2.110142 1.532205 0.000000 4 C 1.536562 2.111651 1.344417 0.000000 5 H 1.096778 2.264796 2.965232 2.262791 0.000000 6 H 2.206895 1.111211 2.195928 2.708263 2.394175 7 C 3.529679 2.682742 1.470693 2.621296 4.431248 8 H 4.242710 3.408743 2.146780 3.140449 5.003172 9 H 3.916671 3.408441 2.111083 2.880157 4.909833 10 C 4.186413 2.912873 2.462096 3.768288 5.083061 11 H 5.166427 3.984251 3.392557 4.634724 6.114763 12 H 4.584389 3.119621 2.903426 4.244347 5.319551 13 C 3.763895 2.554376 2.787713 3.887243 4.674867 14 H 4.742636 3.468928 3.857488 4.978978 5.585423 15 H 3.807099 3.002987 3.018044 3.882582 4.824567 16 C 2.777584 1.520552 2.583079 3.419088 3.480905 17 H 3.532712 2.150400 3.335942 4.232599 4.001246 18 H 2.882553 2.173092 3.315064 3.849010 3.528516 19 C 1.533350 2.710038 3.080137 2.453190 2.193559 20 H 2.180507 3.280702 4.001663 3.426791 2.429033 21 H 2.173155 2.757862 3.027014 2.807687 3.070666 22 C 2.543559 3.925774 3.793792 2.773600 3.002688 23 H 2.849315 4.406427 4.397027 3.208605 2.896407 24 H 3.489267 4.759271 4.662761 3.777502 3.973905 25 C 3.032053 4.147240 3.424981 2.388757 3.651262 26 H 3.441165 4.222893 3.353050 2.703940 4.281945 27 H 4.034450 5.222914 4.449021 3.362543 4.505991 28 C 2.654117 3.571398 2.637661 1.468528 3.139444 29 H 3.582122 4.186215 2.935475 2.149040 4.117733 30 H 2.989699 4.099840 3.403491 2.134881 3.083979 6 7 8 9 10 6 H 0.000000 7 C 3.269009 0.000000 8 H 3.713918 1.107484 0.000000 9 H 4.174981 1.112321 1.769901 0.000000 10 C 3.440468 1.540456 2.190224 2.186302 0.000000 11 H 4.545998 2.175262 2.626422 2.402754 1.105664 12 H 3.285398 2.172742 2.405288 3.068820 1.106786 13 C 3.289673 2.562891 3.501872 2.994001 1.538830 14 H 4.044062 3.507144 4.332075 3.922704 2.169375 15 H 3.953667 2.799071 3.857464 2.814409 2.167705 16 C 2.148694 3.129154 4.012022 3.768838 2.589303 17 H 2.228596 3.797905 4.502698 4.598230 3.027448 18 H 2.868106 3.986321 4.957591 4.430204 3.507767 19 C 3.564916 4.242497 5.136848 4.280194 4.798143 20 H 3.982336 5.199343 6.107912 5.309085 5.572531 21 H 3.791913 3.877580 4.897111 3.791939 4.217262 22 C 4.730823 4.852448 5.620564 4.627975 5.733530 23 H 5.016844 5.603539 6.268342 5.491585 6.546338 24 H 5.643898 5.569707 6.411129 5.198434 6.333983 25 C 4.949004 4.209898 4.803169 3.793385 5.381111 26 H 5.156714 3.790589 4.470423 3.142273 4.870049 27 H 5.972118 5.150781 5.635914 4.639512 6.392098 28 C 4.123553 3.539217 3.868107 3.423689 4.900759 29 H 4.694282 3.417155 3.496014 3.169284 4.916770 30 H 4.436533 4.450422 4.659257 4.465981 5.796526 11 12 13 14 15 11 H 0.000000 12 H 1.771503 0.000000 13 C 2.173265 2.173939 0.000000 14 H 2.455884 2.515881 1.106474 0.000000 15 H 2.509054 3.083423 1.107527 1.771506 0.000000 16 C 3.528394 2.836868 1.542191 2.170907 2.170587 17 H 3.944804 2.875159 2.170565 2.364582 3.046734 18 H 4.327698 3.885739 2.177776 2.613521 2.376687 19 C 5.611995 5.441936 4.066158 4.980340 3.708965 20 H 6.412142 6.139757 4.631256 5.403854 4.319643 21 H 4.903505 4.995271 3.338401 4.198599 2.779462 22 C 6.436326 6.466810 5.249079 6.230536 4.738778 23 H 7.329332 7.172583 6.093525 7.078033 5.697335 24 H 6.928086 7.160958 5.709519 6.608389 5.027980 25 C 5.961745 6.157861 5.296288 6.357203 4.784593 26 H 5.286721 5.772993 4.810092 5.828087 4.154809 27 H 6.906332 7.176886 6.368004 7.422312 5.808364 28 C 5.600339 5.468903 5.131245 6.237235 4.924238 29 H 5.471050 5.478153 5.441509 6.534716 5.248369 30 H 6.569535 6.241545 6.003382 7.100766 5.878861 16 17 18 19 20 16 C 0.000000 17 H 1.108616 0.000000 18 H 1.105637 1.764975 0.000000 19 C 3.303371 4.237838 2.946908 0.000000 20 H 3.656281 4.441243 3.027279 1.103910 0.000000 21 H 2.904163 3.949523 2.484002 1.107089 1.770637 22 C 4.715340 5.691465 4.450631 1.548311 2.180634 23 H 5.359713 6.232528 5.092095 2.175318 2.461810 24 H 5.301792 6.314144 4.869126 2.172881 2.511892 25 C 5.084767 6.095560 5.114926 2.603562 3.538047 26 H 4.909572 5.978455 4.963583 2.899624 3.897971 27 H 6.187849 7.195670 6.188439 3.543894 4.347966 28 C 4.819923 5.686056 5.137402 3.059424 4.040396 29 H 5.382299 6.225491 5.840548 4.042369 5.074032 30 H 5.480332 6.249328 5.762233 3.514082 4.314583 21 22 23 24 25 21 H 0.000000 22 C 2.181672 0.000000 23 H 3.084038 1.107005 0.000000 24 H 2.464283 1.106191 1.770872 0.000000 25 C 2.917911 1.541618 2.168880 2.169461 0.000000 26 H 2.779453 2.179764 3.083959 2.482337 1.106966 27 H 3.904478 2.180119 2.474684 2.501480 1.104025 28 C 3.515520 2.549279 2.833924 3.498553 1.544126 29 H 4.318772 3.512936 3.860084 4.342550 2.200065 30 H 4.219037 2.881987 2.723186 3.875892 2.196546 26 27 28 29 30 26 H 0.000000 27 H 1.771836 0.000000 28 C 2.174667 2.185258 0.000000 29 H 2.478034 2.573994 1.105316 0.000000 30 H 3.096488 2.496545 1.107889 1.773121 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6920592 0.7218094 0.6165702 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2339065582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000041 -0.000244 -0.000003 Rot= 1.000000 0.000095 0.000030 0.000022 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) = 0.163342287141E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=7.79D-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=1.50D-04 Max=2.65D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=9.46D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.89D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.23D-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 0.000216130 0.001352787 -0.000380960 2 6 -0.000010822 0.000882985 -0.000161511 3 6 0.000526814 0.001234805 -0.000562565 4 6 0.000345775 0.001420676 0.000879879 5 1 -0.000023984 0.000187844 -0.000054542 6 1 0.000104836 0.000037480 0.000035358 7 6 0.002473291 0.000764237 -0.002898528 8 1 0.000358973 -0.000140341 -0.000404412 9 1 0.000315624 0.000326277 -0.000359654 10 6 0.001104653 -0.001313928 -0.001440694 11 1 0.000203558 -0.000094405 -0.000235008 12 1 0.000065773 -0.000379576 -0.000087407 13 6 -0.001950614 0.000365211 0.001266937 14 1 -0.000269032 -0.000049876 0.000270059 15 1 -0.000232965 0.000272799 0.000006223 16 6 -0.002591595 -0.000099977 0.002249769 17 1 -0.000248759 -0.000254976 0.000377413 18 1 -0.000444933 0.000184342 0.000255256 19 6 0.001297028 -0.000007287 -0.000401032 20 1 0.000290296 -0.000018437 -0.000027620 21 1 0.000066135 0.000122847 -0.000032559 22 6 0.000141929 -0.002185058 -0.000893123 23 1 0.000109125 -0.000192770 -0.000165231 24 1 -0.000044278 -0.000298096 -0.000134762 25 6 -0.001109922 -0.002033449 0.000658035 26 1 -0.000186070 -0.000197808 0.000138289 27 1 -0.000136675 -0.000262821 0.000018881 28 6 -0.000300480 0.000268321 0.001710531 29 1 -0.000098712 0.000028516 0.000292043 30 1 0.000028903 0.000079678 0.000080935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898528 RMS 0.000843437 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003875769 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.20349 # 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 -0.722990 -1.029823 -0.763266 2 6 0 0.848252 -0.819801 -0.897654 3 6 0 0.535787 0.660289 -0.651508 4 6 0 -0.792723 0.505069 -0.787226 5 1 0 -1.166953 -1.569706 -1.608464 6 1 0 1.135809 -1.002843 -1.954969 7 6 0 1.456925 1.669282 -0.106931 8 1 0 1.645865 2.489373 -0.826856 9 1 0 0.984104 2.147808 0.778758 10 6 0 2.780018 0.994652 0.303128 11 1 0 3.322528 1.647090 1.011923 12 1 0 3.428915 0.893493 -0.587761 13 6 0 2.567095 -0.389566 0.940832 14 1 0 3.541622 -0.782741 1.287091 15 1 0 1.939050 -0.275111 1.845855 16 6 0 1.911587 -1.425263 0.005053 17 1 0 2.697275 -1.885005 -0.627504 18 1 0 1.489338 -2.252026 0.605634 19 6 0 -1.329468 -1.462999 0.576542 20 1 0 -1.498670 -2.553731 0.589945 21 1 0 -0.617827 -1.246589 1.396611 22 6 0 -2.664848 -0.728957 0.848667 23 1 0 -3.424540 -1.087676 0.127813 24 1 0 -3.030290 -1.015325 1.852691 25 6 0 -2.585001 0.808284 0.764848 26 1 0 -1.929948 1.191760 1.570610 27 1 0 -3.583853 1.245866 0.937270 28 6 0 -2.031274 1.271832 -0.600144 29 1 0 -1.858008 2.363421 -0.610855 30 1 0 -2.757204 1.060906 -1.410153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590902 0.000000 3 C 2.110328 1.532608 0.000000 4 C 1.536663 2.111937 1.344415 0.000000 5 H 1.096784 2.264654 2.964450 2.262559 0.000000 6 H 2.208170 1.110904 2.196598 2.712316 2.396687 7 C 3.531002 2.681653 1.470757 2.622806 4.430618 8 H 4.242672 3.404678 2.146758 3.144161 4.999898 9 H 3.922926 3.411087 2.111720 2.882362 4.913836 10 C 4.184108 2.909611 2.461647 3.767366 5.080226 11 H 5.165596 3.981718 3.392154 4.634268 6.113072 12 H 4.579111 3.113074 2.903212 4.244159 5.313302 13 C 3.760125 2.553342 2.786388 3.882646 4.672767 14 H 4.738347 3.468246 3.856884 4.974716 5.583389 15 H 3.803099 3.002228 3.013460 3.873549 4.822401 16 C 2.772667 1.520574 2.583297 3.415726 3.478751 17 H 3.528170 2.150937 3.339331 4.232973 3.999244 18 H 2.874380 2.173048 3.312287 3.840500 3.524723 19 C 1.533148 2.707290 3.081498 2.453824 2.193638 20 H 2.180631 3.275287 4.001267 3.428005 2.431325 21 H 2.173273 2.755937 3.026846 2.805003 3.071876 22 C 2.541587 3.924253 3.797972 2.775576 2.998006 23 H 2.845302 4.402283 4.398512 3.209454 2.888549 24 H 3.488133 4.758751 4.668575 3.779876 3.969755 25 C 3.029993 4.147505 3.430347 2.390216 3.646685 26 H 3.440808 4.225766 3.361564 2.706328 4.279529 27 H 4.031764 5.222785 4.454048 3.363491 4.499957 28 C 2.652514 3.571430 2.639399 1.468650 3.136574 29 H 3.581285 4.187959 2.938123 2.149281 4.116099 30 H 2.987915 4.098661 3.402914 2.134520 3.080315 6 7 8 9 10 6 H 0.000000 7 C 3.264753 0.000000 8 H 3.705181 1.107493 0.000000 9 H 4.174072 1.112201 1.769912 0.000000 10 C 3.434008 1.540730 2.190287 2.186619 0.000000 11 H 4.539420 2.175500 2.627117 2.402772 1.105614 12 H 3.274703 2.172968 2.404842 3.068840 1.106790 13 C 3.287910 2.563033 3.501668 2.995062 1.538851 14 H 4.043184 3.507375 4.332366 3.922680 2.169643 15 H 3.952348 2.797585 3.856386 2.814455 2.167840 16 C 2.149874 3.129771 4.010867 3.771694 2.588244 17 H 2.231267 3.800319 4.503375 4.601751 3.027433 18 H 2.870911 3.985657 4.955542 4.432130 3.506891 19 C 3.563408 4.247624 5.142313 4.293185 4.796111 20 H 3.977727 5.201443 6.109691 5.320177 5.566009 21 H 3.790480 3.881693 4.901584 3.803927 4.214762 22 C 4.730791 4.863510 5.634473 4.647098 5.737161 23 H 5.014176 5.611116 6.278191 5.507107 6.547012 24 H 5.644006 5.584114 6.428787 5.222461 6.340412 25 C 4.951970 4.223562 4.822842 3.812220 5.388074 26 H 5.161865 3.809603 4.496452 3.167453 4.881510 27 H 5.974692 5.165180 5.657597 4.658847 6.400321 28 C 4.127967 3.545245 3.880098 3.429462 4.903189 29 H 4.701204 3.424113 3.512784 3.170980 4.921400 30 H 4.439756 4.452796 4.665595 4.468789 5.796598 11 12 13 14 15 11 H 0.000000 12 H 1.771501 0.000000 13 C 2.173408 2.173837 0.000000 14 H 2.455158 2.517445 1.106429 0.000000 15 H 2.510839 3.083475 1.107523 1.771481 0.000000 16 C 3.527591 2.833785 1.542090 2.171053 2.170750 17 H 3.943902 2.873487 2.170936 2.365076 3.046994 18 H 4.327675 3.883354 2.177769 2.614394 2.376675 19 C 5.612779 5.436070 4.058099 4.969422 3.702087 20 H 6.408503 6.127922 4.619218 5.387668 4.311304 21 H 4.903852 4.989369 3.329557 4.186666 2.771860 22 C 6.443674 6.467582 5.243750 6.222169 4.732467 23 H 7.333725 7.169862 6.086711 7.068545 5.690345 24 H 6.939282 7.163847 5.705591 6.600305 5.024172 25 C 5.971896 6.164738 5.292439 6.351347 4.775914 26 H 5.301694 5.784889 4.808389 5.823841 4.146880 27 H 6.918429 7.185319 6.364654 7.416874 5.800117 28 C 5.603818 5.473295 5.126388 6.232183 4.913188 29 H 5.475810 5.487511 5.437666 6.531198 5.235926 30 H 6.570632 6.242790 5.998263 7.095729 5.868674 16 17 18 19 20 16 C 0.000000 17 H 1.108512 0.000000 18 H 1.105680 1.764779 0.000000 19 C 3.291270 4.224035 2.927299 0.000000 20 H 3.639421 4.419879 3.003242 1.103859 0.000000 21 H 2.892454 3.936308 2.465095 1.107150 1.770654 22 C 4.705346 5.680484 4.431261 1.547937 2.180987 23 H 5.348204 6.219555 5.072497 2.175213 2.464114 24 H 5.291876 6.301802 4.848878 2.172962 2.511389 25 C 5.077925 6.090558 5.098146 2.602028 3.537492 26 H 4.904810 5.975733 4.947966 2.897671 3.895691 27 H 6.180924 7.190511 6.171102 3.542644 4.348052 28 C 4.815261 5.685556 5.125055 3.058827 4.041647 29 H 5.379899 6.228965 5.829831 4.041133 5.074389 30 H 5.475532 6.248382 5.750829 3.515037 4.318552 21 22 23 24 25 21 H 0.000000 22 C 2.181395 0.000000 23 H 3.084273 1.106996 0.000000 24 H 2.466063 1.106172 1.770839 0.000000 25 C 2.914001 1.541595 2.169171 2.169616 0.000000 26 H 2.774434 2.179549 3.084039 2.482246 1.106977 27 H 3.901364 2.179988 2.475079 2.501482 1.104044 28 C 3.511027 2.550221 2.835205 3.499360 1.544245 29 H 4.312788 3.513403 3.861311 4.342721 2.199892 30 H 4.216562 2.883472 2.725267 3.877043 2.196384 26 27 28 29 30 26 H 0.000000 27 H 1.771849 0.000000 28 C 2.174592 2.185136 0.000000 29 H 2.477247 2.573744 1.105306 0.000000 30 H 3.096195 2.495587 1.107961 1.773126 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6927499 0.7221169 0.6166192 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2741300304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000043 -0.000237 -0.000010 Rot= 1.000000 0.000092 0.000031 0.000022 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) = 0.158564033496E-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=8.08D-03 Max=7.80D-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=1.49D-04 Max=2.64D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=9.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.89D-08 Max=2.14D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.32D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188904 0.001278079 -0.000348615 2 6 -0.000008733 0.000801148 -0.000127613 3 6 0.000524397 0.001141769 -0.000541578 4 6 0.000349452 0.001339109 0.000885354 5 1 -0.000022403 0.000181909 -0.000053846 6 1 0.000097930 0.000028327 0.000036486 7 6 0.002385874 0.000700833 -0.002839899 8 1 0.000342689 -0.000144366 -0.000394616 9 1 0.000306081 0.000311884 -0.000355659 10 6 0.001067689 -0.001233818 -0.001385288 11 1 0.000193267 -0.000087892 -0.000225805 12 1 0.000063749 -0.000361902 -0.000079936 13 6 -0.001861813 0.000421430 0.001219976 14 1 -0.000260034 -0.000037828 0.000263940 15 1 -0.000224586 0.000267747 0.000000645 16 6 -0.002412911 -0.000042653 0.002139271 17 1 -0.000231622 -0.000228699 0.000356987 18 1 -0.000410023 0.000175968 0.000239459 19 6 0.001135300 -0.000062524 -0.000429072 20 1 0.000261634 -0.000020777 -0.000038182 21 1 0.000052718 0.000102410 -0.000030849 22 6 0.000078325 -0.002085669 -0.000877155 23 1 0.000097405 -0.000179761 -0.000158966 24 1 -0.000045849 -0.000285275 -0.000131280 25 6 -0.001078939 -0.001948647 0.000640646 26 1 -0.000183776 -0.000193293 0.000136895 27 1 -0.000131936 -0.000250565 0.000014219 28 6 -0.000224357 0.000295035 0.001710300 29 1 -0.000082384 0.000028065 0.000292926 30 1 0.000033952 0.000089958 0.000081255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839899 RMS 0.000806908 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 = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.004017368 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.38187 # 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 -0.722438 -1.026008 -0.764283 2 6 0 0.848192 -0.817437 -0.898007 3 6 0 0.537373 0.663617 -0.653152 4 6 0 -0.791649 0.509055 -0.784502 5 1 0 -1.167770 -1.563200 -1.610493 6 1 0 1.139274 -1.001959 -1.953783 7 6 0 1.464129 1.671311 -0.115561 8 1 0 1.658314 2.484708 -0.841673 9 1 0 0.994693 2.159390 0.766559 10 6 0 2.783234 0.991005 0.298961 11 1 0 3.329523 1.644265 1.004006 12 1 0 3.431700 0.880550 -0.591139 13 6 0 2.561506 -0.388217 0.944487 14 1 0 3.532693 -0.784183 1.296750 15 1 0 1.930560 -0.265404 1.846387 16 6 0 1.904441 -1.425272 0.011469 17 1 0 2.689773 -1.893267 -0.615277 18 1 0 1.474651 -2.246328 0.614596 19 6 0 -1.326212 -1.463265 0.575181 20 1 0 -1.489648 -2.554830 0.588380 21 1 0 -0.616009 -1.243176 1.395599 22 6 0 -2.664709 -0.735207 0.845989 23 1 0 -3.421309 -1.094093 0.121987 24 1 0 -3.032105 -1.025567 1.848133 25 6 0 -2.588265 0.802427 0.766796 26 1 0 -1.936509 1.184860 1.575736 27 1 0 -3.588715 1.236975 0.937769 28 6 0 -2.031846 1.272767 -0.594906 29 1 0 -1.860691 2.364724 -0.600151 30 1 0 -2.755939 1.064321 -1.407295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590051 0.000000 3 C 2.110523 1.532998 0.000000 4 C 1.536755 2.112236 1.344411 0.000000 5 H 1.096799 2.264487 2.963567 2.262293 0.000000 6 H 2.209402 1.110603 2.197287 2.716402 2.399018 7 C 3.532343 2.680572 1.470825 2.624282 4.429873 8 H 4.242535 3.400534 2.146723 3.147823 4.996339 9 H 3.929221 3.413757 2.112358 2.884513 4.917754 10 C 4.181933 2.906472 2.461218 3.766424 5.077441 11 H 5.164842 3.979276 3.391746 4.633737 6.111390 12 H 4.574036 3.106742 2.903108 4.244063 5.307176 13 C 3.756456 2.552344 2.784945 3.877905 4.670761 14 H 4.734182 3.467652 3.856188 4.970312 5.581512 15 H 3.799016 3.001327 3.008612 3.864167 4.820160 16 C 2.767978 1.520616 2.583419 3.412344 3.476818 17 H 3.523852 2.151458 3.342442 4.233212 3.997504 18 H 2.866651 2.173051 3.309600 3.832196 3.521373 19 C 1.532939 2.704702 3.083079 2.454494 2.193687 20 H 2.180735 3.270073 4.001077 3.429198 2.433511 21 H 2.173380 2.754227 3.027132 2.802499 3.073019 22 C 2.539676 3.922850 3.802297 2.777597 2.993443 23 H 2.841481 4.398359 4.400176 3.210440 2.880970 24 H 3.487016 4.758288 4.674499 3.782258 3.965714 25 C 3.027984 4.147862 3.435860 2.391741 3.642184 26 H 3.440581 4.228849 3.370420 2.708901 4.277249 27 H 4.029096 5.222721 4.459189 3.364471 4.493951 28 C 2.650962 3.571475 2.641087 1.468772 3.133808 29 H 3.580450 4.189619 2.940626 2.149499 4.114550 30 H 2.986313 4.097578 3.402235 2.134158 3.076921 6 7 8 9 10 6 H 0.000000 7 C 3.260515 0.000000 8 H 3.696355 1.107502 0.000000 9 H 4.173163 1.112082 1.769925 0.000000 10 C 3.427734 1.541000 2.190352 2.186927 0.000000 11 H 4.533013 2.175743 2.627892 2.402741 1.105563 12 H 3.264331 2.173203 2.404368 3.068840 1.106792 13 C 3.286243 2.563122 3.501404 2.996141 1.538870 14 H 4.042504 3.507567 4.332644 3.922648 2.169922 15 H 3.950941 2.796008 3.855244 2.814516 2.167981 16 C 2.151021 3.130310 4.009536 3.774600 2.587146 17 H 2.233848 3.802385 4.503535 4.605083 3.027142 18 H 2.873587 3.985114 4.953499 4.434388 3.506043 19 C 3.561893 4.253081 5.147948 4.306606 4.794505 20 H 3.973063 5.203903 6.111601 5.331751 5.560056 21 H 3.789137 3.886490 4.906633 3.816740 4.212959 22 C 4.730767 4.874752 5.648414 4.666500 5.741004 23 H 5.011609 5.618843 6.288007 5.522835 6.547924 24 H 5.644069 5.598693 6.446481 5.246795 6.347020 25 C 4.954987 4.237382 4.842590 3.831310 5.395130 26 H 5.167216 3.829029 4.522856 3.193184 4.893231 27 H 5.977271 5.179709 5.679310 4.678439 6.408612 28 C 4.132423 3.551119 3.891911 3.435058 4.905444 29 H 4.708148 3.430754 3.529324 3.172267 4.925601 30 H 4.443067 4.454884 4.671516 4.471248 5.796475 11 12 13 14 15 11 H 0.000000 12 H 1.771494 0.000000 13 C 2.173564 2.173743 0.000000 14 H 2.454453 2.519060 1.106382 0.000000 15 H 2.512676 3.083531 1.107519 1.771457 0.000000 16 C 3.526762 2.830632 1.541992 2.171208 2.170922 17 H 3.942777 2.871428 2.171288 2.365676 3.047315 18 H 4.327691 3.880877 2.177764 2.615098 2.376809 19 C 5.613956 5.430608 4.050490 4.958908 3.695592 20 H 6.405432 6.116598 4.607914 5.372233 4.303706 21 H 4.904883 4.984103 3.321303 4.175185 2.764826 22 C 6.451176 6.468555 5.238647 6.213966 4.726310 23 H 7.338276 7.167392 6.080201 7.059338 5.683554 24 H 6.950602 7.166876 5.701866 6.592333 5.020548 25 C 5.982071 6.171715 5.288605 6.345416 4.767133 26 H 5.316862 5.797036 4.806786 5.819548 4.138931 27 H 6.930533 7.193804 6.361329 7.411369 5.791815 28 C 5.607031 5.477607 5.121277 6.226836 4.901688 29 H 5.480027 5.496567 5.433269 6.527054 5.222711 30 H 6.571420 6.243938 5.992993 7.090537 5.858148 16 17 18 19 20 16 C 0.000000 17 H 1.108412 0.000000 18 H 1.105718 1.764585 0.000000 19 C 3.279685 4.210728 2.908535 0.000000 20 H 3.623337 4.399320 2.980424 1.103812 0.000000 21 H 2.881257 3.923574 2.446863 1.107210 1.770674 22 C 4.695715 5.669822 4.412632 1.547571 2.181320 23 H 5.337182 6.207058 5.053784 2.175110 2.466290 24 H 5.282290 6.289768 4.829360 2.173029 2.510935 25 C 5.071249 6.085604 5.081865 2.600549 3.536943 26 H 4.900268 5.973098 4.932834 2.895883 3.893564 27 H 6.174168 7.185386 6.154308 3.541423 4.348096 28 C 4.810557 5.684881 5.112968 3.058250 4.042851 29 H 5.377208 6.231969 5.819099 4.039873 5.074672 30 H 5.470842 6.247432 5.739890 3.516109 4.322553 21 22 23 24 25 21 H 0.000000 22 C 2.181118 0.000000 23 H 3.084481 1.106988 0.000000 24 H 2.467724 1.106156 1.770806 0.000000 25 C 2.910271 1.541569 2.169455 2.169757 0.000000 26 H 2.769753 2.179327 3.084096 2.482039 1.106989 27 H 3.898427 2.179842 2.475359 2.501533 1.104067 28 C 3.506661 2.551207 2.836648 3.500185 1.544362 29 H 4.306877 3.513878 3.862697 4.342854 2.199700 30 H 4.214268 2.885120 2.727668 3.878364 2.196219 26 27 28 29 30 26 H 0.000000 27 H 1.771863 0.000000 28 C 2.174513 2.184998 0.000000 29 H 2.476350 2.573535 1.105302 0.000000 30 H 3.095880 2.494524 1.108033 1.773133 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6934661 0.7223857 0.6166309 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3106236868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000046 -0.000229 -0.000018 Rot= 1.000000 0.000090 0.000031 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) = 0.153995574476E-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=8.08D-03 Max=7.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.62D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=9.33D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.98D-07 Max=1.83D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.46D-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 0.000164090 0.001204285 -0.000314831 2 6 -0.000007141 0.000723823 -0.000095184 3 6 0.000520384 0.001053069 -0.000518947 4 6 0.000352292 0.001258834 0.000889891 5 1 -0.000020770 0.000175879 -0.000052813 6 1 0.000091098 0.000020028 0.000037381 7 6 0.002297594 0.000641644 -0.002779116 8 1 0.000326597 -0.000147981 -0.000384569 9 1 0.000296403 0.000297932 -0.000351509 10 6 0.001029701 -0.001154164 -0.001329228 11 1 0.000182924 -0.000081456 -0.000216319 12 1 0.000061870 -0.000344100 -0.000072556 13 6 -0.001773606 0.000472716 0.001170587 14 1 -0.000250901 -0.000026316 0.000257159 15 1 -0.000216045 0.000262151 -0.000004786 16 6 -0.002239265 0.000008603 0.002030157 17 1 -0.000214703 -0.000204137 0.000336911 18 1 -0.000376667 0.000167397 0.000224412 19 6 0.000980648 -0.000115448 -0.000452250 20 1 0.000234117 -0.000023160 -0.000047688 21 1 0.000039977 0.000083003 -0.000028917 22 6 0.000015924 -0.001987040 -0.000864918 23 1 0.000086406 -0.000166707 -0.000153758 24 1 -0.000048222 -0.000272740 -0.000128520 25 6 -0.001043837 -0.001863793 0.000623761 26 1 -0.000180417 -0.000189056 0.000135049 27 1 -0.000126613 -0.000237981 0.000010414 28 6 -0.000153249 0.000318307 0.001705770 29 1 -0.000067104 0.000027372 0.000292755 30 1 0.000038514 0.000099038 0.000081662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779116 RMS 0.000771436 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 = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.004179378 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.56024 # 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 -0.721938 -1.022250 -0.765238 2 6 0 0.848135 -0.815205 -0.898275 3 6 0 0.539018 0.666821 -0.654797 4 6 0 -0.790518 0.512971 -0.781639 5 1 0 -1.168564 -1.556628 -1.612577 6 1 0 1.142642 -1.001336 -1.952507 7 6 0 1.471385 1.673249 -0.124394 8 1 0 1.670743 2.479719 -0.856820 9 1 0 1.005390 2.171010 0.753984 10 6 0 2.786476 0.987444 0.294781 11 1 0 3.336445 1.641554 0.996085 12 1 0 3.434551 0.867683 -0.594402 13 6 0 2.555938 -0.386651 0.948150 14 1 0 3.523714 -0.785276 1.306596 15 1 0 1.921992 -0.255463 1.846755 16 6 0 1.897513 -1.425131 0.017834 17 1 0 2.682518 -1.900988 -0.603205 18 1 0 1.460546 -2.240644 0.623380 19 6 0 -1.323290 -1.463709 0.573691 20 1 0 -1.481232 -2.556047 0.586397 21 1 0 -0.614597 -1.240327 1.394604 22 6 0 -2.664760 -0.741434 0.843219 23 1 0 -3.418330 -1.100310 0.116072 24 1 0 -3.034109 -1.035813 1.843456 25 6 0 -2.591563 0.796570 0.768782 26 1 0 -1.943220 1.177803 1.581039 27 1 0 -3.593592 1.228155 0.938165 28 6 0 -2.032222 1.273815 -0.589446 29 1 0 -1.862930 2.366075 -0.588974 30 1 0 -2.754460 1.068217 -1.404305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589244 0.000000 3 C 2.110727 1.533374 0.000000 4 C 1.536840 2.112544 1.344405 0.000000 5 H 1.096822 2.264291 2.962584 2.261994 0.000000 6 H 2.210589 1.110308 2.197990 2.720508 2.401161 7 C 3.533704 2.679503 1.470895 2.625723 4.429009 8 H 4.242299 3.396311 2.146675 3.151437 4.992487 9 H 3.935557 3.416456 2.112996 2.886610 4.921583 10 C 4.179890 2.903462 2.460806 3.765461 5.074708 11 H 5.164164 3.976928 3.391330 4.633123 6.109713 12 H 4.569183 3.100645 2.903120 4.244065 5.301192 13 C 3.752887 2.551379 2.783382 3.873017 4.668843 14 H 4.730139 3.467142 3.855394 4.965760 5.579788 15 H 3.794843 3.000278 3.003497 3.854434 4.817836 16 C 2.763519 1.520677 2.583449 3.408945 3.475106 17 H 3.519766 2.151964 3.345280 4.233322 3.996030 18 H 2.859367 2.173098 3.307008 3.824103 3.518466 19 C 1.532724 2.702282 3.084888 2.455205 2.193705 20 H 2.180820 3.265077 4.001106 3.430376 2.435587 21 H 2.173475 2.752745 3.027885 2.800185 3.074095 22 C 2.537824 3.921566 3.806761 2.779655 2.988993 23 H 2.837839 4.394646 4.401999 3.211535 2.873656 24 H 3.485915 4.757897 4.680542 3.784648 3.961776 25 C 3.026024 4.148303 3.441504 2.393323 3.637765 26 H 3.440462 4.232109 3.379581 2.711636 4.275089 27 H 4.026450 5.222717 4.464425 3.365477 4.487990 28 C 2.649464 3.571531 2.642723 1.468894 3.131151 29 H 3.579620 4.191192 2.942983 2.149693 4.113089 30 H 2.984897 4.096589 3.401452 2.133795 3.073801 6 7 8 9 10 6 H 0.000000 7 C 3.256298 0.000000 8 H 3.687433 1.107513 0.000000 9 H 4.172255 1.111964 1.769938 0.000000 10 C 3.421658 1.541266 2.190418 2.187227 0.000000 11 H 4.526791 2.175989 2.628753 2.402655 1.105511 12 H 3.254309 2.173446 2.403859 3.068815 1.106793 13 C 3.284670 2.563161 3.501080 2.997254 1.538888 14 H 4.042021 3.507724 4.332904 3.922622 2.170213 15 H 3.949443 2.794353 3.854045 2.814619 2.168127 16 C 2.152133 3.130778 4.008029 3.777570 2.586015 17 H 2.236338 3.804113 4.503176 4.608241 3.026586 18 H 2.876132 3.984701 4.951464 4.436994 3.505227 19 C 3.560377 4.258877 5.153758 4.320468 4.793341 20 H 3.968358 5.206737 6.113653 5.343823 5.554700 21 H 3.787896 3.891992 4.912273 3.830402 4.211873 22 C 4.730745 4.886170 5.662380 4.686182 5.745066 23 H 5.009120 5.626701 6.297761 5.538752 6.549067 24 H 5.644092 5.613459 6.464216 5.271454 6.353832 25 C 4.958040 4.251338 4.862388 3.850634 5.402260 26 H 5.172730 3.848830 4.549601 3.219439 4.905173 27 H 5.979843 5.194336 5.701018 4.698248 6.416943 28 C 4.136908 3.556835 3.903542 3.440472 4.907516 29 H 4.715097 3.437077 3.545631 3.173145 4.929363 30 H 4.446457 4.456680 4.677018 4.473348 5.796153 11 12 13 14 15 11 H 0.000000 12 H 1.771483 0.000000 13 C 2.173731 2.173656 0.000000 14 H 2.453771 2.520717 1.106334 0.000000 15 H 2.514556 3.083592 1.107514 1.771436 0.000000 16 C 3.525913 2.827422 1.541899 2.171371 2.171099 17 H 3.941441 2.869001 2.171622 2.366382 3.047697 18 H 4.327744 3.878322 2.177762 2.615634 2.377082 19 C 5.615533 5.425577 4.043351 4.948825 3.689500 20 H 6.402945 6.105828 4.597378 5.357592 4.296873 21 H 4.906607 4.979503 3.313665 4.164185 2.758384 22 C 6.458828 6.469746 5.233792 6.205953 4.720333 23 H 7.342972 7.165176 6.074006 7.050431 5.676978 24 H 6.962061 7.170078 5.698387 6.584530 5.017160 25 C 5.992240 6.178784 5.284785 6.339407 4.758254 26 H 5.332176 5.809401 4.805257 5.815184 4.130947 27 H 6.942598 7.202326 6.358020 7.405788 5.783453 28 C 5.609966 5.481840 5.115912 6.221193 4.889742 29 H 5.483689 5.505317 5.428319 6.522279 5.208731 30 H 6.571888 6.244999 5.987572 7.085188 5.847284 16 17 18 19 20 16 C 0.000000 17 H 1.108315 0.000000 18 H 1.105751 1.764396 0.000000 19 C 3.268645 4.197952 2.890647 0.000000 20 H 3.608067 4.379620 2.958869 1.103770 0.000000 21 H 2.870600 3.911353 2.429329 1.107268 1.770698 22 C 4.686474 5.659514 4.394782 1.547213 2.181632 23 H 5.326664 6.195062 5.035986 2.175010 2.468345 24 H 5.273079 6.278097 4.810627 2.173085 2.510525 25 C 5.064749 6.080715 5.066102 2.599122 3.536401 26 H 4.895928 5.970539 4.918182 2.894244 3.891578 27 H 6.167590 7.180314 6.138075 3.540232 4.348102 28 C 4.805821 5.684042 5.101156 3.057697 4.044012 29 H 5.374234 6.234511 5.808369 4.038595 5.074886 30 H 5.466271 6.246493 5.729428 3.517296 4.326580 21 22 23 24 25 21 H 0.000000 22 C 2.180846 0.000000 23 H 3.084666 1.106979 0.000000 24 H 2.469278 1.106143 1.770775 0.000000 25 C 2.906715 1.541542 2.169730 2.169884 0.000000 26 H 2.765385 2.179098 3.084133 2.481733 1.107000 27 H 3.895658 2.179684 2.475541 2.501625 1.104092 28 C 3.502431 2.552227 2.838225 3.501025 1.544477 29 H 4.301052 3.514359 3.864219 4.342951 2.199490 30 H 4.212159 2.886910 2.730344 3.879833 2.196050 26 27 28 29 30 26 H 0.000000 27 H 1.771877 0.000000 28 C 2.174429 2.184847 0.000000 29 H 2.475357 2.573364 1.105302 0.000000 30 H 3.095545 2.493368 1.108104 1.773140 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6942087 0.7226149 0.6166049 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3432909043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000049 -0.000220 -0.000026 Rot= 1.000000 0.000087 0.000032 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) = 0.149630199255E-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=8.08D-03 Max=7.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.61D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=9.26D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.62D-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 0.000141437 0.001131684 -0.000280320 2 6 -0.000006024 0.000650816 -0.000064389 3 6 0.000514802 0.000968531 -0.000495230 4 6 0.000354173 0.001180140 0.000892989 5 1 -0.000019112 0.000169775 -0.000051492 6 1 0.000084387 0.000012513 0.000038058 7 6 0.002208574 0.000586154 -0.002716188 8 1 0.000310700 -0.000151186 -0.000374241 9 1 0.000286591 0.000284331 -0.000347169 10 6 0.000990914 -0.001075198 -0.001272679 11 1 0.000172566 -0.000075080 -0.000206605 12 1 0.000060140 -0.000326235 -0.000065303 13 6 -0.001685931 0.000519061 0.001119338 14 1 -0.000241624 -0.000015384 0.000249758 15 1 -0.000207322 0.000256044 -0.000009991 16 6 -0.002071154 0.000054157 0.001923075 17 1 -0.000198099 -0.000181265 0.000317280 18 1 -0.000344908 0.000158732 0.000210133 19 6 0.000833571 -0.000165514 -0.000470987 20 1 0.000207853 -0.000025514 -0.000056148 21 1 0.000027949 0.000064721 -0.000026850 22 6 -0.000044768 -0.001889435 -0.000855843 23 1 0.000076132 -0.000153679 -0.000149460 24 1 -0.000051238 -0.000260506 -0.000126400 25 6 -0.001005219 -0.001779191 0.000607452 26 1 -0.000176106 -0.000185047 0.000132795 27 1 -0.000120809 -0.000225161 0.000007419 28 6 -0.000087200 0.000338303 0.001697230 29 1 -0.000052865 0.000026458 0.000291618 30 1 0.000042592 0.000106979 0.000082150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716188 RMS 0.000737064 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 25 Maximum DWI gradient std dev = 0.004363443 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.73860 # 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 -0.721487 -1.018558 -0.766121 2 6 0 0.848082 -0.813109 -0.898454 3 6 0 0.540718 0.669896 -0.656440 4 6 0 -0.789332 0.516810 -0.778634 5 1 0 -1.169333 -1.549995 -1.614706 6 1 0 1.145905 -1.000971 -1.951143 7 6 0 1.478682 1.675096 -0.133426 8 1 0 1.683138 2.474399 -0.872292 9 1 0 1.016182 2.182668 0.741026 10 6 0 2.789740 0.983981 0.290595 11 1 0 3.343276 1.638969 0.988180 12 1 0 3.437473 0.854921 -0.597536 13 6 0 2.550402 -0.384865 0.951810 14 1 0 3.514701 -0.786005 1.316608 15 1 0 1.913360 -0.245301 1.846952 16 6 0 1.890815 -1.424843 0.024142 17 1 0 2.675530 -1.908170 -0.591305 18 1 0 1.447039 -2.234988 0.631986 19 6 0 -1.320712 -1.464339 0.572076 20 1 0 -1.473441 -2.557388 0.584001 21 1 0 -0.613603 -1.238056 1.393635 22 6 0 -2.665014 -0.747627 0.840346 23 1 0 -3.415604 -1.106299 0.110035 24 1 0 -3.036339 -1.046060 1.838636 25 6 0 -2.594882 0.790719 0.770808 26 1 0 -1.950048 1.170578 1.586510 27 1 0 -3.598461 1.219436 0.938475 28 6 0 -2.032400 1.274974 -0.583764 29 1 0 -1.864721 2.367469 -0.577335 30 1 0 -2.752770 1.072588 -1.401174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588480 0.000000 3 C 2.110941 1.533737 0.000000 4 C 1.536917 2.112857 1.344396 0.000000 5 H 1.096854 2.264063 2.961498 2.261659 0.000000 6 H 2.211728 1.110020 2.198705 2.724624 2.403111 7 C 3.535084 2.678449 1.470968 2.627129 4.428023 8 H 4.241962 3.392007 2.146612 3.155001 4.988338 9 H 3.941933 3.419186 2.113635 2.888655 4.925315 10 C 4.177982 2.900588 2.460411 3.764473 5.072029 11 H 5.163557 3.974678 3.390900 4.632421 6.108040 12 H 4.564570 3.094807 2.903256 4.244173 5.295369 13 C 3.749416 2.550444 2.781694 3.867982 4.667009 14 H 4.726217 3.466712 3.854496 4.961055 5.578213 15 H 3.790581 2.999080 2.998117 3.844355 4.815424 16 C 2.759295 1.520755 2.583387 3.405533 3.473614 17 H 3.515921 2.152456 3.347849 4.233307 3.994824 18 H 2.852527 2.173185 3.304514 3.816228 3.515998 19 C 1.532502 2.700042 3.086930 2.455959 2.193689 20 H 2.180885 3.260314 4.001362 3.431541 2.437547 21 H 2.173561 2.751504 3.029117 2.798069 3.075104 22 C 2.536027 3.920402 3.811360 2.781741 2.984650 23 H 2.834363 4.391131 4.403958 3.212713 2.866589 24 H 3.484832 4.757589 4.686710 3.787045 3.957933 25 C 3.024110 4.148819 3.447263 2.394955 3.633430 26 H 3.440429 4.235515 3.389015 2.714513 4.273034 27 H 4.023835 5.222767 4.469737 3.366505 4.482092 28 C 2.648025 3.571596 2.644303 1.469015 3.128606 29 H 3.578799 4.192671 2.945191 2.149865 4.111718 30 H 2.983672 4.095695 3.400567 2.133432 3.070963 6 7 8 9 10 6 H 0.000000 7 C 3.252103 0.000000 8 H 3.678415 1.107524 0.000000 9 H 4.171350 1.111846 1.769953 0.000000 10 C 3.415790 1.541528 2.190484 2.187521 0.000000 11 H 4.520768 2.176239 2.629707 2.402511 1.105457 12 H 3.244669 2.173695 2.403309 3.068764 1.106793 13 C 3.283190 2.563155 3.500698 2.998414 1.538905 14 H 4.041732 3.507848 4.333145 3.922615 2.170512 15 H 3.947854 2.792628 3.852799 2.814789 2.168277 16 C 2.153209 3.131183 4.006346 3.780614 2.584859 17 H 2.238732 3.805509 4.502300 4.611236 3.025778 18 H 2.878547 3.984422 4.949436 4.439956 3.504448 19 C 3.558868 4.265020 5.159745 4.334775 4.792632 20 H 3.963630 5.209957 6.115853 5.356399 5.549964 21 H 3.786769 3.898208 4.918512 3.844925 4.211519 22 C 4.730718 4.897758 5.676355 4.706134 5.749351 23 H 5.006687 5.634667 6.307419 5.554834 6.550433 24 H 5.644078 5.628422 6.481992 5.296447 6.360873 25 C 4.961115 4.265406 4.882213 3.870167 5.409447 26 H 5.178372 3.868967 4.576647 3.246181 4.917297 27 H 5.982400 5.209028 5.722682 4.718234 6.425286 28 C 4.141410 3.562387 3.914983 3.445697 4.909401 29 H 4.722034 3.443076 3.561704 3.173614 4.932682 30 H 4.449919 4.458181 4.682100 4.475075 5.795632 11 12 13 14 15 11 H 0.000000 12 H 1.771468 0.000000 13 C 2.173908 2.173577 0.000000 14 H 2.453111 2.522410 1.106283 0.000000 15 H 2.516470 3.083655 1.107511 1.771417 0.000000 16 C 3.525047 2.824174 1.541810 2.171540 2.171282 17 H 3.939905 2.866229 2.171939 2.367191 3.048136 18 H 4.327832 3.875705 2.177764 2.616005 2.377489 19 C 5.617512 5.421004 4.036705 4.939199 3.683828 20 H 6.401057 6.095651 4.587642 5.343788 4.290829 21 H 4.909028 4.975594 3.306671 4.153694 2.752563 22 C 6.466626 6.471168 5.229206 6.198159 4.714563 23 H 7.347795 7.163220 6.068137 7.041842 5.670632 24 H 6.973675 7.173486 5.695201 6.576949 5.014061 25 C 6.002374 6.185936 5.280976 6.333322 4.749282 26 H 5.347585 5.821948 4.803780 5.810727 4.122920 27 H 6.954580 7.210865 6.354721 7.400125 5.775029 28 C 5.612610 5.485996 5.110296 6.215254 4.877360 29 H 5.486782 5.513753 5.422816 6.516870 5.194000 30 H 6.572029 6.245985 5.982001 7.079682 5.836088 16 17 18 19 20 16 C 0.000000 17 H 1.108223 0.000000 18 H 1.105779 1.764212 0.000000 19 C 3.258174 4.185737 2.873662 0.000000 20 H 3.593650 4.360825 2.938613 1.103732 0.000000 21 H 2.860509 3.899672 2.412515 1.107324 1.770725 22 C 4.677648 5.649593 4.377743 1.546865 2.181924 23 H 5.316666 6.183591 5.019131 2.174914 2.470284 24 H 5.264287 6.266841 4.792727 2.173133 2.510154 25 C 5.058429 6.075903 5.050872 2.597747 3.535866 26 H 4.891772 5.968043 4.903998 2.892736 3.889718 27 H 6.161199 7.175313 6.122422 3.539073 4.348076 28 C 4.801060 5.683051 5.089634 3.057172 4.045134 29 H 5.370983 6.236599 5.797656 4.037306 5.075038 30 H 5.461829 6.245578 5.719458 3.518594 4.330627 21 22 23 24 25 21 H 0.000000 22 C 2.180582 0.000000 23 H 3.084834 1.106971 0.000000 24 H 2.470736 1.106132 1.770744 0.000000 25 C 2.903327 1.541514 2.169996 2.170000 0.000000 26 H 2.761304 2.178864 3.084153 2.481346 1.107010 27 H 3.893047 2.179516 2.475640 2.501748 1.104120 28 C 3.498344 2.553273 2.839907 3.501873 1.544589 29 H 4.295326 3.514841 3.865848 4.343015 2.199264 30 H 4.210234 2.888823 2.733249 3.881424 2.195879 26 27 28 29 30 26 H 0.000000 27 H 1.771892 0.000000 28 C 2.174343 2.184684 0.000000 29 H 2.474278 2.573230 1.105307 0.000000 30 H 3.095192 2.492131 1.108175 1.773149 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6949788 0.7228036 0.6165406 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3720457866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000051 -0.000212 -0.000035 Rot= 1.000000 0.000084 0.000033 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) = 0.145461031483E-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=8.08D-03 Max=7.83D-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=1.48D-04 Max=2.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=9.20D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.81D-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 0.000120761 0.001060546 -0.000245718 2 6 -0.000005307 0.000581981 -0.000035376 3 6 0.000507679 0.000888036 -0.000470943 4 6 0.000355011 0.001103287 0.000894236 5 1 -0.000017450 0.000163614 -0.000049932 6 1 0.000077842 0.000005719 0.000038533 7 6 0.002118954 0.000533966 -0.002651126 8 1 0.000295005 -0.000153970 -0.000363600 9 1 0.000276642 0.000271007 -0.000342602 10 6 0.000951511 -0.000997177 -0.001215833 11 1 0.000162231 -0.000068754 -0.000196724 12 1 0.000058551 -0.000308374 -0.000058216 13 6 -0.001598821 0.000560445 0.001066751 14 1 -0.000232192 -0.000005077 0.000241776 15 1 -0.000198413 0.000249461 -0.000014898 16 6 -0.001909139 0.000094347 0.001818587 17 1 -0.000181921 -0.000160071 0.000298197 18 1 -0.000314801 0.000150075 0.000196654 19 6 0.000694535 -0.000212280 -0.000485681 20 1 0.000182933 -0.000027774 -0.000063580 21 1 0.000016663 0.000047631 -0.000024722 22 6 -0.000103216 -0.001793109 -0.000849349 23 1 0.000066589 -0.000140748 -0.000145929 24 1 -0.000054736 -0.000248585 -0.000124838 25 6 -0.000963661 -0.001695138 0.000591747 26 1 -0.000170960 -0.000181219 0.000130170 27 1 -0.000114625 -0.000212203 0.000005179 28 6 -0.000026206 0.000355188 0.001684934 29 1 -0.000039657 0.000025337 0.000289594 30 1 0.000046197 0.000113839 0.000082711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651126 RMS 0.000703832 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 25 Maximum DWI gradient std dev = 0.004570696 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 8.91697 # 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 -0.721085 -1.014939 -0.766924 2 6 0 0.848030 -0.811151 -0.898542 3 6 0 0.542472 0.672839 -0.658075 4 6 0 -0.788091 0.520564 -0.775486 5 1 0 -1.170072 -1.543312 -1.616874 6 1 0 1.149054 -1.000861 -1.949693 7 6 0 1.486010 1.676851 -0.142654 8 1 0 1.695482 2.468744 -0.888083 9 1 0 1.027052 2.194357 0.727683 10 6 0 2.793021 0.980628 0.286409 11 1 0 3.349995 1.636522 0.980310 12 1 0 3.440473 0.842295 -0.600527 13 6 0 2.544909 -0.382858 0.955457 14 1 0 3.505672 -0.786363 1.326761 15 1 0 1.904684 -0.234933 1.846973 16 6 0 1.884360 -1.424413 0.030385 17 1 0 2.668829 -1.914818 -0.579591 18 1 0 1.434142 -2.229374 0.640416 19 6 0 -1.318487 -1.465158 0.570341 20 1 0 -1.466293 -2.558862 0.581199 21 1 0 -0.613035 -1.236370 1.392702 22 6 0 -2.665481 -0.753780 0.837354 23 1 0 -3.413132 -1.112034 0.103844 24 1 0 -3.038830 -1.056304 1.833647 25 6 0 -2.598209 0.784885 0.772877 26 1 0 -1.956960 1.163173 1.592141 27 1 0 -3.603296 1.210845 0.938723 28 6 0 -2.032379 1.276242 -0.577862 29 1 0 -1.866060 2.368899 -0.565244 30 1 0 -2.750871 1.077429 -1.397892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587758 0.000000 3 C 2.111165 1.534085 0.000000 4 C 1.536988 2.113173 1.344385 0.000000 5 H 1.096896 2.263802 2.960309 2.261289 0.000000 6 H 2.212817 1.109740 2.199430 2.728741 2.404864 7 C 3.536484 2.677413 1.471042 2.628500 4.426912 8 H 4.241524 3.387624 2.146535 3.158515 4.983887 9 H 3.948343 3.421949 2.114275 2.890647 4.928942 10 C 4.176211 2.897856 2.460032 3.763461 5.069405 11 H 5.163019 3.972533 3.390454 4.631623 6.106367 12 H 4.560216 3.089249 2.903521 4.244393 5.289727 13 C 3.746043 2.549538 2.779880 3.862799 4.665257 14 H 4.722418 3.466359 3.853491 4.956198 5.576786 15 H 3.786229 2.997732 2.992480 3.833941 4.812922 16 C 2.755306 1.520846 2.583235 3.402110 3.472341 17 H 3.512321 2.152933 3.350153 4.233174 3.993888 18 H 2.846131 2.173310 3.302119 3.808576 3.513968 19 C 1.532274 2.697988 3.089208 2.456758 2.193637 20 H 2.180933 3.255798 4.001853 3.432698 2.439388 21 H 2.173636 2.750513 3.030835 2.796158 3.076044 22 C 2.534283 3.919361 3.816086 2.783846 2.980410 23 H 2.831039 4.387802 4.406029 3.213944 2.859752 24 H 3.483766 4.757377 4.693009 3.789447 3.954178 25 C 3.022243 4.149402 3.453123 2.396627 3.629185 26 H 3.440458 4.239037 3.398686 2.717510 4.271069 27 H 4.021255 5.222865 4.475110 3.367548 4.476275 28 C 2.646648 3.571667 2.645825 1.469135 3.126180 29 H 3.577989 4.194054 2.947247 2.150014 4.110440 30 H 2.982642 4.094896 3.399578 2.133071 3.068413 6 7 8 9 10 6 H 0.000000 7 C 3.247934 0.000000 8 H 3.669300 1.107536 0.000000 9 H 4.170449 1.111729 1.769968 0.000000 10 C 3.410143 1.541785 2.190551 2.187808 0.000000 11 H 4.514958 2.176491 2.630760 2.402304 1.105403 12 H 3.235440 2.173949 2.402710 3.068682 1.106791 13 C 3.281803 2.563107 3.500257 2.999634 1.538921 14 H 4.041634 3.507939 4.333364 3.922644 2.170820 15 H 3.946175 2.790847 3.851516 2.815049 2.168431 16 C 2.154246 3.131527 4.004488 3.783740 2.583686 17 H 2.241029 3.806582 4.500910 4.614078 3.024729 18 H 2.880830 3.984280 4.947416 4.443279 3.503710 19 C 3.557373 4.271509 5.165907 4.349524 4.792388 20 H 3.958891 5.213571 6.118205 5.369480 5.545867 21 H 3.785766 3.905146 4.925353 3.860313 4.211909 22 C 4.730683 4.909507 5.690325 4.726345 5.753864 23 H 5.004289 5.642715 6.316948 5.571053 6.552015 24 H 5.644033 5.643587 6.499807 5.321780 6.368164 25 C 4.964198 4.279562 4.902036 3.889881 5.416671 26 H 5.184106 3.889400 4.603951 3.273372 4.929562 27 H 5.984933 5.223751 5.744265 4.738350 6.433614 28 C 4.145918 3.567767 3.926226 3.450725 4.911094 29 H 4.728943 3.448751 3.577537 3.173677 4.935549 30 H 4.453447 4.459382 4.686760 4.476416 5.794910 11 12 13 14 15 11 H 0.000000 12 H 1.771448 0.000000 13 C 2.174093 2.173505 0.000000 14 H 2.452476 2.524127 1.106231 0.000000 15 H 2.518408 3.083720 1.107507 1.771400 0.000000 16 C 3.524169 2.820905 1.541726 2.171716 2.171467 17 H 3.938185 2.863136 2.172241 2.368099 3.048630 18 H 4.327953 3.873043 2.177768 2.616216 2.378021 19 C 5.619895 5.416915 4.030572 4.930054 3.678596 20 H 6.399779 6.086107 4.578733 5.330858 4.285593 21 H 4.912146 4.972397 3.300344 4.143742 2.747388 22 C 6.474560 6.472838 5.224911 6.190614 4.709027 23 H 7.352730 7.161525 6.062606 7.033593 5.664536 24 H 6.985455 7.177134 5.692353 6.569650 5.011302 25 C 6.012441 6.193159 5.277179 6.327161 4.740227 26 H 5.363038 5.834642 4.802333 5.806157 4.114843 27 H 6.966433 7.219405 6.351425 7.394379 5.766545 28 C 5.614949 5.490076 5.104434 6.209020 4.864560 29 H 5.489293 5.521870 5.416765 6.510826 5.178537 30 H 6.571834 6.246905 5.976284 7.074021 5.824572 16 17 18 19 20 16 C 0.000000 17 H 1.108134 0.000000 18 H 1.105802 1.764034 0.000000 19 C 3.248298 4.174114 2.857604 0.000000 20 H 3.580118 4.342978 2.919690 1.103700 0.000000 21 H 2.851008 3.888555 2.396439 1.107377 1.770754 22 C 4.669261 5.640090 4.361544 1.546528 2.182198 23 H 5.307202 6.172665 5.003240 2.174822 2.472116 24 H 5.255954 6.256048 4.775706 2.173174 2.509816 25 C 5.052298 6.071183 5.036185 2.596421 3.535338 26 H 4.887783 5.965600 4.890268 2.891340 3.887968 27 H 6.155000 7.170398 6.107362 3.537945 4.348022 28 C 4.796284 5.681921 5.078416 3.056678 4.046220 29 H 5.367461 6.238242 5.786973 4.036011 5.075133 30 H 5.457522 6.244703 5.709989 3.520002 4.334692 21 22 23 24 25 21 H 0.000000 22 C 2.180330 0.000000 23 H 3.084989 1.106963 0.000000 24 H 2.472112 1.106123 1.770714 0.000000 25 C 2.900099 1.541484 2.170255 2.170105 0.000000 26 H 2.757484 2.178626 3.084158 2.480895 1.107021 27 H 3.890581 2.179340 2.475673 2.501894 1.104150 28 C 3.494406 2.554338 2.841665 3.502725 1.544698 29 H 4.289707 3.515321 3.867559 4.343050 2.199025 30 H 4.208494 2.890838 2.736339 3.883115 2.195706 26 27 28 29 30 26 H 0.000000 27 H 1.771906 0.000000 28 C 2.174256 2.184511 0.000000 29 H 2.473126 2.573130 1.105315 0.000000 30 H 3.094826 2.490823 1.108245 1.773158 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6957770 0.7229510 0.6164379 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3968201117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000053 -0.000203 -0.000044 Rot= 1.000000 0.000081 0.000034 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) = 0.141481060569E-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=8.08D-03 Max=7.83D-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=1.47D-04 Max=2.58D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=9.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.05D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.97D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.87D-08 Max=2.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.91D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101924 0.000991114 -0.000211592 2 6 -0.000004925 0.000517222 -0.000008298 3 6 0.000499083 0.000811521 -0.000446546 4 6 0.000354753 0.001028517 0.000893297 5 1 -0.000015799 0.000157415 -0.000048174 6 1 0.000071511 -0.000000408 0.000038820 7 6 0.002028876 0.000484777 -0.002583940 8 1 0.000279524 -0.000156316 -0.000352626 9 1 0.000266561 0.000257903 -0.000337768 10 6 0.000911640 -0.000920377 -0.001158920 11 1 0.000151961 -0.000062480 -0.000186740 12 1 0.000057088 -0.000290590 -0.000051341 13 6 -0.001512379 0.000596843 0.001013290 14 1 -0.000222609 0.000004563 0.000233257 15 1 -0.000189317 0.000242441 -0.000019440 16 6 -0.001753809 0.000129478 0.001717261 17 1 -0.000166277 -0.000140541 0.000279753 18 1 -0.000286398 0.000141530 0.000183985 19 6 0.000563974 -0.000255390 -0.000496708 20 1 0.000159437 -0.000029887 -0.000070018 21 1 0.000006145 0.000031785 -0.000022600 22 6 -0.000158873 -0.001698309 -0.000844860 23 1 0.000057783 -0.000127984 -0.000143025 24 1 -0.000058558 -0.000236979 -0.000123747 25 6 -0.000919713 -0.001611939 0.000576642 26 1 -0.000165098 -0.000177522 0.000127213 27 1 -0.000108154 -0.000199205 0.000003635 28 6 0.000029770 0.000369113 0.001669106 29 1 -0.000027461 0.000024029 0.000286758 30 1 0.000049340 0.000119673 0.000083328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583940 RMS 0.000671771 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 25 Maximum DWI gradient std dev = 0.004801810 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.09534 # 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 -0.720730 -1.011399 -0.767642 2 6 0 0.847980 -0.809333 -0.898538 3 6 0 0.544276 0.675645 -0.659699 4 6 0 -0.786795 0.524227 -0.772194 5 1 0 -1.170779 -1.536586 -1.619071 6 1 0 1.152083 -1.001003 -1.948159 7 6 0 1.493358 1.678513 -0.152072 8 1 0 1.707759 2.462752 -0.904181 9 1 0 1.037984 2.206068 0.713953 10 6 0 2.796312 0.977395 0.282232 11 1 0 3.356583 1.634228 0.972496 12 1 0 3.443555 0.829837 -0.603365 13 6 0 2.539469 -0.380632 0.959079 14 1 0 3.496645 -0.786340 1.337027 15 1 0 1.895983 -0.224377 1.846816 16 6 0 1.878155 -1.423845 0.036558 17 1 0 2.662431 -1.920941 -0.568074 18 1 0 1.421861 -2.223811 0.648675 19 6 0 -1.316621 -1.466169 0.568489 20 1 0 -1.459801 -2.560472 0.578000 21 1 0 -0.612899 -1.235273 1.391809 22 6 0 -2.666169 -0.759881 0.834233 23 1 0 -3.410910 -1.117491 0.097468 24 1 0 -3.041614 -1.066539 1.828464 25 6 0 -2.601531 0.779076 0.774991 26 1 0 -1.963924 1.155580 1.597925 27 1 0 -3.608074 1.202411 0.938930 28 6 0 -2.032158 1.277616 -0.571743 29 1 0 -1.866943 2.370362 -0.552715 30 1 0 -2.748768 1.082732 -1.394451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587078 0.000000 3 C 2.111400 1.534419 0.000000 4 C 1.537053 2.113489 1.344371 0.000000 5 H 1.096949 2.263504 2.959016 2.260883 0.000000 6 H 2.213856 1.109468 2.200161 2.732850 2.406416 7 C 3.537900 2.676397 1.471117 2.629834 4.425672 8 H 4.240982 3.383163 2.146442 3.161977 4.979131 9 H 3.954782 3.424744 2.114915 2.892585 4.932454 10 C 4.174581 2.895275 2.459666 3.762424 5.066840 11 H 5.162548 3.970497 3.389987 4.630727 6.104693 12 H 4.556140 3.083993 2.903923 4.244734 5.284287 13 C 3.742771 2.548659 2.777942 3.857475 4.663585 14 H 4.718743 3.466079 3.852376 4.951188 5.575503 15 H 3.781796 2.996240 2.986598 3.823208 4.810332 16 C 2.751555 1.520951 2.582996 3.398680 3.471285 17 H 3.508970 2.153395 3.352199 4.232927 3.993222 18 H 2.840175 2.173466 3.299825 3.801150 3.512369 19 C 1.532040 2.696127 3.091723 2.457605 2.193547 20 H 2.180964 3.251539 4.002584 3.433850 2.441106 21 H 2.173701 2.749778 3.033043 2.794457 3.076917 22 C 2.532587 3.918441 3.820932 2.785962 2.976267 23 H 2.827851 4.384648 4.408189 3.215203 2.853127 24 H 3.482716 4.757272 4.699443 3.791855 3.950502 25 C 3.020419 4.150044 3.459065 2.398332 3.625034 26 H 3.440528 4.242642 3.408558 2.720607 4.269180 27 H 4.018718 5.223008 4.480525 3.368604 4.470556 28 C 2.645338 3.571743 2.647285 1.469253 3.123876 29 H 3.577192 4.195338 2.949150 2.150140 4.109257 30 H 2.981814 4.094195 3.398487 2.132714 3.066158 6 7 8 9 10 6 H 0.000000 7 C 3.243794 0.000000 8 H 3.660090 1.107550 0.000000 9 H 4.169552 1.111612 1.769984 0.000000 10 C 3.404731 1.542036 2.190618 2.188090 0.000000 11 H 4.509377 2.176745 2.631917 2.402029 1.105349 12 H 3.226652 2.174209 2.402059 3.068568 1.106788 13 C 3.280508 2.563022 3.499759 3.000927 1.538937 14 H 4.041719 3.508001 4.333558 3.922721 2.171133 15 H 3.944410 2.789023 3.850204 2.815422 2.168587 16 C 2.155244 3.131816 4.002457 3.786955 2.582503 17 H 2.243227 3.807343 4.499014 4.616777 3.023458 18 H 2.882982 3.984274 4.945399 4.446960 3.503016 19 C 3.555896 4.278343 5.172238 4.364706 4.792616 20 H 3.954158 5.217581 6.120709 5.383059 5.542426 21 H 3.784895 3.912804 4.932789 3.876562 4.213049 22 C 4.730634 4.921405 5.704269 4.746796 5.758605 23 H 5.001907 5.650819 6.326311 5.587375 6.553800 24 H 5.643959 5.658958 6.517652 5.347450 6.375726 25 C 4.967277 4.293780 4.921825 3.909745 5.423915 26 H 5.189900 3.910083 4.631467 3.300967 4.941927 27 H 5.987437 5.238470 5.765726 4.758550 6.441898 28 C 4.150424 3.572969 3.937263 3.455548 4.912589 29 H 4.735809 3.454098 3.593127 3.173333 4.937960 30 H 4.457037 4.460279 4.690997 4.477359 5.793986 11 12 13 14 15 11 H 0.000000 12 H 1.771425 0.000000 13 C 2.174285 2.173439 0.000000 14 H 2.451866 2.525860 1.106178 0.000000 15 H 2.520357 3.083786 1.107505 1.771386 0.000000 16 C 3.523285 2.817634 1.541647 2.171898 2.171653 17 H 3.936297 2.859752 2.172526 2.369102 3.049175 18 H 4.328103 3.870351 2.177776 2.616272 2.378670 19 C 5.622679 5.413332 4.024970 4.921418 3.673826 20 H 6.399116 6.077230 4.570677 5.318837 4.281182 21 H 4.915958 4.969931 3.294706 4.134355 2.742887 22 C 6.482624 6.474768 5.220927 6.183347 4.703756 23 H 7.357757 7.160094 6.057421 7.025702 5.658709 24 H 6.997410 7.181048 5.689885 6.562687 5.008936 25 C 6.022409 6.200444 5.273395 6.320931 4.731105 26 H 5.378481 5.847445 4.800898 5.801460 4.106715 27 H 6.978111 7.227929 6.348127 7.388548 5.758005 28 C 5.616972 5.494082 5.098331 6.202498 4.851361 29 H 5.491210 5.529663 5.410171 6.504150 5.162367 30 H 6.571293 6.247770 5.970426 7.068209 5.812749 16 17 18 19 20 16 C 0.000000 17 H 1.108049 0.000000 18 H 1.105819 1.763865 0.000000 19 C 3.239034 4.163105 2.842488 0.000000 20 H 3.567497 4.326116 2.902122 1.103671 0.000000 21 H 2.842114 3.878023 2.381114 1.107427 1.770785 22 C 4.661332 5.631030 4.346207 1.546202 2.182455 23 H 5.298281 6.162301 4.988332 2.174738 2.473850 24 H 5.248116 6.245760 4.759600 2.173210 2.509508 25 C 5.046358 6.066565 5.022048 2.595142 3.534818 26 H 4.883940 5.963195 4.876976 2.890036 3.886313 27 H 6.149000 7.165585 6.092905 3.536849 4.347946 28 C 4.791500 5.680664 5.067510 3.056219 4.047273 29 H 5.363675 6.239451 5.776331 4.034714 5.075175 30 H 5.453360 6.243879 5.701029 3.521516 4.338771 21 22 23 24 25 21 H 0.000000 22 C 2.180093 0.000000 23 H 3.085135 1.106954 0.000000 24 H 2.473418 1.106116 1.770684 0.000000 25 C 2.897020 1.541452 2.170506 2.170201 0.000000 26 H 2.753894 2.178385 3.084151 2.480398 1.107031 27 H 3.888249 2.179159 2.475656 2.502055 1.104182 28 C 3.490622 2.555412 2.843473 3.503577 1.544804 29 H 4.284204 3.515793 3.869326 4.343058 2.198775 30 H 4.206938 2.892936 2.739568 3.884882 2.195533 26 27 28 29 30 26 H 0.000000 27 H 1.771919 0.000000 28 C 2.174168 2.184330 0.000000 29 H 2.471913 2.573062 1.105328 0.000000 30 H 3.094447 2.489457 1.108313 1.773168 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6966041 0.7230564 0.6162970 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4175699663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000055 -0.000193 -0.000053 Rot= 1.000000 0.000078 0.000035 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) = 0.137683195445E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=8.07D-03 Max=7.84D-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=1.47D-04 Max=2.56D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=9.06D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.87D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.51D-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 0.000084816 0.000923624 -0.000178452 2 6 -0.000004809 0.000456472 0.000016706 3 6 0.000489087 0.000738949 -0.000422436 4 6 0.000353365 0.000956047 0.000889912 5 1 -0.000014171 0.000151198 -0.000046258 6 1 0.000065440 -0.000005915 0.000038939 7 6 0.001938506 0.000438364 -0.002514648 8 1 0.000264276 -0.000158197 -0.000341309 9 1 0.000256350 0.000244980 -0.000332625 10 6 0.000871432 -0.000845094 -0.001102199 11 1 0.000141801 -0.000056272 -0.000176722 12 1 0.000055730 -0.000272960 -0.000044720 13 6 -0.001426773 0.000628254 0.000959390 14 1 -0.000212885 0.000013492 0.000224249 15 1 -0.000180048 0.000235024 -0.000023562 16 6 -0.001605736 0.000159828 0.001619601 17 1 -0.000151275 -0.000122664 0.000262035 18 1 -0.000259755 0.000133198 0.000172134 19 6 0.000442263 -0.000294564 -0.000504430 20 1 0.000137426 -0.000031804 -0.000075495 21 1 -0.000003579 0.000017218 -0.000020542 22 6 -0.000211199 -0.001605275 -0.000841808 23 1 0.000049722 -0.000115459 -0.000140607 24 1 -0.000062549 -0.000225686 -0.000123042 25 6 -0.000873888 -0.001529890 0.000562104 26 1 -0.000158634 -0.000173910 0.000123958 27 1 -0.000101488 -0.000186266 0.000002715 28 6 0.000080796 0.000380218 0.001649947 29 1 -0.000016261 0.000022549 0.000283179 30 1 0.000052039 0.000124537 0.000083983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514648 RMS 0.000640901 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 = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.005056836 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.27371 # 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 -0.720421 -1.007946 -0.768269 2 6 0 0.847930 -0.807656 -0.898440 3 6 0 0.546125 0.678312 -0.661309 4 6 0 -0.785447 0.527791 -0.768762 5 1 0 -1.171450 -1.529826 -1.621292 6 1 0 1.154987 -1.001392 -1.946543 7 6 0 1.500712 1.680078 -0.161672 8 1 0 1.719948 2.456422 -0.920569 9 1 0 1.048957 2.217791 0.699841 10 6 0 2.799608 0.974296 0.278072 11 1 0 3.363018 1.632100 0.964757 12 1 0 3.446723 0.817579 -0.606039 13 6 0 2.534096 -0.378187 0.962667 14 1 0 3.487644 -0.785931 1.347375 15 1 0 1.887283 -0.213650 1.846480 16 6 0 1.872210 -1.423145 0.042658 17 1 0 2.656347 -1.926551 -0.556763 18 1 0 1.410201 -2.218307 0.656768 19 6 0 -1.315120 -1.467374 0.566524 20 1 0 -1.453974 -2.562223 0.574413 21 1 0 -0.613198 -1.234766 1.390961 22 6 0 -2.667084 -0.765921 0.830971 23 1 0 -3.408937 -1.122643 0.090881 24 1 0 -3.044720 -1.076761 1.823065 25 6 0 -2.604834 0.773301 0.777152 26 1 0 -1.970905 1.147792 1.603852 27 1 0 -3.612771 1.194158 0.939117 28 6 0 -2.031737 1.279095 -0.565408 29 1 0 -1.867371 2.371849 -0.539761 30 1 0 -2.746466 1.088489 -1.390841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586438 0.000000 3 C 2.111645 1.534737 0.000000 4 C 1.537113 2.113801 1.344354 0.000000 5 H 1.097011 2.263170 2.957618 2.260441 0.000000 6 H 2.214843 1.109206 2.200896 2.736943 2.407767 7 C 3.539332 2.675402 1.471193 2.631131 4.424299 8 H 4.240335 3.378626 2.146334 3.165386 4.974070 9 H 3.961240 3.427571 2.115553 2.894466 4.935838 10 C 4.173094 2.892850 2.459315 3.761363 5.064337 11 H 5.162141 3.968575 3.389497 4.629725 6.103018 12 H 4.552357 3.079060 2.904465 4.245200 5.279069 13 C 3.739601 2.547807 2.775882 3.852014 4.661994 14 H 4.715194 3.465869 3.851150 4.946030 5.574362 15 H 3.777293 2.994609 2.980488 3.812179 4.807661 16 C 2.748041 1.521066 2.582672 3.395246 3.470443 17 H 3.505871 2.153843 3.353994 4.232574 3.992823 18 H 2.834652 2.173650 3.297629 3.793950 3.511194 19 C 1.531800 2.694463 3.094475 2.458500 2.193418 20 H 2.180979 3.247547 4.003557 3.435001 2.442700 21 H 2.173757 2.749305 3.035739 2.792970 3.077722 22 C 2.530937 3.917643 3.825888 2.788080 2.972216 23 H 2.824785 4.381654 4.410413 3.216460 2.846697 24 H 3.481682 4.757282 4.706014 3.794267 3.946898 25 C 3.018639 4.150737 3.465074 2.400061 3.620983 26 H 3.440621 4.246301 3.418597 2.723785 4.267355 27 H 4.016231 5.223191 4.485964 3.369666 4.464956 28 C 2.644098 3.571823 2.648680 1.469370 3.121702 29 H 3.576413 4.196518 2.950899 2.150244 4.108173 30 H 2.981190 4.093593 3.397295 2.132360 3.064206 6 7 8 9 10 6 H 0.000000 7 C 3.239687 0.000000 8 H 3.650792 1.107564 0.000000 9 H 4.168660 1.111495 1.770000 0.000000 10 C 3.399563 1.542282 2.190686 2.188366 0.000000 11 H 4.504037 2.177000 2.633180 2.401685 1.105294 12 H 3.218332 2.174471 2.401350 3.068419 1.106784 13 C 3.279303 2.562904 3.499203 3.002302 1.538953 14 H 4.041980 3.508037 4.333725 3.922861 2.171451 15 H 3.942564 2.787170 3.848876 2.815933 2.168745 16 C 2.156201 3.132054 4.000254 3.790258 2.581319 17 H 2.245325 3.807803 4.496626 4.619342 3.021984 18 H 2.885003 3.984400 4.943382 4.450991 3.502367 19 C 3.554444 4.285514 5.178731 4.380305 4.793322 20 H 3.949442 5.221983 6.123361 5.397122 5.539651 21 H 3.784161 3.921174 4.940811 3.893656 4.214940 22 C 4.730567 4.933434 5.718167 4.767462 5.763573 23 H 4.999520 5.658947 6.335472 5.603762 6.555778 24 H 5.643861 5.674530 6.535516 5.373444 6.383573 25 C 4.970343 4.308033 4.941548 3.929723 5.431158 26 H 5.195719 3.930970 4.659143 3.328919 4.954350 27 H 5.989907 5.253147 5.787023 4.778785 6.450110 28 C 4.154920 3.577986 3.948085 3.460156 4.913883 29 H 4.742620 3.459115 3.608466 3.172588 4.939909 30 H 4.460689 4.460869 4.694811 4.477891 5.792862 11 12 13 14 15 11 H 0.000000 12 H 1.771398 0.000000 13 C 2.174482 2.173381 0.000000 14 H 2.451286 2.527597 1.106124 0.000000 15 H 2.522305 3.083850 1.107503 1.771374 0.000000 16 C 3.522400 2.814382 1.541573 2.172085 2.171838 17 H 3.934261 2.856112 2.172797 2.370192 3.049764 18 H 4.328278 3.867649 2.177787 2.616182 2.379427 19 C 5.625860 5.410273 4.019915 4.913311 3.669536 20 H 6.399072 6.069049 4.563491 5.307755 4.277610 21 H 4.920454 4.968208 3.289775 4.125561 2.739084 22 C 6.490804 6.476967 5.217274 6.176387 4.698779 23 H 7.362856 7.158927 6.052592 7.018190 5.653172 24 H 7.009545 7.185256 5.687836 6.556115 5.007012 25 C 6.032246 6.207779 5.269624 6.314637 4.721933 26 H 5.393861 5.860320 4.799454 5.796622 4.098538 27 H 6.989569 7.236419 6.344824 7.382636 5.749420 28 C 5.618665 5.498015 5.091996 6.195695 4.837790 29 H 5.492519 5.537124 5.403045 6.496848 5.145520 30 H 6.570400 6.248591 5.964434 7.062252 5.800642 16 17 18 19 20 16 C 0.000000 17 H 1.107968 0.000000 18 H 1.105833 1.763706 0.000000 19 C 3.230397 4.152730 2.828324 0.000000 20 H 3.555807 4.310264 2.885924 1.103647 0.000000 21 H 2.833843 3.868090 2.366545 1.107473 1.770818 22 C 4.653878 5.622436 4.331746 1.545890 2.182695 23 H 5.289910 6.152510 4.974415 2.174660 2.475495 24 H 5.240805 6.236015 4.744439 2.173244 2.509223 25 C 5.040614 6.062058 5.008464 2.593906 3.534303 26 H 4.880224 5.960814 4.864100 2.888805 3.884735 27 H 6.143202 7.160888 6.079053 3.535785 4.347851 28 C 4.786716 5.679292 5.056923 3.055798 4.048299 29 H 5.359633 6.240237 5.765734 4.033421 5.075170 30 H 5.449348 6.243119 5.692581 3.523133 4.342863 21 22 23 24 25 21 H 0.000000 22 C 2.179875 0.000000 23 H 3.085278 1.106946 0.000000 24 H 2.474667 1.106110 1.770655 0.000000 25 C 2.894082 1.541420 2.170750 2.170290 0.000000 26 H 2.750504 2.178143 3.084135 2.479872 1.107042 27 H 3.886036 2.178974 2.475605 2.502223 1.104214 28 C 3.486994 2.556488 2.845302 3.504425 1.544907 29 H 4.278821 3.516255 3.871126 4.343041 2.198515 30 H 4.205565 2.895097 2.742895 3.886702 2.195359 26 27 28 29 30 26 H 0.000000 27 H 1.771932 0.000000 28 C 2.174081 2.184142 0.000000 29 H 2.470650 2.573025 1.105345 0.000000 30 H 3.094059 2.488043 1.108381 1.773178 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6974604 0.7231197 0.6161186 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4342820767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000057 -0.000184 -0.000062 Rot= 1.000000 0.000075 0.000036 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) = 0.134060336416E-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=8.07D-03 Max=7.85D-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=1.46D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.23D-06 Max=8.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.86D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.48D-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 0.000069355 0.000858284 -0.000146732 2 6 -0.000004862 0.000399668 0.000039548 3 6 0.000477772 0.000670308 -0.000398939 4 6 0.000350853 0.000886085 0.000883875 5 1 -0.000012580 0.000144979 -0.000044226 6 1 0.000059663 -0.000010838 0.000038901 7 6 0.001848030 0.000394565 -0.002443284 8 1 0.000249282 -0.000159588 -0.000329641 9 1 0.000246025 0.000232210 -0.000327133 10 6 0.000831005 -0.000771641 -0.001045948 11 1 0.000131797 -0.000050148 -0.000166740 12 1 0.000054451 -0.000255561 -0.000038398 13 6 -0.001342226 0.000654668 0.000905442 14 1 -0.000203030 0.000021675 0.000214809 15 1 -0.000170630 0.000227260 -0.000027211 16 6 -0.001465462 0.000185711 0.001526020 17 1 -0.000137029 -0.000106417 0.000245136 18 1 -0.000234901 0.000125162 0.000161111 19 6 0.000329705 -0.000329597 -0.000509205 20 1 0.000116948 -0.000033487 -0.000080057 21 1 -0.000012492 0.000003947 -0.000018594 22 6 -0.000259679 -0.001514230 -0.000839630 23 1 0.000042405 -0.000103238 -0.000138543 24 1 -0.000066561 -0.000214704 -0.000122634 25 6 -0.000826674 -0.001449290 0.000548076 26 1 -0.000151683 -0.000170339 0.000120440 27 1 -0.000094708 -0.000173480 0.000002353 28 6 0.000126953 0.000388642 0.001627629 29 1 -0.000006033 0.000020917 0.000278921 30 1 0.000054308 0.000128477 0.000084653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443284 RMS 0.000611225 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 25 Maximum DWI gradient std dev = 0.005335354 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.45208 # 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 -0.720157 -1.004586 -0.768801 2 6 0 0.847880 -0.806123 -0.898249 3 6 0 0.548016 0.680835 -0.662905 4 6 0 -0.784049 0.531250 -0.765192 5 1 0 -1.172082 -1.523045 -1.623529 6 1 0 1.157762 -1.002026 -1.944848 7 6 0 1.508057 1.681546 -0.171444 8 1 0 1.732029 2.449756 -0.937226 9 1 0 1.059949 2.229508 0.685352 10 6 0 2.802901 0.971339 0.273936 11 1 0 3.369281 1.630154 0.957114 12 1 0 3.449980 0.805554 -0.608538 13 6 0 2.528801 -0.375527 0.966212 14 1 0 3.478691 -0.785134 1.357771 15 1 0 1.878612 -0.202775 1.845967 16 6 0 1.866530 -1.422319 0.048681 17 1 0 2.650585 -1.931664 -0.545663 18 1 0 1.399157 -2.212867 0.664705 19 6 0 -1.313984 -1.468772 0.564451 20 1 0 -1.448815 -2.564115 0.570452 21 1 0 -0.613933 -1.234845 1.390162 22 6 0 -2.668231 -0.771890 0.827558 23 1 0 -3.407207 -1.127469 0.084059 24 1 0 -3.048172 -1.086963 1.817428 25 6 0 -2.608105 0.767568 0.779364 26 1 0 -1.977871 1.139804 1.609912 27 1 0 -3.617364 1.186113 0.939308 28 6 0 -2.031115 1.280674 -0.558862 29 1 0 -1.867342 2.373356 -0.526397 30 1 0 -2.743971 1.094690 -1.387055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585839 0.000000 3 C 2.111900 1.535041 0.000000 4 C 1.537168 2.114110 1.344334 0.000000 5 H 1.097085 2.262798 2.956116 2.259964 0.000000 6 H 2.215778 1.108952 2.201634 2.741013 2.408917 7 C 3.540774 2.674430 1.471270 2.632388 4.422793 8 H 4.239583 3.374017 2.146211 3.168740 4.968704 9 H 3.967708 3.430426 2.116190 2.896289 4.939083 10 C 4.171753 2.890587 2.458977 3.760276 5.061898 11 H 5.161796 3.966771 3.388982 4.628615 6.101340 12 H 4.548883 3.074469 2.905151 4.245796 5.274090 13 C 3.736538 2.546983 2.773704 3.846424 4.660482 14 H 4.711772 3.465722 3.849812 4.940728 5.573361 15 H 3.772733 2.992851 2.974170 3.800882 4.804919 16 C 2.744764 1.521191 2.582265 3.391812 3.469811 17 H 3.503023 2.154276 3.355547 4.232121 3.992687 18 H 2.829554 2.173858 3.295527 3.786974 3.510433 19 C 1.531555 2.693000 3.097459 2.459445 2.193249 20 H 2.180979 3.243829 4.004773 3.436152 2.444169 21 H 2.173805 2.749095 3.038921 2.791699 3.078461 22 C 2.529328 3.916965 3.830944 2.790192 2.968253 23 H 2.821827 4.378808 4.412676 3.217691 2.840444 24 H 3.480664 4.757415 4.712720 3.796682 3.943358 25 C 3.016901 4.151472 3.471133 2.401808 3.617038 26 H 3.440716 4.249985 3.428768 2.727026 4.265583 27 H 4.013802 5.223411 4.491411 3.370733 4.459492 28 C 2.642933 3.571907 2.650009 1.469484 3.119662 29 H 3.575652 4.197593 2.952493 2.150326 4.107192 30 H 2.980775 4.093094 3.396005 2.132012 3.062563 6 7 8 9 10 6 H 0.000000 7 C 3.235618 0.000000 8 H 3.641413 1.107580 0.000000 9 H 4.167773 1.111379 1.770017 0.000000 10 C 3.394651 1.542523 2.190753 2.188637 0.000000 11 H 4.498952 2.177255 2.634552 2.401269 1.105239 12 H 3.210503 2.174736 2.400581 3.068232 1.106778 13 C 3.278188 2.562758 3.498592 3.003768 1.538969 14 H 4.042406 3.508049 4.333861 3.923076 2.171771 15 H 3.940648 2.785305 3.847541 2.816600 2.168902 16 C 2.157117 3.132241 3.997884 3.793648 2.580142 17 H 2.247323 3.807978 4.493763 4.621782 3.020326 18 H 2.886896 3.984652 4.941360 4.455355 3.501766 19 C 3.553021 4.293012 5.185373 4.396299 4.794505 20 H 3.944756 5.226771 6.126154 5.411647 5.537549 21 H 3.783570 3.930241 4.949400 3.911570 4.217578 22 C 4.730478 4.945577 5.731994 4.788313 5.768763 23 H 4.997114 5.667069 6.344392 5.620172 6.557934 24 H 5.643742 5.690297 6.553383 5.399744 6.391716 25 C 4.973384 4.322289 4.961170 3.949776 5.438379 26 H 5.201533 3.952014 4.686923 3.357174 4.966789 27 H 5.992340 5.267747 5.808113 4.799002 6.458223 28 C 4.159401 3.582811 3.958683 3.464540 4.914972 29 H 4.749365 3.463800 3.623547 3.171444 4.941392 30 H 4.464401 4.461149 4.698205 4.478001 5.791537 11 12 13 14 15 11 H 0.000000 12 H 1.771368 0.000000 13 C 2.174683 2.173329 0.000000 14 H 2.450737 2.529325 1.106068 0.000000 15 H 2.524239 3.083913 1.107502 1.771364 0.000000 16 C 3.521520 2.811169 1.541506 2.172277 2.172021 17 H 3.932099 2.852253 2.173052 2.371361 3.050393 18 H 4.328475 3.864956 2.177801 2.615955 2.380279 19 C 5.629430 5.407755 4.015419 4.905757 3.665746 20 H 6.399644 6.061590 4.557189 5.297638 4.274884 21 H 4.925621 4.967235 3.285566 4.117385 2.736002 22 C 6.499088 6.479445 5.213969 6.169761 4.694127 23 H 7.368005 7.158022 6.048124 7.011072 5.647943 24 H 7.021863 7.189778 5.686241 6.549987 5.005577 25 C 6.041919 6.215152 5.265870 6.308290 4.712731 26 H 5.409124 5.873228 4.797987 5.791635 4.090318 27 H 7.000763 7.244860 6.341513 7.376647 5.740800 28 C 5.620017 5.501873 5.085439 6.188619 4.823877 29 H 5.493211 5.544246 5.395398 6.488930 5.128034 30 H 6.569147 6.249377 5.958316 7.056156 5.788274 16 17 18 19 20 16 C 0.000000 17 H 1.107890 0.000000 18 H 1.105842 1.763558 0.000000 19 C 3.222397 4.142998 2.815113 0.000000 20 H 3.545060 4.295438 2.871099 1.103627 0.000000 21 H 2.826201 3.858764 2.352732 1.107516 1.770851 22 C 4.646909 5.614322 4.318169 1.545592 2.182922 23 H 5.282091 6.143300 4.961490 2.174592 2.477061 24 H 5.234045 6.226841 4.730240 2.173278 2.508958 25 C 5.035063 6.057671 4.995427 2.592711 3.533795 26 H 4.876611 5.958442 4.851612 2.887629 3.883219 27 H 6.137607 7.156315 6.065802 3.534754 4.347743 28 C 4.781936 5.677817 5.046654 3.055415 4.049299 29 H 5.355340 6.240611 5.755187 4.032133 5.075122 30 H 5.445493 6.242435 5.684643 3.524851 4.346966 21 22 23 24 25 21 H 0.000000 22 C 2.179677 0.000000 23 H 3.085420 1.106939 0.000000 24 H 2.475872 1.106105 1.770626 0.000000 25 C 2.891272 1.541386 2.170985 2.170373 0.000000 26 H 2.747285 2.177900 3.084113 2.479334 1.107052 27 H 3.883929 2.178788 2.475536 2.502389 1.104248 28 C 3.483524 2.557557 2.847126 3.505262 1.545007 29 H 4.273564 3.516702 3.872934 4.343004 2.198249 30 H 4.204371 2.897304 2.746279 3.888555 2.195185 26 27 28 29 30 26 H 0.000000 27 H 1.771945 0.000000 28 C 2.173996 2.183950 0.000000 29 H 2.469348 2.573016 1.105364 0.000000 30 H 3.093663 2.486591 1.108448 1.773189 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6983458 0.7231407 0.6159035 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4469794327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000059 -0.000174 -0.000071 Rot= 1.000000 0.000072 0.000036 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) = 0.130605460885E-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=8.07D-03 Max=7.85D-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=1.46D-04 Max=2.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.23D-06 Max=8.93D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.04D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.18D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055462 0.000795293 -0.000116844 2 6 -0.000005011 0.000346761 0.000060165 3 6 0.000465235 0.000605592 -0.000376320 4 6 0.000347216 0.000818816 0.000875055 5 1 -0.000011033 0.000138778 -0.000042114 6 1 0.000054215 -0.000015212 0.000038727 7 6 0.001757670 0.000353266 -0.002369887 8 1 0.000234570 -0.000160462 -0.000317630 9 1 0.000235601 0.000219579 -0.000321251 10 6 0.000790480 -0.000700337 -0.000990461 11 1 0.000121996 -0.000044134 -0.000156869 12 1 0.000053219 -0.000238472 -0.000032416 13 6 -0.001258993 0.000676132 0.000851833 14 1 -0.000193055 0.000029081 0.000204995 15 1 -0.000161099 0.000219201 -0.000030350 16 6 -0.001333457 0.000207397 0.001436866 17 1 -0.000123629 -0.000091769 0.000229120 18 1 -0.000211863 0.000117503 0.000150906 19 6 0.000226523 -0.000360353 -0.000511355 20 1 0.000098032 -0.000034907 -0.000083754 21 1 -0.000020582 -0.000008025 -0.000016796 22 6 -0.000303861 -0.001425383 -0.000837787 23 1 0.000035832 -0.000091387 -0.000136702 24 1 -0.000070456 -0.000204025 -0.000122441 25 6 -0.000778523 -0.001370414 0.000534484 26 1 -0.000144356 -0.000166773 0.000116688 27 1 -0.000087892 -0.000160941 0.000002476 28 6 0.000168346 0.000394504 0.001602305 29 1 0.000003245 0.000019149 0.000274041 30 1 0.000056167 0.000131542 0.000085315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369887 RMS 0.000582731 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 = 0.000000009 at pt 25 Maximum DWI gradient std dev = 0.005636187 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.63044 # 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 -0.719936 -1.001324 -0.769237 2 6 0 0.847830 -0.804734 -0.897964 3 6 0 0.549944 0.683213 -0.664484 4 6 0 -0.782602 0.534597 -0.761492 5 1 0 -1.172672 -1.516251 -1.625777 6 1 0 1.160408 -1.002901 -1.943075 7 6 0 1.515379 1.682913 -0.181376 8 1 0 1.743980 2.442760 -0.954127 9 1 0 1.070936 2.241202 0.670498 10 6 0 2.806184 0.968537 0.269832 11 1 0 3.375351 1.628402 0.949583 12 1 0 3.453327 0.793792 -0.610856 13 6 0 2.523599 -0.372657 0.969703 14 1 0 3.469811 -0.783948 1.368182 15 1 0 1.869997 -0.191771 1.845285 16 6 0 1.861115 -1.421373 0.054628 17 1 0 2.645149 -1.936301 -0.534775 18 1 0 1.388722 -2.207492 0.672497 19 6 0 -1.313212 -1.470360 0.562274 20 1 0 -1.444324 -2.566148 0.566129 21 1 0 -0.615101 -1.235502 1.389413 22 6 0 -2.669611 -0.777779 0.823986 23 1 0 -3.405713 -1.131946 0.076981 24 1 0 -3.051988 -1.097138 1.811537 25 6 0 -2.611332 0.761887 0.781628 26 1 0 -1.984791 1.131613 1.616094 27 1 0 -3.621832 1.178298 0.939523 28 6 0 -2.030295 1.282349 -0.552111 29 1 0 -1.866859 2.374875 -0.512639 30 1 0 -2.741291 1.101325 -1.383083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585279 0.000000 3 C 2.112163 1.535329 0.000000 4 C 1.537219 2.114412 1.344312 0.000000 5 H 1.097169 2.262387 2.954510 2.259451 0.000000 6 H 2.216662 1.108708 2.202372 2.745055 2.409869 7 C 3.542223 2.673482 1.471346 2.633606 4.421149 8 H 4.238724 3.369341 2.146071 3.172036 4.963037 9 H 3.974172 3.433304 2.116823 2.898051 4.942176 10 C 4.170557 2.888493 2.458653 3.759165 5.059526 11 H 5.161510 3.965091 3.388439 4.627393 6.099659 12 H 4.545729 3.070233 2.905983 4.246524 5.269367 13 C 3.733585 2.546188 2.771415 3.840718 4.659050 14 H 4.708481 3.465636 3.848365 4.935290 5.572495 15 H 3.768137 2.990980 2.967672 3.789350 4.802119 16 C 2.741719 1.521323 2.581777 3.388379 3.469385 17 H 3.500421 2.154694 3.356867 4.231573 3.992804 18 H 2.824868 2.174084 3.293514 3.780215 3.510074 19 C 1.531304 2.691738 3.100671 2.460438 2.193040 20 H 2.180966 3.240388 4.006227 3.437306 2.445512 21 H 2.173844 2.749149 3.042579 2.790644 3.079135 22 C 2.527759 3.916405 3.836088 2.792289 2.964372 23 H 2.818962 4.376096 4.414951 3.218869 2.834351 24 H 3.479661 4.757675 4.719559 3.799099 3.939874 25 C 3.015207 4.152243 3.477224 2.403566 3.613204 26 H 3.440797 4.253665 3.439037 2.730312 4.263853 27 H 4.011435 5.223662 4.496850 3.371799 4.454182 28 C 2.641846 3.571993 2.651269 1.469596 3.117762 29 H 3.574912 4.198562 2.953932 2.150387 4.106316 30 H 2.980573 4.092699 3.394618 2.131670 3.061236 6 7 8 9 10 6 H 0.000000 7 C 3.231592 0.000000 8 H 3.631963 1.107596 0.000000 9 H 4.166891 1.111264 1.770034 0.000000 10 C 3.390002 1.542757 2.190819 2.188903 0.000000 11 H 4.494130 2.177507 2.636032 2.400780 1.105185 12 H 3.203185 2.175002 2.399750 3.068005 1.106771 13 C 3.277160 2.562589 3.497928 3.005331 1.538985 14 H 4.042982 3.508039 4.333965 3.923379 2.172090 15 H 3.938670 2.783442 3.846211 2.817443 2.169058 16 C 2.157992 3.132383 3.995351 3.797122 2.578980 17 H 2.249222 3.807884 4.490449 4.624106 3.018511 18 H 2.888665 3.985021 4.939327 4.460030 3.501213 19 C 3.551632 4.300823 5.192148 4.412660 4.796162 20 H 3.940111 5.231933 6.129080 5.426605 5.536119 21 H 3.783122 3.939983 4.958533 3.930271 4.220953 22 C 4.730365 4.957812 5.745724 4.809314 5.774170 23 H 4.994671 5.675150 6.353035 5.636557 6.560251 24 H 5.643605 5.706245 6.571232 5.426323 6.400160 25 C 4.976394 4.336520 4.980655 3.969864 5.445559 26 H 5.207313 3.973162 4.714751 3.385676 4.979202 27 H 5.994733 5.282233 5.828955 4.819150 6.466210 28 C 4.163861 3.587436 3.969046 3.468690 4.915852 29 H 4.756034 3.468152 3.638362 3.169909 4.942406 30 H 4.468178 4.461119 4.701182 4.477677 5.790012 11 12 13 14 15 11 H 0.000000 12 H 1.771334 0.000000 13 C 2.174885 2.173284 0.000000 14 H 2.450221 2.531032 1.106012 0.000000 15 H 2.526144 3.083974 1.107502 1.771357 0.000000 16 C 3.520651 2.808017 1.541445 2.172472 2.172200 17 H 3.929837 2.848218 2.173294 2.372599 3.051054 18 H 4.328689 3.862291 2.177819 2.615604 2.381215 19 C 5.633379 5.405785 4.011493 4.898771 3.662475 20 H 6.400825 6.054872 4.551779 5.288502 4.273012 21 H 4.931440 4.967013 3.282088 4.109849 2.733661 22 C 6.507461 6.482205 5.211026 6.163496 4.689829 23 H 7.373180 7.157375 6.044023 7.004365 5.643044 24 H 7.034360 7.194632 5.685133 6.544350 5.004674 25 C 6.051399 6.222549 5.262136 6.301900 4.703524 26 H 5.424219 5.886132 4.796481 5.786494 4.082066 27 H 7.011652 7.253233 6.338193 7.370587 5.732161 28 C 5.621019 5.505657 5.078673 6.181285 4.809659 29 H 5.493276 5.551022 5.387244 6.480409 5.109948 30 H 6.567531 6.250137 5.952083 7.049929 5.775676 16 17 18 19 20 16 C 0.000000 17 H 1.107816 0.000000 18 H 1.105848 1.763422 0.000000 19 C 3.215036 4.133913 2.802849 0.000000 20 H 3.535261 4.281645 2.857639 1.103610 0.000000 21 H 2.819193 3.850045 2.339667 1.107554 1.770883 22 C 4.640431 5.606699 4.305472 1.545308 2.183135 23 H 5.274822 6.134669 4.949550 2.174533 2.478557 24 H 5.227853 6.218259 4.717012 2.173314 2.508708 25 C 5.029705 6.053405 4.982925 2.591555 3.533293 26 H 4.873080 5.956062 4.839482 2.886489 3.881748 27 H 6.132213 7.151876 6.053142 3.533756 4.347624 28 C 4.777167 5.676248 5.036699 3.055073 4.050278 29 H 5.350802 6.240588 5.744688 4.030855 5.075035 30 H 5.441798 6.241837 5.677207 3.526668 4.351081 21 22 23 24 25 21 H 0.000000 22 C 2.179501 0.000000 23 H 3.085565 1.106931 0.000000 24 H 2.477045 1.106101 1.770598 0.000000 25 C 2.888580 1.541351 2.171214 2.170452 0.000000 26 H 2.744206 2.177658 3.084086 2.478798 1.107062 27 H 3.881914 2.178603 2.475462 2.502546 1.104282 28 C 3.480210 2.558613 2.848921 3.506087 1.545103 29 H 4.268433 3.517131 3.874728 4.342948 2.197976 30 H 4.203353 2.899539 2.749680 3.890420 2.195013 26 27 28 29 30 26 H 0.000000 27 H 1.771957 0.000000 28 C 2.173915 2.183755 0.000000 29 H 2.468018 2.573034 1.105388 0.000000 30 H 3.093263 2.485111 1.108513 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6992601 0.7231198 0.6156531 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4557238938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000061 -0.000164 -0.000080 Rot= 1.000000 0.000068 0.000037 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) = 0.127311715539E-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=8.07D-03 Max=7.85D-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=2.51D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.22D-06 Max=8.86D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.96D-07 Max=1.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.19D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.44D-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 0.000043064 0.000734824 -0.000089129 2 6 -0.000005198 0.000297719 0.000078521 3 6 0.000451572 0.000544794 -0.000354759 4 6 0.000342485 0.000754389 0.000863379 5 1 -0.000009533 0.000132611 -0.000039953 6 1 0.000049127 -0.000019069 0.000038436 7 6 0.001667658 0.000314394 -0.002294521 8 1 0.000220164 -0.000160789 -0.000305295 9 1 0.000225099 0.000207086 -0.000314945 10 6 0.000749986 -0.000631504 -0.000936025 11 1 0.000112450 -0.000038267 -0.000147180 12 1 0.000052003 -0.000221776 -0.000026812 13 6 -0.001177317 0.000692736 0.000798891 14 1 -0.000183012 0.000035684 0.000194882 15 1 -0.000151488 0.000210893 -0.000032952 16 6 -0.001210078 0.000225178 0.001352419 17 1 -0.000111150 -0.000078680 0.000214035 18 1 -0.000190650 0.000110284 0.000141505 19 6 0.000132834 -0.000386756 -0.000511204 20 1 0.000080689 -0.000036043 -0.000086640 21 1 -0.000027839 -0.000018707 -0.000015182 22 6 -0.000343354 -0.001338927 -0.000835762 23 1 0.000029991 -0.000079966 -0.000134962 24 1 -0.000074104 -0.000193637 -0.000122375 25 6 -0.000729858 -0.001293520 0.000521241 26 1 -0.000136755 -0.000163174 0.000112731 27 1 -0.000081106 -0.000148733 0.000003010 28 6 0.000205090 0.000397925 0.001574108 29 1 0.000011594 0.000017259 0.000268593 30 1 0.000057634 0.000133774 0.000085944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294521 RMS 0.000555390 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 24 Maximum DWI gradient std dev = 0.005958189 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.80881 # 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 -0.719757 -0.998167 -0.769577 2 6 0 0.847779 -0.803489 -0.897588 3 6 0 0.551904 0.685442 -0.666047 4 6 0 -0.781110 0.537828 -0.757668 5 1 0 -1.173219 -1.509455 -1.628030 6 1 0 1.162924 -1.004013 -1.941229 7 6 0 1.522661 1.684178 -0.191456 8 1 0 1.755779 2.435441 -0.971243 9 1 0 1.081893 2.252853 0.655293 10 6 0 2.809450 0.965898 0.265767 11 1 0 3.381212 1.626859 0.942181 12 1 0 3.456765 0.782321 -0.612986 13 6 0 2.518502 -0.369583 0.973132 14 1 0 3.461029 -0.782379 1.378570 15 1 0 1.861469 -0.180663 1.844441 16 6 0 1.855966 -1.420312 0.060500 17 1 0 2.640035 -1.940487 -0.524096 18 1 0 1.378879 -2.202179 0.680159 19 6 0 -1.312801 -1.472136 0.559995 20 1 0 -1.440495 -2.568320 0.561459 21 1 0 -0.616697 -1.236724 1.388711 22 6 0 -2.671222 -0.783579 0.820249 23 1 0 -3.404446 -1.136056 0.069633 24 1 0 -3.056182 -1.107279 1.805374 25 6 0 -2.614500 0.756264 0.783945 26 1 0 -1.991632 1.123219 1.622388 27 1 0 -3.626155 1.170733 0.939786 28 6 0 -2.029279 1.284118 -0.545160 29 1 0 -1.865925 2.376399 -0.498507 30 1 0 -2.738434 1.108379 -1.378920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584757 0.000000 3 C 2.112434 1.535601 0.000000 4 C 1.537266 2.114708 1.344288 0.000000 5 H 1.097263 2.261939 2.952801 2.258904 0.000000 6 H 2.217496 1.108473 2.203110 2.749065 2.410628 7 C 3.543675 2.672560 1.471421 2.634782 4.419367 8 H 4.237760 3.364603 2.145916 3.175272 4.957076 9 H 3.980618 3.436201 2.117452 2.899750 4.945104 10 C 4.169507 2.886569 2.458343 3.758029 5.057222 11 H 5.161280 3.963536 3.387868 4.626056 6.097974 12 H 4.542905 3.066366 2.906960 4.247386 5.264912 13 C 3.730747 2.545424 2.769024 3.834906 4.657699 14 H 4.705323 3.465604 3.846812 4.929726 5.571762 15 H 3.763526 2.989013 2.961021 3.777621 4.799278 16 C 2.738901 1.521461 2.581211 3.384949 3.469156 17 H 3.498061 2.155097 3.357968 4.230938 3.993165 18 H 2.820577 2.174324 3.291583 3.773664 3.510101 19 C 1.531049 2.690677 3.104101 2.461481 2.192791 20 H 2.180940 3.237227 4.007916 3.438464 2.446731 21 H 2.173877 2.749463 3.046700 2.789805 3.079745 22 C 2.526225 3.915958 3.841307 2.794362 2.960571 23 H 2.816175 4.373503 4.417214 3.219970 2.828402 24 H 3.478673 4.758067 4.726527 3.801515 3.936441 25 C 3.013555 4.153042 3.483333 2.405329 3.609487 26 H 3.440849 4.257316 3.449370 2.733626 4.262158 27 H 4.009139 5.223943 4.502264 3.372862 4.449043 28 C 2.640840 3.572082 2.652458 1.469706 3.116006 29 H 3.574196 4.199422 2.955216 2.150426 4.105548 30 H 2.980585 4.092413 3.393137 2.131337 3.060230 6 7 8 9 10 6 H 0.000000 7 C 3.227613 0.000000 8 H 3.622456 1.107614 0.000000 9 H 4.166013 1.111149 1.770051 0.000000 10 C 3.385620 1.542985 2.190883 2.189164 0.000000 11 H 4.489581 2.177758 2.637618 2.400217 1.105132 12 H 3.196392 2.175268 2.398854 3.067737 1.106762 13 C 3.276216 2.562400 3.497212 3.006998 1.539001 14 H 4.043695 3.508012 4.334035 3.923780 2.172408 15 H 3.936644 2.781600 3.844898 2.818476 2.169213 16 C 2.158826 3.132480 3.992663 3.800672 2.577842 17 H 2.251023 3.807541 4.486713 4.626323 3.016564 18 H 2.890314 3.985493 4.937277 4.464989 3.500710 19 C 3.550278 4.308926 5.199042 4.429355 4.798285 20 H 3.935516 5.237452 6.132125 5.441962 5.535356 21 H 3.782817 3.950373 4.968181 3.949716 4.225048 22 C 4.730225 4.970113 5.759329 4.830424 5.779783 23 H 4.992181 5.683157 6.361363 5.652870 6.562712 24 H 5.643452 5.722357 6.589039 5.453149 6.408908 25 C 4.979366 4.350694 4.999966 3.989944 5.452678 26 H 5.213032 3.994366 4.742567 3.414367 4.991549 27 H 5.997086 5.296569 5.849507 4.839177 6.474046 28 C 4.168299 3.591857 3.979166 3.472597 4.916520 29 H 4.762621 3.472171 3.652905 3.167988 4.942951 30 H 4.472022 4.460778 4.703748 4.476912 5.788291 11 12 13 14 15 11 H 0.000000 12 H 1.771298 0.000000 13 C 2.175087 2.173244 0.000000 14 H 2.449741 2.532706 1.105955 0.000000 15 H 2.528008 3.084032 1.107503 1.771353 0.000000 16 C 3.519799 2.804948 1.541390 2.172670 2.172373 17 H 3.927501 2.844052 2.173523 2.373896 3.051739 18 H 4.328917 3.859673 2.177839 2.615140 2.382220 19 C 5.637694 5.404371 4.008141 4.892370 3.659740 20 H 6.402603 6.048906 4.547261 5.280359 4.271992 21 H 4.937891 4.967537 3.279346 4.102972 2.732079 22 C 6.515906 6.485247 5.208455 6.157615 4.685911 23 H 7.378360 7.156979 6.040290 6.998082 5.638491 24 H 7.047032 7.199829 5.684534 6.539248 5.004342 25 C 6.060655 6.229956 5.258425 6.295479 4.694335 26 H 5.439098 5.898995 4.794925 5.781199 4.073794 27 H 7.022197 7.261523 6.334864 7.364465 5.723520 28 C 5.621661 5.509363 5.071711 6.173704 4.795174 29 H 5.492708 5.557447 5.378600 6.471301 5.091310 30 H 6.565546 6.250876 5.945746 7.043582 5.762880 16 17 18 19 20 16 C 0.000000 17 H 1.107745 0.000000 18 H 1.105850 1.763300 0.000000 19 C 3.208312 4.125472 2.791514 0.000000 20 H 3.526406 4.268879 2.845526 1.103597 0.000000 21 H 2.812812 3.841929 2.327332 1.107588 1.770915 22 C 4.634445 5.599567 4.293644 1.545040 2.183337 23 H 5.268094 6.126612 4.938579 2.174484 2.479995 24 H 5.222239 6.210279 4.704752 2.173354 2.508468 25 C 5.024533 6.049263 4.970940 2.590432 3.532796 26 H 4.869605 5.953657 4.827672 2.885369 3.880306 27 H 6.127015 7.147571 6.041052 3.532789 4.347500 28 C 4.772410 5.674594 5.027049 3.054773 4.051240 29 H 5.346025 6.240179 5.734229 4.029589 5.074915 30 H 5.438264 6.241333 5.670262 3.528580 4.355207 21 22 23 24 25 21 H 0.000000 22 C 2.179350 0.000000 23 H 3.085717 1.106925 0.000000 24 H 2.478196 1.106096 1.770569 0.000000 25 C 2.885994 1.541315 2.171436 2.170528 0.000000 26 H 2.741237 2.177417 3.084058 2.478280 1.107071 27 H 3.879977 2.178421 2.475398 2.502688 1.104317 28 C 3.477052 2.559648 2.850665 3.506895 1.545196 29 H 4.263428 3.517538 3.876489 4.342878 2.197699 30 H 4.202506 2.901786 2.753065 3.892279 2.194842 26 27 28 29 30 26 H 0.000000 27 H 1.771967 0.000000 28 C 2.173837 2.183559 0.000000 29 H 2.466669 2.573077 1.105414 0.000000 30 H 3.092860 2.483613 1.108576 1.773210 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7002024 0.7230580 0.6153694 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4606191846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000062 -0.000154 -0.000089 Rot= 1.000000 0.000065 0.000038 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) = 0.124172507680E-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=8.07D-03 Max=7.86D-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=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.21D-06 Max=8.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.86D-08 Max=2.40D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.43D-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 0.000032085 0.000677022 -0.000063825 2 6 -0.000005360 0.000252485 0.000094632 3 6 0.000436887 0.000487898 -0.000334380 4 6 0.000336699 0.000692945 0.000848821 5 1 -0.000008086 0.000126496 -0.000037780 6 1 0.000044419 -0.000022436 0.000038046 7 6 0.001578256 0.000277896 -0.002217263 8 1 0.000206095 -0.000160550 -0.000292658 9 1 0.000214547 0.000194736 -0.000308180 10 6 0.000709662 -0.000565457 -0.000882932 11 1 0.000103206 -0.000032582 -0.000137744 12 1 0.000050768 -0.000205547 -0.000021619 13 6 -0.001097481 0.000704594 0.000746945 14 1 -0.000172922 0.000041473 0.000184544 15 1 -0.000141847 0.000202398 -0.000035006 16 6 -0.001095572 0.000239350 0.001272838 17 1 -0.000099652 -0.000067092 0.000199915 18 1 -0.000171245 0.000103553 0.000132881 19 6 0.000048651 -0.000408802 -0.000509070 20 1 0.000064913 -0.000036881 -0.000088772 21 1 -0.000034265 -0.000028127 -0.000013772 22 6 -0.000377847 -0.001255023 -0.000833074 23 1 0.000024865 -0.000069031 -0.000133211 24 1 -0.000077394 -0.000183528 -0.000122356 25 6 -0.000681073 -0.001218842 0.000508250 26 1 -0.000128976 -0.000159513 0.000108593 27 1 -0.000074408 -0.000136931 0.000003886 28 6 0.000237310 0.000399019 0.001543159 29 1 0.000019040 0.000015265 0.000262622 30 1 0.000058727 0.000135215 0.000086511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217263 RMS 0.000529156 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 24 Maximum DWI gradient std dev = 0.006299624 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 9.98718 # 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 -0.719616 -0.995117 -0.769822 2 6 0 0.847728 -0.802388 -0.897122 3 6 0 0.553890 0.687522 -0.667595 4 6 0 -0.779576 0.540938 -0.753729 5 1 0 -1.173719 -1.502668 -1.630286 6 1 0 1.165315 -1.005356 -1.939309 7 6 0 1.529888 1.685338 -0.201667 8 1 0 1.767405 2.427809 -0.988543 9 1 0 1.092795 2.264438 0.639755 10 6 0 2.812692 0.963430 0.261744 11 1 0 3.386848 1.625535 0.934918 12 1 0 3.460290 0.771168 -0.614928 13 6 0 2.513523 -0.366311 0.976491 14 1 0 3.452370 -0.780432 1.388899 15 1 0 1.853059 -0.169471 1.843446 16 6 0 1.851078 -1.419144 0.066300 17 1 0 2.635236 -1.944253 -0.513619 18 1 0 1.369608 -2.196925 0.687708 19 6 0 -1.312744 -1.474093 0.557619 20 1 0 -1.437316 -2.570626 0.556457 21 1 0 -0.618709 -1.238496 1.388056 22 6 0 -2.673061 -0.789279 0.816341 23 1 0 -3.403394 -1.139783 0.062001 24 1 0 -3.060762 -1.117378 1.798928 25 6 0 -2.617599 0.750708 0.786318 26 1 0 -1.998366 1.114621 1.628782 27 1 0 -3.630316 1.163434 0.940115 28 6 0 -2.028071 1.285973 -0.538015 29 1 0 -1.864548 2.377920 -0.484017 30 1 0 -2.735407 1.115838 -1.374559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584272 0.000000 3 C 2.112710 1.535857 0.000000 4 C 1.537309 2.114995 1.344260 0.000000 5 H 1.097368 2.261453 2.950990 2.258324 0.000000 6 H 2.218281 1.108248 2.203846 2.753039 2.411201 7 C 3.545125 2.671663 1.471495 2.635915 4.417446 8 H 4.236689 3.359812 2.145746 3.178448 4.950828 9 H 3.987034 3.439109 2.118076 2.901383 4.947854 10 C 4.168601 2.884817 2.458045 3.756870 5.054987 11 H 5.161105 3.962110 3.387265 4.624604 6.096285 12 H 4.540415 3.062873 2.908080 4.248379 5.260733 13 C 3.728028 2.544692 2.766540 3.829002 4.656430 14 H 4.702301 3.465621 3.845158 4.924047 5.571158 15 H 3.758925 2.986969 2.954252 3.765736 4.796416 16 C 2.736305 1.521604 2.580570 3.381524 3.469117 17 H 3.495931 2.155485 3.358861 4.230221 3.993755 18 H 2.816663 2.174574 3.289723 3.767310 3.510498 19 C 1.530789 2.689813 3.107741 2.462571 2.192503 20 H 2.180903 3.234344 4.009830 3.439629 2.447828 21 H 2.173903 2.750030 3.051268 2.789177 3.080294 22 C 2.524723 3.915620 3.846586 2.796406 2.956845 23 H 2.813454 4.371017 4.419441 3.220973 2.822583 24 H 3.477698 4.758591 4.733614 3.803930 3.933051 25 C 3.011945 4.153861 3.489441 2.407089 3.605893 26 H 3.440857 4.260911 3.459736 2.736955 4.260489 27 H 4.006919 5.224248 4.507638 3.373919 4.444089 28 C 2.639916 3.572174 2.653574 1.469813 3.114401 29 H 3.573504 4.200173 2.956347 2.150444 4.104892 30 H 2.980814 4.092236 3.391567 2.131013 3.059550 6 7 8 9 10 6 H 0.000000 7 C 3.223686 0.000000 8 H 3.612906 1.107633 0.000000 9 H 4.165139 1.111035 1.770068 0.000000 10 C 3.381510 1.543206 2.190947 2.189419 0.000000 11 H 4.485307 2.178004 2.639307 2.399582 1.105080 12 H 3.190131 2.175532 2.397896 3.067428 1.106753 13 C 3.275352 2.562197 3.496449 3.008770 1.539018 14 H 4.044525 3.507971 4.334068 3.924289 2.172722 15 H 3.934582 2.779792 3.843613 2.819714 2.169364 16 C 2.159620 3.132536 3.989830 3.804290 2.576735 17 H 2.252729 3.806972 4.482589 4.628442 3.014515 18 H 2.891849 3.986056 4.935202 4.470199 3.500254 19 C 3.548963 4.317300 5.206033 4.446345 4.800863 20 H 3.930980 5.243309 6.135277 5.457678 5.535249 21 H 3.782652 3.961376 4.978309 3.969855 4.229843 22 C 4.730056 4.982455 5.772781 4.851603 5.785590 23 H 4.989631 5.691055 6.369343 5.669060 6.565298 24 H 5.643287 5.738612 6.606780 5.480182 6.417955 25 C 4.982293 4.364779 5.019070 4.009973 5.459715 26 H 5.218664 4.015575 4.770313 3.443187 5.003792 27 H 5.999400 5.310721 5.869732 4.859033 6.481708 28 C 4.172712 3.596067 3.989035 3.476254 4.916974 29 H 4.769119 3.475858 3.667167 3.165694 4.943026 30 H 4.475940 4.460129 4.705911 4.475698 5.786374 11 12 13 14 15 11 H 0.000000 12 H 1.771260 0.000000 13 C 2.175287 2.173209 0.000000 14 H 2.449299 2.534333 1.105898 0.000000 15 H 2.529817 3.084087 1.107505 1.771350 0.000000 16 C 3.518971 2.801982 1.541343 2.172869 2.172541 17 H 3.925120 2.839804 2.173739 2.375239 3.052442 18 H 4.329153 3.857121 2.177862 2.614578 2.383280 19 C 5.642359 5.403509 4.005365 4.886564 3.657554 20 H 6.404964 6.043697 4.543629 5.273214 4.271821 21 H 4.944946 4.968795 3.277342 4.096768 2.731270 22 C 6.524407 6.488568 5.206266 6.152139 4.682400 23 H 7.383519 7.156824 6.036924 6.992231 5.634302 24 H 7.059869 7.205374 5.684465 6.534718 5.004612 25 C 6.069661 6.237358 5.254741 6.289039 4.685193 26 H 5.453715 5.911778 4.793306 5.775751 4.065520 27 H 7.032364 7.269712 6.331523 7.358292 5.714896 28 C 5.621937 5.512988 5.064567 6.165895 4.780465 29 H 5.491504 5.563513 5.369486 6.461626 5.072168 30 H 6.563192 6.251600 5.939315 7.037125 5.749922 16 17 18 19 20 16 C 0.000000 17 H 1.107677 0.000000 18 H 1.105850 1.763192 0.000000 19 C 3.202215 4.117663 2.781082 0.000000 20 H 3.518480 4.257122 2.834731 1.103587 0.000000 21 H 2.807049 3.834400 2.315702 1.107618 1.770945 22 C 4.628944 5.592922 4.282661 1.544788 2.183530 23 H 5.261895 6.119115 4.928550 2.174447 2.481383 24 H 5.217205 6.202901 4.693442 2.173399 2.508235 25 C 5.019537 6.045240 4.959443 2.589342 3.532303 26 H 4.866163 5.951207 4.816140 2.884253 3.878880 27 H 6.122004 7.143402 6.029507 3.531854 4.347372 28 C 4.767667 5.672864 5.017688 3.054517 4.052187 29 H 5.341013 6.239399 5.723801 4.028337 5.074763 30 H 5.434892 6.240928 5.663788 3.530585 4.359345 21 22 23 24 25 21 H 0.000000 22 C 2.179224 0.000000 23 H 3.085877 1.106918 0.000000 24 H 2.479336 1.106091 1.770541 0.000000 25 C 2.883502 1.541278 2.171650 2.170603 0.000000 26 H 2.738351 2.177180 3.084031 2.477792 1.107081 27 H 3.878104 2.178243 2.475356 2.502809 1.104351 28 C 3.474046 2.560657 2.852337 3.507684 1.545286 29 H 4.258549 3.517922 3.878198 4.342795 2.197420 30 H 4.201827 2.904032 2.756400 3.894115 2.194672 26 27 28 29 30 26 H 0.000000 27 H 1.771977 0.000000 28 C 2.173765 2.183363 0.000000 29 H 2.465310 2.573143 1.105443 0.000000 30 H 3.092457 2.482105 1.108637 1.773220 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7011718 0.7229564 0.6150545 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4618100033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000063 -0.000144 -0.000097 Rot= 1.000000 0.000061 0.000039 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) = 0.121181588974E-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=8.07D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.48D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.21D-06 Max=8.72D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.65D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.41D-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 0.000022449 0.000621999 -0.000041147 2 6 -0.000005450 0.000210996 0.000108547 3 6 0.000421293 0.000434885 -0.000315231 4 6 0.000329897 0.000634586 0.000831419 5 1 -0.000006697 0.000120449 -0.000035622 6 1 0.000040105 -0.000025337 0.000037574 7 6 0.001489733 0.000243732 -0.002138210 8 1 0.000192392 -0.000159727 -0.000279755 9 1 0.000203980 0.000182544 -0.000300932 10 6 0.000669653 -0.000502488 -0.000831448 11 1 0.000094310 -0.000027121 -0.000128628 12 1 0.000049481 -0.000189858 -0.000016865 13 6 -0.001019753 0.000711866 0.000696281 14 1 -0.000162824 0.000046446 0.000174059 15 1 -0.000132228 0.000193773 -0.000036509 16 6 -0.000990044 0.000250211 0.001198192 17 1 -0.000089169 -0.000056931 0.000186775 18 1 -0.000153610 0.000097341 0.000124999 19 6 -0.000026123 -0.000426546 -0.000505228 20 1 0.000050676 -0.000037416 -0.000090212 21 1 -0.000039866 -0.000036321 -0.000012585 22 6 -0.000407135 -0.001173815 -0.000829282 23 1 0.000020427 -0.000058629 -0.000131348 24 1 -0.000080229 -0.000173685 -0.000122308 25 6 -0.000632521 -0.001146571 0.000495410 26 1 -0.000121109 -0.000155763 0.000104299 27 1 -0.000067852 -0.000125601 0.000005033 28 6 0.000265140 0.000397895 0.001509563 29 1 0.000025608 0.000013182 0.000256169 30 1 0.000059468 0.000135903 0.000086992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138210 RMS 0.000503969 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.006658973 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.16554 # 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 -0.719513 -0.992179 -0.769974 2 6 0 0.847676 -0.801430 -0.896568 3 6 0 0.555897 0.689453 -0.669129 4 6 0 -0.778003 0.543924 -0.749686 5 1 0 -1.174170 -1.495900 -1.632540 6 1 0 1.167585 -1.006925 -1.937319 7 6 0 1.537045 1.686393 -0.211995 8 1 0 1.778837 2.419878 -1.005992 9 1 0 1.103618 2.275935 0.623905 10 6 0 2.815902 0.961140 0.257770 11 1 0 3.392245 1.624441 0.927806 12 1 0 3.463898 0.760355 -0.616680 13 6 0 2.508671 -0.362850 0.979773 14 1 0 3.443859 -0.778117 1.399133 15 1 0 1.844799 -0.158217 1.842313 16 6 0 1.846443 -1.417875 0.072032 17 1 0 2.630739 -1.947630 -0.503332 18 1 0 1.360879 -2.191719 0.695162 19 6 0 -1.313030 -1.476226 0.555147 20 1 0 -1.434772 -2.573063 0.551140 21 1 0 -0.621127 -1.240801 1.387443 22 6 0 -2.675121 -0.794873 0.812260 23 1 0 -3.402546 -1.143115 0.054081 24 1 0 -3.065728 -1.127426 1.792189 25 6 0 -2.620616 0.745224 0.788747 26 1 0 -2.004966 1.105824 1.635265 27 1 0 -3.634297 1.156415 0.940532 28 6 0 -2.026674 1.287910 -0.530684 29 1 0 -1.862734 2.379430 -0.469191 30 1 0 -2.732222 1.123687 -1.369994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583823 0.000000 3 C 2.112990 1.536097 0.000000 4 C 1.537350 2.115274 1.344231 0.000000 5 H 1.097482 2.260930 2.949078 2.257712 0.000000 6 H 2.219020 1.108031 2.204579 2.756976 2.411597 7 C 3.546568 2.670792 1.471567 2.637004 4.415385 8 H 4.235515 3.354975 2.145560 3.181560 4.944303 9 H 3.993403 3.442022 2.118692 2.902948 4.950414 10 C 4.167838 2.883238 2.457758 3.755687 5.052820 11 H 5.160980 3.960811 3.386632 4.623036 6.094592 12 H 4.538260 3.059759 2.909338 4.249500 5.256836 13 C 3.725433 2.543996 2.763973 3.823021 4.655245 14 H 4.699417 3.465682 3.843409 4.918265 5.570677 15 H 3.754362 2.984869 2.947397 3.753737 4.793555 16 C 2.733921 1.521751 2.579856 3.378104 3.469258 17 H 3.494020 2.155858 3.359563 4.229427 3.994559 18 H 2.813104 2.174831 3.287923 3.761136 3.511244 19 C 1.530526 2.689141 3.111576 2.463706 2.192178 20 H 2.180856 3.231735 4.011961 3.440799 2.448806 21 H 2.173923 2.750843 3.056264 2.788758 3.080784 22 C 2.523251 3.915385 3.851911 2.798412 2.953192 23 H 2.810785 4.368624 4.421607 3.221858 2.816879 24 H 3.476737 4.759246 4.740813 3.806340 3.929699 25 C 3.010378 4.154693 3.495533 2.408842 3.602426 26 H 3.440811 4.264430 3.470103 2.740284 4.258842 27 H 4.004779 5.224574 4.512958 3.374967 4.439336 28 C 2.639078 3.572268 2.654617 1.469917 3.112949 29 H 3.572838 4.200814 2.957326 2.150442 4.104350 30 H 2.981259 4.092173 3.389912 2.130700 3.059198 6 7 8 9 10 6 H 0.000000 7 C 3.219815 0.000000 8 H 3.603329 1.107653 0.000000 9 H 4.164268 1.110921 1.770085 0.000000 10 C 3.377669 1.543420 2.191008 2.189670 0.000000 11 H 4.481311 2.178246 2.641095 2.398878 1.105029 12 H 3.184402 2.175794 2.396876 3.067076 1.106742 13 C 3.274565 2.561985 3.495640 3.010648 1.539035 14 H 4.045453 3.507918 4.334063 3.924913 2.173029 15 H 3.932498 2.778035 3.842364 2.821163 2.169511 16 C 2.160375 3.132551 3.986860 3.807963 2.575667 17 H 2.254344 3.806202 4.478118 4.630471 3.012392 18 H 2.893278 3.986693 4.933097 4.475622 3.499846 19 C 3.547687 4.325921 5.213101 4.463589 4.803880 20 H 3.926510 5.249479 6.138518 5.473709 5.535782 21 H 3.782622 3.972955 4.988880 3.990634 4.235312 22 C 4.729857 4.994810 5.786053 4.872803 5.791578 23 H 4.987015 5.698813 6.376943 5.685078 6.567988 24 H 5.643110 5.754985 6.624424 5.507377 6.427294 25 C 4.985171 4.378747 5.037930 4.029909 5.466652 26 H 5.224188 4.036740 4.797931 3.472075 5.015894 27 H 6.001678 5.324657 5.889594 4.878670 6.489173 28 C 4.177102 3.600061 3.998647 3.479654 4.917212 29 H 4.775525 3.479216 3.681145 3.163038 4.942636 30 H 4.479940 4.459175 4.707681 4.474034 5.784264 11 12 13 14 15 11 H 0.000000 12 H 1.771219 0.000000 13 C 2.175484 2.173180 0.000000 14 H 2.448898 2.535902 1.105842 0.000000 15 H 2.531558 3.084137 1.107509 1.771349 0.000000 16 C 3.518173 2.799138 1.541304 2.173069 2.172702 17 H 3.922721 2.835522 2.173944 2.376615 3.053154 18 H 4.329394 3.854654 2.177887 2.613935 2.384379 19 C 5.647356 5.403195 4.003163 4.881359 3.655930 20 H 6.407887 6.039242 4.540871 5.267064 4.272493 21 H 4.952578 4.970770 3.276069 4.091250 2.731242 22 C 6.532945 6.492162 5.204461 6.147083 4.679318 23 H 7.388637 7.156897 6.033921 6.986820 5.630490 24 H 7.072860 7.211268 5.684938 6.530791 5.005512 25 C 6.078393 6.244739 5.251086 6.282595 4.676124 26 H 5.468030 5.924448 4.791617 5.770155 4.057260 27 H 7.042124 7.277785 6.328173 7.352076 5.706309 28 C 5.621844 5.516528 5.057257 6.157873 4.765574 29 H 5.489664 5.569216 5.359923 6.451408 5.052574 30 H 6.560468 6.252311 5.932804 7.030569 5.736838 16 17 18 19 20 16 C 0.000000 17 H 1.107613 0.000000 18 H 1.105847 1.763097 0.000000 19 C 3.196728 4.110464 2.771520 0.000000 20 H 3.511463 4.246346 2.825213 1.103579 0.000000 21 H 2.801885 3.827436 2.304744 1.107643 1.770973 22 C 4.623917 5.586751 4.272492 1.544552 2.183714 23 H 5.256206 6.112159 4.919428 2.174421 2.482731 24 H 5.212746 6.196119 4.683058 2.173450 2.508004 25 C 5.014707 6.041330 4.948403 2.588280 3.531814 26 H 4.862725 5.948692 4.804841 2.883125 3.877454 27 H 6.117170 7.139364 6.018471 3.530949 4.347245 28 C 4.762937 5.671064 5.008596 3.054303 4.053123 29 H 5.335770 6.238262 5.713388 4.027099 5.074585 30 H 5.431680 6.240629 5.657761 3.532679 4.363495 21 22 23 24 25 21 H 0.000000 22 C 2.179124 0.000000 23 H 3.086048 1.106912 0.000000 24 H 2.480474 1.106086 1.770512 0.000000 25 C 2.881092 1.541240 2.171859 2.170677 0.000000 26 H 2.735521 2.176946 3.084006 2.477346 1.107090 27 H 3.876283 2.178072 2.475346 2.502902 1.104385 28 C 3.471189 2.561634 2.853920 3.508451 1.545373 29 H 4.253792 3.518280 3.879840 4.342704 2.197140 30 H 4.201308 2.906263 2.759658 3.895913 2.194506 26 27 28 29 30 26 H 0.000000 27 H 1.771986 0.000000 28 C 2.173698 2.183168 0.000000 29 H 2.463948 2.573232 1.105474 0.000000 30 H 3.092054 2.480593 1.108697 1.773231 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7021670 0.7228166 0.6147109 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4594793480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000133 -0.000104 Rot= 1.000000 0.000057 0.000039 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) = 0.118333124473E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.46D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.20D-06 Max=8.65D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.95D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.85D-08 Max=2.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.40D-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 0.000014076 0.000569848 -0.000021225 2 6 -0.000005432 0.000173180 0.000120349 3 6 0.000404897 0.000385704 -0.000297308 4 6 0.000322133 0.000579385 0.000811257 5 1 -0.000005367 0.000114488 -0.000033504 6 1 0.000036189 -0.000027792 0.000037036 7 6 0.001402370 0.000211871 -0.002057478 8 1 0.000179082 -0.000158308 -0.000266624 9 1 0.000193432 0.000170531 -0.000293181 10 6 0.000630116 -0.000442865 -0.000781817 11 1 0.000085807 -0.000021925 -0.000119893 12 1 0.000048111 -0.000174776 -0.000012570 13 6 -0.000944379 0.000714758 0.000647153 14 1 -0.000152760 0.000050612 0.000163511 15 1 -0.000122683 0.000185075 -0.000037476 16 6 -0.000893459 0.000258061 0.001128457 17 1 -0.000079713 -0.000048114 0.000174608 18 1 -0.000137691 0.000091661 0.000117815 19 6 -0.000091702 -0.000440102 -0.000499943 20 1 0.000037937 -0.000037650 -0.000091022 21 1 -0.000044655 -0.000043343 -0.000011627 22 6 -0.000431106 -0.001095407 -0.000823994 23 1 0.000016643 -0.000048803 -0.000129284 24 1 -0.000082528 -0.000164093 -0.000122154 25 6 -0.000584532 -0.001076862 0.000482617 26 1 -0.000113234 -0.000151902 0.000099868 27 1 -0.000061478 -0.000114795 0.000006386 28 6 0.000288727 0.000394660 0.001473410 29 1 0.000031325 0.000011026 0.000249270 30 1 0.000059873 0.000135873 0.000087360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057478 RMS 0.000479756 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 24 Maximum DWI gradient std dev = 0.007034916 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.34391 # 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 -0.719445 -0.989354 -0.770040 2 6 0 0.847625 -0.800610 -0.895930 3 6 0 0.557920 0.691235 -0.670650 4 6 0 -0.776395 0.546783 -0.745549 5 1 0 -1.174569 -1.489161 -1.634792 6 1 0 1.169743 -1.008713 -1.935260 7 6 0 1.544115 1.687342 -0.222422 8 1 0 1.790054 2.411664 -1.023553 9 1 0 1.114337 2.287320 0.607767 10 6 0 2.819073 0.959032 0.253847 11 1 0 3.397396 1.623586 0.920848 12 1 0 3.467583 0.749899 -0.618247 13 6 0 2.503959 -0.359209 0.982974 14 1 0 3.435520 -0.775447 1.409239 15 1 0 1.836717 -0.146921 1.841058 16 6 0 1.842050 -1.416511 0.077706 17 1 0 2.626527 -1.950656 -0.493219 18 1 0 1.352660 -2.186551 0.702544 19 6 0 -1.313648 -1.478527 0.552581 20 1 0 -1.432844 -2.575623 0.545521 21 1 0 -0.623934 -1.243617 1.386865 22 6 0 -2.677394 -0.800353 0.808004 23 1 0 -3.401887 -1.146040 0.045869 24 1 0 -3.071077 -1.137416 1.785150 25 6 0 -2.623541 0.739817 0.791234 26 1 0 -2.011407 1.096829 1.641824 27 1 0 -3.638086 1.149685 0.941053 28 6 0 -2.025093 1.289924 -0.523177 29 1 0 -1.860494 2.380922 -0.454049 30 1 0 -2.728888 1.131907 -1.365222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583408 0.000000 3 C 2.113273 1.536321 0.000000 4 C 1.537387 2.115543 1.344200 0.000000 5 H 1.097606 2.260373 2.947069 2.257070 0.000000 6 H 2.219716 1.107823 2.205309 2.760875 2.411827 7 C 3.547998 2.669947 1.471637 2.638049 4.413185 8 H 4.234239 3.350100 2.145360 3.184608 4.937513 9 H 3.999712 3.444931 2.119301 2.904444 4.952773 10 C 4.167213 2.881828 2.457483 3.754481 5.050721 11 H 5.160905 3.959639 3.385966 4.621354 6.092893 12 H 4.536436 3.057019 2.910726 4.250742 5.253221 13 C 3.722966 2.543336 2.761335 3.816979 4.654144 14 H 4.696674 3.465781 3.841572 4.912395 5.570317 15 H 3.749865 2.982736 2.940494 3.741672 4.790718 16 C 2.731738 1.521900 2.579074 3.374689 3.469570 17 H 3.492314 2.156217 3.360090 4.228563 3.995559 18 H 2.809877 2.175089 3.286173 3.755125 3.512319 19 C 1.530260 2.688654 3.115595 2.464886 2.191816 20 H 2.180800 3.229395 4.014296 3.441977 2.449668 21 H 2.173939 2.751889 3.061666 2.788541 3.081217 22 C 2.521807 3.915246 3.857267 2.800375 2.949609 23 H 2.808158 4.366310 4.423692 3.222608 2.811281 24 H 3.475787 4.760027 4.748110 3.808744 3.926382 25 C 3.008852 4.155531 3.501595 2.410584 3.599092 26 H 3.440700 4.267849 3.480443 2.743602 4.257212 27 H 4.002723 5.224918 4.518212 3.376003 4.434795 28 C 2.638326 3.572365 2.655586 1.470019 3.111654 29 H 3.572198 4.201347 2.958156 2.150421 4.103923 30 H 2.981920 4.092225 3.388175 2.130398 3.059178 6 7 8 9 10 6 H 0.000000 7 C 3.216004 0.000000 8 H 3.593741 1.107673 0.000000 9 H 4.163399 1.110809 1.770102 0.000000 10 C 3.374093 1.543627 2.191067 2.189916 0.000000 11 H 4.477587 2.178481 2.642975 2.398108 1.104979 12 H 3.179200 2.176053 2.395797 3.066683 1.106730 13 C 3.273847 2.561767 3.494789 3.012631 1.539052 14 H 4.046459 3.507856 4.334018 3.925657 2.173328 15 H 3.930409 2.776343 3.841163 2.822829 2.169652 16 C 2.161094 3.132530 3.983767 3.811679 2.574646 17 H 2.255872 3.805256 4.473341 4.632421 3.010227 18 H 2.894611 3.987388 4.930955 4.481217 3.499484 19 C 3.546450 4.334763 5.220226 4.481044 4.807319 20 H 3.922108 5.255938 6.141832 5.490010 5.536935 21 H 3.782719 3.985067 4.999853 4.011993 4.241425 22 C 4.729627 5.007149 5.799116 4.893979 5.797729 23 H 4.984328 5.706397 6.384135 5.700874 6.570763 24 H 5.642922 5.771447 6.641941 5.534685 6.436913 25 C 4.987998 4.392569 5.056515 4.049711 5.473471 26 H 5.229584 4.057814 4.825363 3.500973 5.027823 27 H 6.003922 5.338348 5.909059 4.898042 6.496422 28 C 4.181469 3.603837 4.007995 3.482794 4.917235 29 H 4.781835 3.482251 3.694832 3.160037 4.941784 30 H 4.484029 4.457920 4.709071 4.471917 5.781967 11 12 13 14 15 11 H 0.000000 12 H 1.771177 0.000000 13 C 2.175676 2.173155 0.000000 14 H 2.448537 2.537402 1.105786 0.000000 15 H 2.533219 3.084184 1.107514 1.771351 0.000000 16 C 3.517411 2.796434 1.541273 2.173268 2.172855 17 H 3.920335 2.831255 2.174137 2.378011 3.053868 18 H 4.329636 3.852289 2.177914 2.613224 2.385501 19 C 5.652668 5.403415 4.001529 4.876759 3.654880 20 H 6.411352 6.035531 4.538972 5.261901 4.273995 21 H 4.960757 4.973438 3.275518 4.086422 2.732002 22 C 6.541504 6.496015 5.203041 6.142460 4.676683 23 H 7.393691 7.157182 6.031275 6.981852 5.627070 24 H 7.085993 7.217504 5.685958 6.527491 5.007060 25 C 6.086833 6.252083 5.247464 6.276159 4.667155 26 H 5.482009 5.936970 4.789849 5.764419 4.049033 27 H 7.051454 7.285725 6.324811 7.345831 5.697777 28 C 5.621381 5.519978 5.049796 6.149657 4.750548 29 H 5.487195 5.574550 5.349934 6.440673 5.032581 30 H 6.557379 6.253012 5.926224 7.023927 5.723668 16 17 18 19 20 16 C 0.000000 17 H 1.107551 0.000000 18 H 1.105843 1.763018 0.000000 19 C 3.191831 4.103850 2.762786 0.000000 20 H 3.505327 4.236514 2.816925 1.103574 0.000000 21 H 2.797296 3.821009 2.294416 1.107663 1.770998 22 C 4.619346 5.581035 4.263098 1.544333 2.183892 23 H 5.251004 6.105718 4.911172 2.174407 2.484047 24 H 5.208847 6.189913 4.673561 2.173509 2.507774 25 C 5.010028 6.037523 4.937780 2.587243 3.531328 26 H 4.859267 5.946091 4.793723 2.881974 3.876018 27 H 6.112497 7.135449 6.007904 3.530074 4.347121 28 C 4.758219 5.669199 4.999749 3.054133 4.054050 29 H 5.330299 6.236783 5.702971 4.025877 5.074382 30 H 5.428623 6.240437 5.652155 3.534860 4.367659 21 22 23 24 25 21 H 0.000000 22 C 2.179050 0.000000 23 H 3.086230 1.106906 0.000000 24 H 2.481617 1.106080 1.770483 0.000000 25 C 2.878752 1.541202 2.172061 2.170751 0.000000 26 H 2.732723 2.176716 3.083986 2.476953 1.107099 27 H 3.874501 2.177907 2.475378 2.502964 1.104418 28 C 3.468477 2.562576 2.855397 3.509193 1.545456 29 H 4.249155 3.518609 3.881400 4.342606 2.196860 30 H 4.200943 2.908469 2.762815 3.897662 2.194341 26 27 28 29 30 26 H 0.000000 27 H 1.771993 0.000000 28 C 2.173637 2.182976 0.000000 29 H 2.462590 2.573341 1.105508 0.000000 30 H 3.091655 2.479085 1.108754 1.773241 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7031864 0.7226406 0.6143416 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4538441587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000123 -0.000111 Rot= 1.000000 0.000054 0.000040 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) = 0.115621743058E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.44D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=8.58D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.85D-08 Max=2.72D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.39D-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 0.000006879 0.000520615 -0.000004117 2 6 -0.000005285 0.000138948 0.000130150 3 6 0.000387816 0.000340296 -0.000280555 4 6 0.000313467 0.000527383 0.000788471 5 1 -0.000004097 0.000108625 -0.000031449 6 1 0.000032667 -0.000029824 0.000036447 7 6 0.001316444 0.000182289 -0.001975202 8 1 0.000166189 -0.000156292 -0.000253310 9 1 0.000182945 0.000158720 -0.000284916 10 6 0.000591210 -0.000386824 -0.000734248 11 1 0.000077739 -0.000017033 -0.000111589 12 1 0.000046631 -0.000160356 -0.000008746 13 6 -0.000871585 0.000713509 0.000599777 14 1 -0.000142776 0.000053993 0.000152981 15 1 -0.000113265 0.000176359 -0.000037934 16 6 -0.000805637 0.000263196 0.001063513 17 1 -0.000071276 -0.000040545 0.000163393 18 1 -0.000123409 0.000086511 0.000111277 19 6 -0.000148390 -0.000449637 -0.000493445 20 1 0.000026637 -0.000037592 -0.000091266 21 1 -0.000048654 -0.000049252 -0.000010900 22 6 -0.000449748 -0.001019876 -0.000816867 23 1 0.000013472 -0.000039585 -0.000126944 24 1 -0.000084236 -0.000154737 -0.000121830 25 6 -0.000537394 -0.001009821 0.000469772 26 1 -0.000105421 -0.000147913 0.000095321 27 1 -0.000055324 -0.000104556 0.000007883 28 6 0.000308216 0.000389425 0.001434787 29 1 0.000036221 0.000008812 0.000241957 30 1 0.000059963 0.000135161 0.000087590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975202 RMS 0.000456438 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007426931 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.52228 # 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 -0.719409 -0.986644 -0.770026 2 6 0 0.847575 -0.799928 -0.895211 3 6 0 0.559954 0.692871 -0.672162 4 6 0 -0.774755 0.549514 -0.741330 5 1 0 -1.174914 -1.482458 -1.637042 6 1 0 1.171797 -1.010713 -1.933132 7 6 0 1.551086 1.688183 -0.232931 8 1 0 1.801039 2.403186 -1.041192 9 1 0 1.124929 2.298570 0.591368 10 6 0 2.822199 0.957109 0.249976 11 1 0 3.402293 1.622973 0.914046 12 1 0 3.471338 0.739813 -0.619635 13 6 0 2.499394 -0.355398 0.986088 14 1 0 3.427374 -0.772435 1.419185 15 1 0 1.828842 -0.135600 1.839696 16 6 0 1.837887 -1.415059 0.083328 17 1 0 2.622577 -1.953368 -0.483262 18 1 0 1.344914 -2.181407 0.709876 19 6 0 -1.314584 -1.480988 0.549923 20 1 0 -1.431508 -2.578299 0.539616 21 1 0 -0.627113 -1.246922 1.386314 22 6 0 -2.679867 -0.805712 0.803575 23 1 0 -3.401403 -1.148553 0.037367 24 1 0 -3.076801 -1.147338 1.777809 25 6 0 -2.626364 0.734491 0.793779 26 1 0 -2.017666 1.087643 1.648447 27 1 0 -3.641670 1.143251 0.941696 28 6 0 -2.023335 1.292007 -0.515501 29 1 0 -1.857841 2.382386 -0.438611 30 1 0 -2.725415 1.140479 -1.360238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583027 0.000000 3 C 2.113555 1.536530 0.000000 4 C 1.537422 2.115804 1.344166 0.000000 5 H 1.097740 2.259784 2.944964 2.256399 0.000000 6 H 2.220373 1.107624 2.206036 2.764736 2.411901 7 C 3.549411 2.669127 1.471704 2.639048 4.410847 8 H 4.232863 3.345196 2.145146 3.187590 4.930472 9 H 4.005946 3.447830 2.119900 2.905870 4.954923 10 C 4.166721 2.880585 2.457217 3.753252 5.048686 11 H 5.160875 3.958592 3.385268 4.619559 6.091189 12 H 4.534935 3.054648 2.912236 4.252097 5.249882 13 C 3.720632 2.542715 2.758639 3.810891 4.653129 14 H 4.694075 3.465912 3.839655 4.906451 5.570073 15 H 3.745465 2.980593 2.933577 3.729584 4.787931 16 C 2.729746 1.522052 2.578225 3.371277 3.470041 17 H 3.490796 2.156561 3.360458 4.227633 3.996736 18 H 2.806956 2.175347 3.284458 3.749257 3.513700 19 C 1.529992 2.688343 3.119783 2.466108 2.191420 20 H 2.180737 3.227313 4.016824 3.443161 2.450417 21 H 2.173951 2.753155 3.067449 2.788521 3.081597 22 C 2.520387 3.915195 3.862640 2.802288 2.946095 23 H 2.805564 4.364064 4.425677 3.223209 2.805778 24 H 3.474850 4.760930 4.755493 3.811140 3.923096 25 C 3.007369 4.156366 3.507611 2.412308 3.595895 26 H 3.440516 4.271150 3.490730 2.746897 4.255595 27 H 4.000757 5.225274 4.523386 3.377026 4.430476 28 C 2.637661 3.572463 2.656480 1.470118 3.110519 29 H 3.571586 4.201771 2.958841 2.150380 4.103614 30 H 2.982795 4.092394 3.386363 2.130109 3.059489 6 7 8 9 10 6 H 0.000000 7 C 3.212256 0.000000 8 H 3.584161 1.107695 0.000000 9 H 4.162529 1.110698 1.770119 0.000000 10 C 3.370773 1.543826 2.191123 2.190157 0.000000 11 H 4.474131 2.178710 2.644939 2.397277 1.104932 12 H 3.174509 2.176307 2.394664 3.066249 1.106717 13 C 3.273193 2.561547 3.493901 3.014714 1.539070 14 H 4.047522 3.507790 4.333935 3.926525 2.173617 15 H 3.928328 2.774729 3.840016 2.824712 2.169788 16 C 2.161777 3.132473 3.980564 3.815422 2.573678 17 H 2.257317 3.804163 4.468307 4.634301 3.008049 18 H 2.895856 3.988123 4.928770 4.486940 3.499165 19 C 3.545252 4.343797 5.227385 4.498666 4.811160 20 H 3.917780 5.262658 6.145201 5.506532 5.538684 21 H 3.782934 3.997668 5.011187 4.033870 4.248149 22 C 4.729366 5.019444 5.811945 4.915086 5.804027 23 H 4.981568 5.713780 6.390895 5.716402 6.573601 24 H 5.642724 5.787970 6.659302 5.562056 6.446795 25 C 4.990772 4.406217 5.074796 4.069338 5.480157 26 H 5.234833 4.078753 4.852557 3.529825 5.039549 27 H 6.006135 5.351768 5.928099 4.917109 6.503440 28 C 4.185817 3.607393 4.017077 3.485670 4.917043 29 H 4.788050 3.484968 3.708225 3.156707 4.940480 30 H 4.488218 4.456373 4.710096 4.469351 5.779484 11 12 13 14 15 11 H 0.000000 12 H 1.771135 0.000000 13 C 2.175861 2.173133 0.000000 14 H 2.448219 2.538822 1.105731 0.000000 15 H 2.534789 3.084226 1.107519 1.771353 0.000000 16 C 3.516689 2.793885 1.541249 2.173465 2.173000 17 H 3.917990 2.827051 2.174321 2.379413 3.054576 18 H 4.329874 3.850040 2.177941 2.612462 2.386631 19 C 5.658277 5.404153 4.000453 4.872764 3.654410 20 H 6.415335 6.032548 4.537909 5.257711 4.276315 21 H 4.969452 4.976771 3.275675 4.082289 2.733552 22 C 6.550068 6.500115 5.202003 6.138279 4.674511 23 H 7.398663 7.157663 6.028978 6.977326 5.624049 24 H 7.099252 7.224071 5.687525 6.524833 5.009269 25 C 6.094963 6.259372 5.243876 6.269745 4.658311 26 H 5.495624 5.949315 4.787997 5.758551 4.040857 27 H 7.060334 7.293517 6.321439 7.339566 5.689320 28 C 5.620551 5.523331 5.042201 6.141267 4.735428 29 H 5.484104 5.579512 5.339543 6.429448 5.012242 30 H 6.553929 6.253701 5.919589 7.017211 5.710448 16 17 18 19 20 16 C 0.000000 17 H 1.107492 0.000000 18 H 1.105836 1.762953 0.000000 19 C 3.187496 4.097786 2.754833 0.000000 20 H 3.500039 4.227579 2.809810 1.103571 0.000000 21 H 2.793254 3.815084 2.284671 1.107679 1.771020 22 C 4.615209 5.575749 4.254431 1.544129 2.184065 23 H 5.246265 6.099764 4.903732 2.174406 2.485340 24 H 5.205487 6.184257 4.664906 2.173576 2.507540 25 C 5.005481 6.033805 4.927530 2.586229 3.530844 26 H 4.855760 5.943382 4.782735 2.880789 3.874561 27 H 6.107969 7.131644 5.997759 3.529227 4.347001 28 C 4.753508 5.667274 4.991117 3.054006 4.054971 29 H 5.324604 6.234974 5.692527 4.024672 5.074158 30 H 5.425715 6.240352 5.646936 3.537125 4.371836 21 22 23 24 25 21 H 0.000000 22 C 2.179002 0.000000 23 H 3.086425 1.106901 0.000000 24 H 2.482772 1.106073 1.770454 0.000000 25 C 2.876474 1.541163 2.172256 2.170828 0.000000 26 H 2.729935 2.176491 3.083972 2.476620 1.107108 27 H 3.872747 2.177751 2.475460 2.502991 1.104450 28 C 3.465904 2.563478 2.856757 3.509909 1.545535 29 H 4.244634 3.518909 3.882868 4.342503 2.196581 30 H 4.200727 2.910640 2.765850 3.899349 2.194180 26 27 28 29 30 26 H 0.000000 27 H 1.771999 0.000000 28 C 2.173584 2.182787 0.000000 29 H 2.461242 2.573470 1.105544 0.000000 30 H 3.091260 2.477586 1.108810 1.773250 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042282 0.7224308 0.6139494 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4451494810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000113 -0.000117 Rot= 1.000000 0.000050 0.000040 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) = 0.113042566670E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.19D-06 Max=8.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.85D-08 Max=2.66D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.38D-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 0.000000777 0.000474318 0.000010182 2 6 -0.000004994 0.000108190 0.000138080 3 6 0.000370165 0.000298582 -0.000264873 4 6 0.000303961 0.000478591 0.000763238 5 1 -0.000002888 0.000102874 -0.000029473 6 1 0.000029529 -0.000031452 0.000035819 7 6 0.001232220 0.000154955 -0.001891528 8 1 0.000153735 -0.000153682 -0.000239861 9 1 0.000172557 0.000147138 -0.000276136 10 6 0.000553103 -0.000334555 -0.000688909 11 1 0.000070137 -0.000012482 -0.000103757 12 1 0.000045018 -0.000146646 -0.000005400 13 6 -0.000801562 0.000708388 0.000554326 14 1 -0.000132921 0.000056617 0.000142546 15 1 -0.000104027 0.000167674 -0.000037918 16 6 -0.000726281 0.000265907 0.001003158 17 1 -0.000063827 -0.000034120 0.000153089 18 1 -0.000110672 0.000081875 0.000105326 19 6 -0.000196588 -0.000455361 -0.000485941 20 1 0.000016705 -0.000037255 -0.000091004 21 1 -0.000051891 -0.000054119 -0.000010398 22 6 -0.000463148 -0.000947276 -0.000807625 23 1 0.000010862 -0.000031001 -0.000124270 24 1 -0.000085307 -0.000145604 -0.000121274 25 6 -0.000491365 -0.000945514 0.000456775 26 1 -0.000097730 -0.000143780 0.000090674 27 1 -0.000049416 -0.000094911 0.000009467 28 6 0.000323768 0.000382297 0.001393774 29 1 0.000040322 0.000006557 0.000234254 30 1 0.000059756 0.000133796 0.000087657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891528 RMS 0.000433932 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 = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007835192 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.70065 # 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 -0.719403 -0.984049 -0.769938 2 6 0 0.847526 -0.799377 -0.894413 3 6 0 0.561992 0.694362 -0.673664 4 6 0 -0.773089 0.552117 -0.737042 5 1 0 -1.175203 -1.475799 -1.639290 6 1 0 1.173759 -1.012918 -1.930935 7 6 0 1.557944 1.688919 -0.243505 8 1 0 1.811775 2.394462 -1.058869 9 1 0 1.135376 2.309662 0.574737 10 6 0 2.825274 0.955371 0.246157 11 1 0 3.406936 1.622608 0.907397 12 1 0 3.475150 0.730107 -0.620855 13 6 0 2.494985 -0.351426 0.989112 14 1 0 3.419441 -0.769100 1.428943 15 1 0 1.821201 -0.124270 1.838246 16 6 0 1.833937 -1.413524 0.088909 17 1 0 2.618864 -1.955805 -0.473439 18 1 0 1.337599 -2.176270 0.717182 19 6 0 -1.315823 -1.483600 0.547172 20 1 0 -1.430741 -2.581084 0.533436 21 1 0 -0.630646 -1.250694 1.385782 22 6 0 -2.682529 -0.810945 0.798975 23 1 0 -3.401079 -1.150649 0.028582 24 1 0 -3.082885 -1.157185 1.770166 25 6 0 -2.629076 0.729249 0.796382 26 1 0 -2.023723 1.078272 1.655124 27 1 0 -3.645039 1.137116 0.942477 28 6 0 -2.021406 1.294152 -0.507665 29 1 0 -1.854788 2.383815 -0.422898 30 1 0 -2.721815 1.149384 -1.355041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582676 0.000000 3 C 2.113837 1.536723 0.000000 4 C 1.537455 2.116056 1.344131 0.000000 5 H 1.097882 2.259163 2.942767 2.255701 0.000000 6 H 2.220993 1.107432 2.206761 2.768560 2.411832 7 C 3.550803 2.668332 1.471768 2.640002 4.408373 8 H 4.231392 3.340274 2.144920 3.190506 4.923194 9 H 4.012093 3.450708 2.120488 2.907227 4.956854 10 C 4.166358 2.879502 2.456959 3.752001 5.046713 11 H 5.160890 3.957665 3.384539 4.617655 6.089478 12 H 4.533744 3.052633 2.913857 4.253553 5.246810 13 C 3.718435 2.542135 2.755896 3.804774 4.652203 14 H 4.691621 3.466071 3.837667 4.900449 5.569939 15 H 3.741192 2.978463 2.926681 3.717519 4.785219 16 C 2.727933 1.522204 2.577314 3.367866 3.470659 17 H 3.489449 2.156892 3.360684 4.226642 3.998069 18 H 2.804314 2.175602 3.282765 3.743510 3.515365 19 C 1.529721 2.688198 3.124124 2.467369 2.190993 20 H 2.180666 3.225482 4.019530 3.444353 2.451059 21 H 2.173961 2.754626 3.073588 2.788691 3.081927 22 C 2.518991 3.915224 3.868013 2.804148 2.942651 23 H 2.802994 4.361876 4.427544 3.223651 2.800365 24 H 3.473924 4.761947 4.762946 3.813524 3.919841 25 C 3.005927 4.157192 3.513568 2.414012 3.592838 26 H 3.440254 4.274316 3.500937 2.750161 4.253990 27 H 3.998881 5.225639 4.528471 3.378033 4.426390 28 C 2.637082 3.572564 2.657301 1.470214 3.109544 29 H 3.571000 4.202088 2.959385 2.150321 4.103421 30 H 2.983879 4.092682 3.384480 2.129833 3.060130 6 7 8 9 10 6 H 0.000000 7 C 3.208573 0.000000 8 H 3.574605 1.107718 0.000000 9 H 4.161659 1.110588 1.770135 0.000000 10 C 3.367698 1.544017 2.191177 2.190394 0.000000 11 H 4.470929 2.178932 2.646980 2.396391 1.104887 12 H 3.170307 2.176555 2.393481 3.065775 1.106703 13 C 3.272596 2.561328 3.492979 3.016892 1.539088 14 H 4.048619 3.507721 4.333811 3.927517 2.173894 15 H 3.926271 2.773202 3.838929 2.826807 2.169916 16 C 2.162428 3.132383 3.977266 3.819179 2.572769 17 H 2.258686 3.802951 4.463064 4.636121 3.005888 18 H 2.897025 3.988879 4.926539 4.492746 3.498888 19 C 3.544090 4.352997 5.234558 4.516411 4.815379 20 H 3.913527 5.269611 6.148610 5.523229 5.541002 21 H 3.783255 4.010714 5.022838 4.056200 4.255449 22 C 4.729075 5.031669 5.824515 4.936078 5.810454 23 H 4.978737 5.720934 6.397203 5.731620 6.576484 24 H 5.642515 5.804522 6.676475 5.589437 6.456922 25 C 4.993491 4.419668 5.092744 4.088756 5.486694 26 H 5.239922 4.099515 4.879463 3.558576 5.051046 27 H 6.008323 5.364892 5.946689 4.935834 6.510211 28 C 4.190149 3.610730 4.025889 3.488285 4.916639 29 H 4.794170 3.487377 3.721324 3.153071 4.938732 30 H 4.492516 4.454543 4.710772 4.466342 5.776823 11 12 13 14 15 11 H 0.000000 12 H 1.771092 0.000000 13 C 2.176038 2.173115 0.000000 14 H 2.447944 2.540156 1.105676 0.000000 15 H 2.536261 3.084265 1.107526 1.771357 0.000000 16 C 3.516013 2.791505 1.541233 2.173659 2.173135 17 H 3.915712 2.822956 2.174496 2.380808 3.055270 18 H 4.330105 3.847920 2.177967 2.611665 2.387752 19 C 5.664163 5.405387 3.999924 4.869369 3.654527 20 H 6.419812 6.030269 4.537658 5.254473 4.279438 21 H 4.978632 4.980735 3.276522 4.078847 2.735892 22 C 6.558621 6.504442 5.201342 6.134545 4.672813 23 H 7.403536 7.158320 6.027018 6.973241 5.621436 24 H 7.112622 7.230953 5.689633 6.522828 5.012146 25 C 6.102774 6.266589 5.240325 6.263365 4.649617 26 H 5.508852 5.961452 4.786056 5.752562 4.032751 27 H 7.068754 7.301147 6.318056 7.333293 5.680957 28 C 5.619358 5.526581 5.034487 6.132722 4.720260 29 H 5.480407 5.584100 5.328775 6.417762 4.991609 30 H 6.550127 6.254375 5.912909 7.010433 5.697216 16 17 18 19 20 16 C 0.000000 17 H 1.107436 0.000000 18 H 1.105829 1.762902 0.000000 19 C 3.183694 4.092236 2.747608 0.000000 20 H 3.495558 4.219488 2.803810 1.103570 0.000000 21 H 2.789724 3.809619 2.275457 1.107691 1.771040 22 C 4.611481 5.570863 4.246438 1.543941 2.184233 23 H 5.241960 6.094262 4.897055 2.174416 2.486615 24 H 5.202641 6.179118 4.657037 2.173653 2.507302 25 C 5.001048 6.030161 4.917604 2.585235 3.530361 26 H 4.852177 5.940540 4.771820 2.879560 3.873073 27 H 6.103566 7.127935 5.987985 3.528407 4.346888 28 C 4.748799 5.665289 4.982670 3.053921 4.055888 29 H 5.318686 6.232850 5.682032 4.023483 5.073914 30 H 5.422949 6.240375 5.642068 3.539468 4.376026 21 22 23 24 25 21 H 0.000000 22 C 2.178978 0.000000 23 H 3.086633 1.106896 0.000000 24 H 2.483943 1.106065 1.770425 0.000000 25 C 2.874246 1.541124 2.172446 2.170906 0.000000 26 H 2.727140 2.176271 3.083965 2.476354 1.107117 27 H 3.871011 2.177604 2.475598 2.502979 1.104482 28 C 3.463466 2.564337 2.857991 3.510599 1.545612 29 H 4.240224 3.519178 3.884236 4.342399 2.196304 30 H 4.200652 2.912768 2.768748 3.900968 2.194022 26 27 28 29 30 26 H 0.000000 27 H 1.772003 0.000000 28 C 2.173538 2.182602 0.000000 29 H 2.459910 2.573617 1.105582 0.000000 30 H 3.090871 2.476102 1.108863 1.773259 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7052908 0.7221895 0.6135377 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4336614789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000065 -0.000104 -0.000121 Rot= 1.000000 0.000047 0.000040 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) = 0.110591219166E-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=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.18D-06 Max=8.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.58D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.37D-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 -0.000004326 0.000430944 0.000021736 2 6 -0.000004558 0.000080793 0.000144279 3 6 0.000352061 0.000260459 -0.000250133 4 6 0.000293688 0.000432978 0.000735769 5 1 -0.000001739 0.000097245 -0.000027587 6 1 0.000026759 -0.000032694 0.000035162 7 6 0.001149946 0.000129843 -0.001806627 8 1 0.000141737 -0.000150491 -0.000226330 9 1 0.000162309 0.000135814 -0.000266843 10 6 0.000515947 -0.000286207 -0.000645914 11 1 0.000063034 -0.000008305 -0.000096427 12 1 0.000043258 -0.000133685 -0.000002532 13 6 -0.000734462 0.000699680 0.000510935 14 1 -0.000123242 0.000058525 0.000132279 15 1 -0.000095015 0.000159068 -0.000037475 16 6 -0.000654979 0.000266462 0.000947127 17 1 -0.000057319 -0.000028727 0.000143645 18 1 -0.000099374 0.000077722 0.000099896 19 6 -0.000236762 -0.000457516 -0.000477599 20 1 0.000008058 -0.000036658 -0.000090297 21 1 -0.000054399 -0.000058021 -0.000010111 22 6 -0.000471478 -0.000877624 -0.000796041 23 1 0.000008763 -0.000023069 -0.000121215 24 1 -0.000085721 -0.000136683 -0.000120433 25 6 -0.000446671 -0.000883962 0.000443538 26 1 -0.000090214 -0.000139492 0.000085943 27 1 -0.000043779 -0.000085877 0.000011087 28 6 0.000335545 0.000373389 0.001350445 29 1 0.000043662 0.000004276 0.000226186 30 1 0.000059271 0.000131812 0.000087537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806627 RMS 0.000412151 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 = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.008260359 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 10.87902 # 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 -0.719425 -0.981568 -0.769786 2 6 0 0.847479 -0.798955 -0.893540 3 6 0 0.564029 0.695713 -0.675160 4 6 0 -0.771398 0.554591 -0.732697 5 1 0 -1.175432 -1.469190 -1.641539 6 1 0 1.175640 -1.015317 -1.928669 7 6 0 1.564678 1.689549 -0.254126 8 1 0 1.822247 2.385515 -1.076549 9 1 0 1.145658 2.320575 0.557905 10 6 0 2.828295 0.953817 0.242387 11 1 0 3.411326 1.622490 0.900893 12 1 0 3.479010 0.720782 -0.621918 13 6 0 2.490738 -0.347304 0.992045 14 1 0 3.411739 -0.765456 1.438486 15 1 0 1.813817 -0.112944 1.836726 16 6 0 1.830184 -1.411912 0.094462 17 1 0 2.615362 -1.958006 -0.463725 18 1 0 1.330673 -2.171122 0.724486 19 6 0 -1.317349 -1.486354 0.544328 20 1 0 -1.430517 -2.583969 0.526993 21 1 0 -0.634510 -1.254911 1.385257 22 6 0 -2.685365 -0.816047 0.794207 23 1 0 -3.400901 -1.152328 0.019524 24 1 0 -3.089311 -1.166947 1.762222 25 6 0 -2.631668 0.724093 0.799044 26 1 0 -2.029560 1.068722 1.661843 27 1 0 -3.648184 1.131278 0.943408 28 6 0 -2.019314 1.296353 -0.499679 29 1 0 -1.851351 2.385200 -0.406931 30 1 0 -2.718099 1.158600 -1.349628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582356 0.000000 3 C 2.114114 1.536901 0.000000 4 C 1.537486 2.116299 1.344095 0.000000 5 H 1.098031 2.258515 2.940480 2.254979 0.000000 6 H 2.221581 1.107247 2.207482 2.772349 2.411635 7 C 3.552168 2.667560 1.471828 2.640912 4.405764 8 H 4.229828 3.335343 2.144681 3.193354 4.915694 9 H 4.018140 3.453559 2.121065 2.908515 4.958562 10 C 4.166116 2.878571 2.456707 3.750728 5.044797 11 H 5.160948 3.956854 3.383779 4.615648 6.087758 12 H 4.532848 3.050956 2.915575 4.255098 5.243990 13 C 3.716380 2.541597 2.753119 3.798642 4.651365 14 H 4.689316 3.466251 3.835618 4.894405 5.569913 15 H 3.737074 2.976368 2.919840 3.705519 4.782608 16 C 2.726284 1.522358 2.576344 3.364455 3.471413 17 H 3.488253 2.157209 3.360788 4.225593 3.999538 18 H 2.801925 2.175851 3.281081 3.737860 3.517292 19 C 1.529450 2.688208 3.128602 2.468666 2.190536 20 H 2.180591 3.223888 4.022400 3.445550 2.451598 21 H 2.173968 2.756285 3.080057 2.789044 3.082208 22 C 2.517616 3.915325 3.873373 2.805950 2.939277 23 H 2.800443 4.359735 4.429279 3.223925 2.795039 24 H 3.473009 4.763068 4.770454 3.815893 3.916615 25 C 3.004527 4.158002 3.519455 2.415692 3.589925 26 H 3.439907 4.277330 3.511043 2.753385 4.252395 27 H 3.997097 5.226009 4.533456 3.379023 4.422544 28 C 2.636588 3.572667 2.658049 1.470307 3.108732 29 H 3.570441 4.202298 2.959793 2.150244 4.103346 30 H 2.985169 4.093090 3.382534 2.129571 3.061097 6 7 8 9 10 6 H 0.000000 7 C 3.204957 0.000000 8 H 3.565090 1.107741 0.000000 9 H 4.160785 1.110480 1.770150 0.000000 10 C 3.364854 1.544200 2.191229 2.190627 0.000000 11 H 4.467968 2.179145 2.649087 2.395458 1.104844 12 H 3.166568 2.176798 2.392256 3.065265 1.106688 13 C 3.272048 2.561113 3.492029 3.019155 1.539106 14 H 4.049729 3.507652 4.333648 3.928630 2.174158 15 H 3.924251 2.771771 3.837909 2.829105 2.170038 16 C 2.163048 3.132263 3.973888 3.822933 2.571922 17 H 2.259983 3.801648 4.457663 4.637889 3.003772 18 H 2.898129 3.989640 4.924258 4.498591 3.498648 19 C 3.542963 4.362336 5.241725 4.534236 4.819955 20 H 3.909348 5.276770 6.152040 5.540053 5.543862 21 H 3.783670 4.024159 5.034764 4.078923 4.263291 22 C 4.728755 5.043797 5.836805 4.956912 5.816990 23 H 4.975837 5.727838 6.403045 5.746487 6.579391 24 H 5.642294 5.821070 6.693431 5.616775 6.467272 25 C 4.996155 4.432899 5.110336 4.107931 5.493072 26 H 5.244836 4.120062 4.906033 3.587175 5.062293 27 H 6.010489 5.377703 5.964810 4.954187 6.516725 28 C 4.194468 3.613849 4.034433 3.490640 4.916026 29 H 4.800195 3.489489 3.734128 3.149150 4.936553 30 H 4.496933 4.452439 4.711118 4.462901 5.773987 11 12 13 14 15 11 H 0.000000 12 H 1.771049 0.000000 13 C 2.176207 2.173101 0.000000 14 H 2.447711 2.541396 1.105624 0.000000 15 H 2.537627 3.084299 1.107534 1.771362 0.000000 16 C 3.515386 2.789303 1.541226 2.173849 2.173262 17 H 3.913527 2.819010 2.174663 2.382183 3.055945 18 H 4.330327 3.845942 2.177992 2.610848 2.388849 19 C 5.670310 5.407091 3.999926 4.866568 3.655235 20 H 6.424760 6.028667 4.538191 5.252166 4.283347 21 H 4.988270 4.985295 3.278039 4.076093 2.739017 22 C 6.567152 6.508976 5.201048 6.131259 4.671599 23 H 7.408297 7.159131 6.025385 6.969590 5.619236 24 H 7.126089 7.238128 5.692270 6.521477 5.015689 25 C 6.110260 6.273717 5.236810 6.257029 4.641093 26 H 5.521680 5.973355 4.784021 5.746463 4.024732 27 H 7.076707 7.308601 6.314660 7.327020 5.672703 28 C 5.617813 5.529719 5.026671 6.124042 4.705082 29 H 5.476121 5.588314 5.317654 6.405647 4.970732 30 H 6.545983 6.255030 5.906197 7.003605 5.684007 16 17 18 19 20 16 C 0.000000 17 H 1.107382 0.000000 18 H 1.105822 1.762864 0.000000 19 C 3.180391 4.087156 2.741055 0.000000 20 H 3.491844 4.212183 2.798859 1.103570 0.000000 21 H 2.786669 3.804569 2.266717 1.107699 1.771056 22 C 4.608132 5.566342 4.239062 1.543767 2.184398 23 H 5.238058 6.089176 4.891084 2.174438 2.487877 24 H 5.200276 6.174457 4.649895 2.173738 2.507058 25 C 4.996707 6.026572 4.907950 2.584258 3.529879 26 H 4.848490 5.937544 4.760923 2.878280 3.871548 27 H 6.099266 7.124304 5.978527 3.527613 4.346781 28 C 4.744085 5.663247 4.974372 3.053877 4.056802 29 H 5.312547 6.230424 5.671459 4.022310 5.073653 30 H 5.420314 6.240502 5.637513 3.541885 4.380228 21 22 23 24 25 21 H 0.000000 22 C 2.178979 0.000000 23 H 3.086854 1.106892 0.000000 24 H 2.485134 1.106055 1.770395 0.000000 25 C 2.872062 1.541083 2.172631 2.170987 0.000000 26 H 2.724323 2.176058 3.083966 2.476160 1.107125 27 H 3.869284 2.177466 2.475796 2.502926 1.104512 28 C 3.461159 2.565151 2.859090 3.511260 1.545685 29 H 4.235924 3.519417 3.885495 4.342295 2.196030 30 H 4.200711 2.914847 2.771495 3.902510 2.193868 26 27 28 29 30 26 H 0.000000 27 H 1.772006 0.000000 28 C 2.173500 2.182423 0.000000 29 H 2.458597 2.573781 1.105622 0.000000 30 H 3.090489 2.474636 1.108913 1.773267 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7063723 0.7219194 0.6131096 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4196602612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000094 -0.000126 Rot= 1.000000 0.000043 0.000040 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) = 0.108263815407E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=8.38D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.94D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.36D-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 -0.000008519 0.000390450 0.000030667 2 6 -0.000003978 0.000056613 0.000148906 3 6 0.000333616 0.000225807 -0.000236193 4 6 0.000282716 0.000390501 0.000706304 5 1 -0.000000649 0.000091750 -0.000025798 6 1 0.000024333 -0.000033567 0.000034483 7 6 0.001069849 0.000106918 -0.001720672 8 1 0.000130209 -0.000146736 -0.000212767 9 1 0.000152240 0.000124776 -0.000257054 10 6 0.000479891 -0.000241876 -0.000605337 11 1 0.000056450 -0.000004527 -0.000089618 12 1 0.000041338 -0.000121497 -0.000000134 13 6 -0.000670402 0.000687684 0.000469690 14 1 -0.000113784 0.000059763 0.000122245 15 1 -0.000086272 0.000150579 -0.000036659 16 6 -0.000591236 0.000265124 0.000895090 17 1 -0.000051690 -0.000024254 0.000134997 18 1 -0.000089398 0.000074016 0.000094922 19 6 -0.000269431 -0.000456372 -0.000468556 20 1 0.000000608 -0.000035819 -0.000089198 21 1 -0.000056220 -0.000061035 -0.000010024 22 6 -0.000474977 -0.000810925 -0.000781954 23 1 0.000007116 -0.000015799 -0.000117753 24 1 -0.000085474 -0.000127962 -0.000119264 25 6 -0.000403511 -0.000825150 0.000429977 26 1 -0.000082914 -0.000135043 0.000081144 27 1 -0.000038428 -0.000077460 0.000012696 28 6 0.000343720 0.000362820 0.001304876 29 1 0.000046270 0.000001985 0.000217771 30 1 0.000058526 0.000129237 0.000087212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720672 RMS 0.000391016 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.008704621 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 11.05740 # 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 -0.719471 -0.979200 -0.769578 2 6 0 0.847436 -0.798654 -0.892594 3 6 0 0.566061 0.696928 -0.676650 4 6 0 -0.769688 0.556940 -0.728308 5 1 0 -1.175600 -1.462637 -1.643793 6 1 0 1.177455 -1.017903 -1.926333 7 6 0 1.571279 1.690076 -0.264776 8 1 0 1.832443 2.376369 -1.094197 9 1 0 1.155761 2.331289 0.540903 10 6 0 2.831257 0.952445 0.238662 11 1 0 3.415471 1.622617 0.894522 12 1 0 3.482903 0.711836 -0.622842 13 6 0 2.486658 -0.343040 0.994886 14 1 0 3.404284 -0.761523 1.447793 15 1 0 1.806711 -0.101631 1.835152 16 6 0 1.826609 -1.410228 0.099998 17 1 0 2.612040 -1.960011 -0.454093 18 1 0 1.324088 -2.165943 0.731815 19 6 0 -1.319145 -1.489242 0.541389 20 1 0 -1.430808 -2.586946 0.520296 21 1 0 -0.638686 -1.259550 1.384729 22 6 0 -2.688361 -0.821015 0.789276 23 1 0 -3.400853 -1.153591 0.010207 24 1 0 -3.096059 -1.176618 1.753985 25 6 0 -2.634134 0.719022 0.801764 26 1 0 -2.035163 1.059000 1.668592 27 1 0 -3.651100 1.125736 0.944504 28 6 0 -2.017066 1.298603 -0.491554 29 1 0 -1.847547 2.386533 -0.390733 30 1 0 -2.714276 1.168106 -1.343999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582064 0.000000 3 C 2.114387 1.537065 0.000000 4 C 1.537514 2.116533 1.344058 0.000000 5 H 1.098188 2.257841 2.938106 2.254233 0.000000 6 H 2.222140 1.107068 2.208202 2.776105 2.411324 7 C 3.553504 2.666811 1.471885 2.641777 4.403025 8 H 4.228177 3.330413 2.144432 3.196136 4.907987 9 H 4.024076 3.456374 2.121631 2.909736 4.960042 10 C 4.165989 2.877782 2.456460 3.749434 5.042931 11 H 5.161048 3.956152 3.382989 4.613545 6.086030 12 H 4.532226 3.049596 2.917376 4.256717 5.241404 13 C 3.714470 2.541104 2.750319 3.792512 4.650618 14 H 4.687160 3.466448 3.833516 4.888334 5.569991 15 H 3.733141 2.974331 2.913084 3.693626 4.780123 16 C 2.724788 1.522511 2.575319 3.361041 3.472292 17 H 3.487189 2.157513 3.360787 4.224490 4.001123 18 H 2.799763 2.176093 3.279392 3.732285 3.519459 19 C 1.529178 2.688362 3.133203 2.469998 2.190053 20 H 2.180510 3.222521 4.025419 3.446754 2.452037 21 H 2.173974 2.758112 3.086828 2.789575 3.082445 22 C 2.516263 3.915488 3.878706 2.807691 2.935975 23 H 2.797908 4.357636 4.430870 3.224027 2.789799 24 H 3.472106 4.764282 4.778000 3.818246 3.913422 25 C 3.003167 4.158788 3.525259 2.417344 3.587159 26 H 3.439474 4.280178 3.521026 2.756560 4.250812 27 H 3.995407 5.226378 4.538333 3.379995 4.418943 28 C 2.636178 3.572771 2.658726 1.470398 3.108081 29 H 3.569907 4.202405 2.960070 2.150151 4.103386 30 H 2.986658 4.093617 3.380529 2.129324 3.062386 6 7 8 9 10 6 H 0.000000 7 C 3.201409 0.000000 8 H 3.555635 1.107765 0.000000 9 H 4.159905 1.110373 1.770165 0.000000 10 C 3.362222 1.544375 2.191278 2.190855 0.000000 11 H 4.465231 2.179350 2.651249 2.394484 1.104803 12 H 3.163254 2.177033 2.390995 3.064722 1.106673 13 C 3.271540 2.560904 3.491053 3.021494 1.539125 14 H 4.050830 3.507584 4.333447 3.929860 2.174408 15 H 3.922281 2.770441 3.836956 2.831593 2.170150 16 C 2.163640 3.132114 3.970447 3.826668 2.571142 17 H 2.261215 3.800285 4.452156 4.639615 3.001727 18 H 2.899181 3.990386 4.921925 4.504429 3.498443 19 C 3.541867 4.371786 5.248866 4.552100 4.824864 20 H 3.905243 5.284107 6.155477 5.556960 5.547234 21 H 3.784164 4.037958 5.046926 4.101977 4.271638 22 C 4.728407 5.055802 5.848796 4.977548 5.823617 23 H 4.972877 5.734471 6.408410 5.760969 6.582307 24 H 5.642061 5.837583 6.710141 5.644019 6.477823 25 C 4.998763 4.445891 5.127551 4.126834 5.499279 26 H 5.249564 4.140361 4.932225 3.615577 5.073272 27 H 6.012639 5.390183 5.982444 4.972139 6.522974 28 C 4.198780 3.616752 4.042707 3.492741 4.915208 29 H 4.806130 3.491315 3.746638 3.144973 4.933958 30 H 4.501479 4.450074 4.711153 4.459040 5.770984 11 12 13 14 15 11 H 0.000000 12 H 1.771006 0.000000 13 C 2.176367 2.173089 0.000000 14 H 2.447521 2.542538 1.105573 0.000000 15 H 2.538882 3.084329 1.107544 1.771368 0.000000 16 C 3.514811 2.787286 1.541227 2.174035 2.173381 17 H 3.911456 2.815253 2.174823 2.383525 3.056595 18 H 4.330536 3.844111 2.178015 2.610026 2.389908 19 C 5.676703 5.409237 4.000446 4.864352 3.656537 20 H 6.430154 6.027710 4.539481 5.250765 4.288026 21 H 4.998337 4.990411 3.280204 4.074017 2.742922 22 C 6.575650 6.513694 5.201111 6.128418 4.670872 23 H 7.412936 7.160074 6.024066 6.966366 5.617452 24 H 7.139637 7.245571 5.695420 6.520776 5.019894 25 C 6.117418 6.280740 5.233334 6.250749 4.632760 26 H 5.534099 5.985001 4.781888 5.740265 4.016815 27 H 7.084194 7.315865 6.311252 7.320757 5.664572 28 C 5.615928 5.532738 5.018767 6.115245 4.689935 29 H 5.471271 5.592153 5.306207 6.393134 4.949659 30 H 6.541510 6.255659 5.899463 6.996739 5.670852 16 17 18 19 20 16 C 0.000000 17 H 1.107330 0.000000 18 H 1.105814 1.762840 0.000000 19 C 3.177552 4.082502 2.735117 0.000000 20 H 3.488851 4.205603 2.794895 1.103571 0.000000 21 H 2.784047 3.799885 2.258390 1.107703 1.771068 22 C 4.605131 5.562151 4.232243 1.543609 2.184560 23 H 5.234528 6.084470 4.885759 2.174471 2.489131 24 H 5.198356 6.170228 4.643414 2.173833 2.506806 25 C 4.992435 6.023017 4.898514 2.583297 3.529397 26 H 4.844673 5.934367 4.749987 2.876944 3.869981 27 H 6.095047 7.120732 5.969328 3.526843 4.346683 28 C 4.739361 5.661148 4.966188 3.053873 4.057712 29 H 5.306188 6.227710 5.660779 4.021155 5.073375 30 H 5.417801 6.240728 5.633229 3.544372 4.384439 21 22 23 24 25 21 H 0.000000 22 C 2.179001 0.000000 23 H 3.087087 1.106888 0.000000 24 H 2.486345 1.106044 1.770365 0.000000 25 C 2.869915 1.541043 2.172810 2.171071 0.000000 26 H 2.721471 2.175850 3.083977 2.476041 1.107133 27 H 3.867560 2.177338 2.476058 2.502830 1.104540 28 C 3.458977 2.565920 2.860050 3.511892 1.545755 29 H 4.231729 3.519625 3.886643 4.342193 2.195760 30 H 4.200899 2.916871 2.774083 3.903971 2.193718 26 27 28 29 30 26 H 0.000000 27 H 1.772007 0.000000 28 C 2.173469 2.182249 0.000000 29 H 2.457308 2.573960 1.105664 0.000000 30 H 3.090114 2.473193 1.108961 1.773274 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7074712 0.7216231 0.6126683 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4034328096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000085 -0.000129 Rot= 1.000000 0.000040 0.000040 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) = 0.106056935238E-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=8.06D-03 Max=7.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.17D-06 Max=8.31D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.93D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.35D-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 -0.000011887 0.000352770 0.000037138 2 6 -0.000003268 0.000035509 0.000152109 3 6 0.000314943 0.000194493 -0.000222897 4 6 0.000271118 0.000351076 0.000675100 5 1 0.000000382 0.000086394 -0.000024109 6 1 0.000022226 -0.000034092 0.000033786 7 6 0.000992125 0.000086137 -0.001633853 8 1 0.000119158 -0.000142444 -0.000199227 9 1 0.000142385 0.000114051 -0.000246788 10 6 0.000445071 -0.000201605 -0.000567201 11 1 0.000050400 -0.000001170 -0.000083333 12 1 0.000039258 -0.000110096 0.000001809 13 6 -0.000609457 0.000672698 0.000430639 14 1 -0.000104590 0.000060379 0.000112499 15 1 -0.000077834 0.000142239 -0.000035523 16 6 -0.000534489 0.000262123 0.000846685 17 1 -0.000046873 -0.000020588 0.000127077 18 1 -0.000080626 0.000070715 0.000090335 19 6 -0.000295151 -0.000452207 -0.000458907 20 1 -0.000005735 -0.000034761 -0.000087760 21 1 -0.000057395 -0.000063243 -0.000010121 22 6 -0.000473954 -0.000747157 -0.000765263 23 1 0.000005865 -0.000009194 -0.000113867 24 1 -0.000084573 -0.000119434 -0.000117730 25 6 -0.000362046 -0.000769025 0.000416021 26 1 -0.000075864 -0.000130427 0.000076290 27 1 -0.000033377 -0.000069655 0.000014255 28 6 0.000348465 0.000350709 0.001257145 29 1 0.000048183 -0.000000297 0.000209029 30 1 0.000057540 0.000126102 0.000086661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633853 RMS 0.000370447 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.009170792 at pt 71 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 11.23577 # 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 -0.719539 -0.976941 -0.769325 2 6 0 0.847396 -0.798469 -0.891577 3 6 0 0.568084 0.698013 -0.678136 4 6 0 -0.767961 0.559165 -0.723887 5 1 0 -1.175702 -1.456141 -1.646057 6 1 0 1.179217 -1.020666 -1.923924 7 6 0 1.577736 1.690502 -0.275439 8 1 0 1.842353 2.367046 -1.111778 9 1 0 1.165671 2.341785 0.523764 10 6 0 2.834157 0.951250 0.234976 11 1 0 3.419380 1.622985 0.888268 12 1 0 3.486814 0.703264 -0.623645 13 6 0 2.482748 -0.338644 0.997636 14 1 0 3.397089 -0.757319 1.456847 15 1 0 1.799903 -0.090338 1.833543 16 6 0 1.823192 -1.408476 0.105531 17 1 0 2.608867 -1.961858 -0.444514 18 1 0 1.317799 -2.160713 0.739193 19 6 0 -1.321194 -1.492255 0.538351 20 1 0 -1.431589 -2.590008 0.513350 21 1 0 -0.643151 -1.264593 1.384185 22 6 0 -2.691502 -0.825847 0.784190 23 1 0 -3.400923 -1.154442 0.000647 24 1 0 -3.103104 -1.186187 1.745462 25 6 0 -2.636467 0.714037 0.804543 26 1 0 -2.040516 1.049114 1.675362 27 1 0 -3.653780 1.120482 0.945776 28 6 0 -2.014671 1.300893 -0.483298 29 1 0 -1.843394 2.387805 -0.374323 30 1 0 -2.710359 1.177877 -1.338154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581798 0.000000 3 C 2.114653 1.537215 0.000000 4 C 1.537541 2.116759 1.344019 0.000000 5 H 1.098352 2.257144 2.935650 2.253466 0.000000 6 H 2.222675 1.106895 2.208920 2.779830 2.410911 7 C 3.554806 2.666082 1.471937 2.642598 4.400157 8 H 4.226442 3.325494 2.144174 3.198849 4.900089 9 H 4.029894 3.459145 2.122183 2.910894 4.961290 10 C 4.165969 2.877126 2.456215 3.748120 5.041110 11 H 5.161189 3.955551 3.382171 4.611354 6.084291 12 H 4.531856 3.048527 2.919244 4.258395 5.239028 13 C 3.712710 2.540657 2.747509 3.786398 4.649964 14 H 4.685157 3.466658 3.831372 4.882251 5.570169 15 H 3.729420 2.972372 2.906442 3.681878 4.777788 16 C 2.723431 1.522665 2.574242 3.357621 3.473283 17 H 3.486237 2.157805 3.360698 4.223337 4.002801 18 H 2.797801 2.176327 3.277683 3.726759 3.521844 19 C 1.528906 2.688646 3.137911 2.471363 2.189546 20 H 2.180426 3.221367 4.028574 3.447963 2.452381 21 H 2.173979 2.760090 3.093877 2.790276 3.082640 22 C 2.514930 3.915705 3.883998 2.809370 2.932749 23 H 2.795386 4.355571 4.432307 3.223955 2.784648 24 H 3.471213 4.765580 4.785567 3.820580 3.910263 25 C 3.001846 4.159544 3.530969 2.418966 3.584543 26 H 3.438950 4.282847 3.530866 2.759681 4.249239 27 H 3.993811 5.226742 4.543094 3.380947 4.415593 28 C 2.635850 3.572876 2.659332 1.470486 3.107590 29 H 3.569397 4.202410 2.960224 2.150041 4.103541 30 H 2.988340 4.094264 3.378473 2.129093 3.063989 6 7 8 9 10 6 H 0.000000 7 C 3.197929 0.000000 8 H 3.546255 1.107790 0.000000 9 H 4.159019 1.110267 1.770179 0.000000 10 C 3.359781 1.544542 2.191324 2.191080 0.000000 11 H 4.462695 2.179547 2.653456 2.393478 1.104764 12 H 3.160327 2.177260 2.389707 3.064148 1.106656 13 C 3.271064 2.560703 3.490057 3.023896 1.539144 14 H 4.051904 3.507518 4.333209 3.931198 2.174643 15 H 3.920373 2.769215 3.836073 2.834254 2.170255 16 C 2.164206 3.131940 3.966961 3.830367 2.570431 17 H 2.262388 3.798888 4.446594 4.641306 2.999777 18 H 2.900191 3.991103 4.919538 4.510215 3.498270 19 C 3.540798 4.381323 5.255965 4.569965 4.830083 20 H 3.901211 5.291596 6.158906 5.573909 5.551089 21 H 3.784721 4.052071 5.059285 4.125303 4.280457 22 C 4.728033 5.067664 5.860469 4.997950 5.830319 23 H 4.969864 5.740817 6.413292 5.775036 6.585216 24 H 5.641814 5.854028 6.726577 5.671118 6.488550 25 C 5.001317 4.458628 5.144371 4.145439 5.505307 26 H 5.254097 4.160379 4.958000 3.643737 5.083968 27 H 6.014778 5.402319 5.999577 4.989668 6.528951 28 C 4.203089 3.619446 4.050716 3.494597 4.914193 29 H 4.811976 3.492870 3.758856 3.140566 4.930965 30 H 4.506164 4.447461 4.710897 4.454777 5.767821 11 12 13 14 15 11 H 0.000000 12 H 1.770964 0.000000 13 C 2.176517 2.173079 0.000000 14 H 2.447371 2.543580 1.105524 0.000000 15 H 2.540024 3.084355 1.107554 1.771374 0.000000 16 C 3.514292 2.785459 1.541235 2.174215 2.173490 17 H 3.909519 2.811718 2.174977 2.384823 3.057214 18 H 4.330731 3.842436 2.178034 2.609212 2.390916 19 C 5.683327 5.411791 4.001467 4.862711 3.658434 20 H 6.435975 6.027362 4.541498 5.250244 4.293460 21 H 5.008811 4.996044 3.282993 4.072609 2.747600 22 C 6.584108 6.518571 5.201518 6.126018 4.670635 23 H 7.417446 7.161127 6.023047 6.963561 5.616085 24 H 7.153252 7.253256 5.699063 6.520716 5.024751 25 C 6.124254 6.287640 5.229894 6.244533 4.624634 26 H 5.546108 5.996368 4.779656 5.733978 4.009014 27 H 7.091221 7.322926 6.307830 7.314512 5.656578 28 C 5.613719 5.535630 5.010791 6.106353 4.674853 29 H 5.465883 5.595620 5.294460 6.380255 4.928436 30 H 6.536725 6.256256 5.892717 6.989845 5.657782 16 17 18 19 20 16 C 0.000000 17 H 1.107279 0.000000 18 H 1.105807 1.762828 0.000000 19 C 3.175140 4.078227 2.729736 0.000000 20 H 3.486536 4.199686 2.791851 1.103573 0.000000 21 H 2.781817 3.795516 2.250416 1.107704 1.771077 22 C 4.602444 5.558251 4.225918 1.543463 2.184720 23 H 5.231339 6.080104 4.881021 2.174515 2.490380 24 H 5.196843 6.166383 4.637528 2.173936 2.506547 25 C 4.988210 6.019476 4.889242 2.582349 3.528915 26 H 4.840699 5.930987 4.738954 2.875548 3.868369 27 H 6.090884 7.117197 5.960329 3.526096 4.346593 28 C 4.734616 5.658989 4.958080 3.053908 4.058621 29 H 5.299610 6.224719 5.649963 4.020017 5.073083 30 H 5.415398 6.241050 5.629175 3.546922 4.388654 21 22 23 24 25 21 H 0.000000 22 C 2.179045 0.000000 23 H 3.087332 1.106884 0.000000 24 H 2.487577 1.106032 1.770334 0.000000 25 C 2.867799 1.541001 2.172983 2.171159 0.000000 26 H 2.718576 2.175649 3.083997 2.476001 1.107140 27 H 3.865835 2.177220 2.476386 2.502692 1.104568 28 C 3.456918 2.566642 2.860869 3.512496 1.545822 29 H 4.227641 3.519801 3.887675 4.342094 2.195493 30 H 4.201207 2.918837 2.776505 3.905348 2.193572 26 27 28 29 30 26 H 0.000000 27 H 1.772007 0.000000 28 C 2.173447 2.182082 0.000000 29 H 2.456045 2.574154 1.105708 0.000000 30 H 3.089749 2.471776 1.109006 1.773281 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085859 0.7213032 0.6122169 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3852661034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000064 -0.000076 -0.000131 Rot= 1.000000 0.000037 0.000040 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) = 0.103967585305E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=8.24D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.89D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.34D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.36D-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 -0.000014518 0.000317813 0.000041354 2 6 -0.000002443 0.000017318 0.000154039 3 6 0.000296147 0.000166371 -0.000210091 4 6 0.000258967 0.000314612 0.000642424 5 1 0.000001355 0.000081184 -0.000022517 6 1 0.000020407 -0.000034284 0.000033076 7 6 0.000916946 0.000067451 -0.001546368 8 1 0.000108591 -0.000137643 -0.000185759 9 1 0.000132772 0.000103668 -0.000236074 10 6 0.000411602 -0.000165391 -0.000531478 11 1 0.000044891 0.000001752 -0.000077568 12 1 0.000037018 -0.000099486 0.000003315 13 6 -0.000551660 0.000655011 0.000393784 14 1 -0.000095694 0.000060427 0.000103086 15 1 -0.000069730 0.000134073 -0.000034125 16 6 -0.000484137 0.000257678 0.000801523 17 1 -0.000042792 -0.000017620 0.000119812 18 1 -0.000072932 0.000067770 0.000086066 19 6 -0.000314488 -0.000445306 -0.000448720 20 1 -0.000011065 -0.000033504 -0.000086025 21 1 -0.000057972 -0.000064722 -0.000010380 22 6 -0.000468753 -0.000686284 -0.000745923 23 1 0.000004950 -0.000003250 -0.000109555 24 1 -0.000083045 -0.000111095 -0.000115805 25 6 -0.000322416 -0.000715514 0.000401608 26 1 -0.000069093 -0.000125642 0.000071395 27 1 -0.000028633 -0.000062452 0.000015727 28 6 0.000349962 0.000337181 0.001207334 29 1 0.000049433 -0.000002551 0.000199977 30 1 0.000056328 0.000122437 0.000085867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546368 RMS 0.000350376 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.009662263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 11.41415 # 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 -0.719627 -0.974790 -0.769037 2 6 0 0.847362 -0.798393 -0.890491 3 6 0 0.570092 0.698972 -0.679617 4 6 0 -0.766222 0.561269 -0.719444 5 1 0 -1.175736 -1.449707 -1.648336 6 1 0 1.180940 -1.023595 -1.921440 7 6 0 1.584045 1.690828 -0.286098 8 1 0 1.851965 2.357574 -1.129260 9 1 0 1.175380 2.352046 0.506522 10 6 0 2.836995 0.950226 0.231322 11 1 0 3.423068 1.623586 0.882112 12 1 0 3.490728 0.695054 -0.624348 13 6 0 2.479013 -0.334124 1.000295 14 1 0 3.390165 -0.752861 1.465633 15 1 0 1.793409 -0.079067 1.831916 16 6 0 1.819913 -1.406659 0.111075 17 1 0 2.605813 -1.963584 -0.434961 18 1 0 1.311760 -2.155410 0.746645 19 6 0 -1.323481 -1.495386 0.535212 20 1 0 -1.432834 -2.593147 0.506160 21 1 0 -0.647883 -1.270021 1.383612 22 6 0 -2.694772 -0.830540 0.778954 23 1 0 -3.401098 -1.154887 -0.009136 24 1 0 -3.110420 -1.195648 1.736664 25 6 0 -2.638663 0.709136 0.807380 26 1 0 -2.045610 1.039072 1.682141 27 1 0 -3.656222 1.115511 0.947233 28 6 0 -2.012136 1.303217 -0.474921 29 1 0 -1.838912 2.389010 -0.357723 30 1 0 -2.706358 1.187892 -1.332094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581556 0.000000 3 C 2.114911 1.537351 0.000000 4 C 1.537565 2.116977 1.343980 0.000000 5 H 1.098521 2.256427 2.933113 2.252680 0.000000 6 H 2.223190 1.106728 2.209637 2.783528 2.410411 7 C 3.556073 2.665374 1.471984 2.643379 4.397163 8 H 4.224629 3.320597 2.143907 3.201494 4.892014 9 H 4.035584 3.461865 2.122723 2.911992 4.962306 10 C 4.166048 2.876590 2.455970 3.746787 5.039325 11 H 5.161373 3.955043 3.381328 4.609083 6.082540 12 H 4.531711 3.047721 2.921162 4.260114 5.236835 13 C 3.711102 2.540256 2.744699 3.780315 4.649404 14 H 4.683309 3.466878 3.829194 4.876172 5.570444 15 H 3.725939 2.970511 2.899939 3.670310 4.775628 16 C 2.722199 1.522819 2.573117 3.354191 3.474376 17 H 3.485380 2.158084 3.360539 4.222136 4.004555 18 H 2.796013 2.176551 3.275941 3.721259 3.524427 19 C 1.528635 2.689049 3.142711 2.472757 2.189017 20 H 2.180337 3.220415 4.031852 3.449176 2.452633 21 H 2.173984 2.762198 3.101179 2.791142 3.082795 22 C 2.513619 3.915966 3.889238 2.810984 2.929604 23 H 2.792879 4.353537 4.433586 3.223709 2.779592 24 H 3.470332 4.766948 4.793138 3.822890 3.907144 25 C 3.000565 4.160262 3.536576 2.420555 3.582080 26 H 3.438334 4.285324 3.540546 2.762741 4.247679 27 H 3.992309 5.227096 4.547733 3.381878 4.412498 28 C 2.635602 3.572981 2.659871 1.470571 3.107258 29 H 3.568911 4.202314 2.960260 2.149916 4.103807 30 H 2.990205 4.095029 3.376373 2.128878 3.065900 6 7 8 9 10 6 H 0.000000 7 C 3.194515 0.000000 8 H 3.536965 1.107814 0.000000 9 H 4.158122 1.110164 1.770193 0.000000 10 C 3.357509 1.544700 2.191369 2.191300 0.000000 11 H 4.460337 2.179734 2.655696 2.392451 1.104728 12 H 3.157740 2.177480 2.388400 3.063548 1.106639 13 C 3.270611 2.560509 3.489045 3.026347 1.539164 14 H 4.052929 3.507456 4.332936 3.932634 2.174862 15 H 3.918537 2.768095 3.835259 2.837065 2.170350 16 C 2.164750 3.131743 3.963447 3.834014 2.569790 17 H 2.263507 3.797486 4.441030 4.642972 2.997944 18 H 2.901172 3.991772 4.917099 4.515907 3.498124 19 C 3.539753 4.390925 5.263005 4.587795 4.835589 20 H 3.897249 5.299215 6.162316 5.590860 5.555400 21 H 3.785326 4.066457 5.071806 4.148849 4.289714 22 C 4.727636 5.079361 5.871811 5.018082 5.837077 23 H 4.966812 5.746865 6.417689 5.788664 6.588105 24 H 5.641552 5.870376 6.742713 5.698023 6.499429 25 C 5.003816 4.471093 5.160781 4.163723 5.511152 26 H 5.258423 4.180090 4.983324 3.671615 5.094369 27 H 6.016910 5.414102 6.016201 5.006758 6.534655 28 C 4.207399 3.621936 4.058461 3.496217 4.912988 29 H 4.817737 3.494170 3.770786 3.135960 4.927593 30 H 4.510997 4.444616 4.710372 4.450130 5.764505 11 12 13 14 15 11 H 0.000000 12 H 1.770923 0.000000 13 C 2.176657 2.173071 0.000000 14 H 2.447260 2.544522 1.105477 0.000000 15 H 2.541052 3.084378 1.107565 1.771381 0.000000 16 C 3.513829 2.783823 1.541252 2.174390 2.173591 17 H 3.907733 2.808434 2.175127 2.386067 3.057799 18 H 4.330910 3.840920 2.178049 2.608419 2.391860 19 C 5.690171 5.414722 4.002972 4.861633 3.660929 20 H 6.442202 6.027585 4.544216 5.250577 4.299636 21 H 5.019672 5.002153 3.286383 4.071856 2.753044 22 C 6.592521 6.523581 5.202256 6.124052 4.670889 23 H 7.421824 7.162265 6.022317 6.961165 5.615137 24 H 7.166924 7.261149 5.703176 6.521282 5.030244 25 C 6.130773 6.294400 5.226491 6.238388 4.616730 26 H 5.557710 6.007436 4.777321 5.727613 4.001341 27 H 7.097797 7.329772 6.304392 7.308291 5.648730 28 C 5.611205 5.538385 5.002756 6.097381 4.659869 29 H 5.459990 5.598718 5.282437 6.367042 4.907104 30 H 6.531646 6.256811 5.885970 6.982936 5.644825 16 17 18 19 20 16 C 0.000000 17 H 1.107230 0.000000 18 H 1.105801 1.762828 0.000000 19 C 3.173119 4.074284 2.724854 0.000000 20 H 3.484854 4.194368 2.789668 1.103577 0.000000 21 H 2.779935 3.791408 2.242731 1.107702 1.771082 22 C 4.600038 5.554600 4.220026 1.543331 2.184877 23 H 5.228460 6.076043 4.876811 2.174569 2.491623 24 H 5.195695 6.162873 4.632165 2.174048 2.506280 25 C 4.984007 6.015926 4.880077 2.581414 3.528431 26 H 4.836540 5.927377 4.727769 2.874090 3.866709 27 H 6.086753 7.113675 5.951471 3.525369 4.346510 28 C 4.729843 5.656769 4.950011 3.053980 4.059527 29 H 5.292813 6.221464 5.638981 4.018897 5.072778 30 H 5.413092 6.241459 5.625309 3.549530 4.392869 21 22 23 24 25 21 H 0.000000 22 C 2.179107 0.000000 23 H 3.087587 1.106881 0.000000 24 H 2.488828 1.106018 1.770304 0.000000 25 C 2.865712 1.540960 2.173151 2.171250 0.000000 26 H 2.715635 2.175455 3.084027 2.476039 1.107148 27 H 3.864103 2.177112 2.476780 2.502510 1.104594 28 C 3.454980 2.567316 2.861546 3.513070 1.545886 29 H 4.223660 3.519947 3.888591 4.342000 2.195232 30 H 4.201632 2.920740 2.778757 3.906636 2.193431 26 27 28 29 30 26 H 0.000000 27 H 1.772005 0.000000 28 C 2.173433 2.181920 0.000000 29 H 2.454812 2.574360 1.105752 0.000000 30 H 3.089393 2.470387 1.109049 1.773287 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097150 0.7209624 0.6117583 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3654415275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000063 -0.000068 -0.000133 Rot= 1.000000 0.000033 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) = 0.101993152684E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.06D-03 Max=7.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.16D-06 Max=8.18D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.03D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-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 -0.000016493 0.000285472 0.000043542 2 6 -0.000001519 0.000001876 0.000154837 3 6 0.000277332 0.000141277 -0.000197632 4 6 0.000246334 0.000280995 0.000608545 5 1 0.000002271 0.000076125 -0.000021019 6 1 0.000018844 -0.000034165 0.000032351 7 6 0.000844442 0.000050808 -0.001458422 8 1 0.000098510 -0.000132369 -0.000172413 9 1 0.000123429 0.000093650 -0.000224945 10 6 0.000379585 -0.000133186 -0.000498102 11 1 0.000039919 0.000004234 -0.000072306 12 1 0.000034629 -0.000089660 0.000004410 13 6 -0.000497004 0.000634903 0.000359098 14 1 -0.000087129 0.000059957 0.000094042 15 1 -0.000061983 0.000126097 -0.000032521 16 6 -0.000439565 0.000251972 0.000759203 17 1 -0.000039370 -0.000015243 0.000113126 18 1 -0.000066195 0.000065133 0.000082050 19 6 -0.000328010 -0.000435942 -0.000438023 20 1 -0.000015470 -0.000032069 -0.000084032 21 1 -0.000057999 -0.000065546 -0.000010779 22 6 -0.000459756 -0.000628267 -0.000723939 23 1 0.000004321 0.000002047 -0.000104828 24 1 -0.000080922 -0.000102943 -0.000113471 25 6 -0.000284740 -0.000664521 0.000386688 26 1 -0.000062619 -0.000120689 0.000066473 27 1 -0.000024201 -0.000055831 0.000017085 28 6 0.000348390 0.000322372 0.001155537 29 1 0.000050057 -0.000004760 0.000190631 30 1 0.000054909 0.000118273 0.000084814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458422 RMS 0.000330741 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 = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.010184249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.59252 # 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 -0.719732 -0.972742 -0.768724 2 6 0 0.847334 -0.798420 -0.889338 3 6 0 0.572081 0.699813 -0.681094 4 6 0 -0.764474 0.563256 -0.714991 5 1 0 -1.175698 -1.443334 -1.650637 6 1 0 1.182641 -1.026680 -1.918877 7 6 0 1.590199 1.691060 -0.296738 8 1 0 1.861272 2.347977 -1.146612 9 1 0 1.184880 2.362055 0.489213 10 6 0 2.839769 0.949364 0.227691 11 1 0 3.426553 1.624413 0.876030 12 1 0 3.494628 0.687191 -0.624974 13 6 0 2.475453 -0.329487 1.002866 14 1 0 3.383521 -0.748167 1.474140 15 1 0 1.787243 -0.067821 1.830286 16 6 0 1.816752 -1.404781 0.116645 17 1 0 2.602845 -1.965225 -0.425401 18 1 0 1.305925 -2.150011 0.754197 19 6 0 -1.325989 -1.498628 0.531966 20 1 0 -1.434520 -2.596356 0.498725 21 1 0 -0.652863 -1.275820 1.382995 22 6 0 -2.698156 -0.835093 0.773578 23 1 0 -3.401368 -1.154932 -0.019123 24 1 0 -3.117980 -1.204994 1.727603 25 6 0 -2.640715 0.704316 0.810274 26 1 0 -2.050434 1.028880 1.688919 27 1 0 -3.658423 1.110812 0.948886 28 6 0 -2.009471 1.305565 -0.466435 29 1 0 -1.834121 2.390137 -0.340955 30 1 0 -2.702284 1.198124 -1.325821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581338 0.000000 3 C 2.115159 1.537475 0.000000 4 C 1.537588 2.117187 1.343941 0.000000 5 H 1.098696 2.255692 2.930499 2.251875 0.000000 6 H 2.223687 1.106564 2.210354 2.787201 2.409837 7 C 3.557301 2.664683 1.472027 2.644119 4.394048 8 H 4.222743 3.315732 2.143634 3.204071 4.883776 9 H 4.041141 3.464526 2.123250 2.913034 4.963091 10 C 4.166220 2.876161 2.455723 3.745437 5.037569 11 H 5.161599 3.954619 3.380462 4.606746 6.080775 12 H 4.531763 3.047146 2.923113 4.261856 5.234794 13 C 3.709652 2.539903 2.741898 3.774275 4.648939 14 H 4.681619 3.467102 3.826992 4.870112 5.570813 15 H 3.722722 2.968764 2.893598 3.658955 4.773665 16 C 2.721082 1.522973 2.571946 3.350748 3.475561 17 H 3.484596 2.158353 3.360328 4.220890 4.006364 18 H 2.794376 2.176766 3.274153 3.715761 3.527190 19 C 1.528364 2.689559 3.147591 2.474180 2.188470 20 H 2.180246 3.219650 4.035239 3.450394 2.452795 21 H 2.173988 2.764417 3.108710 2.792169 3.082912 22 C 2.512330 3.916265 3.894413 2.812533 2.926543 23 H 2.790388 4.351533 4.434702 3.223292 2.774640 24 H 3.469464 4.768374 4.800694 3.825175 3.904072 25 C 2.999322 4.160935 3.542070 2.422109 3.579771 26 H 3.437625 4.287597 3.550047 2.765734 4.246133 27 H 3.990900 5.227435 4.552244 3.382787 4.409661 28 C 2.635429 3.573085 2.660344 1.470654 3.107083 29 H 3.568446 4.202121 2.960186 2.149778 4.104180 30 H 2.992245 4.095912 3.374234 2.128680 3.068106 6 7 8 9 10 6 H 0.000000 7 C 3.191168 0.000000 8 H 3.527782 1.107839 0.000000 9 H 4.157214 1.110061 1.770206 0.000000 10 C 3.355381 1.544851 2.191411 2.191518 0.000000 11 H 4.458132 2.179913 2.657956 2.391410 1.104694 12 H 3.155444 2.177692 2.387084 3.062927 1.106622 13 C 3.270172 2.560323 3.488021 3.028831 1.539183 14 H 4.053888 3.507398 4.332631 3.934157 2.175067 15 H 3.916782 2.767077 3.834512 2.840003 2.170435 16 C 2.165273 3.131524 3.959924 3.837594 2.569221 17 H 2.264578 3.796106 4.435514 4.644620 2.996246 18 H 2.902136 3.992380 4.914609 4.521461 3.498002 19 C 3.538727 4.400570 5.269975 4.605558 4.841363 20 H 3.893355 5.306941 6.165697 5.607779 5.560139 21 H 3.785962 4.081079 5.084457 4.172563 4.299379 22 C 4.727219 5.090875 5.882810 5.037914 5.843877 23 H 4.963734 5.752606 6.421603 5.801833 6.590962 24 H 5.641272 5.886597 6.758526 5.724687 6.510436 25 C 5.006262 4.483277 5.176767 4.181669 5.516807 26 H 5.262536 4.199467 5.008163 3.699176 5.104468 27 H 6.019040 5.425523 6.032307 5.023394 6.540084 28 C 4.211714 3.624228 4.065947 3.497615 4.911601 29 H 4.823414 3.495230 3.782432 3.131187 4.923864 30 H 4.515984 4.441555 4.709600 4.445124 5.761045 11 12 13 14 15 11 H 0.000000 12 H 1.770884 0.000000 13 C 2.176788 2.173066 0.000000 14 H 2.447187 2.545364 1.105432 0.000000 15 H 2.541967 3.084398 1.107577 1.771388 0.000000 16 C 3.513423 2.782376 1.541276 2.174557 2.173683 17 H 3.906113 2.805426 2.175273 2.387245 3.058345 18 H 4.331072 3.839564 2.178058 2.607660 2.392729 19 C 5.697229 5.417995 4.004947 4.861107 3.664022 20 H 6.448820 6.028340 4.547608 5.251738 4.306542 21 H 5.030904 5.008696 3.290350 4.071746 2.759248 22 C 6.600888 6.528696 5.203310 6.122510 4.671631 23 H 7.426073 7.163465 6.021864 6.959167 5.614606 24 H 7.180642 7.269221 5.707736 6.522457 5.036359 25 C 6.136990 6.301006 5.223123 6.232323 4.609060 26 H 5.568916 6.018186 4.774880 5.721179 3.993807 27 H 7.103941 7.336391 6.300937 7.302100 5.641039 28 C 5.608407 5.540996 4.994676 6.088350 4.645014 29 H 5.453629 5.601452 5.270165 6.353527 4.885706 30 H 6.526294 6.257313 5.879230 6.976020 5.632005 16 17 18 19 20 16 C 0.000000 17 H 1.107183 0.000000 18 H 1.105795 1.762839 0.000000 19 C 3.171453 4.070626 2.720414 0.000000 20 H 3.483763 4.189588 2.788284 1.103581 0.000000 21 H 2.778357 3.787507 2.235273 1.107697 1.771084 22 C 4.597879 5.551158 4.214504 1.543210 2.185033 23 H 5.225862 6.072249 4.873070 2.174632 2.492862 24 H 5.194870 6.159644 4.627257 2.174167 2.506007 25 C 4.979801 6.012342 4.870964 2.580489 3.527947 26 H 4.832171 5.923514 4.716375 2.872570 3.865003 27 H 6.082629 7.110144 5.942695 3.524663 4.346434 28 C 4.725033 5.654486 4.941943 3.054088 4.060430 29 H 5.285799 6.217956 5.627805 4.017797 5.072461 30 H 5.410870 6.241949 5.621585 3.552187 4.397076 21 22 23 24 25 21 H 0.000000 22 C 2.179186 0.000000 23 H 3.087852 1.106878 0.000000 24 H 2.490095 1.106003 1.770273 0.000000 25 C 2.863653 1.540917 2.173314 2.171345 0.000000 26 H 2.712644 2.175267 3.084066 2.476155 1.107155 27 H 3.862364 2.177015 2.477239 2.502286 1.104618 28 C 3.453162 2.567943 2.862081 3.513616 1.545947 29 H 4.219789 3.520064 3.889390 4.341911 2.194975 30 H 4.202168 2.922578 2.780836 3.907835 2.193293 26 27 28 29 30 26 H 0.000000 27 H 1.772002 0.000000 28 C 2.173426 2.181766 0.000000 29 H 2.453610 2.574576 1.105799 0.000000 30 H 3.089046 2.469031 1.109089 1.773292 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7108576 0.7206029 0.6112952 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3442299003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000062 -0.000061 -0.000134 Rot= 1.000000 0.000030 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) = 0.100131354272E-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=8.06D-03 Max=7.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.97D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=8.11D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.93D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 27 RMS=2.84D-08 Max=2.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-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 -0.000017894 0.000255631 0.000043947 2 6 -0.000000522 -0.000010993 0.000154631 3 6 0.000258592 0.000119049 -0.000185389 4 6 0.000233290 0.000250097 0.000573730 5 1 0.000003129 0.000071219 -0.000019603 6 1 0.000017505 -0.000033750 0.000031613 7 6 0.000774719 0.000036143 -0.001370221 8 1 0.000088913 -0.000126658 -0.000159238 9 1 0.000114377 0.000084023 -0.000213440 10 6 0.000349089 -0.000104895 -0.000466965 11 1 0.000035479 0.000006275 -0.000067520 12 1 0.000032107 -0.000080601 0.000005122 13 6 -0.000445449 0.000612625 0.000326516 14 1 -0.000078918 0.000059020 0.000085389 15 1 -0.000054607 0.000118322 -0.000030762 16 6 -0.000400149 0.000245172 0.000719325 17 1 -0.000036531 -0.000013361 0.000106946 18 1 -0.000060294 0.000062759 0.000078225 19 6 -0.000336269 -0.000424380 -0.000426817 20 1 -0.000019038 -0.000030472 -0.000081812 21 1 -0.000057526 -0.000065783 -0.000011298 22 6 -0.000447362 -0.000573049 -0.000699369 23 1 0.000003926 0.000006698 -0.000099705 24 1 -0.000078250 -0.000094977 -0.000110719 25 6 -0.000249103 -0.000615931 0.000371222 26 1 -0.000056458 -0.000115572 0.000061536 27 1 -0.000020083 -0.000049768 0.000018302 28 6 0.000343937 0.000306417 0.001101850 29 1 0.000050092 -0.000006903 0.000181013 30 1 0.000053298 0.000113644 0.000083490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370221 RMS 0.000311488 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.010742243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.77090 # 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 -0.719853 -0.970793 -0.768397 2 6 0 0.847312 -0.798542 -0.888117 3 6 0 0.574049 0.700541 -0.682566 4 6 0 -0.762720 0.565129 -0.710539 5 1 0 -1.175584 -1.437024 -1.652968 6 1 0 1.184333 -1.029911 -1.916231 7 6 0 1.596194 1.691200 -0.307341 8 1 0 1.870268 2.338284 -1.163804 9 1 0 1.194165 2.371799 0.471871 10 6 0 2.842482 0.948657 0.224072 11 1 0 3.429856 1.625453 0.869996 12 1 0 3.498496 0.679657 -0.625550 13 6 0 2.472072 -0.324741 1.005351 14 1 0 3.377166 -0.743254 1.482358 15 1 0 1.781419 -0.056596 1.828669 16 6 0 1.813688 -1.402844 0.122256 17 1 0 2.599931 -1.966813 -0.415806 18 1 0 1.300247 -2.144493 0.761873 19 6 0 -1.328704 -1.501975 0.528608 20 1 0 -1.436625 -2.599629 0.491043 21 1 0 -0.658069 -1.281978 1.382322 22 6 0 -2.701639 -0.839505 0.768069 23 1 0 -3.401723 -1.154585 -0.029289 24 1 0 -3.125755 -1.214215 1.718293 25 6 0 -2.642621 0.699576 0.813224 26 1 0 -2.054978 1.018547 1.695687 27 1 0 -3.660381 1.106376 0.950743 28 6 0 -2.006686 1.307931 -0.457848 29 1 0 -1.829041 2.391182 -0.324042 30 1 0 -2.698148 1.208550 -1.319337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581142 0.000000 3 C 2.115398 1.537588 0.000000 4 C 1.537609 2.117389 1.343901 0.000000 5 H 1.098876 2.254942 2.927812 2.251054 0.000000 6 H 2.224172 1.106405 2.211072 2.790852 2.409202 7 C 3.558490 2.664008 1.472066 2.644821 4.390814 8 H 4.220789 3.310909 2.143356 3.206579 4.875391 9 H 4.046560 3.467122 2.123763 2.914026 4.963646 10 C 4.166475 2.875826 2.455472 3.744072 5.035832 11 H 5.161870 3.954269 3.379577 4.604353 6.078995 12 H 4.531982 3.046767 2.925078 4.263602 5.232872 13 C 3.708362 2.539597 2.739116 3.768292 4.648572 14 H 4.680089 3.467329 3.824775 4.864085 5.571276 15 H 3.719794 2.967148 2.887438 3.647844 4.771922 16 C 2.720066 1.523127 2.570734 3.347289 3.476828 17 H 3.483868 2.158612 3.360080 4.219599 4.008211 18 H 2.792866 2.176971 3.272306 3.710240 3.530114 19 C 1.528095 2.690163 3.152537 2.475630 2.187907 20 H 2.180151 3.219063 4.038724 3.451614 2.452871 21 H 2.173992 2.766727 3.116449 2.793353 3.082993 22 C 2.511064 3.916591 3.899515 2.814016 2.923576 23 H 2.787918 4.349558 4.435654 3.222709 2.769802 24 H 3.468609 4.769845 4.808218 3.827431 3.901053 25 C 2.998115 4.161557 3.547443 2.423625 3.577620 26 H 3.436821 4.289655 3.559353 2.768653 4.244603 27 H 3.989583 5.227754 4.556621 3.383673 4.407086 28 C 2.635329 3.573187 2.660754 1.470734 3.107059 29 H 3.568000 4.201832 2.960008 2.149626 4.104657 30 H 2.994449 4.096908 3.372065 2.128499 3.070598 6 7 8 9 10 6 H 0.000000 7 C 3.187883 0.000000 8 H 3.518719 1.107865 0.000000 9 H 4.156291 1.109961 1.770218 0.000000 10 C 3.353369 1.544993 2.191452 2.191731 0.000000 11 H 4.456051 2.180083 2.660223 2.390366 1.104662 12 H 3.153384 2.177896 2.385768 3.062290 1.106604 13 C 3.269736 2.560144 3.486991 3.031332 1.539203 14 H 4.054762 3.507342 4.332296 3.935750 2.175255 15 H 3.915115 2.766159 3.833828 2.843038 2.170511 16 C 2.165778 3.131288 3.956411 3.841089 2.568724 17 H 2.265608 3.794775 4.430098 4.646257 2.994703 18 H 2.903096 3.992912 4.912071 4.526837 3.497899 19 C 3.537716 4.410238 5.276861 4.623225 4.847385 20 H 3.889525 5.314755 6.169039 5.624635 5.565282 21 H 3.786612 4.095906 5.097209 4.196400 4.309424 22 C 4.726785 5.102190 5.893455 5.057420 5.850704 23 H 4.960645 5.758036 6.425040 5.814527 6.593779 24 H 5.640974 5.902663 6.773993 5.751067 6.521547 25 C 5.008655 4.495168 5.192318 4.199259 5.522273 26 H 5.266427 4.218487 5.032489 3.726385 5.114259 27 H 6.021172 5.436577 6.047890 5.039566 6.545239 28 C 4.216039 3.626333 4.073177 3.498805 4.910043 29 H 4.829013 3.496068 3.793796 3.126280 4.919801 30 H 4.521133 4.438295 4.708600 4.439783 5.757451 11 12 13 14 15 11 H 0.000000 12 H 1.770847 0.000000 13 C 2.176908 2.173063 0.000000 14 H 2.447149 2.546109 1.105389 0.000000 15 H 2.542771 3.084414 1.107590 1.771394 0.000000 16 C 3.513075 2.781115 1.541308 2.174718 2.173768 17 H 3.904669 2.802716 2.175416 2.388351 3.058849 18 H 4.331215 3.838368 2.178062 2.606945 2.393512 19 C 5.704493 5.421574 4.007376 4.861122 3.667717 20 H 6.455816 6.029587 4.551652 5.253705 4.314171 21 H 5.042496 5.015635 3.294873 4.072266 2.766205 22 C 6.609209 6.533889 5.204668 6.121384 4.672861 23 H 7.430195 7.164705 6.021676 6.957557 5.614495 24 H 7.194398 7.277435 5.712715 6.524221 5.043077 25 C 6.142918 6.307439 5.219791 6.226342 4.601636 26 H 5.579740 6.028603 4.772333 5.714686 3.986421 27 H 7.109670 7.342772 6.297464 7.295945 5.633511 28 C 5.605352 5.543454 4.986566 6.079278 4.630316 29 H 5.446840 5.603827 5.257670 6.339745 4.864278 30 H 6.520692 6.257753 5.872506 6.969109 5.619347 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 H 1.105792 1.762859 0.000000 19 C 3.170107 4.067206 2.716363 0.000000 20 H 3.483221 4.185285 2.787645 1.103586 0.000000 21 H 2.777041 3.783758 2.227980 1.107690 1.771082 22 C 4.595934 5.547885 4.209291 1.543101 2.185187 23 H 5.223515 6.068687 4.869741 2.174704 2.494095 24 H 5.194325 6.156644 4.622733 2.174293 2.505729 25 C 4.975570 6.008702 4.861849 2.579576 3.527461 26 H 4.827565 5.919370 4.704717 2.870989 3.863253 27 H 6.078487 7.106578 5.933941 3.523977 4.346365 28 C 4.720177 5.652135 4.933838 3.054231 4.061328 29 H 5.278569 6.214204 5.616405 4.016718 5.072134 30 H 5.408718 6.242511 5.617962 3.554887 4.401266 21 22 23 24 25 21 H 0.000000 22 C 2.179281 0.000000 23 H 3.088124 1.106875 0.000000 24 H 2.491374 1.105987 1.770242 0.000000 25 C 2.861621 1.540874 2.173472 2.171443 0.000000 26 H 2.709606 2.175087 3.084115 2.476348 1.107161 27 H 3.860618 2.176926 2.477763 2.502019 1.104641 28 C 3.451466 2.568524 2.862477 3.514132 1.546006 29 H 4.216035 3.520152 3.890073 4.341829 2.194724 30 H 4.202810 2.924347 2.782741 3.908942 2.193161 26 27 28 29 30 26 H 0.000000 27 H 1.771997 0.000000 28 C 2.173428 2.181618 0.000000 29 H 2.452443 2.574802 1.105846 0.000000 30 H 3.088711 2.467710 1.109126 1.773296 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7120129 0.7202271 0.6108302 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3218874995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000061 -0.000053 -0.000134 Rot= 1.000000 0.000028 0.000039 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) = 0.983801949332E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=8.06D-03 Max=7.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=8.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-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 -0.000018791 0.000228155 0.000042829 2 6 0.000000526 -0.000021466 0.000153539 3 6 0.000240012 0.000099513 -0.000173256 4 6 0.000219899 0.000221786 0.000538237 5 1 0.000003927 0.000066466 -0.000018260 6 1 0.000016358 -0.000033057 0.000030857 7 6 0.000707848 0.000023391 -0.001281973 8 1 0.000079796 -0.000120550 -0.000146280 9 1 0.000105630 0.000074807 -0.000201599 10 6 0.000320172 -0.000080389 -0.000437925 11 1 0.000031554 0.000007881 -0.000063178 12 1 0.000029468 -0.000072287 0.000005482 13 6 -0.000396923 0.000588413 0.000295952 14 1 -0.000071075 0.000057665 0.000077143 15 1 -0.000047610 0.000110751 -0.000028898 16 6 -0.000365286 0.000237415 0.000681501 17 1 -0.000034202 -0.000011881 0.000101203 18 1 -0.000055115 0.000060602 0.000074529 19 6 -0.000339793 -0.000410860 -0.000415074 20 1 -0.000021847 -0.000028731 -0.000079386 21 1 -0.000056603 -0.000065494 -0.000011914 22 6 -0.000431974 -0.000520579 -0.000672315 23 1 0.000003719 0.000010723 -0.000094219 24 1 -0.000075078 -0.000087202 -0.000107547 25 6 -0.000215587 -0.000569628 0.000355187 26 1 -0.000050620 -0.000110295 0.000056598 27 1 -0.000016279 -0.000044237 0.000019355 28 6 0.000336796 0.000289472 0.001046388 29 1 0.000049574 -0.000008961 0.000171140 30 1 0.000051505 0.000108578 0.000081883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281973 RMS 0.000292573 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.011340978 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 11.94927 # 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 -0.719986 -0.968939 -0.768066 2 6 0 0.847299 -0.798752 -0.886829 3 6 0 0.575991 0.701165 -0.684030 4 6 0 -0.760963 0.566893 -0.706098 5 1 0 -1.175389 -1.430775 -1.655336 6 1 0 1.186032 -1.033276 -1.913496 7 6 0 1.602026 1.691252 -0.317893 8 1 0 1.878944 2.328521 -1.180809 9 1 0 1.203233 2.381264 0.454535 10 6 0 2.845135 0.948095 0.220453 11 1 0 3.433002 1.626693 0.863981 12 1 0 3.502313 0.672431 -0.626104 13 6 0 2.468870 -0.319892 1.007753 14 1 0 3.371107 -0.738137 1.490281 15 1 0 1.775950 -0.045388 1.827078 16 6 0 1.810702 -1.400848 0.127923 17 1 0 2.597039 -1.968383 -0.406143 18 1 0 1.294684 -2.138834 0.769696 19 6 0 -1.331613 -1.505421 0.525131 20 1 0 -1.439129 -2.602959 0.483111 21 1 0 -0.663482 -1.288484 1.381576 22 6 0 -2.705208 -0.843777 0.762437 23 1 0 -3.402156 -1.153855 -0.039612 24 1 0 -3.133718 -1.223306 1.708748 25 6 0 -2.644376 0.694913 0.816231 26 1 0 -2.059233 1.008078 1.702434 27 1 0 -3.662094 1.102192 0.952811 28 6 0 -2.003788 1.310305 -0.449172 29 1 0 -1.823696 2.392136 -0.307004 30 1 0 -2.693961 1.219143 -1.312646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580966 0.000000 3 C 2.115624 1.537689 0.000000 4 C 1.537628 2.117584 1.343861 0.000000 5 H 1.099060 2.254179 2.925053 2.250218 0.000000 6 H 2.224647 1.106248 2.211791 2.794484 2.408519 7 C 3.559637 2.663348 1.472100 2.645488 4.387465 8 H 4.218772 3.306139 2.143073 3.209017 4.866871 9 H 4.051837 3.469647 2.124263 2.914974 4.963974 10 C 4.166807 2.875569 2.455214 3.742693 5.034106 11 H 5.162190 3.953983 3.378676 4.601920 6.077199 12 H 4.532335 3.046549 2.927036 4.265333 5.231032 13 C 3.707236 2.539339 2.736362 3.762379 4.648304 14 H 4.678723 3.467555 3.822550 4.858106 5.571830 15 H 3.717179 2.965678 2.881476 3.637004 4.770421 16 C 2.719141 1.523282 2.569482 3.343809 3.478168 17 H 3.483179 2.158862 3.359813 4.218267 4.010078 18 H 2.791462 2.177165 3.270387 3.704674 3.533185 19 C 1.527828 2.690849 3.157538 2.477106 2.187331 20 H 2.180053 3.218641 4.042297 3.452838 2.452862 21 H 2.173997 2.769108 3.124376 2.794693 3.083039 22 C 2.509823 3.916939 3.904533 2.815435 2.920709 23 H 2.785475 4.347613 4.436443 3.221968 2.765093 24 H 3.467768 4.771349 4.815695 3.829655 3.898097 25 C 2.996944 4.162120 3.552687 2.425101 3.575628 26 H 3.435921 4.291486 3.568447 2.771494 4.243090 27 H 3.988358 5.228048 4.560859 3.384536 4.404776 28 C 2.635298 3.573285 2.661104 1.470811 3.107185 29 H 3.567573 4.201450 2.959735 2.149462 4.105234 30 H 2.996806 4.098017 3.369873 2.128335 3.073362 6 7 8 9 10 6 H 0.000000 7 C 3.184659 0.000000 8 H 3.509791 1.107890 0.000000 9 H 4.155351 1.109863 1.770230 0.000000 10 C 3.351446 1.545127 2.191492 2.191942 0.000000 11 H 4.454064 2.180245 2.662485 2.389329 1.104632 12 H 3.151504 2.178091 2.384462 3.061643 1.106586 13 C 3.269294 2.559971 3.485958 3.033831 1.539223 14 H 4.055534 3.507289 4.331935 3.937399 2.175428 15 H 3.913543 2.765333 3.833201 2.846141 2.170578 16 C 2.166267 3.131036 3.952927 3.844485 2.568296 17 H 2.266601 3.793517 4.424833 4.647891 2.993329 18 H 2.904063 3.993353 4.909490 4.531994 3.497813 19 C 3.536715 4.419915 5.283655 4.640770 4.853637 20 H 3.885756 5.322639 6.172336 5.641398 5.570807 21 H 3.787259 4.110906 5.110036 4.220318 4.319825 22 C 4.726338 5.113291 5.903738 5.076574 5.857547 23 H 4.957564 5.763151 6.428008 5.826736 6.596550 24 H 5.640656 5.918547 6.789094 5.777121 6.532740 25 C 5.010995 4.506757 5.207424 4.216479 5.527547 26 H 5.270088 4.237130 5.056273 3.753209 5.123738 27 H 6.023310 5.447260 6.062946 5.055266 6.550124 28 C 4.220375 3.628257 4.080155 3.499804 4.908325 29 H 4.834534 3.496703 3.804881 3.121276 4.915430 30 H 4.526450 4.434853 4.707394 4.434137 5.753733 11 12 13 14 15 11 H 0.000000 12 H 1.770811 0.000000 13 C 2.177020 2.173061 0.000000 14 H 2.447142 2.546763 1.105348 0.000000 15 H 2.543469 3.084428 1.107603 1.771401 0.000000 16 C 3.512783 2.780035 1.541348 2.174872 2.173846 17 H 3.903412 2.800322 2.175558 2.389374 3.059309 18 H 4.331338 3.837329 2.178058 2.606286 2.394199 19 C 5.711963 5.425424 4.010246 4.861668 3.672018 20 H 6.463179 6.031284 4.556326 5.256455 4.322517 21 H 5.054439 5.022929 3.299931 4.073403 2.773913 22 C 6.617489 6.539132 5.206315 6.120664 4.674576 23 H 7.434199 7.165960 6.021745 6.956327 5.614803 24 H 7.208186 7.285758 5.718090 6.526552 5.050380 25 C 6.148579 6.313685 5.216492 6.220451 4.594468 26 H 5.590201 6.038671 4.769676 5.708142 3.979191 27 H 7.115011 7.348904 6.293970 7.289829 5.626154 28 C 5.602068 5.545750 4.978438 6.070181 4.615804 29 H 5.439668 5.605853 5.244979 6.325727 4.842859 30 H 6.514866 6.258118 5.865808 6.962212 5.606872 16 17 18 19 20 16 C 0.000000 17 H 1.107090 0.000000 18 H 1.105789 1.762890 0.000000 19 C 3.169046 4.063977 2.712647 0.000000 20 H 3.483192 4.181400 2.787700 1.103592 0.000000 21 H 2.775943 3.780106 2.220789 1.107681 1.771076 22 C 4.594168 5.544740 4.204326 1.543001 2.185338 23 H 5.221395 6.065323 4.866771 2.174783 2.495319 24 H 5.194018 6.153819 4.618523 2.174425 2.505447 25 C 4.971288 6.004979 4.852677 2.578673 3.526975 26 H 4.822698 5.914921 4.692741 2.869348 3.861460 27 H 6.074302 7.102952 5.925151 3.523308 4.346301 28 C 4.715266 5.649713 4.925659 3.054407 4.062220 29 H 5.271123 6.210221 5.604753 4.015662 5.071799 30 H 5.406624 6.243136 5.614396 3.557621 4.405430 21 22 23 24 25 21 H 0.000000 22 C 2.179390 0.000000 23 H 3.088403 1.106873 0.000000 24 H 2.492661 1.105969 1.770210 0.000000 25 C 2.859618 1.540831 2.173624 2.171545 0.000000 26 H 2.706524 2.174913 3.084173 2.476618 1.107168 27 H 3.858865 2.176848 2.478350 2.501712 1.104663 28 C 3.449894 2.569058 2.862736 3.514619 1.546062 29 H 4.212406 3.520213 3.890640 4.341755 2.194479 30 H 4.203554 2.926044 2.784470 3.909957 2.193033 26 27 28 29 30 26 H 0.000000 27 H 1.771991 0.000000 28 C 2.173437 2.181478 0.000000 29 H 2.451313 2.575033 1.105894 0.000000 30 H 3.088388 2.466426 1.109160 1.773299 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7131805 0.7198369 0.6103656 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2986524079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000060 -0.000047 -0.000133 Rot= 1.000000 0.000025 0.000039 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) = 0.967378852692E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.15D-06 Max=7.98D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.84D-08 Max=2.27D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.36D-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 -0.000019259 0.000202918 0.000040441 2 6 0.000001603 -0.000029718 0.000151659 3 6 0.000221681 0.000082493 -0.000161134 4 6 0.000206227 0.000195920 0.000502307 5 1 0.000004667 0.000061863 -0.000016976 6 1 0.000015368 -0.000032110 0.000030085 7 6 0.000643869 0.000012471 -0.001193892 8 1 0.000071154 -0.000114088 -0.000133580 9 1 0.000097200 0.000066022 -0.000189467 10 6 0.000292860 -0.000059503 -0.000410817 11 1 0.000028120 0.000009064 -0.000059241 12 1 0.000026737 -0.000064684 0.000005526 13 6 -0.000351323 0.000562472 0.000267298 14 1 -0.000063610 0.000055936 0.000069312 15 1 -0.000040994 0.000103381 -0.000026971 16 6 -0.000334397 0.000228820 0.000645353 17 1 -0.000032316 -0.000010720 0.000095829 18 1 -0.000050549 0.000058621 0.000070910 19 6 -0.000339076 -0.000395600 -0.000402740 20 1 -0.000023972 -0.000026862 -0.000076773 21 1 -0.000055277 -0.000064731 -0.000012602 22 6 -0.000413992 -0.000470797 -0.000642909 23 1 0.000003661 0.000014144 -0.000088403 24 1 -0.000071464 -0.000079625 -0.000103965 25 6 -0.000184248 -0.000525487 0.000338551 26 1 -0.000045115 -0.000104868 0.000051673 27 1 -0.000012787 -0.000039212 0.000020233 28 6 0.000327137 0.000271669 0.000989272 29 1 0.000048544 -0.000010911 0.000161036 30 1 0.000049551 0.000103121 0.000079985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193892 RMS 0.000273959 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.011994579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 12.12765 # 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 -0.720131 -0.967176 -0.767742 2 6 0 0.847295 -0.799043 -0.885472 3 6 0 0.577905 0.701690 -0.685484 4 6 0 -0.759207 0.568553 -0.701675 5 1 0 -1.175110 -1.424585 -1.657751 6 1 0 1.187753 -1.036764 -1.910666 7 6 0 1.607694 1.691222 -0.328377 8 1 0 1.887294 2.318718 -1.197599 9 1 0 1.212084 2.390438 0.437241 10 6 0 2.847731 0.947666 0.216821 11 1 0 3.436020 1.628119 0.857953 12 1 0 3.506060 0.665489 -0.626665 13 6 0 2.465851 -0.314944 1.010074 14 1 0 3.365353 -0.732833 1.497902 15 1 0 1.770850 -0.034190 1.825528 16 6 0 1.807774 -1.398796 0.133663 17 1 0 2.594138 -1.969964 -0.396381 18 1 0 1.289190 -2.133007 0.777693 19 6 0 -1.334703 -1.508962 0.521528 20 1 0 -1.442015 -2.606341 0.474921 21 1 0 -0.669085 -1.295333 1.380743 22 6 0 -2.708849 -0.847908 0.756692 23 1 0 -3.402660 -1.152752 -0.050067 24 1 0 -3.141840 -1.232260 1.698986 25 6 0 -2.645977 0.690322 0.819293 26 1 0 -2.063193 0.997483 1.709152 27 1 0 -3.663562 1.098247 0.955100 28 6 0 -2.000789 1.312681 -0.440418 29 1 0 -1.818108 2.392992 -0.289867 30 1 0 -2.689732 1.229875 -1.305754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580808 0.000000 3 C 2.115839 1.537780 0.000000 4 C 1.537646 2.117770 1.343822 0.000000 5 H 1.099247 2.253406 2.922227 2.249368 0.000000 6 H 2.225115 1.106094 2.212512 2.798099 2.407798 7 C 3.560743 2.662702 1.472129 2.646121 4.384003 8 H 4.216698 3.301432 2.142788 3.211384 4.858228 9 H 4.056970 3.472093 2.124750 2.915885 4.964080 10 C 4.167208 2.875376 2.454948 3.741305 5.032380 11 H 5.162561 3.953751 3.377765 4.599463 6.075384 12 H 4.532790 3.046452 2.928970 4.267028 5.229236 13 C 3.706281 2.539128 2.733643 3.756548 4.648139 14 H 4.677525 3.467776 3.820327 4.852189 5.572474 15 H 3.714902 2.964368 2.875729 3.626464 4.769183 16 C 2.718296 1.523437 2.568194 3.340306 3.479573 17 H 3.482509 2.159103 3.359541 4.216894 4.011948 18 H 2.790144 2.177349 3.268382 3.699039 3.536386 19 C 1.527563 2.691607 3.162582 2.478606 2.186743 20 H 2.179952 3.218375 4.045947 3.454064 2.452768 21 H 2.174001 2.771542 3.132472 2.796187 3.083052 22 C 2.508609 3.917301 3.909459 2.816789 2.917951 23 H 2.783067 4.345703 4.437072 3.221075 2.760529 24 H 3.466943 4.772872 4.823107 3.831845 3.895214 25 C 2.995808 4.162618 3.557794 2.426535 3.573797 26 H 3.434925 4.293079 3.577314 2.774248 4.241597 27 H 3.987222 5.228312 4.564955 3.385373 4.402734 28 C 2.635332 3.573379 2.661396 1.470887 3.107454 29 H 3.567162 4.200977 2.959373 2.149287 4.105904 30 H 2.999303 4.099233 3.367665 2.128188 3.076385 6 7 8 9 10 6 H 0.000000 7 C 3.181493 0.000000 8 H 3.501012 1.107914 0.000000 9 H 4.154392 1.109766 1.770241 0.000000 10 C 3.349581 1.545253 2.191530 2.192149 0.000000 11 H 4.452141 2.180399 2.664728 2.388310 1.104604 12 H 3.149742 2.178279 2.383177 3.060992 1.106567 13 C 3.268835 2.559802 3.484928 3.036307 1.539242 14 H 4.056187 3.507236 4.331552 3.939085 2.175587 15 H 3.912071 2.764593 3.832627 2.849277 2.170634 16 C 2.166743 3.130771 3.949492 3.847765 2.567939 17 H 2.267563 3.792358 4.419771 4.649527 2.992139 18 H 2.905049 3.993690 4.906869 4.536894 3.497738 19 C 3.535720 4.429584 5.290349 4.658170 4.860105 20 H 3.882045 5.330578 6.175583 5.658044 5.576693 21 H 3.787885 4.126054 5.122917 4.244278 4.330560 22 C 4.725882 5.124168 5.913654 5.095355 5.864394 23 H 4.954510 5.767954 6.430517 5.838452 6.599271 24 H 5.640317 5.934224 6.803810 5.802809 6.543993 25 C 5.013281 4.518037 5.222076 4.233319 5.532633 26 H 5.273509 4.255374 5.079490 3.779619 5.132905 27 H 6.025457 5.457569 6.077471 5.070488 6.554743 28 C 4.224727 3.630013 4.086884 3.500628 4.906459 29 H 4.839981 3.497153 3.815691 3.116208 4.910779 30 H 4.531938 4.431250 4.706001 4.428217 5.749902 11 12 13 14 15 11 H 0.000000 12 H 1.770778 0.000000 13 C 2.177123 2.173062 0.000000 14 H 2.447166 2.547330 1.105310 0.000000 15 H 2.544065 3.084438 1.107617 1.771406 0.000000 16 C 3.512548 2.779127 1.541394 2.175019 2.173918 17 H 3.902348 2.798258 2.175698 2.390309 3.059723 18 H 4.331442 3.836446 2.178046 2.605694 2.394783 19 C 5.719638 5.429509 4.013548 4.862736 3.676931 20 H 6.470904 6.033391 4.561612 5.259972 4.331581 21 H 5.066732 5.030541 3.305508 4.075146 2.782372 22 C 6.625736 6.544397 5.208241 6.120339 4.676777 23 H 7.438098 7.167209 6.022064 6.955468 5.615536 24 H 7.222005 7.294154 5.723834 6.529427 5.058251 25 C 6.153995 6.319729 5.213228 6.214657 4.587569 26 H 5.600321 6.048376 4.766909 5.701555 3.972125 27 H 7.119991 7.354776 6.290456 7.283757 5.618975 28 C 5.598586 5.547877 4.970309 6.061080 4.601503 29 H 5.432162 5.607536 5.232119 6.311510 4.821486 30 H 6.508846 6.258397 5.859144 6.955341 5.594603 16 17 18 19 20 16 C 0.000000 17 H 1.107044 0.000000 18 H 1.105790 1.762930 0.000000 19 C 3.168239 4.060895 2.709219 0.000000 20 H 3.483641 4.177878 2.788404 1.103599 0.000000 21 H 2.775021 3.776495 2.213641 1.107671 1.771067 22 C 4.592551 5.541683 4.199551 1.542910 2.185486 23 H 5.219475 6.062125 4.864108 2.174869 2.496531 24 H 5.193906 6.151115 4.614559 2.174562 2.505164 25 C 4.966931 6.001149 4.843393 2.577781 3.526487 26 H 4.817542 5.910139 4.680391 2.867650 3.859630 27 H 6.070049 7.099241 5.916268 3.522657 4.346242 28 C 4.710290 5.647217 4.917370 3.054617 4.063104 29 H 5.263464 6.206017 5.592821 4.014634 5.071458 30 H 5.404572 6.243814 5.610843 3.560379 4.409554 21 22 23 24 25 21 H 0.000000 22 C 2.179511 0.000000 23 H 3.088686 1.106871 0.000000 24 H 2.493948 1.105950 1.770179 0.000000 25 C 2.857649 1.540787 2.173771 2.171649 0.000000 26 H 2.703405 2.174746 3.084240 2.476961 1.107174 27 H 3.857109 2.176779 2.478997 2.501364 1.104683 28 C 3.448450 2.569546 2.862862 3.515078 1.546115 29 H 4.208912 3.520247 3.891094 4.341688 2.194240 30 H 4.204398 2.927667 2.786024 3.910879 2.192911 26 27 28 29 30 26 H 0.000000 27 H 1.771984 0.000000 28 C 2.173453 2.181345 0.000000 29 H 2.450223 2.575268 1.105943 0.000000 30 H 3.088077 2.465184 1.109191 1.773301 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7143605 0.7194341 0.6099031 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2747431429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000059 -0.000041 -0.000132 Rot= 1.000000 0.000022 0.000038 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) = 0.952028230955E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.92D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.28D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-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 -0.000019356 0.000179779 0.000037042 2 6 0.000002684 -0.000035934 0.000149082 3 6 0.000203662 0.000067812 -0.000148959 4 6 0.000192337 0.000172358 0.000466163 5 1 0.000005347 0.000057409 -0.000015735 6 1 0.000014507 -0.000030927 0.000029291 7 6 0.000582802 0.000003304 -0.001106187 8 1 0.000062981 -0.000107313 -0.000121180 9 1 0.000089091 0.000057685 -0.000177091 10 6 0.000267163 -0.000042051 -0.000385453 11 1 0.000025149 0.000009841 -0.000055666 12 1 0.000023936 -0.000057757 0.000005291 13 6 -0.000308528 0.000534988 0.000240429 14 1 -0.000056525 0.000053872 0.000061891 15 1 -0.000034757 0.000096207 -0.000025018 16 6 -0.000306930 0.000219482 0.000610534 17 1 -0.000030810 -0.000009804 0.000090763 18 1 -0.000046495 0.000056780 0.000067317 19 6 -0.000334584 -0.000378793 -0.000389741 20 1 -0.000025475 -0.000024875 -0.000073981 21 1 -0.000053597 -0.000063538 -0.000013339 22 6 -0.000393804 -0.000423648 -0.000611325 23 1 0.000003717 0.000016981 -0.000082300 24 1 -0.000067467 -0.000072252 -0.000099987 25 6 -0.000155140 -0.000483391 0.000321310 26 1 -0.000039948 -0.000099299 0.000046772 27 1 -0.000009604 -0.000034661 0.000020916 28 6 0.000315153 0.000253174 0.000930643 29 1 0.000047042 -0.000012734 0.000150726 30 1 0.000047448 0.000097304 0.000077790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106187 RMS 0.000255617 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 = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.012711661 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 12.30603 # 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 -0.720285 -0.965498 -0.767435 2 6 0 0.847301 -0.799406 -0.884044 3 6 0 0.579787 0.702126 -0.686924 4 6 0 -0.757455 0.570113 -0.697280 5 1 0 -1.174741 -1.418453 -1.660220 6 1 0 1.189510 -1.040364 -1.907734 7 6 0 1.613195 1.691115 -0.338778 8 1 0 1.895312 2.308906 -1.214148 9 1 0 1.220717 2.399310 0.420031 10 6 0 2.850274 0.947360 0.213162 11 1 0 3.438941 1.629713 0.851878 12 1 0 3.509716 0.658806 -0.627268 13 6 0 2.463019 -0.309903 1.012317 14 1 0 3.359910 -0.727355 1.505217 15 1 0 1.766131 -0.022995 1.824031 16 6 0 1.804885 -1.396686 0.139491 17 1 0 2.591194 -1.971588 -0.386487 18 1 0 1.283724 -2.126986 0.785888 19 6 0 -1.337962 -1.512594 0.517791 20 1 0 -1.445267 -2.609771 0.466462 21 1 0 -0.674859 -1.302521 1.379808 22 6 0 -2.712549 -0.851900 0.750841 23 1 0 -3.403232 -1.151285 -0.060630 24 1 0 -3.150094 -1.241069 1.689023 25 6 0 -2.647422 0.685801 0.822409 26 1 0 -2.066850 0.986767 1.715831 27 1 0 -3.664784 1.094531 0.957616 28 6 0 -1.997698 1.315050 -0.431597 29 1 0 -1.812299 2.393746 -0.272655 30 1 0 -2.685475 1.240721 -1.298666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580668 0.000000 3 C 2.116042 1.537861 0.000000 4 C 1.537662 2.117949 1.343782 0.000000 5 H 1.099438 2.252626 2.919336 2.248505 0.000000 6 H 2.225580 1.105942 2.213235 2.801698 2.407052 7 C 3.561806 2.662067 1.472154 2.646724 4.380434 8 H 4.214572 3.296801 2.142502 3.213677 4.849475 9 H 4.061957 3.474455 2.125224 2.916764 4.963968 10 C 4.167671 2.875231 2.454670 3.739910 5.030643 11 H 5.162989 3.953561 3.376847 4.596997 6.073550 12 H 4.533312 3.046435 2.930857 4.268667 5.227440 13 C 3.705501 2.538965 2.730968 3.750814 4.648078 14 H 4.676499 3.467991 3.818112 4.846350 5.573209 15 H 3.712987 2.963230 2.870211 3.616252 4.768232 16 C 2.717521 1.523593 2.566874 3.336776 3.481035 17 H 3.481843 2.159337 3.359280 4.215482 4.013804 18 H 2.788892 2.177523 3.266279 3.693311 3.539705 19 C 1.527300 2.692426 3.167662 2.480132 2.186146 20 H 2.179848 3.218254 4.049667 3.455292 2.452590 21 H 2.174005 2.774009 3.140720 2.797834 3.083033 22 C 2.507426 3.917670 3.914286 2.818079 2.915313 23 H 2.780701 4.343831 4.437546 3.220043 2.756128 24 H 3.466135 4.774401 4.830438 3.833998 3.892417 25 C 2.994704 4.163042 3.562756 2.427924 3.572131 26 H 3.433829 4.294420 3.585936 2.776908 4.240125 27 H 3.986175 5.228539 4.568903 3.386186 4.400962 28 C 2.635426 3.573466 2.661634 1.470959 3.107863 29 H 3.566766 4.200416 2.958931 2.149101 4.106662 30 H 3.001929 4.100553 3.365448 2.128060 3.079649 6 7 8 9 10 6 H 0.000000 7 C 3.178381 0.000000 8 H 3.492395 1.107939 0.000000 9 H 4.153411 1.109672 1.770252 0.000000 10 C 3.347743 1.545372 2.191569 2.192352 0.000000 11 H 4.450248 2.180546 2.666938 2.387318 1.104578 12 H 3.148036 2.178459 2.381923 3.060344 1.106549 13 C 3.268348 2.559635 3.483906 3.038742 1.539262 14 H 4.056704 3.507182 4.331151 3.940787 2.175731 15 H 3.910704 2.763929 3.832099 2.852412 2.170681 16 C 2.167206 3.130495 3.946128 3.850915 2.567648 17 H 2.268499 3.791325 4.414963 4.651174 2.991146 18 H 2.906067 3.993910 4.904215 4.541495 3.497670 19 C 3.534726 4.439232 5.296936 4.675402 4.866774 20 H 3.878389 5.338559 6.178778 5.674550 5.582922 21 H 3.788474 4.141326 5.135833 4.268246 4.341611 22 C 4.725422 5.134808 5.923196 5.113744 5.871238 23 H 4.951503 5.772447 6.432581 5.849673 6.601940 24 H 5.639956 5.949672 6.818125 5.828094 6.555288 25 C 5.015514 4.529003 5.236264 4.249767 5.537532 26 H 5.276681 4.273201 5.102112 3.805584 5.141758 27 H 6.027618 5.467504 6.091463 5.085230 6.559104 28 C 4.229096 3.631609 4.093368 3.501298 4.904462 29 H 4.845354 3.497438 3.826223 3.111115 4.905878 30 H 4.537601 4.427505 4.704441 4.422057 5.745972 11 12 13 14 15 11 H 0.000000 12 H 1.770746 0.000000 13 C 2.177218 2.173065 0.000000 14 H 2.447216 2.547818 1.105274 0.000000 15 H 2.544567 3.084446 1.107632 1.771410 0.000000 16 C 3.512368 2.778384 1.541448 2.175158 2.173984 17 H 3.901485 2.796538 2.175839 2.391147 3.060087 18 H 4.331525 3.835712 2.178026 2.605177 2.395253 19 C 5.727522 5.433795 4.017272 4.864320 3.682467 20 H 6.478986 6.035868 4.567499 5.264240 4.341368 21 H 5.079375 5.038435 3.311588 4.077487 2.791586 22 C 6.633961 6.549656 5.210434 6.120404 4.679465 23 H 7.441906 7.168428 6.022627 6.954975 5.616699 24 H 7.235854 7.302588 5.729924 6.532827 5.066675 25 C 6.159193 6.325555 5.210000 6.208967 4.580949 26 H 5.610127 6.057702 4.764031 5.694935 3.965233 27 H 7.124641 7.360378 6.286922 7.277737 5.611985 28 C 5.594941 5.549825 4.962193 6.051994 4.587443 29 H 5.424375 5.608887 5.219120 6.297130 4.800197 30 H 6.502663 6.258577 5.852526 6.948507 5.582563 16 17 18 19 20 16 C 0.000000 17 H 1.106999 0.000000 18 H 1.105792 1.762978 0.000000 19 C 3.167654 4.057914 2.706029 0.000000 20 H 3.484534 4.174665 2.789715 1.103606 0.000000 21 H 2.774236 3.772871 2.206475 1.107660 1.771054 22 C 4.591051 5.538674 4.194910 1.542827 2.185631 23 H 5.217735 6.059062 4.861702 2.174961 2.497726 24 H 5.193947 6.148478 4.610775 2.174702 2.504881 25 C 4.962476 5.997187 4.833944 2.576901 3.525999 26 H 4.812071 5.904996 4.667612 2.865900 3.857767 27 H 6.065704 7.095418 5.907232 3.522023 4.346187 28 C 4.705241 5.644640 4.908933 3.054858 4.063977 29 H 5.255593 6.201600 5.580582 4.013638 5.071113 30 H 5.402550 6.244536 5.607259 3.563151 4.413624 21 22 23 24 25 21 H 0.000000 22 C 2.179642 0.000000 23 H 3.088973 1.106870 0.000000 24 H 2.495231 1.105930 1.770148 0.000000 25 C 2.855718 1.540743 2.173912 2.171757 0.000000 26 H 2.700257 2.174587 3.084315 2.477375 1.107180 27 H 3.855354 2.176718 2.479703 2.500978 1.104702 28 C 3.447139 2.569989 2.862858 3.515507 1.546165 29 H 4.205566 3.520257 3.891435 4.341630 2.194008 30 H 4.205339 2.929210 2.787400 3.911705 2.192793 26 27 28 29 30 26 H 0.000000 27 H 1.771975 0.000000 28 C 2.173476 2.181219 0.000000 29 H 2.449176 2.575504 1.105992 0.000000 30 H 3.087779 2.463985 1.109220 1.773302 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7155535 0.7190203 0.6094446 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2503562452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000057 -0.000035 -0.000131 Rot= 1.000000 0.000020 0.000038 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) = 0.937735365636E-02 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=8.06D-03 Max=7.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.86D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.28D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-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 -0.000019140 0.000158600 0.000032881 2 6 0.000003745 -0.000040289 0.000145877 3 6 0.000186021 0.000055289 -0.000136686 4 6 0.000178274 0.000150953 0.000430024 5 1 0.000005963 0.000053099 -0.000014522 6 1 0.000013745 -0.000029528 0.000028471 7 6 0.000524641 -0.000004197 -0.001019057 8 1 0.000055269 -0.000100267 -0.000109121 9 1 0.000081316 0.000049815 -0.000164519 10 6 0.000243067 -0.000027818 -0.000361635 11 1 0.000022609 0.000010229 -0.000052404 12 1 0.000021093 -0.000051460 0.000004815 13 6 -0.000268405 0.000506112 0.000215212 14 1 -0.000049815 0.000051511 0.000054876 15 1 -0.000028890 0.000089216 -0.000023071 16 6 -0.000282375 0.000209474 0.000576719 17 1 -0.000029630 -0.000009064 0.000085949 18 1 -0.000042855 0.000055048 0.000063701 19 6 -0.000326726 -0.000360610 -0.000375983 20 1 -0.000026417 -0.000022780 -0.000071014 21 1 -0.000051607 -0.000061952 -0.000014105 22 6 -0.000371789 -0.000379080 -0.000577762 23 1 0.000003859 0.000019258 -0.000075956 24 1 -0.000063146 -0.000065093 -0.000095632 25 6 -0.000128302 -0.000443215 0.000303453 26 1 -0.000035124 -0.000093600 0.000041911 27 1 -0.000006726 -0.000030555 0.000021396 28 6 0.000301035 0.000234142 0.000870653 29 1 0.000045106 -0.000014409 0.000140240 30 1 0.000045206 0.000091172 0.000075290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019057 RMS 0.000237528 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 = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.013505745 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 12.48441 # 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 -0.720446 -0.963900 -0.767154 2 6 0 0.847319 -0.799834 -0.882543 3 6 0 0.581634 0.702478 -0.688346 4 6 0 -0.755710 0.571579 -0.692921 5 1 0 -1.174276 -1.412375 -1.662753 6 1 0 1.191320 -1.044064 -1.904693 7 6 0 1.618528 1.690935 -0.349079 8 1 0 1.902988 2.299116 -1.230430 9 1 0 1.229136 2.407869 0.402948 10 6 0 2.852770 0.947163 0.209458 11 1 0 3.441799 1.631457 0.845717 12 1 0 3.513260 0.652353 -0.627947 13 6 0 2.460376 -0.304774 1.014484 14 1 0 3.354788 -0.721719 1.512218 15 1 0 1.761812 -0.011793 1.822600 16 6 0 1.802015 -1.394520 0.145425 17 1 0 2.588176 -1.973283 -0.376429 18 1 0 1.278243 -2.120745 0.794306 19 6 0 -1.341382 -1.516313 0.513911 20 1 0 -1.448874 -2.613242 0.457725 21 1 0 -0.680790 -1.310045 1.378755 22 6 0 -2.716297 -0.855753 0.744896 23 1 0 -3.403870 -1.149465 -0.071275 24 1 0 -3.158452 -1.249728 1.678877 25 6 0 -2.648709 0.681346 0.825577 26 1 0 -2.070195 0.975937 1.722460 27 1 0 -3.665760 1.091031 0.960366 28 6 0 -1.994526 1.317404 -0.422722 29 1 0 -1.806296 2.394390 -0.255394 30 1 0 -2.681199 1.251649 -1.291389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580544 0.000000 3 C 2.116232 1.537934 0.000000 4 C 1.537676 2.118120 1.343743 0.000000 5 H 1.099631 2.251839 2.916383 2.247630 0.000000 6 H 2.226044 1.105792 2.213962 2.805284 2.406290 7 C 3.562827 2.661442 1.472175 2.647299 4.376760 8 H 4.212399 3.292257 2.142215 3.215895 4.840623 9 H 4.066796 3.476726 2.125685 2.917620 4.963645 10 C 4.168190 2.875117 2.454380 3.738513 5.028886 11 H 5.163479 3.953402 3.375929 4.594544 6.071695 12 H 4.533864 3.046458 2.932677 4.270229 5.225602 13 C 3.704904 2.538848 2.728344 3.745189 4.648126 14 H 4.675652 3.468196 3.815915 4.840605 5.574035 15 H 3.711460 2.962280 2.864935 3.606395 4.767591 16 C 2.716808 1.523750 2.565522 3.333216 3.482547 17 H 3.481163 2.159564 3.359047 4.214031 4.015631 18 H 2.787688 2.177688 3.264063 3.687468 3.543131 19 C 1.527039 2.693295 3.172766 2.481682 2.185542 20 H 2.179740 3.218271 4.053448 3.456522 2.452328 21 H 2.174009 2.776490 3.149106 2.799636 3.082981 22 C 2.506275 3.918041 3.919007 2.819308 2.912805 23 H 2.778389 4.342004 4.437872 3.218879 2.751910 24 H 3.465348 4.775926 4.837674 3.836111 3.889717 25 C 2.993631 4.163385 3.567565 2.429265 3.570631 26 H 3.432633 4.295496 3.594295 2.779468 4.238675 27 H 3.985215 5.228725 4.572699 3.386972 4.399464 28 C 2.635576 3.573544 2.661821 1.471030 3.108405 29 H 3.566382 4.199769 2.958416 2.148908 4.107502 30 H 3.004668 4.101972 3.363232 2.127949 3.083140 6 7 8 9 10 6 H 0.000000 7 C 3.175320 0.000000 8 H 3.483957 1.107962 0.000000 9 H 4.152406 1.109579 1.770262 0.000000 10 C 3.345898 1.545482 2.191607 2.192553 0.000000 11 H 4.448351 2.180687 2.669100 2.386365 1.104554 12 H 3.146317 2.178630 2.380712 3.059707 1.106530 13 C 3.267820 2.559467 3.482896 3.041112 1.539281 14 H 4.057066 3.507125 4.330737 3.942486 2.175861 15 H 3.909444 2.763332 3.831608 2.855506 2.170717 16 C 2.167660 3.130213 3.942857 3.853916 2.567424 17 H 2.269415 3.790443 4.410464 4.652839 2.990364 18 H 2.907128 3.993999 4.901534 4.545758 3.497605 19 C 3.533730 4.448849 5.303411 4.692449 4.873635 20 H 3.874786 5.346572 6.181918 5.690896 5.589478 21 H 3.789007 4.156700 5.148767 4.292190 4.352963 22 C 4.724961 5.145203 5.932361 5.131724 5.878070 23 H 4.948565 5.776636 6.434213 5.860397 6.604559 24 H 5.639573 5.964867 6.832022 5.852942 6.566605 25 C 5.017692 4.539647 5.249980 4.265814 5.542249 26 H 5.279595 4.290591 5.124114 3.831073 5.150299 27 H 6.029794 5.477064 6.104917 5.099488 6.563215 28 C 4.233484 3.633058 4.099606 3.501834 4.902347 29 H 4.850655 3.497577 3.836478 3.106033 4.900760 30 H 4.543440 4.423638 4.702731 4.415693 5.741957 11 12 13 14 15 11 H 0.000000 12 H 1.770717 0.000000 13 C 2.177306 2.173071 0.000000 14 H 2.447290 2.548234 1.105240 0.000000 15 H 2.544980 3.084452 1.107647 1.771414 0.000000 16 C 3.512241 2.777796 1.541509 2.175291 2.174044 17 H 3.900829 2.795176 2.175981 2.391881 3.060400 18 H 4.331586 3.835125 2.177997 2.604748 2.395601 19 C 5.735623 5.438245 4.021414 4.866417 3.688640 20 H 6.487426 6.038673 4.573975 5.269250 4.351888 21 H 5.092377 5.046575 3.318161 4.080421 2.801564 22 C 6.642178 6.554881 5.212889 6.120852 4.682646 23 H 7.445642 7.169596 6.023434 6.954845 5.618303 24 H 7.249737 7.311025 5.736339 6.536732 5.075641 25 C 6.164203 6.331148 5.206810 6.203390 4.574624 26 H 5.619649 6.066637 4.761043 5.688293 3.958524 27 H 7.128997 7.365698 6.283371 7.271774 5.605194 28 C 5.591172 5.551587 4.954108 6.042945 4.573654 29 H 5.416366 5.609917 5.206013 6.282626 4.779034 30 H 6.496352 6.258645 5.845965 6.941725 5.570777 16 17 18 19 20 16 C 0.000000 17 H 1.106953 0.000000 18 H 1.105797 1.763034 0.000000 19 C 3.167264 4.054991 2.703034 0.000000 20 H 3.485842 4.171706 2.791596 1.103615 0.000000 21 H 2.773547 3.769176 2.199232 1.107648 1.771038 22 C 4.589639 5.535673 4.190346 1.542752 2.185772 23 H 5.216152 6.056104 4.859505 2.175057 2.498898 24 H 5.194099 6.145855 4.607102 2.174846 2.504603 25 C 4.957900 5.993065 4.824276 2.576032 3.525511 26 H 4.806258 5.899462 4.654347 2.864100 3.855879 27 H 6.061242 7.091456 5.897986 3.521405 4.346133 28 C 4.700111 5.641978 4.900310 3.055132 4.064837 29 H 5.247514 6.196983 5.568007 4.012677 5.070767 30 H 5.400542 6.245290 5.603601 3.565926 4.417625 21 22 23 24 25 21 H 0.000000 22 C 2.179782 0.000000 23 H 3.089261 1.106869 0.000000 24 H 2.496501 1.105910 1.770117 0.000000 25 C 2.853830 1.540698 2.174047 2.171866 0.000000 26 H 2.697090 2.174435 3.084397 2.477859 1.107185 27 H 3.853604 2.176666 2.480463 2.500555 1.104719 28 C 3.445970 2.570388 2.862727 3.515907 1.546214 29 H 4.202386 3.520243 3.891665 4.341581 2.193782 30 H 4.206374 2.930671 2.788598 3.912433 2.192681 26 27 28 29 30 26 H 0.000000 27 H 1.771965 0.000000 28 C 2.173506 2.181100 0.000000 29 H 2.448175 2.575737 1.106042 0.000000 30 H 3.087496 2.462835 1.109246 1.773302 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7167605 0.7185965 0.6089912 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2256641299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000056 -0.000030 -0.000129 Rot= 1.000000 0.000018 0.000037 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) = 0.924486401254E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=8.06D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.30D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.14D-06 Max=7.80D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.92D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.83D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.37D-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 -0.000018668 0.000139246 0.000028201 2 6 0.000004767 -0.000042961 0.000142113 3 6 0.000168818 0.000044748 -0.000124284 4 6 0.000164100 0.000131573 0.000394080 5 1 0.000006513 0.000048928 -0.000013321 6 1 0.000013052 -0.000027930 0.000027622 7 6 0.000469364 -0.000010131 -0.000932726 8 1 0.000048010 -0.000092992 -0.000097438 9 1 0.000073851 0.000042425 -0.000151796 10 6 0.000220559 -0.000016582 -0.000339149 11 1 0.000020458 0.000010252 -0.000049413 12 1 0.000018236 -0.000045755 0.000004139 13 6 -0.000230803 0.000475986 0.000191508 14 1 -0.000043473 0.000048881 0.000048254 15 1 -0.000023383 0.000082394 -0.000021158 16 6 -0.000260256 0.000198859 0.000543601 17 1 -0.000028727 -0.000008438 0.000081336 18 1 -0.000039545 0.000053395 0.000060022 19 6 -0.000315889 -0.000341196 -0.000361363 20 1 -0.000026845 -0.000020584 -0.000067871 21 1 -0.000049352 -0.000060002 -0.000014877 22 6 -0.000348302 -0.000337042 -0.000542438 23 1 0.000004065 0.000021000 -0.000069424 24 1 -0.000058562 -0.000058159 -0.000090928 25 6 -0.000103777 -0.000404850 0.000284986 26 1 -0.000030648 -0.000087782 0.000037100 27 1 -0.000004150 -0.000026864 0.000021658 28 6 0.000284970 0.000214732 0.000809469 29 1 0.000042778 -0.000015916 0.000129610 30 1 0.000042838 0.000084767 0.000072486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932726 RMS 0.000219677 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 = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.014393494 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 12.66279 # 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 -0.720613 -0.962378 -0.766910 2 6 0 0.847349 -0.800318 -0.880962 3 6 0 0.583443 0.702756 -0.689742 4 6 0 -0.753976 0.572954 -0.688606 5 1 0 -1.173708 -1.406349 -1.665360 6 1 0 1.193197 -1.047851 -1.901532 7 6 0 1.623692 1.690690 -0.359263 8 1 0 1.910315 2.289385 -1.246418 9 1 0 1.237342 2.416103 0.386039 10 6 0 2.855226 0.947062 0.205692 11 1 0 3.444632 1.633330 0.839431 12 1 0 3.516669 0.646101 -0.628743 13 6 0 2.457933 -0.299560 1.016577 14 1 0 3.350002 -0.715939 1.518897 15 1 0 1.757913 -0.000572 1.821247 16 6 0 1.799145 -1.392295 0.151481 17 1 0 2.585047 -1.975081 -0.366171 18 1 0 1.272704 -2.114252 0.802975 19 6 0 -1.344954 -1.520117 0.509879 20 1 0 -1.452825 -2.616752 0.448694 21 1 0 -0.686863 -1.317907 1.377569 22 6 0 -2.720084 -0.859468 0.738864 23 1 0 -3.404571 -1.147303 -0.081979 24 1 0 -3.166888 -1.258230 1.668566 25 6 0 -2.649835 0.676952 0.828797 26 1 0 -2.073221 0.964999 1.729028 27 1 0 -3.666490 1.087735 0.963357 28 6 0 -1.991285 1.319734 -0.413806 29 1 0 -1.800124 2.394922 -0.238112 30 1 0 -2.676918 1.262629 -1.283934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580435 0.000000 3 C 2.116409 1.537999 0.000000 4 C 1.537689 2.118282 1.343704 0.000000 5 H 1.099826 2.251050 2.913372 2.246745 0.000000 6 H 2.226510 1.105643 2.214691 2.808858 2.405523 7 C 3.563806 2.660826 1.472191 2.647849 4.372984 8 H 4.210187 3.287813 2.141931 3.218033 4.831683 9 H 4.071488 3.478900 2.126134 2.918460 4.963118 10 C 4.168758 2.875017 2.454075 3.737120 5.027096 11 H 5.164039 3.953262 3.375018 4.592125 6.069819 12 H 4.534408 3.046475 2.934407 4.271691 5.223673 13 C 3.704498 2.538778 2.725779 3.739691 4.648288 14 H 4.674992 3.468388 3.813742 4.834971 5.574954 15 H 3.710352 2.961529 2.859915 3.596926 4.767288 16 C 2.716147 1.523908 2.564143 3.329622 3.484102 17 H 3.480452 2.159785 3.358858 4.212543 4.017410 18 H 2.786515 2.177842 3.261720 3.681484 3.546651 19 C 1.526782 2.694205 3.177888 2.483257 2.184933 20 H 2.179628 3.218418 4.057284 3.457754 2.451979 21 H 2.174012 2.778969 3.157615 2.801596 3.082897 22 C 2.505160 3.918406 3.923614 2.820476 2.910438 23 H 2.776140 4.340229 4.438057 3.217597 2.747898 24 H 3.464582 4.777433 4.844797 3.838181 3.887128 25 C 2.992587 4.163639 3.572214 2.430557 3.569301 26 H 3.431332 4.296292 3.602372 2.781917 4.237250 27 H 3.984342 5.228862 4.576339 3.387731 4.398246 28 C 2.635778 3.573611 2.661959 1.471097 3.109075 29 H 3.566011 4.199038 2.957835 2.148706 4.108417 30 H 3.007508 4.103486 3.361023 2.127857 3.086839 6 7 8 9 10 6 H 0.000000 7 C 3.172306 0.000000 8 H 3.475712 1.107986 0.000000 9 H 4.151373 1.109488 1.770272 0.000000 10 C 3.344011 1.545584 2.191645 2.192750 0.000000 11 H 4.446411 2.180821 2.671199 2.385462 1.104531 12 H 3.144516 2.178795 2.379554 3.059088 1.106511 13 C 3.267240 2.559294 3.481906 3.043394 1.539300 14 H 4.057254 3.507063 4.330315 3.944158 2.175979 15 H 3.908296 2.762789 3.831148 2.858519 2.170742 16 C 2.168105 3.129926 3.939701 3.856752 2.567263 17 H 2.270316 3.789740 4.406332 4.654527 2.989807 18 H 2.908246 3.993942 4.898834 4.549638 3.497538 19 C 3.532726 4.458424 5.309770 4.709291 4.880678 20 H 3.871233 5.354606 6.185005 5.707061 5.596349 21 H 3.789467 4.172158 5.161705 4.316078 4.364605 22 C 4.724505 5.155344 5.941145 5.149279 5.884887 23 H 4.945719 5.780529 6.435429 5.870627 6.607130 24 H 5.639167 5.979788 6.845486 5.877316 6.577930 25 C 5.019814 4.549965 5.263213 4.281451 5.546792 26 H 5.282237 4.307523 5.145467 3.856054 5.158533 27 H 6.031988 5.486246 6.117828 5.113260 6.567086 28 C 4.237890 3.634369 4.105599 3.502257 4.900135 29 H 4.855885 3.497590 3.846449 3.101002 4.895461 30 H 4.549455 4.419672 4.700887 4.409166 5.737873 11 12 13 14 15 11 H 0.000000 12 H 1.770691 0.000000 13 C 2.177389 2.173079 0.000000 14 H 2.447385 2.548585 1.105207 0.000000 15 H 2.545313 3.084454 1.107662 1.771415 0.000000 16 C 3.512166 2.777354 1.541577 2.175417 2.174100 17 H 3.900384 2.794183 2.176125 2.392505 3.060659 18 H 4.331625 3.834677 2.177958 2.604418 2.395819 19 C 5.743951 5.442824 4.025972 4.869028 3.695468 20 H 6.496227 6.041767 4.581036 5.274995 4.363157 21 H 5.105747 5.054928 3.325220 4.083946 2.812321 22 C 6.650404 6.560043 5.215599 6.121682 4.686332 23 H 7.449329 7.170691 6.024487 6.955079 5.620364 24 H 7.263662 7.319428 5.743060 6.541126 5.085143 25 C 6.169060 6.336492 5.203664 6.197936 4.568614 26 H 5.628921 6.075167 4.757946 5.681642 3.952015 27 H 7.133098 7.370725 6.279807 7.265880 5.598619 28 C 5.587320 5.553155 4.946073 6.033957 4.560170 29 H 5.408197 5.610637 5.192834 6.268040 4.758043 30 H 6.489952 6.258586 5.839476 6.935009 5.559276 16 17 18 19 20 16 C 0.000000 17 H 1.106908 0.000000 18 H 1.105806 1.763099 0.000000 19 C 3.167041 4.052081 2.700191 0.000000 20 H 3.487541 4.168951 2.794016 1.103625 0.000000 21 H 2.772916 3.765355 2.191854 1.107636 1.771018 22 C 4.588284 5.532640 4.185803 1.542684 2.185907 23 H 5.214709 6.053222 4.857472 2.175157 2.500041 24 H 5.194324 6.143190 4.603476 2.174990 2.504332 25 C 4.953177 5.988757 4.814332 2.575177 3.525024 26 H 4.800074 5.893504 4.640536 2.862255 3.853971 27 H 6.056638 7.087327 5.888470 3.520805 4.346081 28 C 4.694892 5.639227 4.891466 3.055436 4.065681 29 H 5.239230 6.192176 5.555068 4.011758 5.070423 30 H 5.398536 6.246065 5.599825 3.568693 4.421538 21 22 23 24 25 21 H 0.000000 22 C 2.179930 0.000000 23 H 3.089550 1.106868 0.000000 24 H 2.497751 1.105889 1.770086 0.000000 25 C 2.851994 1.540653 2.174177 2.171978 0.000000 26 H 2.693914 2.174290 3.084487 2.478409 1.107191 27 H 3.851865 2.176622 2.481275 2.500096 1.104734 28 C 3.444951 2.570743 2.862474 3.516278 1.546259 29 H 4.199390 3.520208 3.891784 4.341542 2.193564 30 H 4.207504 2.932043 2.789614 3.913062 2.192574 26 27 28 29 30 26 H 0.000000 27 H 1.771955 0.000000 28 C 2.173543 2.180989 0.000000 29 H 2.447224 2.575963 1.106092 0.000000 30 H 3.087228 2.461738 1.109269 1.773301 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7179832 0.7181637 0.6085439 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2008144367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000055 -0.000026 -0.000127 Rot= 1.000000 0.000015 0.000036 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) = 0.912267933364E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.74D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.38D-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 -0.000017982 0.000121581 0.000023231 2 6 0.000005727 -0.000044127 0.000137830 3 6 0.000152105 0.000036014 -0.000111745 4 6 0.000149858 0.000114079 0.000358516 5 1 0.000006994 0.000044892 -0.000012116 6 1 0.000012404 -0.000026155 0.000026741 7 6 0.000416935 -0.000014596 -0.000847398 8 1 0.000041199 -0.000085529 -0.000086169 9 1 0.000066700 0.000035531 -0.000138969 10 6 0.000199591 -0.000008105 -0.000317785 11 1 0.000018655 0.000009934 -0.000046643 12 1 0.000015392 -0.000040590 0.000003303 13 6 -0.000195576 0.000444726 0.000169174 14 1 -0.000037486 0.000046010 0.000042012 15 1 -0.000018224 0.000075725 -0.000019301 16 6 -0.000240134 0.000187676 0.000510915 17 1 -0.000028060 -0.000007870 0.000076881 18 1 -0.000036477 0.000051801 0.000056236 19 6 -0.000302415 -0.000320674 -0.000345764 20 1 -0.000026805 -0.000018295 -0.000064544 21 1 -0.000046872 -0.000057711 -0.000015636 22 6 -0.000323676 -0.000297488 -0.000505593 23 1 0.000004316 0.000022231 -0.000062753 24 1 -0.000053777 -0.000051462 -0.000085904 25 6 -0.000081602 -0.000368187 0.000265905 26 1 -0.000026525 -0.000081859 0.000032356 27 1 -0.000001871 -0.000023562 0.000021693 28 6 0.000267151 0.000195110 0.000747280 29 1 0.000040100 -0.000017234 0.000118871 30 1 0.000040355 0.000078134 0.000069375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847398 RMS 0.000202059 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 11 Maximum DWI gradient std dev = 0.015398382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 12.84116 # 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 -0.720785 -0.960927 -0.766710 2 6 0 0.847392 -0.800850 -0.879298 3 6 0 0.585212 0.702967 -0.691106 4 6 0 -0.752257 0.574244 -0.684342 5 1 0 -1.173031 -1.400372 -1.668049 6 1 0 1.195157 -1.051711 -1.898241 7 6 0 1.628686 1.690385 -0.369309 8 1 0 1.917279 2.279750 -1.262082 9 1 0 1.245341 2.424000 0.369355 10 6 0 2.857649 0.947044 0.201844 11 1 0 3.447484 1.635310 0.832974 12 1 0 3.519918 0.640019 -0.629698 13 6 0 2.455697 -0.294267 1.018595 14 1 0 3.345566 -0.710030 1.525242 15 1 0 1.754461 0.010678 1.819985 16 6 0 1.796257 -1.390011 0.157681 17 1 0 2.581771 -1.977014 -0.355679 18 1 0 1.267064 -2.107475 0.811924 19 6 0 -1.348670 -1.524005 0.505685 20 1 0 -1.457111 -2.620295 0.439354 21 1 0 -0.693066 -1.326110 1.376233 22 6 0 -2.723898 -0.863048 0.732756 23 1 0 -3.405337 -1.144809 -0.092717 24 1 0 -3.175377 -1.266571 1.658109 25 6 0 -2.650798 0.672616 0.832065 26 1 0 -2.075920 0.953961 1.735526 27 1 0 -3.666974 1.084632 0.966596 28 6 0 -1.987986 1.322032 -0.404863 29 1 0 -1.793810 2.395336 -0.220840 30 1 0 -2.672645 1.273630 -1.276310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580341 0.000000 3 C 2.116574 1.538057 0.000000 4 C 1.537701 2.118435 1.343666 0.000000 5 H 1.100023 2.250259 2.910304 2.245849 0.000000 6 H 2.226980 1.105495 2.215424 2.812420 2.404760 7 C 3.564743 2.660218 1.472204 2.648378 4.369110 8 H 4.207940 3.283485 2.141649 3.220086 4.822667 9 H 4.076031 3.480970 2.126571 2.919293 4.962395 10 C 4.169369 2.874915 2.453753 3.735736 5.025261 11 H 5.164678 3.953129 3.374120 4.589764 6.067919 12 H 4.534904 3.046440 2.936023 4.273030 5.221603 13 C 3.704293 2.538754 2.723283 3.734337 4.648569 14 H 4.674527 3.468564 3.811602 4.829469 5.575967 15 H 3.709697 2.960993 2.855168 3.587882 4.767353 16 C 2.715531 1.524067 2.562738 3.325992 3.485695 17 H 3.479691 2.160002 3.358728 4.211018 4.019126 18 H 2.785355 2.177987 3.259234 3.675335 3.550258 19 C 1.526528 2.695147 3.183019 2.484858 2.184320 20 H 2.179511 3.218688 4.061168 3.458987 2.451543 21 H 2.174013 2.781425 3.166234 2.803715 3.082781 22 C 2.504086 3.918762 3.928103 2.821585 2.908225 23 H 2.773969 4.338516 4.438110 3.216208 2.744116 24 H 3.463840 4.778912 4.851795 3.840206 3.884665 25 C 2.991571 4.163796 3.576693 2.431795 3.568143 26 H 3.429923 4.296791 3.610147 2.784247 4.235849 27 H 3.983553 5.228945 4.579817 3.388461 4.397312 28 C 2.636026 3.573664 2.662052 1.471163 3.109867 29 H 3.565650 4.198228 2.957196 2.148498 4.109401 30 H 3.010432 4.105088 3.358832 2.127783 3.090726 6 7 8 9 10 6 H 0.000000 7 C 3.169333 0.000000 8 H 3.467677 1.108008 0.000000 9 H 4.150311 1.109400 1.770281 0.000000 10 C 3.342044 1.545679 2.191684 2.192943 0.000000 11 H 4.444389 2.180951 2.673218 2.384620 1.104509 12 H 3.142557 2.178952 2.378462 3.058496 1.106492 13 C 3.266591 2.559115 3.480940 3.045563 1.539318 14 H 4.057246 3.506992 4.329892 3.945779 2.176083 15 H 3.907263 2.762289 3.830710 2.861408 2.170757 16 C 2.168544 3.129639 3.936688 3.859404 2.567164 17 H 2.271207 3.789244 4.402630 4.656248 2.989491 18 H 2.909434 3.993723 4.896123 4.553088 3.497463 19 C 3.531711 4.467948 5.316010 4.725909 4.887895 20 H 3.867730 5.362652 6.188039 5.723029 5.603523 21 H 3.789837 4.187683 5.174634 4.339880 4.376528 22 C 4.724060 5.165225 5.949545 5.166392 5.891687 23 H 4.942988 5.784134 6.436245 5.880367 6.609660 24 H 5.638738 5.994416 6.858502 5.901182 6.589249 25 C 5.021877 4.559949 5.275951 4.296667 5.551170 26 H 5.284594 4.323974 5.166141 3.880492 5.166463 27 H 6.034201 5.495052 6.130187 5.126543 6.570729 28 C 4.242315 3.635555 4.111343 3.502591 4.897845 29 H 4.861043 3.497496 3.856128 3.096060 4.890019 30 H 4.555646 4.415629 4.698923 4.402519 5.733738 11 12 13 14 15 11 H 0.000000 12 H 1.770666 0.000000 13 C 2.177467 2.173091 0.000000 14 H 2.447496 2.548881 1.105177 0.000000 15 H 2.545574 3.084454 1.107677 1.771415 0.000000 16 C 3.512142 2.777047 1.541652 2.175536 2.174151 17 H 3.900158 2.793575 2.176272 2.393010 3.060862 18 H 4.331641 3.834364 2.177908 2.604198 2.395896 19 C 5.752519 5.447498 4.030948 4.872156 3.702980 20 H 6.505394 6.045108 4.588681 5.281474 4.375198 21 H 5.119501 5.063462 3.332764 4.088069 2.823881 22 C 6.658663 6.565114 5.218565 6.122895 4.690540 23 H 7.452994 7.171688 6.025791 6.955683 5.622908 24 H 7.277640 7.327763 5.750074 6.545998 5.095181 25 C 6.173802 6.341573 5.200572 6.192624 4.562944 26 H 5.637981 6.083276 4.754747 5.674998 3.945724 27 H 7.136990 7.375449 6.276238 7.260070 5.592281 28 C 5.583432 5.554520 4.938114 6.025060 4.547032 29 H 5.399938 5.611061 5.179621 6.253422 4.737277 30 H 6.483508 6.258387 5.833077 6.928381 5.548095 16 17 18 19 20 16 C 0.000000 17 H 1.106862 0.000000 18 H 1.105818 1.763171 0.000000 19 C 3.166958 4.049139 2.697459 0.000000 20 H 3.489604 4.166347 2.796948 1.103636 0.000000 21 H 2.772306 3.761349 2.184281 1.107625 1.770994 22 C 4.586960 5.529533 4.181226 1.542621 2.186036 23 H 5.213387 6.050386 4.855557 2.175260 2.501149 24 H 5.194580 6.140425 4.599830 2.175135 2.504071 25 C 4.948285 5.984234 4.804057 2.574336 3.524539 26 H 4.793491 5.887090 4.626119 2.860370 3.852050 27 H 6.051867 7.083000 5.878623 3.520221 4.346028 28 C 4.689576 5.636381 4.882360 3.055772 4.066506 29 H 5.230747 6.187191 5.541738 4.010888 5.070086 30 H 5.396517 6.246850 5.595883 3.571439 4.425345 21 22 23 24 25 21 H 0.000000 22 C 2.180085 0.000000 23 H 3.089838 1.106867 0.000000 24 H 2.498973 1.105867 1.770056 0.000000 25 C 2.850218 1.540607 2.174300 2.172091 0.000000 26 H 2.690744 2.174153 3.084583 2.479024 1.107196 27 H 3.850144 2.176586 2.482137 2.499602 1.104748 28 C 3.444093 2.571054 2.862101 3.516620 1.546303 29 H 4.196599 3.520153 3.891794 4.341514 2.193354 30 H 4.208726 2.933320 2.790444 3.913588 2.192473 26 27 28 29 30 26 H 0.000000 27 H 1.771943 0.000000 28 C 2.173586 2.180885 0.000000 29 H 2.446328 2.576178 1.106142 0.000000 30 H 3.086977 2.460698 1.109289 1.773299 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7192243 0.7177223 0.6081031 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1759266291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000053 -0.000022 -0.000124 Rot= 1.000000 0.000013 0.000034 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) = 0.901066612687E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=8.05D-03 Max=7.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.68D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.02D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.40D-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 -0.000017126 0.000105482 0.000018185 2 6 0.000006608 -0.000043958 0.000133068 3 6 0.000135925 0.000028914 -0.000099077 4 6 0.000135599 0.000098333 0.000323501 5 1 0.000007403 0.000040984 -0.000010890 6 1 0.000011777 -0.000024222 0.000025824 7 6 0.000367313 -0.000017698 -0.000763279 8 1 0.000034827 -0.000077920 -0.000075350 9 1 0.000059855 0.000029150 -0.000126089 10 6 0.000180107 -0.000002129 -0.000297332 11 1 0.000017154 0.000009297 -0.000044050 12 1 0.000012589 -0.000035921 0.000002350 13 6 -0.000162579 0.000412427 0.000148076 14 1 -0.000031839 0.000042922 0.000036131 15 1 -0.000013400 0.000069192 -0.000017521 16 6 -0.000221602 0.000175957 0.000478408 17 1 -0.000027595 -0.000007304 0.000072547 18 1 -0.000033573 0.000050251 0.000052303 19 6 -0.000286615 -0.000299154 -0.000329063 20 1 -0.000026333 -0.000015916 -0.000061024 21 1 -0.000044206 -0.000055095 -0.000016360 22 6 -0.000298225 -0.000260372 -0.000467479 23 1 0.000004601 0.000022974 -0.000055997 24 1 -0.000048848 -0.000045014 -0.000080597 25 6 -0.000061820 -0.000333128 0.000246219 26 1 -0.000022763 -0.000075846 0.000027690 27 1 0.000000114 -0.000020622 0.000021489 28 6 0.000247770 0.000175436 0.000684290 29 1 0.000037113 -0.000018345 0.000108066 30 1 0.000037769 0.000071323 0.000065959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763279 RMS 0.000184671 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 11 Maximum DWI gradient std dev = 0.016552415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.01954 # 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 -0.720959 -0.959541 -0.766565 2 6 0 0.847449 -0.801420 -0.877541 3 6 0 0.586936 0.703120 -0.692426 4 6 0 -0.750557 0.575454 -0.680136 5 1 0 -1.172236 -1.394440 -1.670832 6 1 0 1.197217 -1.055631 -1.894808 7 6 0 1.633507 1.690029 -0.379195 8 1 0 1.923865 2.270254 -1.277393 9 1 0 1.253135 2.431548 0.352955 10 6 0 2.860050 0.947093 0.197889 11 1 0 3.450402 1.637371 0.826297 12 1 0 3.522979 0.634073 -0.630862 13 6 0 2.453684 -0.288897 1.020539 14 1 0 3.341505 -0.704008 1.531236 15 1 0 1.751491 0.021970 1.818830 16 6 0 1.793330 -1.387665 0.164043 17 1 0 2.578308 -1.979115 -0.344913 18 1 0 1.261280 -2.100375 0.821186 19 6 0 -1.352524 -1.527973 0.501319 20 1 0 -1.461724 -2.623867 0.429689 21 1 0 -0.699386 -1.334658 1.374732 22 6 0 -2.727733 -0.866493 0.726580 23 1 0 -3.406170 -1.141994 -0.103466 24 1 0 -3.183896 -1.274744 1.647524 25 6 0 -2.651600 0.668334 0.835378 26 1 0 -2.078285 0.942828 1.741940 27 1 0 -3.667214 1.081707 0.970089 28 6 0 -1.984643 1.324289 -0.395910 29 1 0 -1.787386 2.395630 -0.203612 30 1 0 -2.668395 1.284617 -1.268531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580260 0.000000 3 C 2.116726 1.538107 0.000000 4 C 1.537712 2.118578 1.343628 0.000000 5 H 1.100221 2.249469 2.907185 2.244944 0.000000 6 H 2.227456 1.105347 2.216161 2.815970 2.404010 7 C 3.565639 2.659615 1.472214 2.648887 4.365142 8 H 4.205664 3.279288 2.141372 3.222048 4.813587 9 H 4.080424 3.482928 2.126995 2.920127 4.961484 10 C 4.170018 2.874789 2.453413 3.734371 5.023368 11 H 5.165405 3.952990 3.373245 4.587490 6.065996 12 H 4.535310 3.046302 2.937501 4.274222 5.219335 13 C 3.704303 2.538775 2.720863 3.729150 4.648978 14 H 4.674270 3.468719 3.809506 4.824123 5.577078 15 H 3.709534 2.960689 2.850712 3.579304 4.767823 16 C 2.714953 1.524228 2.561310 3.322323 3.487319 17 H 3.478862 2.160215 3.358677 4.209458 4.020757 18 H 2.784192 2.178122 3.256585 3.668994 3.553941 19 C 1.526276 2.696111 3.188151 2.486485 2.183706 20 H 2.179390 3.219075 4.065095 3.460221 2.451017 21 H 2.174013 2.783842 3.174950 2.805998 3.082632 22 C 2.503055 3.919103 3.932467 2.822638 2.906180 23 H 2.771886 4.336872 4.438042 3.214725 2.740589 24 H 3.463126 4.780349 4.858651 3.842184 3.882344 25 C 2.990581 4.163846 3.580993 2.432976 3.567161 26 H 3.428403 4.296976 3.617596 2.786445 4.234473 27 H 3.982849 5.228966 4.583129 3.389162 4.396667 28 C 2.636316 3.573702 2.662102 1.471226 3.110774 29 H 3.565299 4.197340 2.956507 2.148285 4.110447 30 H 3.013424 4.106772 3.356667 2.127727 3.094783 6 7 8 9 10 6 H 0.000000 7 C 3.166398 0.000000 8 H 3.459874 1.108029 0.000000 9 H 4.149215 1.109314 1.770290 0.000000 10 C 3.339955 1.545765 2.191724 2.193132 0.000000 11 H 4.442242 2.181076 2.675138 2.383852 1.104488 12 H 3.140356 2.179102 2.377448 3.057941 1.106474 13 C 3.265859 2.558924 3.480008 3.047591 1.539336 14 H 4.057017 3.506910 4.329473 3.947322 2.176177 15 H 3.906348 2.761821 3.830286 2.864126 2.170761 16 C 2.168977 3.129353 3.933846 3.861850 2.567125 17 H 2.272094 3.788989 4.399426 4.658009 2.989432 18 H 2.910708 3.993323 4.893409 4.556055 3.497375 19 C 3.530681 4.477412 5.322130 4.742286 4.895284 20 H 3.864274 5.370702 6.191023 5.738778 5.610991 21 H 3.790098 4.203258 5.187543 4.363562 4.388728 22 C 4.723630 5.174839 5.957554 5.183048 5.898469 23 H 4.940398 5.787463 6.436677 5.889622 6.612157 24 H 5.638287 6.008730 6.871053 5.924505 6.600552 25 C 5.023879 4.569594 5.288178 4.311451 5.555392 26 H 5.286652 4.339922 5.186100 3.904348 5.174096 27 H 6.036434 5.503477 6.141985 5.139335 6.574161 28 C 4.246756 3.636626 4.116830 3.502860 4.895500 29 H 4.866127 3.497314 3.865502 3.091249 4.884478 30 H 4.562010 4.411534 4.696851 4.395801 5.729574 11 12 13 14 15 11 H 0.000000 12 H 1.770645 0.000000 13 C 2.177541 2.173106 0.000000 14 H 2.447622 2.549129 1.105149 0.000000 15 H 2.545769 3.084450 1.107693 1.771412 0.000000 16 C 3.512166 2.776867 1.541734 2.175650 2.174200 17 H 3.900160 2.793371 2.176424 2.393387 3.061005 18 H 4.331632 3.834180 2.177848 2.604103 2.395820 19 C 5.761346 5.452230 4.036350 4.875813 3.711209 20 H 6.514939 6.048654 4.596913 5.288693 4.388043 21 H 5.133662 5.072147 3.340797 4.092801 2.836276 22 C 6.666981 6.570065 5.221793 6.124502 4.695298 23 H 7.456669 7.172564 6.027359 6.956666 5.625967 24 H 7.291690 7.335994 5.757371 6.551346 5.105768 25 C 6.178474 6.346374 5.197548 6.187475 4.557650 26 H 5.646873 6.090951 4.751454 5.668385 3.939680 27 H 7.140721 7.379858 6.272679 7.254365 5.586212 28 C 5.579563 5.555673 4.930258 6.016289 4.534292 29 H 5.391668 5.611203 5.166421 6.238828 4.716798 30 H 6.477068 6.258030 5.826790 6.921866 5.537280 16 17 18 19 20 16 C 0.000000 17 H 1.106815 0.000000 18 H 1.105835 1.763251 0.000000 19 C 3.166991 4.046118 2.694797 0.000000 20 H 3.492011 4.163841 2.800369 1.103648 0.000000 21 H 2.771680 3.757097 2.176453 1.107614 1.770967 22 C 4.585638 5.526309 4.176558 1.542563 2.186158 23 H 5.212170 6.047565 4.853717 2.175364 2.502213 24 H 5.194829 6.137503 4.596095 2.175279 2.503823 25 C 4.943199 5.979465 4.793389 2.573511 3.524056 26 H 4.786477 5.880184 4.611027 2.858449 3.850125 27 H 6.046904 7.078446 5.868379 3.519654 4.345975 28 C 4.684156 5.633435 4.872952 3.056140 4.067308 29 H 5.222070 6.182041 5.527987 4.010074 5.069761 30 H 5.394473 6.247632 5.591729 3.574150 4.429024 21 22 23 24 25 21 H 0.000000 22 C 2.180246 0.000000 23 H 3.090124 1.106867 0.000000 24 H 2.500159 1.105845 1.770027 0.000000 25 C 2.848511 1.540561 2.174417 2.172205 0.000000 26 H 2.687591 2.174024 3.084686 2.479701 1.107201 27 H 3.848449 2.176558 2.483045 2.499075 1.104761 28 C 3.443407 2.571321 2.861611 3.516931 1.546343 29 H 4.194038 3.520079 3.891693 4.341497 2.193152 30 H 4.210040 2.934495 2.791081 3.914007 2.192377 26 27 28 29 30 26 H 0.000000 27 H 1.771930 0.000000 28 C 2.173634 2.180790 0.000000 29 H 2.445492 2.576377 1.106192 0.000000 30 H 3.086744 2.459722 1.109306 1.773296 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7204872 0.7172723 0.6076689 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1510887113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000052 -0.000019 -0.000121 Rot= 1.000000 0.000012 0.000033 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) = 0.890868756608E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=8.05D-03 Max=7.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.13D-06 Max=7.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.29D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.41D-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 -0.000016135 0.000090819 0.000013271 2 6 0.000007394 -0.000042622 0.000127857 3 6 0.000120320 0.000023275 -0.000086304 4 6 0.000121371 0.000084209 0.000289202 5 1 0.000007736 0.000037197 -0.000009628 6 1 0.000011147 -0.000022152 0.000024866 7 6 0.000320450 -0.000019543 -0.000680595 8 1 0.000028892 -0.000070204 -0.000065022 9 1 0.000053306 0.000023295 -0.000113199 10 6 0.000162053 0.000001581 -0.000277576 11 1 0.000015903 0.000008371 -0.000041593 12 1 0.000009850 -0.000031692 0.000001324 13 6 -0.000131681 0.000379182 0.000128074 14 1 -0.000026520 0.000039638 0.000030600 15 1 -0.000008895 0.000062776 -0.000015836 16 6 -0.000204285 0.000163721 0.000445855 17 1 -0.000027307 -0.000006687 0.000068304 18 1 -0.000030752 0.000048735 0.000048183 19 6 -0.000268770 -0.000276726 -0.000311137 20 1 -0.000025462 -0.000013454 -0.000057299 21 1 -0.000041391 -0.000052167 -0.000017032 22 6 -0.000272240 -0.000225655 -0.000428360 23 1 0.000004909 0.000023257 -0.000049210 24 1 -0.000043833 -0.000038830 -0.000075044 25 6 -0.000044475 -0.000299583 0.000225931 26 1 -0.000019371 -0.000069756 0.000023120 27 1 0.000001808 -0.000018017 0.000021037 28 6 0.000227022 0.000155875 0.000620728 29 1 0.000033864 -0.000019228 0.000097239 30 1 0.000035092 0.000064386 0.000062242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680595 RMS 0.000167520 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.017898827 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.19792 # 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 -0.721134 -0.958216 -0.766483 2 6 0 0.847522 -0.802018 -0.875683 3 6 0 0.588612 0.703225 -0.693691 4 6 0 -0.748881 0.576590 -0.675995 5 1 0 -1.171313 -1.388551 -1.673717 6 1 0 1.199392 -1.059594 -1.891216 7 6 0 1.638153 1.689629 -0.388894 8 1 0 1.930053 2.260948 -1.292312 9 1 0 1.260731 2.438731 0.336909 10 6 0 2.862441 0.947192 0.193802 11 1 0 3.453441 1.639486 0.819342 12 1 0 3.525824 0.628231 -0.632292 13 6 0 2.451916 -0.283458 1.022403 14 1 0 3.337850 -0.697892 1.536854 15 1 0 1.749050 0.033316 1.817798 16 6 0 1.790344 -1.385255 0.170590 17 1 0 2.574612 -1.981422 -0.333831 18 1 0 1.255304 -2.092910 0.830798 19 6 0 -1.356511 -1.532021 0.496770 20 1 0 -1.466661 -2.627463 0.419681 21 1 0 -0.705814 -1.343555 1.373048 22 6 0 -2.731582 -0.869806 0.720343 23 1 0 -3.407074 -1.138872 -0.114203 24 1 0 -3.192423 -1.282744 1.636831 25 6 0 -2.652240 0.664102 0.838731 26 1 0 -2.080309 0.931609 1.748257 27 1 0 -3.667211 1.078951 0.973839 28 6 0 -1.981271 1.326496 -0.386965 29 1 0 -1.780883 2.395801 -0.186465 30 1 0 -2.664183 1.295552 -1.260615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580191 0.000000 3 C 2.116865 1.538152 0.000000 4 C 1.537721 2.118711 1.343591 0.000000 5 H 1.100419 2.248683 2.904017 2.244031 0.000000 6 H 2.227941 1.105199 2.216901 2.819508 2.403281 7 C 3.566496 2.659016 1.472220 2.649380 4.361085 8 H 4.203368 3.275243 2.141100 3.223910 4.804454 9 H 4.084668 3.484763 2.127407 2.920973 4.960397 10 C 4.170700 2.874619 2.453052 3.733034 5.021404 11 H 5.166234 3.952830 3.372402 4.585334 6.064050 12 H 4.535578 3.046006 2.938810 4.275240 5.216806 13 C 3.704546 2.538841 2.718533 3.724156 4.649525 14 H 4.674236 3.468849 3.807462 4.818960 5.578291 15 H 3.709913 2.960637 2.846571 3.571248 4.768742 16 C 2.714405 1.524391 2.559861 3.318615 3.488968 17 H 3.477943 2.160425 3.358724 4.207863 4.022282 18 H 2.783010 2.178248 3.253754 3.662433 3.557694 19 C 1.526029 2.697089 3.193278 2.488138 2.183093 20 H 2.179262 3.219574 4.069057 3.461455 2.450398 21 H 2.174009 2.786199 3.183749 2.808450 3.082449 22 C 2.502073 3.919423 3.936700 2.823636 2.904318 23 H 2.769906 4.335309 4.437864 3.213162 2.737344 24 H 3.462443 4.781734 4.865350 3.844111 3.880182 25 C 2.989614 4.163779 3.585103 2.434097 3.566360 26 H 3.426764 4.296826 3.624694 2.788501 4.233122 27 H 3.982228 5.228918 4.586268 3.389833 4.396319 28 C 2.636643 3.573722 2.662113 1.471286 3.111791 29 H 3.564957 4.196377 2.955774 2.148068 4.111546 30 H 3.016467 4.108533 3.354539 2.127690 3.098987 6 7 8 9 10 6 H 0.000000 7 C 3.163496 0.000000 8 H 3.452325 1.108049 0.000000 9 H 4.148081 1.109230 1.770299 0.000000 10 C 3.337697 1.545843 2.191766 2.193317 0.000000 11 H 4.439920 2.181196 2.676940 2.383172 1.104469 12 H 3.137822 2.179245 2.376526 3.057434 1.106456 13 C 3.265024 2.558719 3.479116 3.049448 1.539354 14 H 4.056537 3.506813 4.329065 3.948759 2.176259 15 H 3.905555 2.761370 3.829868 2.866619 2.170754 16 C 2.169407 3.129073 3.931208 3.864067 2.567146 17 H 2.272982 3.789011 4.396799 4.659821 2.989653 18 H 2.912083 3.992722 4.890701 4.558479 3.497267 19 C 3.529632 4.486808 5.328126 4.758401 4.902840 20 H 3.860868 5.378750 6.193960 5.754289 5.618746 21 H 3.790233 4.218866 5.200421 4.387091 4.401203 22 C 4.723221 5.184178 5.965168 5.199231 5.905236 23 H 4.937974 5.790526 6.436741 5.898402 6.614631 24 H 5.637815 6.022710 6.883124 5.947248 6.611832 25 C 5.025814 4.578891 5.299874 4.325792 5.559476 26 H 5.288392 4.355338 5.205305 3.927578 5.181442 27 H 6.038687 5.511520 6.153204 5.151630 6.577399 28 C 4.251213 3.637595 4.122051 3.503090 4.893129 29 H 4.871136 3.497065 3.874548 3.086613 4.878886 30 H 4.568542 4.407413 4.694677 4.389065 5.725404 11 12 13 14 15 11 H 0.000000 12 H 1.770626 0.000000 13 C 2.177613 2.173125 0.000000 14 H 2.447759 2.549339 1.105123 0.000000 15 H 2.545908 3.084443 1.107709 1.771407 0.000000 16 C 3.512239 2.776802 1.541823 2.175757 2.174245 17 H 3.900400 2.793594 2.176582 2.393626 3.061083 18 H 4.331595 3.834123 2.177776 2.604149 2.395578 19 C 5.770454 5.456982 4.042191 4.880018 3.720202 20 H 6.524874 6.052362 4.605744 5.296664 4.401735 21 H 5.148255 5.080953 3.349331 4.098163 2.849550 22 C 6.675391 6.574865 5.225293 6.126520 4.700648 23 H 7.460391 7.173293 6.029209 6.958050 5.629588 24 H 7.305835 7.344085 5.764950 6.557173 5.116925 25 C 6.183129 6.350879 5.194613 6.182522 4.552781 26 H 5.655648 6.098178 4.748085 5.661838 3.933923 27 H 7.144351 7.383939 6.269149 7.248796 5.580457 28 C 5.575772 5.556604 4.922542 6.007685 4.522012 29 H 5.383475 5.611078 5.153288 6.224323 4.696683 30 H 6.470690 6.257498 5.820645 6.915494 5.526888 16 17 18 19 20 16 C 0.000000 17 H 1.106767 0.000000 18 H 1.105856 1.763339 0.000000 19 C 3.167117 4.042968 2.692164 0.000000 20 H 3.494740 4.161374 2.804257 1.103662 0.000000 21 H 2.771002 3.752534 2.168307 1.107605 1.770936 22 C 4.584292 5.522922 4.171743 1.542509 2.186271 23 H 5.211043 6.044725 4.851905 2.175468 2.503226 24 H 5.195030 6.134359 4.592204 2.175420 2.503593 25 C 4.937897 5.974419 4.782267 2.572704 3.523578 26 H 4.779000 5.872744 4.595189 2.856497 3.848204 27 H 6.041724 7.073630 5.857672 3.519105 4.345920 28 C 4.678626 5.630384 4.863199 3.056539 4.068083 29 H 5.213208 6.176742 5.513781 4.009325 5.069451 30 H 5.392391 6.248397 5.587312 3.576811 4.432550 21 22 23 24 25 21 H 0.000000 22 C 2.180412 0.000000 23 H 3.090407 1.106867 0.000000 24 H 2.501300 1.105822 1.769998 0.000000 25 C 2.846885 1.540514 2.174528 2.172319 0.000000 26 H 2.684471 2.173904 3.084794 2.480438 1.107205 27 H 3.846787 2.176537 2.483997 2.498517 1.104772 28 C 3.442907 2.571545 2.861005 3.517212 1.546382 29 H 4.191735 3.519989 3.891482 4.341492 2.192960 30 H 4.211446 2.935560 2.791517 3.914313 2.192288 26 27 28 29 30 26 H 0.000000 27 H 1.771918 0.000000 28 C 2.173688 2.180702 0.000000 29 H 2.444722 2.576555 1.106241 0.000000 30 H 3.086532 2.458815 1.109320 1.773292 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7217769 0.7168132 0.6072406 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1263505780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000050 -0.000017 -0.000119 Rot= 1.000000 0.000010 0.000031 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) = 0.881659936800E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=8.05D-03 Max=7.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.00D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.83D-08 Max=2.30D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.42D-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 -0.000015044 0.000077480 0.000008682 2 6 0.000008073 -0.000040289 0.000122211 3 6 0.000105342 0.000018929 -0.000073459 4 6 0.000107224 0.000071583 0.000255779 5 1 0.000007991 0.000033527 -0.000008313 6 1 0.000010493 -0.000019965 0.000023865 7 6 0.000276311 -0.000020254 -0.000599583 8 1 0.000023391 -0.000062421 -0.000055224 9 1 0.000047031 0.000017987 -0.000100350 10 6 0.000145363 0.000003286 -0.000258311 11 1 0.000014846 0.000007177 -0.000039232 12 1 0.000007201 -0.000027859 0.000000271 13 6 -0.000102767 0.000345072 0.000109043 14 1 -0.000021514 0.000036173 0.000025398 15 1 -0.000004698 0.000056459 -0.000014264 16 6 -0.000187830 0.000150978 0.000413065 17 1 -0.000027176 -0.000005965 0.000064128 18 1 -0.000027938 0.000047251 0.000043831 19 6 -0.000249133 -0.000253475 -0.000291863 20 1 -0.000024222 -0.000010913 -0.000053353 21 1 -0.000038462 -0.000048932 -0.000017628 22 6 -0.000245993 -0.000193301 -0.000388511 23 1 0.000005236 0.000023103 -0.000042445 24 1 -0.000038788 -0.000032923 -0.000069288 25 6 -0.000029624 -0.000267473 0.000205047 26 1 -0.000016360 -0.000063605 0.000018660 27 1 0.000003210 -0.000015728 0.000020327 28 6 0.000205102 0.000136582 0.000556845 29 1 0.000030396 -0.000019865 0.000086442 30 1 0.000032340 0.000057379 0.000058229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599583 RMS 0.000150622 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 = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.019502634 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 13.37629 # 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 -0.721309 -0.956945 -0.766472 2 6 0 0.847611 -0.802635 -0.873710 3 6 0 0.590235 0.703290 -0.694883 4 6 0 -0.747236 0.577656 -0.671927 5 1 0 -1.170251 -1.382703 -1.676715 6 1 0 1.201702 -1.063582 -1.887448 7 6 0 1.642620 1.689196 -0.398376 8 1 0 1.935815 2.251889 -1.306796 9 1 0 1.268133 2.445528 0.321299 10 6 0 2.864836 0.947323 0.189550 11 1 0 3.456663 1.641623 0.812044 12 1 0 3.528414 0.622454 -0.634057 13 6 0 2.450419 -0.277955 1.024183 14 1 0 3.334645 -0.691704 1.542061 15 1 0 1.747199 0.044726 1.816908 16 6 0 1.787280 -1.382777 0.177349 17 1 0 2.570634 -1.983980 -0.322388 18 1 0 1.249088 -2.085029 0.840801 19 6 0 -1.360627 -1.536146 0.492027 20 1 0 -1.471916 -2.631079 0.409313 21 1 0 -0.712341 -1.352807 1.371167 22 6 0 -2.735438 -0.872989 0.714054 23 1 0 -3.408054 -1.135456 -0.124905 24 1 0 -3.200936 -1.290567 1.626049 25 6 0 -2.652720 0.659915 0.842117 26 1 0 -2.081986 0.920312 1.754459 27 1 0 -3.666970 1.076348 0.977849 28 6 0 -1.977889 1.328644 -0.378052 29 1 0 -1.774340 2.395848 -0.169444 30 1 0 -2.660028 1.306393 -1.252585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580134 0.000000 3 C 2.116993 1.538191 0.000000 4 C 1.537729 2.118834 1.343556 0.000000 5 H 1.100618 2.247902 2.900806 2.243111 0.000000 6 H 2.228437 1.105052 2.217643 2.823032 2.402584 7 C 3.567313 2.658421 1.472223 2.649861 4.356944 8 H 4.201057 3.271371 2.140836 3.225660 4.795284 9 H 4.088759 3.486466 2.127807 2.921842 4.959146 10 C 4.171410 2.874382 2.452668 3.731737 5.019352 11 H 5.167178 3.952634 3.371603 4.583336 6.062079 12 H 4.535657 3.045491 2.939920 4.276053 5.213947 13 C 3.705042 2.538952 2.716306 3.719390 4.650223 14 H 4.674446 3.468947 3.805485 4.814018 5.579614 15 H 3.710894 2.960862 2.842774 3.563779 4.770165 16 C 2.713882 1.524555 2.558395 3.314867 3.490637 17 H 3.476909 2.160634 3.358892 4.206235 4.023674 18 H 2.781792 2.178363 3.250714 3.655619 3.561510 19 C 1.525786 2.698072 3.198390 2.489818 2.182482 20 H 2.179129 3.220180 4.073050 3.462689 2.449685 21 H 2.174003 2.788478 3.192617 2.811074 3.082232 22 C 2.501144 3.919718 3.940795 2.824582 2.902653 23 H 2.768044 4.333839 4.437587 3.211531 2.734411 24 H 3.461793 4.783054 4.871876 3.845984 3.878198 25 C 2.988670 4.163584 3.589013 2.435152 3.565742 26 H 3.425001 4.296319 3.631411 2.790398 4.231796 27 H 3.981690 5.228794 4.589227 3.390472 4.396276 28 C 2.637002 3.573720 2.662088 1.471344 3.112909 29 H 3.564624 4.195344 2.955005 2.147849 4.112693 30 H 3.019542 4.110362 3.352458 2.127673 3.103314 6 7 8 9 10 6 H 0.000000 7 C 3.160622 0.000000 8 H 3.445058 1.108068 0.000000 9 H 4.146906 1.109148 1.770308 0.000000 10 C 3.335218 1.545912 2.191809 2.193498 0.000000 11 H 4.437368 2.181314 2.678598 2.382595 1.104450 12 H 3.134852 2.179382 2.375713 3.056988 1.106438 13 C 3.264062 2.558495 3.478275 3.051099 1.539370 14 H 4.055770 3.506698 4.328678 3.950057 2.176331 15 H 3.904890 2.760923 3.829448 2.868832 2.170733 16 C 2.169833 3.128802 3.928810 3.866025 2.567225 17 H 2.273878 3.789354 4.394843 4.661693 2.990180 18 H 2.913579 3.991892 4.888009 4.560284 3.497132 19 C 3.528562 4.496125 5.333996 4.774228 4.910565 20 H 3.857511 5.386786 6.196857 5.769536 5.626782 21 H 3.790222 4.234490 5.213257 4.410425 4.413957 22 C 4.722839 5.193234 5.972379 5.214920 5.911997 23 H 4.935744 5.793337 6.436451 5.906714 6.617099 24 H 5.637322 6.036333 6.894693 5.969368 6.623086 25 C 5.027677 4.587830 5.311014 4.339672 5.563441 26 H 5.289795 4.370191 5.223706 3.950130 5.188518 27 H 6.040960 5.519177 6.163822 5.163424 6.580467 28 C 4.255681 3.638475 4.126988 3.503310 4.890763 29 H 4.876066 3.496768 3.883239 3.082197 4.873300 30 H 4.575236 4.403293 4.692406 4.382372 5.721259 11 12 13 14 15 11 H 0.000000 12 H 1.770610 0.000000 13 C 2.177684 2.173147 0.000000 14 H 2.447903 2.549519 1.105098 0.000000 15 H 2.545996 3.084432 1.107725 1.771399 0.000000 16 C 3.512360 2.776847 1.541919 2.175858 2.174287 17 H 3.900895 2.794276 2.176747 2.393713 3.061091 18 H 4.331530 3.834188 2.177692 2.604356 2.395153 19 C 5.779871 5.461716 4.048495 4.884796 3.730020 20 H 6.535217 6.056186 4.615189 5.305405 4.416329 21 H 5.163316 5.089851 3.358386 4.104188 2.863761 22 C 6.683935 6.579483 5.229088 6.128977 4.706647 23 H 7.464207 7.173846 6.031370 6.959862 5.633836 24 H 7.320107 7.351998 5.772819 6.563498 5.128692 25 C 6.187828 6.355070 5.191799 6.177810 4.548403 26 H 5.664368 6.104942 4.744665 5.655404 3.928512 27 H 7.147949 7.387680 6.265679 7.243407 5.575078 28 C 5.572131 5.557303 4.915012 5.999305 4.510275 29 H 5.375460 5.610704 5.140288 6.209988 4.677030 30 H 6.464439 6.256769 5.814679 6.909308 5.516995 16 17 18 19 20 16 C 0.000000 17 H 1.106718 0.000000 18 H 1.105883 1.763435 0.000000 19 C 3.167312 4.039633 2.689522 0.000000 20 H 3.497774 4.158885 2.808596 1.103678 0.000000 21 H 2.770236 3.747590 2.159778 1.107598 1.770902 22 C 4.582894 5.519321 4.166719 1.542458 2.186375 23 H 5.209993 6.041829 4.850077 2.175572 2.504178 24 H 5.195145 6.130925 4.588082 2.175558 2.503384 25 C 4.932354 5.969060 4.770621 2.571916 3.523104 26 H 4.771029 5.864731 4.578526 2.854519 3.846295 27 H 6.036302 7.068516 5.846427 3.518574 4.345861 28 C 4.672983 5.627223 4.853055 3.056971 4.068827 29 H 5.204173 6.171311 5.499089 4.008651 5.069163 30 H 5.390259 6.249131 5.582579 3.579405 4.435899 21 22 23 24 25 21 H 0.000000 22 C 2.180583 0.000000 23 H 3.090686 1.106867 0.000000 24 H 2.502387 1.105800 1.769971 0.000000 25 C 2.845350 1.540467 2.174631 2.172434 0.000000 26 H 2.681401 2.173792 3.084907 2.481235 1.107209 27 H 3.845169 2.176524 2.484991 2.497927 1.104781 28 C 3.442609 2.571724 2.860287 3.517460 1.546418 29 H 4.189718 3.519883 3.891158 4.341501 2.192777 30 H 4.212944 2.936505 2.791743 3.914500 2.192205 26 27 28 29 30 26 H 0.000000 27 H 1.771904 0.000000 28 C 2.173747 2.180623 0.000000 29 H 2.444025 2.576705 1.106289 0.000000 30 H 3.086341 2.457984 1.109331 1.773288 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7231001 0.7163438 0.6068166 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1017157743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000048 -0.000015 -0.000116 Rot= 1.000000 0.000008 0.000029 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) = 0.873424515191E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=8.05D-03 Max=7.76D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.91D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.43D-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 -0.000013879 0.000065347 0.000004607 2 6 0.000008637 -0.000037127 0.000116145 3 6 0.000091022 0.000015708 -0.000060608 4 6 0.000093212 0.000060328 0.000223400 5 1 0.000008162 0.000029971 -0.000006934 6 1 0.000009795 -0.000017680 0.000022818 7 6 0.000234859 -0.000019948 -0.000520487 8 1 0.000018326 -0.000054611 -0.000046007 9 1 0.000041040 0.000013248 -0.000087591 10 6 0.000129949 0.000003252 -0.000239337 11 1 0.000013926 0.000005735 -0.000036934 12 1 0.000004664 -0.000024366 -0.000000756 13 6 -0.000075759 0.000310166 0.000090870 14 1 -0.000016811 0.000032547 0.000020516 15 1 -0.000000796 0.000050222 -0.000012828 16 6 -0.000171901 0.000137722 0.000379852 17 1 -0.000027198 -0.000005073 0.000060011 18 1 -0.000025044 0.000045810 0.000039193 19 6 -0.000227945 -0.000229487 -0.000271119 20 1 -0.000022635 -0.000008297 -0.000049173 21 1 -0.000035450 -0.000045401 -0.000018135 22 6 -0.000219747 -0.000163287 -0.000348222 23 1 0.000005575 0.000022536 -0.000035762 24 1 -0.000033766 -0.000027306 -0.000063367 25 6 -0.000017329 -0.000236725 0.000183587 26 1 -0.000013743 -0.000057409 0.000014330 27 1 0.000004321 -0.000013726 0.000019339 28 6 0.000182243 0.000117737 0.000492937 29 1 0.000026755 -0.000020239 0.000075732 30 1 0.000029517 0.000050355 0.000053925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520487 RMS 0.000133997 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.021459309 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 13.55467 # 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 -0.721483 -0.955725 -0.766540 2 6 0 0.847719 -0.803256 -0.871606 3 6 0 0.591800 0.703329 -0.695982 4 6 0 -0.745630 0.578658 -0.667940 5 1 0 -1.169037 -1.376895 -1.679834 6 1 0 1.204167 -1.067572 -1.883482 7 6 0 1.646901 1.688740 -0.407598 8 1 0 1.941116 2.243151 -1.320791 9 1 0 1.275347 2.451914 0.306228 10 6 0 2.867253 0.947466 0.185095 11 1 0 3.460145 1.643744 0.804324 12 1 0 3.530709 0.616703 -0.636240 13 6 0 2.449236 -0.272398 1.025868 14 1 0 3.331949 -0.685470 1.546807 15 1 0 1.746025 0.056211 1.816184 16 6 0 1.784115 -1.380229 0.184348 17 1 0 2.566311 -1.986840 -0.310532 18 1 0 1.242577 -2.076671 0.851248 19 6 0 -1.364870 -1.540345 0.487080 20 1 0 -1.477485 -2.634707 0.398566 21 1 0 -0.718961 -1.362417 1.369071 22 6 0 -2.739298 -0.876045 0.707719 23 1 0 -3.409117 -1.131762 -0.135553 24 1 0 -3.209416 -1.298206 1.615196 25 6 0 -2.653048 0.655772 0.845525 26 1 0 -2.083316 0.908950 1.760526 27 1 0 -3.666498 1.073887 0.982115 28 6 0 -1.974518 1.330721 -0.369198 29 1 0 -1.767802 2.395772 -0.152600 30 1 0 -2.655951 1.317094 -1.244468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580088 0.000000 3 C 2.117109 1.538225 0.000000 4 C 1.537737 2.118944 1.343520 0.000000 5 H 1.100816 2.247131 2.897558 2.242184 0.000000 6 H 2.228945 1.104904 2.218387 2.826539 2.401926 7 C 3.568092 2.657826 1.472223 2.650333 4.352725 8 H 4.198741 3.267702 2.140582 3.227282 4.786094 9 H 4.092696 3.488021 2.128194 2.922745 4.957745 10 C 4.172142 2.874050 2.452262 3.730497 5.017196 11 H 5.168255 3.952382 3.370861 4.581540 6.060085 12 H 4.535487 3.044687 2.940792 4.276625 5.210675 13 C 3.705822 2.539109 2.714200 3.714895 4.651090 14 H 4.674925 3.469005 3.803589 4.809342 5.581053 15 H 3.712556 2.961393 2.839362 3.556988 4.772161 16 C 2.713377 1.524721 2.556914 3.311078 3.492319 17 H 3.475734 2.160841 3.359207 4.204577 4.024903 18 H 2.780520 2.178468 3.247435 3.648516 3.565381 19 C 1.525546 2.699051 3.203478 2.491526 2.181876 20 H 2.178989 3.220888 4.077065 3.463923 2.448873 21 H 2.173991 2.790659 3.201538 2.813875 3.081979 22 C 2.500274 3.919982 3.944746 2.825476 2.901204 23 H 2.766317 4.332475 4.437226 3.209850 2.731822 24 H 3.461181 4.784297 4.878210 3.847800 3.876411 25 C 2.987745 4.163252 3.592707 2.436137 3.565314 26 H 3.423108 4.295431 3.637714 2.792122 4.230494 27 H 3.981235 5.228585 4.591996 3.391077 4.396546 28 C 2.637388 3.573695 2.662029 1.471399 3.114122 29 H 3.564300 4.194246 2.954209 2.147630 4.113877 30 H 3.022629 4.112251 3.350437 2.127674 3.107738 6 7 8 9 10 6 H 0.000000 7 C 3.157769 0.000000 8 H 3.438110 1.108086 0.000000 9 H 4.145682 1.109069 1.770316 0.000000 10 C 3.332454 1.545973 2.191854 2.193673 0.000000 11 H 4.434521 2.181429 2.680085 2.382138 1.104431 12 H 3.131325 2.179512 2.375026 3.056616 1.106421 13 C 3.262947 2.558247 3.477496 3.052503 1.539385 14 H 4.054670 3.506560 4.328321 3.951181 2.176392 15 H 3.904360 2.760468 3.829017 2.870696 2.170700 16 C 2.170257 3.128546 3.926700 3.867689 2.567363 17 H 2.274788 3.790069 4.393668 4.663638 2.991047 18 H 2.915220 3.990801 4.885342 4.561381 3.496961 19 C 3.527468 4.505353 5.339736 4.789738 4.918462 20 H 3.854207 5.394802 6.199719 5.784490 5.635094 21 H 3.790047 4.250108 5.226039 4.433511 4.426996 22 C 4.722491 5.202000 5.979173 5.230094 5.918763 23 H 4.933737 5.795909 6.435823 5.914567 6.619579 24 H 5.636812 6.049575 6.905737 5.990817 6.634315 25 C 5.029463 4.596401 5.321563 4.353074 5.567313 26 H 5.290839 4.384445 5.241245 3.971943 5.195344 27 H 6.043250 5.526442 6.173806 5.174709 6.583398 28 C 4.260153 3.639277 4.131615 3.503555 4.888443 29 H 4.880912 3.496443 3.891533 3.078056 4.867788 30 H 4.582082 4.399205 4.690035 4.375794 5.717172 11 12 13 14 15 11 H 0.000000 12 H 1.770598 0.000000 13 C 2.177755 2.173175 0.000000 14 H 2.448051 2.549678 1.105074 0.000000 15 H 2.546042 3.084417 1.107740 1.771387 0.000000 16 C 3.512529 2.776993 1.542022 2.175954 2.174328 17 H 3.901664 2.795458 2.176921 2.393632 3.061021 18 H 4.331431 3.834375 2.177595 2.604749 2.394525 19 C 5.789632 5.466388 4.055291 4.890188 3.740745 20 H 6.545989 6.060074 4.625273 5.314945 4.431896 21 H 5.178887 5.098812 3.367996 4.110927 2.878988 22 C 6.692665 6.583883 5.233211 6.131920 4.713377 23 H 7.468170 7.174190 6.033879 6.962147 5.638798 24 H 7.334550 7.359696 5.780997 6.570356 5.141132 25 C 6.192650 6.358931 5.189154 6.173404 4.544611 26 H 5.673112 6.111233 4.741237 5.649155 3.923533 27 H 7.151601 7.391068 6.262316 7.238265 5.570165 28 C 5.568726 5.557757 4.907729 5.991219 4.499190 29 H 5.367745 5.610099 5.127507 6.195926 4.657964 30 H 6.458396 6.255817 5.808945 6.903363 5.507704 16 17 18 19 20 16 C 0.000000 17 H 1.106667 0.000000 18 H 1.105917 1.763540 0.000000 19 C 3.167553 4.036053 2.686828 0.000000 20 H 3.501092 4.156301 2.813373 1.103696 0.000000 21 H 2.769346 3.742189 2.150797 1.107594 1.770864 22 C 4.581418 5.515450 4.161422 1.542411 2.186467 23 H 5.209005 6.038833 4.848184 2.175674 2.505060 24 H 5.195133 6.127125 4.583652 2.175690 2.503199 25 C 4.926548 5.963352 4.758379 2.571151 3.522637 26 H 4.762531 5.856100 4.560952 2.852522 3.844408 27 H 6.030614 7.063066 5.834566 3.518063 4.345800 28 C 4.667225 5.623948 4.842470 3.057435 4.069536 29 H 5.194981 6.165774 5.483871 4.008063 5.068904 30 H 5.388065 6.249818 5.577471 3.581914 4.439039 21 22 23 24 25 21 H 0.000000 22 C 2.180758 0.000000 23 H 3.090960 1.106867 0.000000 24 H 2.503411 1.105777 1.769945 0.000000 25 C 2.843920 1.540420 2.174726 2.172549 0.000000 26 H 2.678397 2.173689 3.085024 2.482088 1.107214 27 H 3.843604 2.176517 2.486024 2.497306 1.104789 28 C 3.442528 2.571859 2.859456 3.517677 1.546451 29 H 4.188023 3.519765 3.890720 4.341524 2.192604 30 H 4.214533 2.937318 2.791746 3.914561 2.192128 26 27 28 29 30 26 H 0.000000 27 H 1.771891 0.000000 28 C 2.173811 2.180552 0.000000 29 H 2.443408 2.576821 1.106336 0.000000 30 H 3.086176 2.457239 1.109339 1.773282 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7244662 0.7158618 0.6063944 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0771230674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000046 -0.000014 -0.000113 Rot= 1.000000 0.000007 0.000027 0.000036 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) = 0.866145069449E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.05D-03 Max=7.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.46D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.44D-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 -0.000012660 0.000054318 0.000001220 2 6 0.000009076 -0.000033313 0.000109662 3 6 0.000077418 0.000013445 -0.000047818 4 6 0.000079400 0.000050329 0.000192240 5 1 0.000008244 0.000026523 -0.000005477 6 1 0.000009035 -0.000015320 0.000021719 7 6 0.000196090 -0.000018765 -0.000443604 8 1 0.000013704 -0.000046817 -0.000037422 9 1 0.000035313 0.000009104 -0.000074978 10 6 0.000115742 0.000001740 -0.000220455 11 1 0.000013068 0.000004063 -0.000034675 12 1 0.000002255 -0.000021164 -0.000001699 13 6 -0.000050614 0.000274545 0.000073451 14 1 -0.000012411 0.000028770 0.000015941 15 1 0.000002821 0.000044048 -0.000011555 16 6 -0.000156176 0.000123955 0.000346075 17 1 -0.000027378 -0.000003938 0.000055950 18 1 -0.000021975 0.000044431 0.000034208 19 6 -0.000205430 -0.000204840 -0.000248803 20 1 -0.000020725 -0.000005617 -0.000044744 21 1 -0.000032388 -0.000041575 -0.000018528 22 6 -0.000193746 -0.000135595 -0.000307794 23 1 0.000005922 0.000021578 -0.000029221 24 1 -0.000028821 -0.000021999 -0.000057329 25 6 -0.000007666 -0.000207278 0.000161569 26 1 -0.000011536 -0.000051186 0.000010155 27 1 0.000005139 -0.000011992 0.000018064 28 6 0.000158666 0.000099497 0.000429334 29 1 0.000022992 -0.000020327 0.000065176 30 1 0.000026641 0.000043380 0.000049339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443604 RMS 0.000117681 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 = 0.000000014 at pt 39 Maximum DWI gradient std dev = 0.023928754 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 13.73304 # 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 -0.721652 -0.954548 -0.766692 2 6 0 0.847846 -0.803867 -0.869348 3 6 0 0.593298 0.703353 -0.696959 4 6 0 -0.744071 0.579602 -0.664040 5 1 0 -1.167653 -1.371128 -1.683083 6 1 0 1.206808 -1.071536 -1.879291 7 6 0 1.650988 1.688276 -0.416509 8 1 0 1.945904 2.234823 -1.334223 9 1 0 1.282378 2.457855 0.291828 10 6 0 2.869716 0.947596 0.180387 11 1 0 3.463979 1.645804 0.796087 12 1 0 3.532655 0.610937 -0.638946 13 6 0 2.448422 -0.266800 1.027442 14 1 0 3.329849 -0.679227 1.551019 15 1 0 1.745643 0.067777 1.815657 16 6 0 1.780827 -1.377606 0.191619 17 1 0 2.561571 -1.990066 -0.298206 18 1 0 1.235713 -2.067761 0.862200 19 6 0 -1.369237 -1.544615 0.481920 20 1 0 -1.483366 -2.638339 0.387427 21 1 0 -0.725667 -1.372386 1.366746 22 6 0 -2.743162 -0.878977 0.701344 23 1 0 -3.410272 -1.127813 -0.146124 24 1 0 -3.217845 -1.305654 1.604293 25 6 0 -2.653234 0.651669 0.848938 26 1 0 -2.084304 0.897540 1.766432 27 1 0 -3.665812 1.071552 0.986623 28 6 0 -1.971186 1.332717 -0.360438 29 1 0 -1.761322 2.395574 -0.135998 30 1 0 -2.651977 1.327599 -1.236304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580053 0.000000 3 C 2.117214 1.538254 0.000000 4 C 1.537744 2.119042 1.343486 0.000000 5 H 1.101012 2.246371 2.894281 2.241254 0.000000 6 H 2.229467 1.104756 2.219130 2.830022 2.401316 7 C 3.568833 2.657231 1.472220 2.650799 4.348437 8 H 4.196431 3.264273 2.140338 3.228756 4.776905 9 H 4.096473 3.489409 2.128569 2.923698 4.956212 10 C 4.172893 2.873591 2.451829 3.729334 5.014913 11 H 5.169489 3.952052 3.370194 4.580005 6.058067 12 H 4.534997 3.043511 2.941382 4.276915 5.206890 13 C 3.706924 2.539311 2.712239 3.710731 4.652149 14 H 4.675708 3.469013 3.801795 4.804994 5.582622 15 H 3.714999 2.962272 2.836387 3.550991 4.774821 16 C 2.712884 1.524888 2.555423 3.307254 3.494007 17 H 3.474382 2.161048 3.359704 4.202892 4.025926 18 H 2.779175 2.178561 3.243879 3.641083 3.569304 19 C 1.525312 2.700016 3.208529 2.493262 2.181277 20 H 2.178842 3.221695 4.081095 3.465153 2.447960 21 H 2.173974 2.792718 3.210489 2.816858 3.081689 22 C 2.499468 3.920210 3.948542 2.826321 2.899988 23 H 2.764742 4.331230 4.436796 3.208135 2.729612 24 H 3.460611 4.785450 4.884330 3.849556 3.874844 25 C 2.986838 4.162769 3.596170 2.437047 3.565079 26 H 3.421077 4.294139 3.643564 2.793654 4.229215 27 H 3.980863 5.228282 4.594566 3.391647 4.397137 28 C 2.637795 3.573643 2.661940 1.471451 3.115419 29 H 3.563987 4.193087 2.953392 2.147412 4.115089 30 H 3.025704 4.114190 3.348490 2.127695 3.112227 6 7 8 9 10 6 H 0.000000 7 C 3.154931 0.000000 8 H 3.431526 1.108101 0.000000 9 H 4.144402 1.108993 1.770325 0.000000 10 C 3.329329 1.546024 2.191900 2.193842 0.000000 11 H 4.431298 2.181543 2.681365 2.381825 1.104414 12 H 3.127097 2.179635 2.374489 3.056337 1.106406 13 C 3.261642 2.557971 3.476795 3.053610 1.539399 14 H 4.053176 3.506395 4.328003 3.952086 2.176444 15 H 3.903975 2.759989 3.828568 2.872132 2.170652 16 C 2.170679 3.128308 3.924931 3.869012 2.567561 17 H 2.275722 3.791221 4.393412 4.665670 2.992301 18 H 2.917032 3.989407 4.882712 4.561656 3.496743 19 C 3.526348 4.514478 5.345342 4.804889 4.926536 20 H 3.850963 5.402785 6.202554 5.799109 5.643679 21 H 3.789687 4.265693 5.238748 4.456281 4.440332 22 C 4.722184 5.210464 5.985534 5.244723 5.925551 23 H 4.931983 5.798259 6.434867 5.921974 6.622098 24 H 5.636286 6.062408 6.916224 6.011536 6.645528 25 C 5.031162 4.604589 5.331476 4.365973 5.571132 26 H 5.291501 4.398057 5.257848 3.992942 5.201957 27 H 6.045553 5.533307 6.183112 5.185475 6.586236 28 C 4.264622 3.640016 4.135897 3.503864 4.886220 29 H 4.885665 3.496115 3.899373 3.074252 4.862433 30 H 4.589063 4.395186 4.687552 4.369417 5.713187 11 12 13 14 15 11 H 0.000000 12 H 1.770588 0.000000 13 C 2.177828 2.173208 0.000000 14 H 2.448200 2.549823 1.105053 0.000000 15 H 2.546050 3.084398 1.107755 1.771372 0.000000 16 C 3.512747 2.777237 1.542133 2.176044 2.174366 17 H 3.902739 2.797200 2.177107 2.393362 3.060862 18 H 4.331294 3.834685 2.177483 2.605361 2.393665 19 C 5.799780 5.470950 4.062626 4.896251 3.752484 20 H 6.557218 6.063967 4.636030 5.325326 4.448528 21 H 5.195022 5.107806 3.378208 4.118451 2.895335 22 C 6.701648 6.588027 5.237714 6.135414 4.720953 23 H 7.472351 7.174284 6.036795 6.964966 5.644597 24 H 7.349223 7.367136 5.789521 6.577807 5.154338 25 C 6.197693 6.362443 5.186747 6.169399 4.541541 26 H 5.681982 6.117043 4.737869 5.643195 3.919110 27 H 7.155417 7.394090 6.259130 7.233467 5.565851 28 C 5.565662 5.557950 4.900776 5.983524 4.488906 29 H 5.360477 5.609285 5.115054 6.182269 4.639655 30 H 6.452657 6.254607 5.803510 6.897736 5.499152 16 17 18 19 20 16 C 0.000000 17 H 1.106615 0.000000 18 H 1.105958 1.763655 0.000000 19 C 3.167818 4.032155 2.684038 0.000000 20 H 3.504674 4.153536 2.818573 1.103715 0.000000 21 H 2.768296 3.736245 2.141291 1.107593 1.770822 22 C 4.579839 5.511244 4.155782 1.542365 2.186547 23 H 5.208068 6.035686 4.846173 2.175772 2.505860 24 H 5.194954 6.122873 4.578830 2.175816 2.503045 25 C 4.920459 5.957256 4.745459 2.570411 3.522178 26 H 4.753479 5.846807 4.542374 2.850511 3.842555 27 H 6.024639 7.057236 5.822002 3.517571 4.345734 28 C 4.661354 5.620556 4.831387 3.057932 4.070204 29 H 5.185657 6.160159 5.468087 4.007573 5.068680 30 H 5.385800 6.250441 5.571922 3.584317 4.441939 21 22 23 24 25 21 H 0.000000 22 C 2.180939 0.000000 23 H 3.091228 1.106868 0.000000 24 H 2.504362 1.105755 1.769920 0.000000 25 C 2.842611 1.540372 2.174813 2.172662 0.000000 26 H 2.675482 2.173596 3.085145 2.482996 1.107217 27 H 3.842105 2.176518 2.487092 2.496658 1.104795 28 C 3.442683 2.571948 2.858515 3.517859 1.546482 29 H 4.186686 3.519635 3.890166 4.341562 2.192444 30 H 4.216213 2.937987 2.791514 3.914489 2.192058 26 27 28 29 30 26 H 0.000000 27 H 1.771877 0.000000 28 C 2.173880 2.180490 0.000000 29 H 2.442880 2.576896 1.106381 0.000000 30 H 3.086038 2.456589 1.109344 1.773276 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7258884 0.7153636 0.6059697 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0524206411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000044 -0.000014 -0.000111 Rot= 1.000000 0.000005 0.000025 0.000037 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) = 0.859801637938E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.05D-03 Max=7.74D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.41D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011408 0.000044300 -0.000001307 2 6 0.000009389 -0.000029026 0.000102757 3 6 0.000064595 0.000011960 -0.000035181 4 6 0.000065864 0.000041472 0.000162486 5 1 0.000008234 0.000023187 -0.000003931 6 1 0.000008195 -0.000012909 0.000020566 7 6 0.000160030 -0.000016847 -0.000369292 8 1 0.000009540 -0.000039084 -0.000029535 9 1 0.000029840 0.000005589 -0.000062571 10 6 0.000102653 -0.000000967 -0.000201466 11 1 0.000012189 0.000002168 -0.000032440 12 1 -0.000000012 -0.000018199 -0.000002485 13 6 -0.000027358 0.000238290 0.000056702 14 1 -0.000008325 0.000024859 0.000011668 15 1 0.000006162 0.000037917 -0.000010488 16 6 -0.000140332 0.000109660 0.000311626 17 1 -0.000027739 -0.000002466 0.000051964 18 1 -0.000018623 0.000043155 0.000028795 19 6 -0.000181813 -0.000179634 -0.000224822 20 1 -0.000018515 -0.000002886 -0.000040055 21 1 -0.000029303 -0.000037461 -0.000018785 22 6 -0.000168232 -0.000110217 -0.000267555 23 1 0.000006270 0.000020253 -0.000022889 24 1 -0.000024008 -0.000017024 -0.000051219 25 6 -0.000000707 -0.000179090 0.000139033 26 1 -0.000009753 -0.000044953 0.000006167 27 1 0.000005655 -0.000010501 0.000016485 28 6 0.000134627 0.000082035 0.000366439 29 1 0.000019160 -0.000020106 0.000054852 30 1 0.000023723 0.000036524 0.000044480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369292 RMS 0.000101726 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 = 0.000000015 at pt 45 Maximum DWI gradient std dev = 0.027159052 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17836 NET REACTION COORDINATE UP TO THIS POINT = 13.91140 # 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 -0.721816 -0.953409 -0.766933 2 6 0 0.847993 -0.804449 -0.866908 3 6 0 0.594720 0.703379 -0.697772 4 6 0 -0.742575 0.580496 -0.660236 5 1 0 -1.166080 -1.365407 -1.686466 6 1 0 1.209651 -1.075437 -1.874841 7 6 0 1.654866 1.687819 -0.425035 8 1 0 1.950108 2.227023 -1.346995 9 1 0 1.289231 2.463302 0.278273 10 6 0 2.872255 0.947683 0.175363 11 1 0 3.468281 1.647746 0.787209 12 1 0 3.534186 0.605108 -0.642311 13 6 0 2.448060 -0.261181 1.028879 14 1 0 3.328465 -0.673024 1.554589 15 1 0 1.746218 0.079423 1.815366 16 6 0 1.777391 -1.374906 0.199203 17 1 0 2.556323 -1.993741 -0.285344 18 1 0 1.228429 -2.058209 0.873734 19 6 0 -1.373728 -1.548946 0.476540 20 1 0 -1.489549 -2.641965 0.375887 21 1 0 -0.732459 -1.382705 1.364182 22 6 0 -2.747029 -0.881787 0.694933 23 1 0 -3.411529 -1.123638 -0.156601 24 1 0 -3.226207 -1.312904 1.593362 25 6 0 -2.653300 0.647605 0.852329 26 1 0 -2.084970 0.886108 1.772142 27 1 0 -3.664936 1.069326 0.991347 28 6 0 -1.967928 1.334617 -0.351819 29 1 0 -1.754971 2.395256 -0.119720 30 1 0 -2.648136 1.337841 -1.228149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580027 0.000000 3 C 2.117308 1.538278 0.000000 4 C 1.537751 2.119125 1.343453 0.000000 5 H 1.101206 2.245628 2.890988 2.240322 0.000000 6 H 2.230003 1.104608 2.219869 2.833473 2.400764 7 C 3.569537 2.656632 1.472215 2.651265 4.344092 8 H 4.194138 3.261129 2.140107 3.230051 4.767749 9 H 4.100083 3.490605 2.128929 2.924721 4.954570 10 C 4.173658 2.872965 2.451370 3.728277 5.012479 11 H 5.170907 3.951617 3.369623 4.578802 6.056028 12 H 4.534099 3.041862 2.941631 4.276869 5.202470 13 C 3.708401 2.539560 2.710457 3.706978 4.653432 14 H 4.676843 3.468957 3.800129 4.801055 5.584333 15 H 3.718360 2.963550 2.833926 3.545951 4.778268 16 C 2.712400 1.525055 2.553927 3.303401 3.495692 17 H 3.472810 2.161255 3.360423 4.201186 4.026690 18 H 2.777737 2.178641 3.239998 3.633274 3.573272 19 C 1.525083 2.700958 3.213528 2.495022 2.180688 20 H 2.178687 3.222594 4.085125 3.466378 2.446944 21 H 2.173950 2.794632 3.219441 2.820022 3.081360 22 C 2.498734 3.920397 3.952172 2.827117 2.899025 23 H 2.763339 4.330121 4.436314 3.206406 2.727816 24 H 3.460087 4.786498 4.890212 3.851246 3.873519 25 C 2.985948 4.162126 3.599383 2.437874 3.565042 26 H 3.418905 4.292417 3.648918 2.794975 4.227960 27 H 3.980573 5.227875 4.596924 3.392179 4.398055 28 C 2.638215 3.573561 2.661824 1.471500 3.116789 29 H 3.563685 4.191877 2.952565 2.147198 4.116318 30 H 3.028738 4.116166 3.346633 2.127736 3.116744 6 7 8 9 10 6 H 0.000000 7 C 3.152101 0.000000 8 H 3.425368 1.108115 0.000000 9 H 4.143055 1.108921 1.770334 0.000000 10 C 3.325749 1.546065 2.191949 2.194004 0.000000 11 H 4.427601 2.181655 2.682394 2.381682 1.104396 12 H 3.121990 2.179751 2.374129 3.056171 1.106391 13 C 3.260101 2.557661 3.476190 3.054358 1.539411 14 H 4.051210 3.506199 4.327740 3.952721 2.176485 15 H 3.903746 2.759472 3.828092 2.873042 2.170586 16 C 2.171098 3.128094 3.923576 3.869934 2.567823 17 H 2.276688 3.792891 4.394252 4.667806 2.994001 18 H 2.919050 3.987653 4.880130 4.560957 3.496466 19 C 3.525202 4.523479 5.350804 4.819626 4.934798 20 H 3.847787 5.410717 6.205370 5.813338 5.652532 21 H 3.789125 4.281207 5.251360 4.478637 4.453982 22 C 4.721923 5.218610 5.991433 5.258766 5.932392 23 H 4.930515 5.800406 6.433593 5.928946 6.624690 24 H 5.635748 6.074795 6.926111 6.031448 6.656742 25 C 5.032765 4.612375 5.340689 4.378338 5.574952 26 H 5.291755 4.410975 5.273417 4.013031 5.208413 27 H 6.047863 5.539762 6.191674 5.195711 6.589043 28 C 4.269072 3.640707 4.139780 3.504288 4.884159 29 H 4.890312 3.495808 3.906676 3.070863 4.857341 30 H 4.596156 4.391275 4.684935 4.363350 5.709359 11 12 13 14 15 11 H 0.000000 12 H 1.770583 0.000000 13 C 2.177903 2.173247 0.000000 14 H 2.448346 2.549964 1.105033 0.000000 15 H 2.546026 3.084372 1.107770 1.771352 0.000000 16 C 3.513017 2.777576 1.542252 2.176130 2.174402 17 H 3.904160 2.799582 2.177307 2.392875 3.060598 18 H 4.331112 3.835122 2.177356 2.606234 2.392540 19 C 5.810371 5.475344 4.070563 4.903065 3.765382 20 H 6.568934 6.067794 4.647505 5.336603 4.466345 21 H 5.211789 5.116802 3.389092 4.126864 2.912940 22 C 6.710972 6.591869 5.242674 6.139562 4.729542 23 H 7.476840 7.174080 6.040197 6.968411 5.651404 24 H 7.364204 7.374274 5.798454 6.585945 5.168449 25 C 6.203087 6.365590 5.184683 6.165934 4.539387 26 H 5.691114 6.122373 4.734667 5.637686 3.915432 27 H 7.159541 7.396735 6.256228 7.229155 5.562329 28 C 5.563076 5.557862 4.894268 5.976353 4.479630 29 H 5.353846 5.608290 5.103080 6.169197 4.622334 30 H 6.447346 6.253096 5.798471 6.892530 5.491534 16 17 18 19 20 16 C 0.000000 17 H 1.106561 0.000000 18 H 1.106008 1.763780 0.000000 19 C 3.168083 4.027854 2.681106 0.000000 20 H 3.508497 4.150482 2.824186 1.103738 0.000000 21 H 2.767052 3.729663 2.131179 1.107597 1.770776 22 C 4.578132 5.506626 4.149723 1.542321 2.186612 23 H 5.207170 6.032322 4.843988 2.175865 2.506565 24 H 5.194566 6.118066 4.573524 2.175934 2.502924 25 C 4.914076 5.950729 4.731776 2.569700 3.521730 26 H 4.743854 5.836812 4.522693 2.848498 3.840749 27 H 6.018362 7.050985 5.808643 3.517103 4.345663 28 C 4.655379 5.617049 4.819746 3.058462 4.070825 29 H 5.176236 6.154509 5.451695 4.007194 5.068499 30 H 5.383458 6.250977 5.565862 3.586589 4.444560 21 22 23 24 25 21 H 0.000000 22 C 2.181125 0.000000 23 H 3.091490 1.106870 0.000000 24 H 2.505230 1.105734 1.769897 0.000000 25 C 2.841440 1.540325 2.174891 2.172774 0.000000 26 H 2.672682 2.173513 3.085269 2.483956 1.107221 27 H 3.840688 2.176525 2.488190 2.495982 1.104800 28 C 3.443092 2.571991 2.857466 3.518005 1.546510 29 H 4.185748 3.519496 3.889493 4.341617 2.192296 30 H 4.217981 2.938498 2.791032 3.914273 2.191995 26 27 28 29 30 26 H 0.000000 27 H 1.771864 0.000000 28 C 2.173952 2.180438 0.000000 29 H 2.442452 2.576922 1.106425 0.000000 30 H 3.085930 2.456043 1.109345 1.773269 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7273854 0.7148435 0.6055357 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0273205522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000041 -0.000015 -0.000109 Rot= 1.000000 0.000004 0.000022 0.000038 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) = 0.854370600808E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.05D-03 Max=7.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.28D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.46D-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 -0.000010136 0.000035207 -0.000002816 2 6 0.000009576 -0.000024471 0.000095418 3 6 0.000052631 0.000011072 -0.000022837 4 6 0.000052711 0.000033640 0.000134362 5 1 0.000008125 0.000019963 -0.000002289 6 1 0.000007257 -0.000010475 0.000019352 7 6 0.000126765 -0.000014358 -0.000297994 8 1 0.000005855 -0.000031468 -0.000022421 9 1 0.000024621 0.000002744 -0.000050447 10 6 0.000090593 -0.000004571 -0.000182174 11 1 0.000011177 0.000000049 -0.000030233 12 1 -0.000002139 -0.000015410 -0.000003013 13 6 -0.000006105 0.000201505 0.000040570 14 1 -0.000004594 0.000020830 0.000007691 15 1 0.000009242 0.000031811 -0.000009689 16 6 -0.000124042 0.000094834 0.000276454 17 1 -0.000028333 -0.000000527 0.000048099 18 1 -0.000014844 0.000042054 0.000022848 19 6 -0.000157327 -0.000153988 -0.000199123 20 1 -0.000016030 -0.000000132 -0.000035102 21 1 -0.000026223 -0.000033068 -0.000018876 22 6 -0.000143452 -0.000087175 -0.000227867 23 1 0.000006608 0.000018582 -0.000016848 24 1 -0.000019385 -0.000012411 -0.000045087 25 6 0.000003475 -0.000152131 0.000116050 26 1 -0.000008405 -0.000038734 0.000002414 27 1 0.000005860 -0.000009224 0.000014593 28 6 0.000110421 0.000065533 0.000304747 29 1 0.000015321 -0.000019546 0.000044858 30 1 0.000020776 0.000029866 0.000039360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304747 RMS 0.000086210 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 = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.031619086 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17835 NET REACTION COORDINATE UP TO THIS POINT = 14.08975 # 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 -0.721970 -0.952300 -0.767262 2 6 0 0.848165 -0.804976 -0.864245 3 6 0 0.596049 0.703427 -0.698364 4 6 0 -0.741159 0.581347 -0.656536 5 1 0 -1.164293 -1.359741 -1.689985 6 1 0 1.212724 -1.079222 -1.870088 7 6 0 1.658513 1.687393 -0.433075 8 1 0 1.953628 2.219914 -1.358965 9 1 0 1.295912 2.468185 0.265808 10 6 0 2.874911 0.947692 0.169940 11 1 0 3.473204 1.649499 0.777532 12 1 0 3.535211 0.599167 -0.646519 13 6 0 2.448271 -0.255575 1.030138 14 1 0 3.327976 -0.666933 1.557359 15 1 0 1.747987 0.091134 1.815366 16 6 0 1.773783 -1.372126 0.207144 17 1 0 2.550453 -1.997969 -0.271875 18 1 0 1.220654 -2.047897 0.885944 19 6 0 -1.378339 -1.553325 0.470941 20 1 0 -1.496021 -2.645569 0.363955 21 1 0 -0.739334 -1.393348 1.361373 22 6 0 -2.750907 -0.884482 0.688488 23 1 0 -3.412902 -1.119280 -0.166963 24 1 0 -3.234488 -1.319942 1.582427 25 6 0 -2.653284 0.643581 0.855655 26 1 0 -2.085357 0.874697 1.777605 27 1 0 -3.663919 1.067189 0.996229 28 6 0 -1.964794 1.336405 -0.343407 29 1 0 -1.748843 2.394826 -0.103877 30 1 0 -2.644465 1.347735 -1.220083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580010 0.000000 3 C 2.117393 1.538298 0.000000 4 C 1.537759 2.119194 1.343420 0.000000 5 H 1.101397 2.244905 2.887695 2.239393 0.000000 6 H 2.230555 1.104461 2.220600 2.836875 2.400279 7 C 3.570205 2.656027 1.472208 2.651735 4.339711 8 H 4.191882 3.258337 2.139893 3.231127 4.758670 9 H 4.103510 3.491573 2.129273 2.925838 4.952853 10 C 4.174430 2.872122 2.450883 3.727362 5.009864 11 H 5.172546 3.951039 3.369175 4.578029 6.053969 12 H 4.532684 3.039612 2.941468 4.276419 5.197258 13 C 3.710324 2.539856 2.708899 3.703750 4.654983 14 H 4.678393 3.468816 3.798631 4.797644 5.586206 15 H 3.722823 2.965301 2.832085 3.542097 4.782667 16 C 2.711919 1.525222 2.552435 3.299535 3.497362 17 H 3.470963 2.161462 3.361418 4.199469 4.027122 18 H 2.776187 2.178706 3.235730 3.625035 3.577281 19 C 1.524861 2.701864 3.218449 2.496803 2.180112 20 H 2.178524 3.223579 4.089139 3.467593 2.445826 21 H 2.173917 2.796374 3.228349 2.823363 3.080991 22 C 2.498078 3.920538 3.955620 2.827867 2.898335 23 H 2.762129 4.329166 4.435802 3.204688 2.726474 24 H 3.459617 4.787426 4.895819 3.852862 3.872462 25 C 2.985075 4.161312 3.602322 2.438610 3.565203 26 H 3.416590 4.290247 3.653724 2.796062 4.226730 27 H 3.980365 5.227358 4.599054 3.392669 4.399303 28 C 2.638643 3.573447 2.661686 1.471545 3.118217 29 H 3.563398 4.190626 2.951739 2.146990 4.117549 30 H 3.031698 4.118161 3.344885 2.127795 3.121240 6 7 8 9 10 6 H 0.000000 7 C 3.149269 0.000000 8 H 3.419720 1.108126 0.000000 9 H 4.141626 1.108852 1.770343 0.000000 10 C 3.321590 1.546094 2.192000 2.194157 0.000000 11 H 4.423300 2.181767 2.683115 2.381745 1.104380 12 H 3.115776 2.179860 2.373985 3.056146 1.106378 13 C 3.258264 2.557310 3.475706 3.054668 1.539420 14 H 4.048662 3.505964 4.327547 3.953018 2.176514 15 H 3.903693 2.758901 3.827580 2.873304 2.170501 16 C 2.171514 3.127910 3.922727 3.870373 2.568155 17 H 2.277696 3.795186 4.396419 4.670065 2.996230 18 H 2.921319 3.985464 4.877610 4.559082 3.496109 19 C 3.524032 4.532325 5.356108 4.833864 4.943260 20 H 3.844697 5.418570 6.208176 5.827091 5.661644 21 H 3.788344 4.296590 5.263834 4.500436 4.467969 22 C 4.721717 5.226417 5.996831 5.272170 5.939325 23 H 4.929367 5.802369 6.432008 5.935497 6.627403 24 H 5.635202 6.086688 6.935338 6.050447 6.667986 25 C 5.034257 4.619736 5.349112 4.390130 5.578855 26 H 5.291578 4.423137 5.287823 4.032085 5.214803 27 H 6.050166 5.545795 6.199399 5.205403 6.591914 28 C 4.273480 3.641372 4.143184 3.504892 4.882352 29 H 4.894833 3.495556 3.913327 3.067993 4.852656 30 H 4.603318 4.387525 4.682141 4.357735 5.705761 11 12 13 14 15 11 H 0.000000 12 H 1.770583 0.000000 13 C 2.177982 2.173294 0.000000 14 H 2.448485 2.550105 1.105015 0.000000 15 H 2.545973 3.084340 1.107785 1.771327 0.000000 16 C 3.513344 2.778015 1.542381 2.176210 2.174436 17 H 3.905989 2.802718 2.177526 2.392132 3.060209 18 H 4.330875 3.835697 2.177212 2.607425 2.391100 19 C 5.821473 5.479500 4.079191 4.910743 3.779635 20 H 6.581174 6.071464 4.659754 5.348846 4.485501 21 H 5.229270 5.125767 3.400745 4.136314 2.931989 22 C 6.720755 6.595358 5.248209 6.144516 4.739380 23 H 7.481755 7.173515 6.044203 6.972613 5.659462 24 H 7.379605 7.381057 5.807895 6.594921 5.183672 25 C 6.209012 6.368357 5.183125 6.163222 4.538439 26 H 5.700708 6.127241 4.731807 5.632877 3.912790 27 H 7.164177 7.398996 6.253776 7.225554 5.559891 28 C 5.561147 5.557468 4.888370 5.969898 4.471660 29 H 5.348100 5.607146 5.091795 6.156961 4.606334 30 H 6.442624 6.251218 5.793967 6.887897 5.485128 16 17 18 19 20 16 C 0.000000 17 H 1.106506 0.000000 18 H 1.106069 1.763917 0.000000 19 C 3.168328 4.023045 2.677984 0.000000 20 H 3.512530 4.147001 2.830195 1.103762 0.000000 21 H 2.765584 3.722333 2.120382 1.107606 1.770727 22 C 4.576277 5.501506 4.143165 1.542277 2.186661 23 H 5.206303 6.028657 4.841568 2.175951 2.507163 24 H 5.193930 6.112585 4.567636 2.176041 2.502844 25 C 4.907399 5.943735 4.717242 2.569024 3.521297 26 H 4.733658 5.826089 4.501813 2.846495 3.839009 27 H 6.011782 7.044267 5.794392 3.516660 4.345587 28 C 4.649323 5.613432 4.807482 3.059024 4.071391 29 H 5.166774 6.148888 5.434653 4.006942 5.068369 30 H 5.381035 6.251400 5.559210 3.588702 4.446861 21 22 23 24 25 21 H 0.000000 22 C 2.181318 0.000000 23 H 3.091746 1.106871 0.000000 24 H 2.506003 1.105713 1.769876 0.000000 25 C 2.840429 1.540277 2.174959 2.172882 0.000000 26 H 2.670029 2.173440 3.085395 2.484962 1.107224 27 H 3.839372 2.176538 2.489312 2.495282 1.104802 28 C 3.443774 2.571987 2.856315 3.518115 1.546536 29 H 4.185252 3.519352 3.888703 4.341689 2.192162 30 H 4.219831 2.938837 2.790290 3.913909 2.191939 26 27 28 29 30 26 H 0.000000 27 H 1.771852 0.000000 28 C 2.174028 2.180396 0.000000 29 H 2.442132 2.576891 1.106465 0.000000 30 H 3.085854 2.455612 1.109343 1.773261 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7289848 0.7142924 0.6050818 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0013190938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000039 -0.000017 -0.000109 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) = 0.849822972731E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=8.05D-03 Max=7.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.31D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.43D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.46D-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 -0.000008852 0.000026969 -0.000003167 2 6 0.000009639 -0.000019871 0.000087623 3 6 0.000041634 0.000010575 -0.000010966 4 6 0.000040079 0.000026714 0.000108122 5 1 0.000007910 0.000016859 -0.000000553 6 1 0.000006207 -0.000008055 0.000018066 7 6 0.000096484 -0.000011480 -0.000230304 8 1 0.000002687 -0.000024043 -0.000016165 9 1 0.000019670 0.000000611 -0.000038713 10 6 0.000079451 -0.000008723 -0.000162385 11 1 0.000009879 -0.000002322 -0.000028090 12 1 -0.000004154 -0.000012724 -0.000003141 13 6 0.000012884 0.000164319 0.000025048 14 1 -0.000001305 0.000016706 0.000004004 15 1 0.000012084 0.000025704 -0.000009267 16 6 -0.000106963 0.000079471 0.000240608 17 1 -0.000029253 0.000002058 0.000044444 18 1 -0.000010452 0.000041242 0.000016218 19 6 -0.000132248 -0.000128075 -0.000171707 20 1 -0.000013301 0.000002595 -0.000029890 21 1 -0.000023165 -0.000028409 -0.000018757 22 6 -0.000119663 -0.000066524 -0.000189161 23 1 0.000006911 0.000016590 -0.000011206 24 1 -0.000015018 -0.000008200 -0.000038984 25 6 0.000004836 -0.000126393 0.000092753 26 1 -0.000007492 -0.000032557 -0.000001027 27 1 0.000005735 -0.000008125 0.000012383 28 6 0.000086414 0.000050193 0.000244906 29 1 0.000011550 -0.000018607 0.000035317 30 1 0.000017809 0.000023503 0.000033991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244906 RMS 0.000071255 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 = 0.000000016 at pt 13 Maximum DWI gradient std dev = 0.038156070 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17833 NET REACTION COORDINATE UP TO THIS POINT = 14.26809 # 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 -0.722110 -0.951214 -0.767670 2 6 0 0.848361 -0.805416 -0.861303 3 6 0 0.597265 0.703525 -0.698649 4 6 0 -0.739849 0.582165 -0.652947 5 1 0 -1.162261 -1.354153 -1.693624 6 1 0 1.216056 -1.082813 -1.864980 7 6 0 1.661896 1.687027 -0.440472 8 1 0 1.956312 2.213724 -1.369920 9 1 0 1.302422 2.472396 0.254786 10 6 0 2.877740 0.947574 0.164005 11 1 0 3.478951 1.650962 0.766843 12 1 0 3.535609 0.593063 -0.651826 13 6 0 2.449233 -0.250036 1.031153 14 1 0 3.328646 -0.661066 1.559083 15 1 0 1.751297 0.102868 1.815732 16 6 0 1.769985 -1.369268 0.215489 17 1 0 2.543815 -2.002894 -0.257728 18 1 0 1.212315 -2.036683 0.898948 19 6 0 -1.383068 -1.557724 0.465142 20 1 0 -1.502750 -2.649123 0.351675 21 1 0 -0.746294 -1.404254 1.358334 22 6 0 -2.754807 -0.887065 0.682013 23 1 0 -3.414404 -1.114810 -0.177191 24 1 0 -3.242678 -1.326746 1.571519 25 6 0 -2.653253 0.639606 0.858843 26 1 0 -2.085557 0.863382 1.782746 27 1 0 -3.662846 1.065116 1.001159 28 6 0 -1.961854 1.338056 -0.335300 29 1 0 -1.743071 2.394292 -0.088628 30 1 0 -2.641012 1.357162 -1.212233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580001 0.000000 3 C 2.117469 1.538313 0.000000 4 C 1.537767 2.119247 1.343388 0.000000 5 H 1.101582 2.244209 2.884431 2.238474 0.000000 6 H 2.231119 1.104317 2.221313 2.840201 2.399870 7 C 3.570835 2.655411 1.472199 2.652215 4.335323 8 H 4.189688 3.255987 2.139700 3.231922 4.749739 9 H 4.106733 3.492260 2.129599 2.927085 4.951105 10 C 4.175205 2.870994 2.450367 3.726646 5.007029 11 H 5.174453 3.950272 3.368889 4.577816 6.051897 12 H 4.530605 3.036597 2.940792 4.275473 5.191048 13 C 3.712793 2.540202 2.707633 3.701215 4.656863 14 H 4.680447 3.468561 3.797355 4.794930 5.588266 15 H 3.728646 2.967623 2.831023 3.539762 4.788247 16 C 2.711440 1.525385 2.550959 3.295685 3.499001 17 H 3.468765 2.161670 3.362762 4.197758 4.027115 18 H 2.774501 2.178753 3.230997 3.616308 3.581324 19 C 1.524646 2.702721 3.223255 2.498595 2.179556 20 H 2.178354 3.224639 4.093103 3.468790 2.444612 21 H 2.173873 2.797914 3.237138 2.826863 3.080582 22 C 2.497509 3.920627 3.958863 2.828570 2.897934 23 H 2.761137 4.328384 4.435285 3.203016 2.725619 24 H 3.459204 4.788216 4.901105 3.854392 3.871697 25 C 2.984220 4.160324 3.604960 2.439246 3.565560 26 H 3.414143 4.287629 3.657925 2.796893 4.225527 27 H 3.980235 5.226724 4.600939 3.393113 4.400868 28 C 2.639066 3.573299 2.661531 1.471587 3.119677 29 H 3.563126 4.189353 2.950931 2.146791 4.118761 30 H 3.034538 4.120148 3.343269 2.127872 3.125647 6 7 8 9 10 6 H 0.000000 7 C 3.146428 0.000000 8 H 3.414707 1.108135 0.000000 9 H 4.140094 1.108788 1.770354 0.000000 10 C 3.316692 1.546111 2.192053 2.194299 0.000000 11 H 4.418225 2.181879 2.683447 2.382065 1.104365 12 H 3.108156 2.179961 2.374107 3.056299 1.106368 13 C 3.256045 2.556911 3.475376 3.054432 1.539426 14 H 4.045382 3.505684 4.327446 3.952893 2.176530 15 H 3.903839 2.758263 3.827026 2.872753 2.170393 16 C 2.171922 3.127765 3.922509 3.870213 2.568566 17 H 2.278761 3.798249 4.400227 4.672467 2.999104 18 H 2.923898 3.982737 4.875168 4.555750 3.495651 19 C 3.522847 4.540964 5.361224 4.847471 4.951937 20 H 3.841717 5.426295 6.210981 5.840235 5.670991 21 H 3.787333 4.311741 5.276099 4.521447 4.482315 22 C 4.721572 5.233851 6.001663 5.284848 5.946412 23 H 4.928571 5.804174 6.430111 5.941642 6.630304 24 H 5.634654 6.098015 6.943809 6.068378 6.679307 25 C 5.035622 4.626643 5.356615 4.401293 5.582968 26 H 5.290957 4.434467 5.300890 4.049938 5.221277 27 H 6.052440 5.551392 6.206146 5.214538 6.594991 28 C 4.277808 3.642034 4.145993 3.505771 4.880928 29 H 4.899195 3.495400 3.919151 3.065789 4.848578 30 H 4.610480 4.383999 4.679097 4.352765 5.702492 11 12 13 14 15 11 H 0.000000 12 H 1.770588 0.000000 13 C 2.178066 2.173349 0.000000 14 H 2.448614 2.550254 1.104999 0.000000 15 H 2.545890 3.084300 1.107799 1.771296 0.000000 16 C 3.513737 2.778562 1.542520 2.176286 2.174468 17 H 3.908310 2.806770 2.177767 2.391080 3.059665 18 H 4.330568 3.836426 2.177052 2.609015 2.389283 19 C 5.833173 5.483328 4.088636 4.919445 3.795511 20 H 6.593970 6.074854 4.672845 5.362144 4.506189 21 H 5.247562 5.134658 3.413307 4.147019 2.952726 22 C 6.731160 6.598427 5.254497 6.150506 4.750817 23 H 7.487259 7.172503 6.048981 6.977768 5.669123 24 H 7.395576 7.387429 5.818002 6.604966 5.200310 25 C 6.215725 6.370738 5.182328 6.161591 4.539140 26 H 5.711050 6.131699 4.729578 5.629170 3.911639 27 H 7.169615 7.400875 6.252042 7.223014 5.558993 28 C 5.560125 5.556735 4.883331 5.964442 4.465436 29 H 5.343583 5.605897 5.081514 6.145931 4.592148 30 H 6.438711 6.248884 5.790203 6.884057 5.480347 16 17 18 19 20 16 C 0.000000 17 H 1.106448 0.000000 18 H 1.106144 1.764067 0.000000 19 C 3.168530 4.017601 2.674621 0.000000 20 H 3.516727 4.142906 2.836576 1.103789 0.000000 21 H 2.763870 3.714141 2.108827 1.107621 1.770674 22 C 4.574266 5.495778 4.136029 1.542234 2.186691 23 H 5.205462 6.024579 4.838848 2.176027 2.507636 24 H 5.193016 6.106293 4.561066 2.176137 2.502808 25 C 4.900461 5.936249 4.701781 2.568390 3.520883 26 H 4.722947 5.814650 4.479669 2.844525 3.837358 27 H 6.004927 7.037053 5.779169 3.516246 4.345505 28 C 4.643231 5.609725 4.794537 3.059615 4.071893 29 H 5.157367 6.143389 5.416932 4.006830 5.068299 30 H 5.378541 6.251678 5.551882 3.590622 4.448794 21 22 23 24 25 21 H 0.000000 22 C 2.181517 0.000000 23 H 3.091994 1.106873 0.000000 24 H 2.506669 1.105694 1.769857 0.000000 25 C 2.839603 1.540229 2.175016 2.172986 0.000000 26 H 2.667569 2.173378 3.085520 2.486002 1.107227 27 H 3.838181 2.176556 2.490444 2.494565 1.104803 28 C 3.444742 2.571938 2.855075 3.518187 1.546558 29 H 4.185238 3.519204 3.887801 4.341777 2.192044 30 H 4.221751 2.938991 2.789282 3.913392 2.191892 26 27 28 29 30 26 H 0.000000 27 H 1.771840 0.000000 28 C 2.174106 2.180365 0.000000 29 H 2.441930 2.576797 1.106502 0.000000 30 H 3.085814 2.455308 1.109338 1.773253 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7307282 0.7136962 0.6045912 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9735621100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000035 -0.000021 -0.000110 Rot= 1.000000 0.000001 0.000014 0.000040 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) = 0.846121565183E-02 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=8.05D-03 Max=7.72D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.47D-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 -0.000007557 0.000019546 -0.000002258 2 6 0.000009588 -0.000015503 0.000079343 3 6 0.000031754 0.000010231 0.000000141 4 6 0.000028179 0.000020567 0.000084082 5 1 0.000007578 0.000013889 0.000001251 6 1 0.000005038 -0.000005702 0.000016690 7 6 0.000069556 -0.000008417 -0.000167057 8 1 0.000000090 -0.000016928 -0.000010846 9 1 0.000015041 -0.000000784 -0.000027547 10 6 0.000069077 -0.000012980 -0.000141933 11 1 0.000008064 -0.000005002 -0.000026106 12 1 -0.000006132 -0.000010043 -0.000002634 13 6 0.000029118 0.000126925 0.000010224 14 1 0.000001351 0.000012533 0.000000582 15 1 0.000014744 0.000019558 -0.000009413 16 6 -0.000088727 0.000063615 0.000204342 17 1 -0.000030654 0.000005553 0.000041161 18 1 -0.000005185 0.000040903 0.000008707 19 6 -0.000106926 -0.000102160 -0.000142711 20 1 -0.000010377 0.000005188 -0.000024454 21 1 -0.000020134 -0.000023516 -0.000018349 22 6 -0.000097155 -0.000048379 -0.000151969 23 1 0.000007129 0.000014298 -0.000006116 24 1 -0.000010987 -0.000004465 -0.000032962 25 6 0.000003412 -0.000101913 0.000069404 26 1 -0.000006982 -0.000026460 -0.000004029 27 1 0.000005249 -0.000007143 0.000009867 28 6 0.000063086 0.000036266 0.000187804 29 1 0.000007938 -0.000017230 0.000026395 30 1 0.000014826 0.000017553 0.000028388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204342 RMS 0.000057064 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 = 0.000000018 at pt 17 Maximum DWI gradient std dev = 0.048489771 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 14.44638 # 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 -0.722228 -0.950142 -0.768128 2 6 0 0.848587 -0.805717 -0.858005 3 6 0 0.598334 0.703710 -0.698494 4 6 0 -0.738687 0.582963 -0.649477 5 1 0 -1.159948 -1.348688 -1.697340 6 1 0 1.219670 -1.086086 -1.859453 7 6 0 1.664960 1.686764 -0.446988 8 1 0 1.957933 2.208795 -1.379527 9 1 0 1.308758 2.475770 0.245740 10 6 0 2.880822 0.947266 0.157405 11 1 0 3.485797 1.651996 0.754860 12 1 0 3.535208 0.586752 -0.658589 13 6 0 2.451221 -0.244662 1.031814 14 1 0 3.330877 -0.655603 1.559383 15 1 0 1.756668 0.114517 1.816567 16 6 0 1.765991 -1.366348 0.224278 17 1 0 2.536227 -2.008702 -0.242858 18 1 0 1.203355 -2.024398 0.912875 19 6 0 -1.387896 -1.562086 0.459198 20 1 0 -1.509663 -2.652582 0.339169 21 1 0 -0.753340 -1.415279 1.355113 22 6 0 -2.758750 -0.889540 0.675512 23 1 0 -3.416045 -1.110351 -0.187261 24 1 0 -3.250768 -1.333276 1.560686 25 6 0 -2.653332 0.635700 0.861765 26 1 0 -2.085751 0.852303 1.787450 27 1 0 -3.661875 1.063070 1.005922 28 6 0 -1.959218 1.339540 -0.327654 29 1 0 -1.737856 2.393669 -0.074217 30 1 0 -2.637837 1.365952 -1.204804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579999 0.000000 3 C 2.117536 1.538324 0.000000 4 C 1.537778 2.119282 1.343357 0.000000 5 H 1.101759 2.243549 2.881247 2.237578 0.000000 6 H 2.231689 1.104177 2.221993 2.843401 2.399546 7 C 3.571424 2.654781 1.472189 2.652715 4.330987 8 H 4.187595 3.254215 2.139532 3.232346 4.741083 9 H 4.109709 3.492588 2.129901 2.928509 4.949399 10 C 4.175972 2.869493 2.449823 3.726207 5.003929 11 H 5.176688 3.949249 3.368817 4.578347 6.049821 12 H 4.527671 3.032601 2.939473 4.273906 5.183572 13 C 3.715949 2.540598 2.706763 3.699624 4.659152 14 H 4.683132 3.468150 3.796384 4.793168 5.590538 15 H 3.736185 2.970654 2.830975 3.539437 4.795328 16 C 2.710966 1.525541 2.549524 3.291911 3.500578 17 H 3.466120 2.161876 3.364552 4.196085 4.026517 18 H 2.772664 2.178775 3.225699 3.607049 3.585388 19 C 1.524441 2.703512 3.227877 2.500374 2.179027 20 H 2.178179 3.225752 4.096961 3.469953 2.443320 21 H 2.173816 2.799219 3.245680 2.830471 3.080136 22 C 2.497036 3.920661 3.961862 2.829225 2.897829 23 H 2.760385 4.327793 4.434796 3.201438 2.725274 24 H 3.458856 4.788852 4.905996 3.855819 3.871241 25 C 2.983389 4.159174 3.607265 2.439774 3.566092 26 H 3.411595 4.284601 3.661463 2.797452 4.224362 27 H 3.980176 5.225979 4.602560 3.393505 4.402709 28 C 2.639471 3.573118 2.661367 1.471623 3.121129 29 H 3.562876 4.188088 2.950164 2.146606 4.119920 30 H 3.037192 4.122082 3.341813 2.127964 3.129859 6 7 8 9 10 6 H 0.000000 7 C 3.143571 0.000000 8 H 3.410514 1.108142 0.000000 9 H 4.138429 1.108730 1.770366 0.000000 10 C 3.310840 1.546114 2.192108 2.194427 0.000000 11 H 4.412149 2.181994 2.683282 2.382709 1.104351 12 H 3.098738 2.180053 2.374568 3.056678 1.106362 13 C 3.253327 2.556456 3.475248 3.053503 1.539428 14 H 4.041157 3.505351 4.327464 3.952229 2.176530 15 H 3.904221 2.757545 3.826424 2.871173 2.170256 16 C 2.172314 3.127667 3.923096 3.869289 2.569072 17 H 2.279895 3.802268 4.406100 4.675029 3.002783 18 H 2.926858 3.979325 4.872824 4.550571 3.495056 19 C 3.521664 4.549300 5.366099 4.860225 4.960835 20 H 3.838893 5.433801 6.213784 5.852539 5.680519 21 H 3.786102 4.326478 5.288021 4.541279 4.497027 22 C 4.721493 5.240854 6.005827 5.296663 5.953743 23 H 4.928151 5.805852 6.427898 5.947396 6.633485 24 H 5.634117 6.108664 6.951380 6.084997 6.690775 25 C 5.036836 4.633056 5.363001 4.411746 5.587491 26 H 5.289902 4.444870 5.312362 4.066350 5.228089 27 H 6.054645 5.556538 6.211706 5.223102 6.598506 28 C 4.281985 3.642728 4.148025 3.507059 4.880076 29 H 4.903338 3.495401 3.923884 3.064470 4.845402 30 H 4.617511 4.380783 4.675683 4.348722 5.699693 11 12 13 14 15 11 H 0.000000 12 H 1.770600 0.000000 13 C 2.178156 2.173416 0.000000 14 H 2.448729 2.550411 1.104987 0.000000 15 H 2.545771 3.084251 1.107814 1.771260 0.000000 16 C 3.514207 2.779241 1.542671 2.176357 2.174496 17 H 3.911245 2.811970 2.178039 2.389648 3.058923 18 H 4.330172 3.837335 2.176874 2.611115 2.387002 19 C 5.845564 5.486702 4.099063 4.929395 3.813363 20 H 6.607330 6.077789 4.686836 5.376585 4.528627 21 H 5.266760 5.143419 3.426963 4.159286 2.975459 22 C 6.742408 6.600997 5.261807 6.157882 4.764361 23 H 7.493570 7.170930 6.054781 6.984162 5.680898 24 H 7.412322 7.393318 5.829019 6.616441 5.218812 25 C 6.223599 6.372746 5.182703 6.161565 4.542178 26 H 5.722578 6.135862 4.728471 5.627224 3.912718 27 H 7.176286 7.402397 6.251462 7.222101 5.560352 28 C 5.560364 5.555621 4.879531 5.960420 4.461634 29 H 5.340787 5.604609 5.072718 6.136674 4.580535 30 H 6.435914 6.245957 5.787490 6.881348 5.477814 16 17 18 19 20 16 C 0.000000 17 H 1.106390 0.000000 18 H 1.106235 1.764232 0.000000 19 C 3.168675 4.011370 2.670980 0.000000 20 H 3.521009 4.137941 2.843275 1.103818 0.000000 21 H 2.761921 3.704985 2.096486 1.107645 1.770617 22 C 4.572115 5.489326 4.128258 1.542190 2.186701 23 H 5.204652 6.019939 4.835767 2.176089 2.507967 24 H 5.191816 6.099040 4.553737 2.176218 2.502823 25 C 4.893363 5.928286 4.685378 2.567811 3.520495 26 H 4.711883 5.802601 4.456289 2.842627 3.835833 27 H 5.997897 7.029346 5.762949 3.515869 4.345417 28 C 4.637202 5.605974 4.780885 3.060226 4.072320 29 H 5.148182 6.138167 5.398555 4.006870 5.068295 30 H 5.376006 6.251765 5.543807 3.592307 4.450309 21 22 23 24 25 21 H 0.000000 22 C 2.181726 0.000000 23 H 3.092232 1.106875 0.000000 24 H 2.507216 1.105675 1.769840 0.000000 25 C 2.838992 1.540182 2.175059 2.173082 0.000000 26 H 2.665364 2.173327 3.085641 2.487055 1.107229 27 H 3.837151 2.176578 2.491562 2.493842 1.104802 28 C 3.445994 2.571846 2.853774 3.518221 1.546578 29 H 4.185731 3.519059 3.886805 4.341881 2.191943 30 H 4.223713 2.938954 2.788025 3.912730 2.191853 26 27 28 29 30 26 H 0.000000 27 H 1.771828 0.000000 28 C 2.174184 2.180344 0.000000 29 H 2.441853 2.576634 1.106534 0.000000 30 H 3.085809 2.455138 1.109330 1.773243 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7326786 0.7130325 0.6040366 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9426150724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Diene IRC PM6.chk" B after Tr= -0.000031 -0.000027 -0.000114 Rot= 1.000000 0.000000 0.000009 0.000041 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) = 0.843216171467E-02 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=8.05D-03 Max=7.72D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.32D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.04D-05 Max=5.02D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.12D-06 Max=7.47D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.01D-06 Max=1.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.90D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.83D-08 Max=2.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.48D-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 -0.000006235 0.000012962 -0.000000109 2 6 0.000009427 -0.000011686 0.000070525 3 6 0.000023189 0.000009766 0.000010043 4 6 0.000017348 0.000015077 0.000062643 5 1 0.000007107 0.000011073 0.000003048 6 1 0.000003759 -0.000003494 0.000015175 7 6 0.000046699 -0.000005384 -0.000109502 8 1 -0.000001869 -0.000010350 -0.000006460 9 1 0.000010877 -0.000001497 -0.000017279 10 6 0.000059236 -0.000016719 -0.000120734 11 1 0.000005366 -0.000008096 -0.000024485 12 1 -0.000008264 -0.000007211 -0.000001104 13 6 0.000041721 0.000089658 -0.000003622 14 1 0.000002967 0.000008407 -0.000002648 15 1 0.000017357 0.000013308 -0.000010478 16 6 -0.000068963 0.000047412 0.000168317 17 1 -0.000032765 0.000010326 0.000038514 18 1 0.000001307 0.000041296 0.000000084 19 6 -0.000081890 -0.000076707 -0.000112524 20 1 -0.000007347 0.000007424 -0.000018878 21 1 -0.000017101 -0.000018451 -0.000017504 22 6 -0.000076259 -0.000032980 -0.000117004 23 1 0.000007159 0.000011735 -0.000001820 24 1 -0.000007394 -0.000001323 -0.000027074 25 6 -0.000000568 -0.000078780 0.000046499 26 1 -0.000006781 -0.000020506 -0.000006363 27 1 0.000004354 -0.000006182 0.000007099 28 6 0.000041121 0.000024067 0.000134736 29 1 0.000004616 -0.000015324 0.000018329 30 1 0.000011825 0.000012179 0.000022578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168317 RMS 0.000043993 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 = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.066204269 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17822 NET REACTION COORDINATE UP TO THIS POINT = 14.62461 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001418 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.088036 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07960 -14.62461 2 -0.07957 -14.44638 3 -0.07954 -14.26809 4 -0.07949 -14.08975 5 -0.07944 -13.91140 6 -0.07937 -13.73304 7 -0.07930 -13.55467 8 -0.07922 -13.37629 9 -0.07913 -13.19792 10 -0.07903 -13.01954 11 -0.07891 -12.84116 12 -0.07879 -12.66279 13 -0.07866 -12.48441 14 -0.07852 -12.30603 15 -0.07836 -12.12765 16 -0.07820 -11.94927 17 -0.07802 -11.77090 18 -0.07784 -11.59252 19 -0.07764 -11.41415 20 -0.07743 -11.23577 21 -0.07721 -11.05740 22 -0.07698 -10.87902 23 -0.07673 -10.70065 24 -0.07647 -10.52228 25 -0.07620 -10.34391 26 -0.07592 -10.16554 27 -0.07562 -9.98718 28 -0.07530 -9.80881 29 -0.07498 -9.63044 30 -0.07463 -9.45208 31 -0.07427 -9.27371 32 -0.07389 -9.09534 33 -0.07349 -8.91697 34 -0.07307 -8.73860 35 -0.07264 -8.56024 36 -0.07218 -8.38187 37 -0.07170 -8.20349 38 -0.07120 -8.02512 39 -0.07068 -7.84675 40 -0.07014 -7.66838 41 -0.06957 -7.49001 42 -0.06898 -7.31163 43 -0.06836 -7.13326 44 -0.06772 -6.95489 45 -0.06705 -6.77651 46 -0.06635 -6.59814 47 -0.06563 -6.41977 48 -0.06488 -6.24140 49 -0.06409 -6.06304 50 -0.06328 -5.88468 51 -0.06243 -5.70632 52 -0.06154 -5.52796 53 -0.06062 -5.34962 54 -0.05965 -5.17128 55 -0.05862 -4.99296 56 -0.05754 -4.81468 57 -0.05639 -4.63644 58 -0.05514 -4.45825 59 -0.05376 -4.28011 60 -0.05222 -4.10198 61 -0.05048 -3.92379 62 -0.04850 -3.74556 63 -0.04629 -3.56727 64 -0.04385 -3.38895 65 -0.04121 -3.21061 66 -0.03838 -3.03225 67 -0.03541 -2.85389 68 -0.03233 -2.67553 69 -0.02918 -2.49716 70 -0.02600 -2.31879 71 -0.02282 -2.14043 72 -0.01968 -1.96206 73 -0.01663 -1.78369 74 -0.01372 -1.60532 75 -0.01097 -1.42695 76 -0.00845 -1.24858 77 -0.00620 -1.07021 78 -0.00426 -0.89184 79 -0.00267 -0.71347 80 -0.00146 -0.53511 81 -0.00062 -0.35675 82 -0.00015 -0.17840 83 0.00000 0.00000 84 -0.00013 0.17839 85 -0.00048 0.35673 86 -0.00099 0.53508 87 -0.00163 0.71342 88 -0.00233 0.89176 89 -0.00307 1.07010 90 -0.00384 1.24842 91 -0.00460 1.42675 92 -0.00535 1.60507 93 -0.00609 1.78339 94 -0.00681 1.96172 95 -0.00751 2.14005 96 -0.00819 2.31839 97 -0.00886 2.49674 98 -0.00951 2.67510 99 -0.01014 2.85346 100 -0.01075 3.03183 101 -0.01135 3.21020 102 -0.01193 3.38857 103 -0.01249 3.56695 104 -0.01304 3.74532 105 -0.01357 3.92370 106 -0.01408 4.10208 107 -0.01458 4.28046 108 -0.01506 4.45884 109 -0.01552 4.63722 110 -0.01596 4.81560 111 -0.01639 4.99398 112 -0.01680 5.17236 113 -0.01720 5.35074 114 -0.01757 5.52912 115 -0.01793 5.70750 116 -0.01827 5.88588 117 -0.01859 6.06426 118 -0.01890 6.24264 119 -0.01919 6.42102 120 -0.01946 6.59940 121 -0.01971 6.77777 122 -0.01995 6.95615 123 -0.02017 7.13452 124 -0.02038 7.31289 125 -0.02057 7.49125 126 -0.02074 7.66962 127 -0.02090 7.84797 128 -0.02104 8.02632 129 -0.02117 8.20466 130 -0.02129 8.38299 131 -0.02139 8.56131 132 -0.02148 8.73962 133 -0.02157 8.91791 134 -0.02164 9.09619 135 -0.02171 9.27447 136 -0.02177 9.45276 137 -0.02182 9.63106 138 -0.02187 9.80937 139 -0.02191 9.98771 140 -0.02195 10.16607 141 -0.02198 10.34443 142 -0.02201 10.52281 143 -0.02204 10.70118 -------------------------------------------------------------------------- Total number of points: 142 Total number of gradient calculations: 143 Total number of Hessian calculations: 143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722228 -0.950142 -0.768128 2 6 0 0.848587 -0.805717 -0.858005 3 6 0 0.598334 0.703710 -0.698494 4 6 0 -0.738687 0.582963 -0.649477 5 1 0 -1.159948 -1.348688 -1.697340 6 1 0 1.219670 -1.086086 -1.859453 7 6 0 1.664960 1.686764 -0.446988 8 1 0 1.957933 2.208795 -1.379527 9 1 0 1.308758 2.475770 0.245740 10 6 0 2.880822 0.947266 0.157405 11 1 0 3.485797 1.651996 0.754860 12 1 0 3.535208 0.586752 -0.658589 13 6 0 2.451221 -0.244662 1.031814 14 1 0 3.330877 -0.655603 1.559383 15 1 0 1.756668 0.114517 1.816567 16 6 0 1.765991 -1.366348 0.224278 17 1 0 2.536227 -2.008702 -0.242858 18 1 0 1.203355 -2.024398 0.912875 19 6 0 -1.387896 -1.562086 0.459198 20 1 0 -1.509663 -2.652582 0.339169 21 1 0 -0.753340 -1.415279 1.355113 22 6 0 -2.758750 -0.889540 0.675512 23 1 0 -3.416045 -1.110351 -0.187261 24 1 0 -3.250768 -1.333276 1.560686 25 6 0 -2.653332 0.635700 0.861765 26 1 0 -2.085751 0.852303 1.787450 27 1 0 -3.661875 1.063070 1.005922 28 6 0 -1.959218 1.339540 -0.327654 29 1 0 -1.737856 2.393669 -0.074217 30 1 0 -2.637837 1.365952 -1.204804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579999 0.000000 3 C 2.117536 1.538324 0.000000 4 C 1.537778 2.119282 1.343357 0.000000 5 H 1.101759 2.243549 2.881247 2.237578 0.000000 6 H 2.231689 1.104177 2.221993 2.843401 2.399546 7 C 3.571424 2.654781 1.472189 2.652715 4.330987 8 H 4.187595 3.254215 2.139532 3.232346 4.741083 9 H 4.109709 3.492588 2.129901 2.928509 4.949399 10 C 4.175972 2.869493 2.449823 3.726207 5.003929 11 H 5.176688 3.949249 3.368817 4.578347 6.049821 12 H 4.527671 3.032601 2.939473 4.273906 5.183572 13 C 3.715949 2.540598 2.706763 3.699624 4.659152 14 H 4.683132 3.468150 3.796384 4.793168 5.590538 15 H 3.736185 2.970654 2.830975 3.539437 4.795328 16 C 2.710966 1.525541 2.549524 3.291911 3.500578 17 H 3.466120 2.161876 3.364552 4.196085 4.026517 18 H 2.772664 2.178775 3.225699 3.607049 3.585388 19 C 1.524441 2.703512 3.227877 2.500374 2.179027 20 H 2.178179 3.225752 4.096961 3.469953 2.443320 21 H 2.173816 2.799219 3.245680 2.830471 3.080136 22 C 2.497036 3.920661 3.961862 2.829225 2.897829 23 H 2.760385 4.327793 4.434796 3.201438 2.725274 24 H 3.458856 4.788852 4.905996 3.855819 3.871241 25 C 2.983389 4.159174 3.607265 2.439774 3.566092 26 H 3.411595 4.284601 3.661463 2.797452 4.224362 27 H 3.980176 5.225979 4.602560 3.393505 4.402709 28 C 2.639471 3.573118 2.661367 1.471623 3.121129 29 H 3.562876 4.188088 2.950164 2.146606 4.119920 30 H 3.037192 4.122082 3.341813 2.127964 3.129859 6 7 8 9 10 6 H 0.000000 7 C 3.143571 0.000000 8 H 3.410514 1.108142 0.000000 9 H 4.138429 1.108730 1.770366 0.000000 10 C 3.310840 1.546114 2.192108 2.194427 0.000000 11 H 4.412149 2.181994 2.683282 2.382709 1.104351 12 H 3.098738 2.180053 2.374568 3.056678 1.106362 13 C 3.253327 2.556456 3.475248 3.053503 1.539428 14 H 4.041157 3.505351 4.327464 3.952229 2.176530 15 H 3.904221 2.757545 3.826424 2.871173 2.170256 16 C 2.172314 3.127667 3.923096 3.869289 2.569072 17 H 2.279895 3.802268 4.406100 4.675029 3.002783 18 H 2.926858 3.979325 4.872824 4.550571 3.495056 19 C 3.521664 4.549300 5.366099 4.860225 4.960835 20 H 3.838893 5.433801 6.213784 5.852539 5.680519 21 H 3.786102 4.326478 5.288021 4.541279 4.497027 22 C 4.721493 5.240854 6.005827 5.296663 5.953743 23 H 4.928151 5.805852 6.427898 5.947396 6.633485 24 H 5.634117 6.108664 6.951380 6.084997 6.690775 25 C 5.036836 4.633056 5.363001 4.411746 5.587491 26 H 5.289902 4.444870 5.312362 4.066350 5.228089 27 H 6.054645 5.556538 6.211706 5.223102 6.598506 28 C 4.281985 3.642728 4.148025 3.507059 4.880076 29 H 4.903338 3.495401 3.923884 3.064470 4.845402 30 H 4.617511 4.380783 4.675683 4.348722 5.699693 11 12 13 14 15 11 H 0.000000 12 H 1.770600 0.000000 13 C 2.178156 2.173416 0.000000 14 H 2.448729 2.550411 1.104987 0.000000 15 H 2.545771 3.084251 1.107814 1.771260 0.000000 16 C 3.514207 2.779241 1.542671 2.176357 2.174496 17 H 3.911245 2.811970 2.178039 2.389648 3.058923 18 H 4.330172 3.837335 2.176874 2.611115 2.387002 19 C 5.845564 5.486702 4.099063 4.929395 3.813363 20 H 6.607330 6.077789 4.686836 5.376585 4.528627 21 H 5.266760 5.143419 3.426963 4.159286 2.975459 22 C 6.742408 6.600997 5.261807 6.157882 4.764361 23 H 7.493570 7.170930 6.054781 6.984162 5.680898 24 H 7.412322 7.393318 5.829019 6.616441 5.218812 25 C 6.223599 6.372746 5.182703 6.161565 4.542178 26 H 5.722578 6.135862 4.728471 5.627224 3.912718 27 H 7.176286 7.402397 6.251462 7.222101 5.560352 28 C 5.560364 5.555621 4.879531 5.960420 4.461634 29 H 5.340787 5.604609 5.072718 6.136674 4.580535 30 H 6.435914 6.245957 5.787490 6.881348 5.477814 16 17 18 19 20 16 C 0.000000 17 H 1.106390 0.000000 18 H 1.106235 1.764232 0.000000 19 C 3.168675 4.011370 2.670980 0.000000 20 H 3.521009 4.137941 2.843275 1.103818 0.000000 21 H 2.761921 3.704985 2.096486 1.107645 1.770617 22 C 4.572115 5.489326 4.128258 1.542190 2.186701 23 H 5.204652 6.019939 4.835767 2.176089 2.507967 24 H 5.191816 6.099040 4.553737 2.176218 2.502823 25 C 4.893363 5.928286 4.685378 2.567811 3.520495 26 H 4.711883 5.802601 4.456289 2.842627 3.835833 27 H 5.997897 7.029346 5.762949 3.515869 4.345417 28 C 4.637202 5.605974 4.780885 3.060226 4.072320 29 H 5.148182 6.138167 5.398555 4.006870 5.068295 30 H 5.376006 6.251765 5.543807 3.592307 4.450309 21 22 23 24 25 21 H 0.000000 22 C 2.181726 0.000000 23 H 3.092232 1.106875 0.000000 24 H 2.507216 1.105675 1.769840 0.000000 25 C 2.838992 1.540182 2.175059 2.173082 0.000000 26 H 2.665364 2.173327 3.085641 2.487055 1.107229 27 H 3.837151 2.176578 2.491562 2.493842 1.104802 28 C 3.445994 2.571846 2.853774 3.518221 1.546578 29 H 4.185731 3.519059 3.886805 4.341881 2.191943 30 H 4.223713 2.938954 2.788025 3.912730 2.191853 26 27 28 29 30 26 H 0.000000 27 H 1.771828 0.000000 28 C 2.174184 2.180344 0.000000 29 H 2.441853 2.576634 1.106534 0.000000 30 H 3.085809 2.455138 1.109330 1.773243 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7326786 0.7130325 0.6040366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.11738 -1.05418 -1.00487 -0.96513 -0.93211 Alpha occ. eigenvalues -- -0.85988 -0.81605 -0.79870 -0.73475 -0.70515 Alpha occ. eigenvalues -- -0.68586 -0.60606 -0.60106 -0.58933 -0.56086 Alpha occ. eigenvalues -- -0.54475 -0.52377 -0.51697 -0.51051 -0.50740 Alpha occ. eigenvalues -- -0.47438 -0.46753 -0.46104 -0.45166 -0.43989 Alpha occ. eigenvalues -- -0.43574 -0.42678 -0.41780 -0.40704 -0.40122 Alpha occ. eigenvalues -- -0.38788 -0.37115 -0.32117 Alpha virt. eigenvalues -- 0.05827 0.13398 0.13710 0.15145 0.15696 Alpha virt. eigenvalues -- 0.15942 0.16236 0.16584 0.16964 0.17730 Alpha virt. eigenvalues -- 0.17968 0.18469 0.19262 0.19911 0.21076 Alpha virt. eigenvalues -- 0.21261 0.21433 0.21762 0.22360 0.22557 Alpha virt. eigenvalues -- 0.22623 0.22910 0.23150 0.23420 0.23847 Alpha virt. eigenvalues -- 0.23918 0.24165 0.24189 0.24296 0.24404 Alpha virt. eigenvalues -- 0.24606 0.25127 0.25369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061243 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873657 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258526 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859716 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.239675 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868902 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245054 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879683 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865190 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.265997 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872750 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866008 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.264472 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.874326 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859542 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.248790 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869341 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877361 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.239893 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867519 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878328 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.253032 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.864233 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857793 Mulliken charges: 1 1 C -0.117881 2 C -0.115220 3 C -0.045256 4 C -0.061243 5 H 0.126372 6 H 0.126343 7 C -0.258526 8 H 0.141067 9 H 0.140284 10 C -0.239675 11 H 0.121950 12 H 0.131098 13 C -0.245054 14 H 0.120317 15 H 0.134810 16 C -0.265997 17 H 0.127250 18 H 0.133992 19 C -0.264472 20 H 0.125674 21 H 0.140458 22 C -0.248790 23 H 0.130659 24 H 0.122639 25 C -0.239893 26 H 0.132481 27 H 0.121672 28 C -0.253032 29 H 0.135767 30 H 0.142207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008491 2 C 0.011123 3 C -0.045256 4 C -0.061243 7 C 0.022826 10 C 0.013373 13 C 0.010072 16 C -0.004754 19 C 0.001660 22 C 0.004507 25 C 0.014259 28 C 0.024941 APT charges: 1 1 C -0.117881 2 C -0.115220 3 C -0.045256 4 C -0.061243 5 H 0.126372 6 H 0.126343 7 C -0.258526 8 H 0.141067 9 H 0.140284 10 C -0.239675 11 H 0.121950 12 H 0.131098 13 C -0.245054 14 H 0.120317 15 H 0.134810 16 C -0.265997 17 H 0.127250 18 H 0.133992 19 C -0.264472 20 H 0.125674 21 H 0.140458 22 C -0.248790 23 H 0.130659 24 H 0.122639 25 C -0.239893 26 H 0.132481 27 H 0.121672 28 C -0.253032 29 H 0.135767 30 H 0.142207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008491 2 C 0.011123 3 C -0.045256 4 C -0.061243 7 C 0.022826 10 C 0.013373 13 C 0.010072 16 C -0.004754 19 C 0.001660 22 C 0.004507 25 C 0.014259 28 C 0.024941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= 0.0330 Z= 0.6044 Tot= 0.6055 N-N= 4.199426150724D+02 E-N=-7.559649540844D+02 KE=-4.370727455870D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.404 1.914 55.065 -1.337 0.506 46.967 This type of calculation cannot be archived. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 11:36:28 2018.