Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9384. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Wor k\hnt14_IRCfuturetsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.25364 -0.48114 1.2611 C 1.43779 -1.56091 0.47359 C 1.20989 -0.99122 -0.89142 C 0.85996 0.39782 -0.831 C 1.99184 1.33014 -0.6167 C 2.9403 0.60123 0.38894 H 1.56316 0.02298 1.96283 H 2.00001 -2.50879 0.41569 H 2.53679 1.56404 -1.54899 H 3.41013 1.3486 1.05097 C -2.70842 1.11776 0.42935 C -1.25342 1.53252 0.15091 C -0.51007 0.46437 -0.58213 C -1.08516 -0.7496 -0.98816 C -2.30997 -1.27564 -0.30768 C -2.79156 -0.36202 0.833 H -3.137 1.75489 1.22343 H -1.22983 2.47319 -0.43473 H -3.12268 -1.40328 -1.05314 H -2.17109 -0.53424 1.73356 H 0.50536 -1.7841 1.02123 H 3.02083 -0.98448 1.87348 H 3.75774 0.12641 -0.18478 H 1.64413 2.29372 -0.20396 H -0.73325 1.75476 1.10541 H -3.32423 1.29036 -0.47424 H -3.82745 -0.62339 1.11368 H -2.10286 -2.29201 0.08689 H -0.81293 -1.25759 -1.90859 H 1.81421 -1.38092 -1.69758 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 2.253638 -0.481136 1.261101 2 6 0 1.437794 -1.560912 0.473589 3 6 0 1.209894 -0.991220 -0.891420 4 6 0 0.859957 0.397817 -0.830997 5 6 0 1.991843 1.330144 -0.616698 6 6 0 2.940302 0.601231 0.388937 7 1 0 1.563158 0.022978 1.962833 8 1 0 2.000008 -2.508792 0.415691 9 1 0 2.536787 1.564044 -1.548987 10 1 0 3.410125 1.348603 1.050974 11 6 0 -2.708423 1.117757 0.429351 12 6 0 -1.253422 1.532518 0.150905 13 6 0 -0.510068 0.464366 -0.582129 14 6 0 -1.085157 -0.749597 -0.988155 15 6 0 -2.309973 -1.275636 -0.307682 16 6 0 -2.791556 -0.362024 0.833004 17 1 0 -3.137001 1.754885 1.223425 18 1 0 -1.229834 2.473189 -0.434729 19 1 0 -3.122680 -1.403281 -1.053139 20 1 0 -2.171090 -0.534238 1.733556 21 1 0 0.505364 -1.784101 1.021229 22 1 0 3.020828 -0.984479 1.873480 23 1 0 3.757741 0.126410 -0.184781 24 1 0 1.644126 2.293716 -0.203956 25 1 0 -0.733250 1.754762 1.105406 26 1 0 -3.324233 1.290361 -0.474244 27 1 0 -3.827452 -0.623386 1.113684 28 1 0 -2.102856 -2.292007 0.086885 29 1 0 -0.812929 -1.257592 -1.908591 30 1 0 1.814208 -1.380918 -1.697575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565788 0.000000 3 C 2.446004 1.496575 0.000000 4 C 2.663039 2.423316 1.433712 0.000000 5 C 2.622099 3.139092 2.464883 1.482000 0.000000 6 C 1.550386 2.634304 2.677597 2.420217 1.562751 7 H 1.106039 2.177676 3.049615 2.905251 2.923428 8 H 2.211433 1.103591 2.153101 3.361893 3.975339 9 H 3.487052 3.881230 2.953373 2.165030 1.104914 10 H 2.174755 3.562126 3.753489 3.308952 2.189291 11 C 5.279234 4.936430 4.641705 3.852288 4.819941 12 C 4.193663 4.112916 3.677448 2.591920 3.340945 13 C 3.453917 3.001742 2.274348 1.394035 2.647702 14 C 4.034697 3.026584 2.309762 2.263786 3.732457 15 C 4.890691 3.838948 3.579261 3.622535 5.038968 16 C 5.064725 4.410659 4.402400 4.084092 5.276929 17 H 5.836112 5.699606 5.559601 4.694460 5.465482 18 H 4.872212 4.920899 4.261804 2.971771 3.423283 19 H 5.925441 4.811826 4.355129 4.376608 5.815534 20 H 4.450197 3.957982 4.304693 4.078346 5.131240 21 H 2.193563 1.104151 2.187064 2.883963 3.819810 22 H 1.103151 2.190426 3.305178 3.727506 3.552081 23 H 2.173019 2.943240 2.870533 2.981343 2.180349 24 H 3.196514 3.919158 3.384076 2.145352 1.104416 25 H 3.734298 4.013268 3.911974 2.851187 3.251473 26 H 6.104283 5.630723 5.092932 4.293175 5.318133 27 H 6.084540 5.386232 5.434206 5.176528 6.377672 28 H 4.861798 3.635965 3.690994 4.105596 5.511948 29 H 4.478132 3.291282 2.279782 2.588462 4.028909 30 H 3.123535 2.210891 1.080253 2.196691 2.923988 6 7 8 9 10 6 C 0.000000 7 H 2.169804 0.000000 8 H 3.249171 2.999057 0.000000 9 H 2.201223 3.956731 4.553689 0.000000 10 H 1.103445 2.449501 4.155901 2.751169 0.000000 11 C 5.672436 4.668674 5.943178 5.623631 6.154375 12 C 4.302473 3.673543 5.194911 4.154072 4.753169 13 C 3.587026 3.312087 4.016938 3.380448 4.337835 14 C 4.463792 4.039650 3.818873 4.334276 5.363586 15 C 5.619012 4.673626 4.540912 5.752887 6.438330 16 C 5.829172 4.515338 5.267053 6.146125 6.436972 17 H 6.241867 5.063370 6.724599 6.317797 6.561986 18 H 4.644641 4.421837 5.997935 4.031817 5.000123 19 H 6.546557 5.752163 5.442568 6.409403 7.394437 20 H 5.405887 3.782548 4.799343 6.110809 5.929669 21 H 3.466774 2.295883 1.767997 4.684310 4.272278 22 H 2.173667 1.774191 2.343235 4.294478 2.504264 23 H 1.105809 3.072318 3.224047 2.327784 1.772479 24 H 2.212713 3.139710 4.855378 1.771545 2.363650 25 H 3.916497 3.001291 5.111193 4.216078 4.163590 26 H 6.361162 5.606442 6.600992 5.965026 6.905162 27 H 6.915739 5.495227 6.164515 7.237279 7.501679 28 H 5.821985 4.724193 4.121723 6.250719 6.676561 29 H 4.777091 4.719489 3.857513 4.394490 5.778015 30 H 3.090394 3.928427 2.402606 3.035951 4.189482 11 12 13 14 15 11 C 0.000000 12 C 1.538371 0.000000 13 C 2.506547 1.493607 0.000000 14 C 2.851548 2.556134 1.403314 0.000000 15 C 2.535806 3.035182 2.518449 1.496641 0.000000 16 C 1.536099 2.533852 2.809041 2.525595 1.538757 17 H 1.104611 2.178902 3.438930 3.920916 3.494613 18 H 2.184046 1.108326 2.138962 3.273158 3.903400 19 H 2.953814 3.682766 3.245874 2.140800 1.110177 20 H 2.172272 2.760141 3.019702 2.938255 2.176146 21 H 4.370300 3.853668 2.942357 2.763617 3.154467 22 H 6.271301 5.250881 4.538325 5.010313 5.767121 23 H 6.570480 5.215513 4.299569 4.986628 6.228803 24 H 4.552872 3.016808 2.851331 4.162416 5.327845 25 H 2.182690 1.109524 2.136049 3.283085 3.696780 26 H 1.107022 2.176628 2.934865 3.072295 2.764201 27 H 2.179935 3.492921 3.881240 3.457432 2.179095 28 H 3.480012 3.918243 3.253021 2.137861 1.109771 29 H 3.834208 3.495751 2.194622 1.085988 2.191889 30 H 5.587610 4.616854 3.170418 3.050928 4.353361 16 17 18 19 20 16 C 0.000000 17 H 2.180152 0.000000 18 H 3.476285 2.627303 0.000000 19 H 2.179769 3.893194 4.358018 0.000000 20 H 1.107082 2.536395 3.825185 3.070249 0.000000 21 H 3.595471 5.082532 4.822369 4.196514 3.038581 22 H 5.937495 6.770934 5.945706 6.817858 5.213282 23 H 6.645882 7.223049 5.517767 7.101704 6.266379 24 H 5.272904 5.018658 2.888791 6.091908 5.129050 25 H 2.965065 2.406646 1.770522 4.510203 2.775154 26 H 2.173251 1.770005 2.405650 2.762508 3.087601 27 H 1.104614 2.478899 4.328277 2.408332 1.770797 28 H 2.180788 4.328801 4.872509 1.769048 2.409550 29 H 3.497621 4.928068 4.032965 2.467382 3.953869 30 H 5.353040 6.548280 5.071007 4.978821 5.326549 21 22 23 24 25 21 H 0.000000 22 H 2.773677 0.000000 23 H 3.960110 2.452255 0.000000 24 H 4.407545 4.117962 3.027367 0.000000 25 H 3.750307 4.710253 4.948243 2.767095 0.000000 26 H 5.133670 7.137682 7.182822 5.075861 3.069879 27 H 4.486547 6.899755 7.731970 6.339071 3.902530 28 H 2.816696 5.581549 6.345797 5.929023 4.391986 29 H 3.255603 5.392249 5.077205 4.642703 4.262019 30 H 3.044261 3.790189 2.887543 3.970234 4.917188 26 27 28 29 30 26 H 0.000000 27 H 2.537158 0.000000 28 H 3.826224 2.610142 0.000000 29 H 3.854356 4.315520 2.591496 0.000000 30 H 5.919109 6.348650 4.399747 2.638482 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334579 0.6665221 0.5961135 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.258758622664 -0.909215272672 2.383135515908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.717036895506 -2.949696197535 0.894953509547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.286368309822 -1.873134337439 -1.684539669377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.625083216058 0.751765181006 -1.570356747250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.764037769705 2.513607877301 -1.165390326698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.556365527976 1.136161932601 0.734984412946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.953940522429 0.043422127081 3.709216814590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.779467383580 -4.740929804374 0.785542145905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.793832687465 2.955614819783 -2.927161213400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.444202328907 2.548490331988 1.986053032783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -5.118177722009 2.112254613116 0.811355804881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.368624308934 2.896039313718 0.285169122083 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -0.963888829149 0.877524565424 -1.100064384011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -2.050649541184 -1.416533040033 -1.867342326842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -4.365216344360 -2.410602685250 -0.581434716019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -5.275276324614 -0.684126213532 1.574149427598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -5.928072768588 3.316252044709 2.311938194126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -2.324049448911 4.673649884865 -0.821518752023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -5.901010000639 -2.651816777482 -1.990144289861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.102765509847 -1.009563509781 3.275946076021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 0.954999557420 -3.371462283407 1.929843128961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 5.708537614553 -1.860395693577 3.540364115439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 7.101101368316 0.238880280458 -0.349185484561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 3.106947867957 4.334495066618 -0.385420983159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 -1.385641686938 3.316019608395 2.088914605649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 -6.281889971901 2.438428902556 -0.896191280164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -7.232836066765 -1.178028815075 2.104557758577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -3.973821936895 -4.331265524657 0.164188855056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -1.536213175481 -2.376504466908 -3.606714289690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 3.428356268090 -2.609556831972 -3.207951840033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5500919653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.903656782620E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.04D-04 Max=4.91D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.66D-05 Max=1.24D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.66D-05 Max=2.37D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.17D-07 Max=1.59D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 86 RMS=1.68D-07 Max=2.83D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=2.98D-08 Max=3.54D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=4.25D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58097 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44500 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22493 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97994 -0.96040 -0.93603 1 1 C 1S 0.22596 -0.24017 -0.28927 -0.15635 -0.20084 2 1PX -0.02443 0.00454 -0.04300 0.04067 0.06524 3 1PY 0.00660 -0.01371 -0.04046 0.08409 0.12088 4 1PZ -0.06428 0.05770 0.02020 0.00568 -0.00674 5 2 C 1S 0.24955 -0.20413 -0.07593 -0.29623 -0.37110 6 1PX -0.00062 -0.03045 -0.06990 -0.00396 -0.01679 7 1PY 0.07648 -0.05906 -0.01768 -0.00459 -0.00349 8 1PZ -0.03819 0.01396 -0.07234 0.00420 -0.01559 9 3 C 1S 0.30412 -0.17939 0.16211 -0.14598 -0.12273 10 1PX -0.02601 -0.04137 -0.09916 -0.00624 -0.02328 11 1PY 0.09177 -0.03802 0.07813 0.08129 0.09531 12 1PZ 0.06979 -0.05617 -0.03426 -0.06781 -0.10103 13 4 C 1S 0.37938 -0.15807 0.26377 0.15767 0.12729 14 1PX -0.02868 -0.11356 -0.18334 0.00610 0.09160 15 1PY -0.06337 0.02076 -0.09177 0.13998 0.09664 16 1PZ 0.04878 -0.02196 -0.01796 0.01875 -0.01755 17 5 C 1S 0.23465 -0.22489 -0.14104 0.28476 0.37254 18 1PX -0.03553 -0.00936 -0.09866 -0.02709 0.02222 19 1PY -0.07633 0.06265 -0.00046 0.00473 -0.00481 20 1PZ 0.02503 -0.02899 -0.06073 0.00249 0.00397 21 6 C 1S 0.21689 -0.25332 -0.33129 0.10214 0.19584 22 1PX -0.06266 0.05248 0.01338 -0.01824 -0.01422 23 1PY -0.02471 0.02298 0.01911 0.07841 0.10591 24 1PZ -0.01590 0.01190 -0.02659 -0.06189 -0.09024 25 7 H 1S 0.09737 -0.09702 -0.12081 -0.06020 -0.08635 26 8 H 1S 0.08614 -0.07814 -0.04349 -0.13451 -0.17211 27 9 H 1S 0.08395 -0.08717 -0.06227 0.12156 0.17249 28 10 H 1S 0.07709 -0.09624 -0.15138 0.05124 0.09565 29 11 C 1S 0.17305 0.33458 -0.26448 0.18696 -0.19520 30 1PX 0.04347 0.04855 0.01880 0.08143 -0.06080 31 1PY -0.03398 -0.06213 0.04304 0.08860 -0.07699 32 1PZ -0.00956 -0.00536 -0.02683 -0.01333 0.00651 33 12 C 1S 0.21100 0.26228 -0.04042 0.37540 -0.27364 34 1PX 0.00971 -0.06684 0.10799 0.00829 0.04042 35 1PY -0.06556 -0.06001 -0.03347 0.00796 -0.01113 36 1PZ -0.02173 -0.00095 -0.05911 -0.00873 -0.01330 37 13 C 1S 0.36349 0.14842 0.34919 0.16522 -0.04461 38 1PX 0.04513 -0.13661 0.09933 0.02350 0.04488 39 1PY -0.06000 0.00329 -0.10940 0.16704 -0.07658 40 1PZ -0.00100 0.03092 -0.07523 0.05575 -0.05689 41 14 C 1S 0.27680 0.19767 0.25832 -0.20614 0.15639 42 1PX 0.04001 -0.08246 0.12813 0.07652 -0.08055 43 1PY 0.07070 0.02884 0.08910 0.09648 -0.05879 44 1PZ 0.04777 0.05765 -0.01758 -0.01898 0.00993 45 15 C 1S 0.18352 0.29850 -0.09045 -0.35214 0.30883 46 1PX 0.03714 0.00804 0.08241 -0.02124 0.00597 47 1PY 0.05040 0.07414 -0.01924 0.01030 -0.01096 48 1PZ 0.00631 0.03109 -0.07294 0.00665 -0.00704 49 16 C 1S 0.17327 0.34086 -0.27874 -0.14035 0.10972 50 1PX 0.03247 0.03575 0.01543 -0.00828 0.00618 51 1PY 0.01643 0.03456 -0.04087 0.11810 -0.11572 52 1PZ -0.03935 -0.06272 0.00894 0.04752 -0.04418 53 17 H 1S 0.06092 0.12682 -0.12176 0.09090 -0.09727 54 18 H 1S 0.07830 0.09443 -0.01550 0.17679 -0.12284 55 19 H 1S 0.06809 0.11994 -0.04532 -0.15353 0.13992 56 20 H 1S 0.07513 0.13960 -0.11471 -0.05478 0.03980 57 21 H 1S 0.10511 -0.06735 -0.01976 -0.13555 -0.16119 58 22 H 1S 0.07984 -0.09224 -0.13397 -0.07557 -0.09934 59 23 H 1S 0.08937 -0.10713 -0.14346 0.03771 0.08317 60 24 H 1S 0.09034 -0.07845 -0.05918 0.14102 0.16105 61 25 H 1S 0.08822 0.09632 -0.02314 0.16905 -0.11882 62 26 H 1S 0.07136 0.13945 -0.11036 0.07268 -0.07775 63 27 H 1S 0.06023 0.13041 -0.12890 -0.06836 0.05571 64 28 H 1S 0.06908 0.10937 -0.03705 -0.16611 0.14250 65 29 H 1S 0.10611 0.05256 0.12555 -0.10257 0.07124 66 30 H 1S 0.09997 -0.06974 0.04673 -0.05964 -0.04353 6 7 8 9 10 O O O O O Eigenvalues -- -0.87950 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S -0.29779 -0.15774 -0.19098 -0.10571 0.27517 2 1PX -0.08248 -0.09864 0.05930 0.10635 -0.00793 3 1PY -0.07078 -0.11622 0.05516 0.12303 0.03345 4 1PZ -0.05524 -0.04026 -0.08971 -0.09337 0.11839 5 2 C 1S 0.11805 0.26868 -0.02001 -0.14872 -0.24011 6 1PX -0.05360 -0.02208 -0.02442 0.00195 0.06549 7 1PY -0.01719 -0.08851 -0.02779 0.05852 0.17202 8 1PZ -0.13692 -0.01554 -0.15601 -0.20030 0.05180 9 3 C 1S 0.32584 0.00718 0.23503 0.31717 0.06753 10 1PX 0.04173 0.07994 0.03232 0.07001 0.00544 11 1PY 0.04408 -0.12274 -0.07118 0.02443 0.19541 12 1PZ 0.00951 0.07880 -0.05566 -0.07175 -0.09739 13 4 C 1S 0.22135 -0.09845 -0.17403 0.02634 0.24648 14 1PX 0.14574 0.14941 0.11619 0.00815 0.11635 15 1PY -0.07024 0.12900 -0.16244 -0.19352 -0.03368 16 1PZ -0.02450 0.02258 -0.06605 -0.00393 -0.03067 17 5 C 1S 0.14420 0.24738 -0.02106 -0.27367 -0.04459 18 1PX -0.08015 -0.01805 0.16089 0.05928 -0.18697 19 1PY -0.03687 0.07410 -0.02525 -0.14033 -0.10112 20 1PZ -0.08236 -0.04985 0.02517 0.06613 -0.06740 21 6 C 1S -0.25163 -0.17013 0.20066 0.22265 -0.20839 22 1PX -0.04741 -0.05616 0.08133 0.10688 -0.13048 23 1PY 0.04846 0.07603 0.04385 -0.05587 -0.13283 24 1PZ -0.12280 -0.11867 -0.06096 0.03524 0.09471 25 7 H 1S -0.14429 -0.07871 -0.12896 -0.08958 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86744 57 21 H 1S 0.00000 0.85930 58 22 H 1S 0.00000 0.00000 0.87945 59 23 H 1S 0.00000 0.00000 0.00000 0.87117 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86371 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.85862 62 26 H 1S 0.00000 0.86701 63 27 H 1S 0.00000 0.00000 0.87831 64 28 H 1S 0.00000 0.00000 0.00000 0.86001 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85375 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87511 Gross orbital populations: 1 1 1 C 1S 1.09497 2 1PX 1.08412 3 1PY 1.02491 4 1PZ 1.04595 5 2 C 1S 1.08655 6 1PX 1.09763 7 1PY 1.04506 8 1PZ 1.01010 9 3 C 1S 1.13358 10 1PX 1.03944 11 1PY 1.01456 12 1PZ 0.99612 13 4 C 1S 1.09570 14 1PX 0.94970 15 1PY 0.97653 16 1PZ 1.03952 17 5 C 1S 1.08260 18 1PX 1.03151 19 1PY 1.05712 20 1PZ 1.07966 21 6 C 1S 1.09381 22 1PX 1.04757 23 1PY 1.04920 24 1PZ 1.05254 25 7 H 1S 0.86935 26 8 H 1S 0.87359 27 9 H 1S 0.85933 28 10 H 1S 0.87885 29 11 C 1S 1.08600 30 1PX 1.01624 31 1PY 1.01251 32 1PZ 1.12991 33 12 C 1S 1.08137 34 1PX 1.01039 35 1PY 1.06138 36 1PZ 1.11357 37 13 C 1S 1.09138 38 1PX 0.96138 39 1PY 0.95680 40 1PZ 0.99380 41 14 C 1S 1.12885 42 1PX 0.95480 43 1PY 0.97807 44 1PZ 1.06161 45 15 C 1S 1.08423 46 1PX 1.05749 47 1PY 1.07309 48 1PZ 1.06298 49 16 C 1S 1.08597 50 1PX 1.11753 51 1PY 0.98753 52 1PZ 1.05151 53 17 H 1S 0.87739 54 18 H 1S 0.85969 55 19 H 1S 0.86105 56 20 H 1S 0.86744 57 21 H 1S 0.85930 58 22 H 1S 0.87945 59 23 H 1S 0.87117 60 24 H 1S 0.86371 61 25 H 1S 0.85862 62 26 H 1S 0.86701 63 27 H 1S 0.87831 64 28 H 1S 0.86001 65 29 H 1S 0.85375 66 30 H 1S 0.87511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.239344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 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8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.003364 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.123341 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.277784 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.242547 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859688 19 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.861052 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867443 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859299 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879450 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871173 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863707 25 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 H 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 H 0.858624 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867015 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878313 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.860011 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.853750 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875109 Mulliken charges: 1 1 C -0.249957 2 C -0.239344 3 C -0.183694 4 C -0.061445 5 C -0.250890 6 C -0.243126 7 H 0.130654 8 H 0.126411 9 H 0.140669 10 H 0.121154 11 C -0.244658 12 C -0.266717 13 C -0.003364 14 C -0.123341 15 C -0.277784 16 C -0.242547 17 H 0.122613 18 H 0.140312 19 H 0.138948 20 H 0.132557 21 H 0.140701 22 H 0.120550 23 H 0.128827 24 H 0.136293 25 H 0.141376 26 H 0.132985 27 H 0.121687 28 H 0.139989 29 H 0.146250 30 H 0.124891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001247 2 C 0.027768 3 C -0.058803 4 C -0.061445 5 C 0.026072 6 C 0.006855 11 C 0.010941 12 C 0.014971 13 C -0.003364 14 C 0.022909 15 C 0.001153 16 C 0.011697 APT charges: 1 1 C -0.249957 2 C -0.239344 3 C -0.183694 4 C -0.061445 5 C -0.250890 6 C -0.243126 7 H 0.130654 8 H 0.126411 9 H 0.140669 10 H 0.121154 11 C -0.244658 12 C -0.266717 13 C -0.003364 14 C -0.123341 15 C -0.277784 16 C -0.242547 17 H 0.122613 18 H 0.140312 19 H 0.138948 20 H 0.132557 21 H 0.140701 22 H 0.120550 23 H 0.128827 24 H 0.136293 25 H 0.141376 26 H 0.132985 27 H 0.121687 28 H 0.139989 29 H 0.146250 30 H 0.124891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001247 2 C 0.027768 3 C -0.058803 4 C -0.061445 5 C 0.026072 6 C 0.006855 11 C 0.010941 12 C 0.014971 13 C -0.003364 14 C 0.022909 15 C 0.001153 16 C 0.011697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0425 Z= 0.9406 Tot= 0.9532 N-N= 4.165500919653D+02 E-N=-7.493160988698D+02 KE=-4.355699904540D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096766 -1.165213 2 O -1.060288 -1.128002 3 O -0.979941 -1.037332 4 O -0.960404 -1.028354 5 O -0.936035 -1.004578 6 O -0.879496 -0.942630 7 O -0.808136 -0.861924 8 O -0.787428 -0.841107 9 O -0.746778 -0.811138 10 O -0.729539 -0.785842 11 O -0.656260 -0.722223 12 O -0.619996 -0.666321 13 O -0.600921 -0.641294 14 O -0.580972 -0.629585 15 O -0.564361 -0.614931 16 O -0.551970 -0.579114 17 O -0.527372 -0.575232 18 O -0.526710 -0.568741 19 O -0.502930 -0.542385 20 O -0.491363 -0.522674 21 O -0.481915 -0.521016 22 O -0.467570 -0.497490 23 O -0.463378 -0.509555 24 O -0.460292 -0.502379 25 O -0.445003 -0.509672 26 O -0.433191 -0.482496 27 O -0.428837 -0.465092 28 O -0.417727 -0.473945 29 O -0.416593 -0.462661 30 O -0.404729 -0.449168 31 O -0.392966 -0.455806 32 O -0.329741 -0.412672 33 O -0.273569 -0.367929 34 V 0.006231 -0.332380 35 V 0.064690 -0.299456 36 V 0.150792 -0.218382 37 V 0.152221 -0.220565 38 V 0.154120 -0.223036 39 V 0.158274 -0.212590 40 V 0.159406 -0.228673 41 V 0.167693 -0.225256 42 V 0.174010 -0.229648 43 V 0.178794 -0.218924 44 V 0.184149 -0.246988 45 V 0.189282 -0.221034 46 V 0.204826 -0.246550 47 V 0.209604 -0.259340 48 V 0.211065 -0.262560 49 V 0.212298 -0.259913 50 V 0.213263 -0.252346 51 V 0.218266 -0.241081 52 V 0.223591 -0.252334 53 V 0.224925 -0.256946 54 V 0.226429 -0.245539 55 V 0.230234 -0.242779 56 V 0.231409 -0.254298 57 V 0.236835 -0.265444 58 V 0.238555 -0.271451 59 V 0.240598 -0.266706 60 V 0.241489 -0.271317 61 V 0.242007 -0.266864 62 V 0.243842 -0.267481 63 V 0.244528 -0.276805 64 V 0.245180 -0.262238 65 V 0.251028 -0.247065 66 V 0.253001 -0.244077 Total kinetic energy from orbitals=-4.355699904540D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.914 -0.470 70.983 -1.463 3.976 47.567 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000843 0.000001688 0.000000063 2 6 -0.000000642 0.000002085 -0.000001063 3 6 0.000006081 0.000000153 0.000004950 4 6 -0.000021168 0.000005562 -0.000010193 5 6 0.000001908 -0.000003198 0.000002555 6 6 -0.000001916 -0.000002305 -0.000000915 7 1 -0.000000280 0.000000314 -0.000000179 8 1 -0.000000014 -0.000000279 -0.000000095 9 1 0.000000744 0.000000645 0.000000817 10 1 0.000000646 0.000000116 -0.000000471 11 6 0.000001705 -0.000001057 -0.000002217 12 6 -0.000000856 0.000001202 -0.000001187 13 6 0.000015605 -0.000015095 0.000006991 14 6 0.000001023 0.000008079 -0.000007136 15 6 0.000000342 0.000001972 0.000001833 16 6 -0.000001605 0.000000937 0.000001177 17 1 0.000000546 0.000000135 0.000000454 18 1 -0.000001116 0.000000446 0.000000879 19 1 -0.000000614 0.000000365 0.000000206 20 1 -0.000000304 0.000000004 0.000000393 21 1 -0.000000745 0.000000540 0.000000343 22 1 -0.000000147 0.000000486 0.000000247 23 1 -0.000000819 -0.000000726 -0.000000044 24 1 -0.000000146 -0.000000412 0.000000633 25 1 -0.000000524 -0.000000661 0.000000204 26 1 -0.000000007 0.000000001 0.000000846 27 1 -0.000000267 0.000000146 -0.000000285 28 1 0.000000926 -0.000000578 -0.000000463 29 1 0.000003502 -0.000001322 0.000002172 30 1 -0.000002701 0.000000758 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021168 RMS 0.000003923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1754 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252373 -0.481741 1.285898 2 6 0 1.437194 -1.560812 0.499260 3 6 0 1.191750 -0.996242 -0.865532 4 6 0 0.856569 0.401380 -0.803515 5 6 0 1.991275 1.329053 -0.589813 6 6 0 2.939694 0.599507 0.413666 7 1 0 1.562105 0.023153 1.987477 8 1 0 2.001859 -2.507160 0.437591 9 1 0 2.534359 1.561453 -1.523751 10 1 0 3.410910 1.346260 1.075617 11 6 0 -2.709682 1.116251 0.453466 12 6 0 -1.255727 1.533515 0.174703 13 6 0 -0.508534 0.468632 -0.557856 14 6 0 -1.077655 -0.754603 -0.963935 15 6 0 -2.304942 -1.278271 -0.281787 16 6 0 -2.790585 -0.363582 0.856992 17 1 0 -3.138879 1.752705 1.247854 18 1 0 -1.233758 2.475251 -0.409283 19 1 0 -3.116275 -1.404493 -1.029242 20 1 0 -2.171659 -0.534351 1.758888 21 1 0 0.507993 -1.788534 1.051344 22 1 0 3.019141 -0.984974 1.899158 23 1 0 3.756354 0.123984 -0.160575 24 1 0 1.646555 2.293979 -0.177224 25 1 0 -0.735832 1.755433 1.129710 26 1 0 -3.326073 1.288288 -0.449827 27 1 0 -3.826633 -0.626615 1.135803 28 1 0 -2.101546 -2.294545 0.114150 29 1 0 -0.827437 -1.242043 -1.901582 30 1 0 1.780078 -1.393597 -1.679942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564516 0.000000 3 C 2.453219 1.497211 0.000000 4 C 2.663422 2.425809 1.438590 0.000000 5 C 2.620198 3.137579 2.474320 1.481149 0.000000 6 C 1.549934 2.632833 2.690366 2.420784 1.561636 7 H 1.106165 2.177001 3.052210 2.903527 2.920955 8 H 2.210137 1.103732 2.153434 3.363278 3.971422 9 H 3.485439 3.878773 2.962711 2.163212 1.105075 10 H 2.174400 3.560731 3.765641 3.308866 2.188451 11 C 5.279064 4.936127 4.628558 3.848271 4.820032 12 C 4.195566 4.114854 3.670409 2.588520 3.342052 13 C 3.453295 3.003664 2.265278 1.388660 2.643934 14 C 4.028063 3.019169 2.284353 2.259038 3.728259 15 C 4.884795 3.833204 3.556284 3.617814 5.034928 16 C 5.062544 4.408565 4.384785 4.079728 5.274887 17 H 5.836077 5.699143 5.547743 4.690181 5.465800 18 H 4.875505 4.924352 4.259403 2.970829 3.427418 19 H 5.918930 4.805709 4.330421 4.369854 5.809685 20 H 4.449556 3.957791 4.291089 4.075741 5.130174 21 H 2.192164 1.104567 2.183956 2.890974 3.822678 22 H 1.103297 2.189488 3.314061 3.728691 3.550521 23 H 2.172820 2.941500 2.886013 2.983132 2.179895 24 H 3.195679 3.919295 3.392075 2.144353 1.104601 25 H 3.736136 4.014597 3.907464 2.847202 3.252025 26 H 6.104490 5.630884 5.079627 4.290244 5.319346 27 H 6.082584 5.383845 5.415360 5.172051 6.375769 28 H 4.859615 3.634468 3.673032 4.106161 5.511551 29 H 4.497034 3.315752 2.282747 2.596626 4.034403 30 H 3.138590 2.212341 1.080409 2.200667 2.940375 6 7 8 9 10 6 C 0.000000 7 H 2.169519 0.000000 8 H 3.245224 2.999668 0.000000 9 H 2.200733 3.954790 4.547970 0.000000 10 H 1.103569 2.449526 4.152270 2.751612 0.000000 11 C 5.673100 4.668642 5.943734 5.622060 6.156430 12 C 4.304769 3.675258 5.196925 4.153346 4.756492 13 C 3.584865 3.311301 4.018498 3.374374 4.335955 14 C 4.457633 4.035352 3.810398 4.327141 5.359162 15 C 5.613904 4.668759 4.536101 5.746768 6.434413 16 C 5.827536 4.513698 5.266720 6.142371 6.436606 17 H 6.242979 5.063363 6.725337 6.316961 6.564647 18 H 4.649017 4.424262 6.000902 4.034324 5.005246 19 H 6.540089 5.746826 5.437166 6.400862 7.389264 20 H 5.405662 3.782071 4.801673 6.108577 5.930315 21 H 3.467353 2.295583 1.767697 4.686116 4.272522 22 H 2.173379 1.773999 2.342668 4.293671 2.503268 23 H 1.105807 3.072299 3.218536 2.327626 1.772417 24 H 2.211922 3.138425 4.853367 1.771419 2.362357 25 H 3.918976 3.002844 5.113089 4.215760 4.167231 26 H 6.362380 5.606719 6.601499 5.964276 6.907770 27 H 6.914336 5.494183 6.164030 7.233470 7.501859 28 H 5.820596 4.722649 4.121620 6.248443 6.675855 29 H 4.789880 4.736603 3.882933 4.393633 5.790217 30 H 3.114541 3.937594 2.402739 3.053793 4.214206 11 12 13 14 15 11 C 0.000000 12 C 1.538117 0.000000 13 C 2.507436 1.492955 0.000000 14 C 2.858782 2.561970 1.408937 0.000000 15 C 2.537350 3.035684 2.520907 1.498596 0.000000 16 C 1.535996 2.533828 2.811073 2.530376 1.539260 17 H 1.104688 2.178521 3.439207 3.927754 3.496007 18 H 2.183935 1.108327 2.138818 3.280848 3.905460 19 H 2.952607 3.680083 3.245169 2.140700 1.110352 20 H 2.172114 2.761275 3.023122 2.942639 2.176129 21 H 4.375919 3.862022 2.952567 2.764895 3.154396 22 H 6.270932 5.252716 4.538103 5.003410 5.760938 23 H 6.570485 5.217293 4.297195 4.978448 6.222566 24 H 4.556492 3.020828 2.849768 4.163423 5.327874 25 H 2.182189 1.109765 2.134338 3.286408 3.695645 26 H 1.107010 2.176351 2.936330 3.081087 2.767340 27 H 2.179620 3.492768 3.883018 3.461526 2.179394 28 H 3.481162 3.920856 3.259513 2.140570 1.109481 29 H 3.827616 3.492579 2.198569 1.085996 2.192731 30 H 5.568546 4.606930 3.156694 3.014567 4.319205 16 17 18 19 20 16 C 0.000000 17 H 2.180081 0.000000 18 H 3.476512 2.626340 0.000000 19 H 2.178864 3.892759 4.356677 0.000000 20 H 1.107090 2.535210 3.826007 3.069710 0.000000 21 H 3.598455 5.087107 4.831872 4.196624 3.042061 22 H 5.935078 6.770546 5.948882 6.811377 5.212211 23 H 6.643461 7.223617 5.521914 7.093932 6.265707 24 H 5.274509 5.022370 2.895326 6.090089 5.130959 25 H 2.964222 2.405951 1.770471 4.506963 2.774990 26 H 2.173292 1.769985 2.405890 2.762391 3.087573 27 H 1.104680 2.479259 4.328032 2.407721 1.770787 28 H 2.180643 4.329154 4.876268 1.768958 2.410055 29 H 3.497909 4.922420 4.026205 2.454821 3.963181 30 H 5.328032 6.532024 5.066139 4.939413 5.308492 21 22 23 24 25 21 H 0.000000 22 H 2.769541 0.000000 23 H 3.959586 2.452707 0.000000 24 H 4.412779 4.116660 3.026617 0.000000 25 H 3.756719 4.711868 4.950373 2.770177 0.000000 26 H 5.140079 7.137730 7.183317 5.080626 3.069611 27 H 4.488449 6.897518 7.729534 6.341112 3.902210 28 H 2.818524 5.578769 6.343481 5.931923 4.393046 29 H 3.286609 5.413675 5.090018 4.647311 4.264034 30 H 3.038766 3.809489 2.918423 3.984244 4.913281 26 27 28 29 30 26 H 0.000000 27 H 2.536067 0.000000 28 H 3.828084 2.608005 0.000000 29 H 3.841008 4.312729 2.606585 0.000000 30 H 5.897327 6.320750 4.370066 2.621303 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7315357 0.6676619 0.5967789 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5875833497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.002695 -0.001623 0.046938 Rot= 1.000000 -0.000058 -0.000041 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.902152599647E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.64D-03 Max=3.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.12D-04 Max=5.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.09D-05 Max=1.26D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.75D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.78D-06 Max=5.81D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.30D-07 Max=1.90D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.87D-07 Max=2.95D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 29 RMS=3.00D-08 Max=3.55D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.01D-09 Max=4.47D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005551 0.000051378 -0.000040070 2 6 0.000200622 0.000203364 0.000088381 3 6 -0.003811554 -0.000930049 0.000211390 4 6 -0.000416716 0.000934428 0.000506692 5 6 0.000151582 -0.000051192 0.000438137 6 6 0.000144684 -0.000178043 -0.000050674 7 1 0.000003352 0.000018768 -0.000005549 8 1 0.000051388 0.000050409 -0.000051233 9 1 -0.000025366 -0.000031117 0.000006801 10 1 0.000037807 -0.000026880 -0.000005900 11 6 0.000007380 -0.000138239 -0.000181479 12 6 -0.000215334 0.000407907 -0.000281569 13 6 0.000625482 0.001260514 -0.000123846 14 6 0.002172392 -0.001198034 -0.000375862 15 6 0.001333743 -0.000409342 0.000195294 16 6 0.000473461 -0.000144863 -0.000205768 17 1 -0.000009311 -0.000023376 -0.000009376 18 1 -0.000050756 0.000054766 0.000012763 19 1 0.000140328 -0.000002049 -0.000015648 20 1 0.000010773 0.000013072 0.000004794 21 1 0.000074677 -0.000056680 0.000068580 22 1 -0.000007326 0.000006863 0.000012791 23 1 -0.000000990 -0.000026938 -0.000012439 24 1 0.000067489 0.000018062 0.000030938 25 1 -0.000021881 0.000022628 -0.000013879 26 1 -0.000009389 -0.000021993 -0.000009078 27 1 0.000039026 -0.000041590 -0.000051609 28 1 0.000041206 -0.000026067 0.000040322 29 1 -0.000349863 0.000436563 -0.000136607 30 1 -0.000651354 -0.000172271 -0.000046295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811554 RMS 0.000566410 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 = 0.000001104 at pt 43 Maximum DWI gradient std dev = 0.039478677 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252372 -0.481521 1.285704 2 6 0 1.438046 -1.559913 0.499783 3 6 0 1.174914 -1.000319 -0.864534 4 6 0 0.854531 0.405719 -0.801185 5 6 0 1.991935 1.328848 -0.587908 6 6 0 2.940305 0.598754 0.413475 7 1 0 1.562250 0.024037 1.987143 8 1 0 2.004879 -2.504825 0.434677 9 1 0 2.533155 1.559892 -1.523449 10 1 0 3.412777 1.344915 1.075400 11 6 0 -2.709631 1.115670 0.452684 12 6 0 -1.256683 1.535303 0.173510 13 6 0 -0.505695 0.473854 -0.558571 14 6 0 -1.068408 -0.759326 -0.964624 15 6 0 -2.298988 -1.279998 -0.280897 16 6 0 -2.788514 -0.364195 0.856057 17 1 0 -3.139321 1.751523 1.247394 18 1 0 -1.236327 2.478207 -0.408650 19 1 0 -3.108859 -1.404292 -1.030447 20 1 0 -2.171084 -0.533672 1.759225 21 1 0 0.511727 -1.791861 1.055792 22 1 0 3.018761 -0.984604 1.899824 23 1 0 3.756319 0.122654 -0.161201 24 1 0 1.650011 2.295051 -0.175502 25 1 0 -0.736980 1.756690 1.129050 26 1 0 -3.326599 1.287218 -0.450294 27 1 0 -3.824716 -0.628752 1.133089 28 1 0 -2.099805 -2.296242 0.116342 29 1 0 -0.842215 -1.224631 -1.919057 30 1 0 1.748050 -1.404612 -1.686352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563243 0.000000 3 C 2.460404 1.497913 0.000000 4 C 2.663881 2.428315 1.443469 0.000000 5 C 2.618336 3.136049 2.483760 1.480319 0.000000 6 C 1.549526 2.631363 2.703136 2.421387 1.560515 7 H 1.106288 2.176364 3.054733 2.901951 2.918569 8 H 2.208905 1.103811 2.154142 3.364806 3.967732 9 H 3.483898 3.876327 2.972149 2.161380 1.105232 10 H 2.174083 3.559343 3.777764 3.308819 2.187611 11 C 5.278866 4.936009 4.615427 3.844407 4.820063 12 C 4.197383 4.116841 3.663274 2.585191 3.343038 13 C 3.452684 3.005736 2.256379 1.383372 2.640082 14 C 4.021037 3.011269 2.258449 2.254270 3.723988 15 C 4.879209 3.827955 3.533673 3.613450 5.031138 16 C 5.060523 4.406868 4.367362 4.075658 5.272962 17 H 5.835950 5.698844 5.535838 4.686013 5.465966 18 H 4.878714 4.927873 4.257001 2.970013 3.431448 19 H 5.912602 4.800018 4.305977 4.363159 5.803792 20 H 4.449035 3.957927 4.277566 4.073389 5.129205 21 H 2.190821 1.104995 2.180369 2.897453 3.825126 22 H 1.103443 2.188551 3.322904 3.729925 3.548977 23 H 2.172652 2.939782 2.901619 2.984976 2.179457 24 H 3.194889 3.919399 3.399992 2.143326 1.104781 25 H 3.737694 4.015790 3.902668 2.843209 3.252380 26 H 6.104675 5.631221 5.066364 4.287425 5.320477 27 H 6.080787 5.381896 5.396746 5.167872 6.373968 28 H 4.858196 3.633951 3.655861 4.107377 5.511768 29 H 4.516545 3.341076 2.287170 2.605115 4.040373 30 H 3.152706 2.213460 1.080427 2.204358 2.955988 6 7 8 9 10 6 C 0.000000 7 H 2.169278 0.000000 8 H 3.241555 3.000202 0.000000 9 H 2.200279 3.952943 4.542605 0.000000 10 H 1.103690 2.449580 4.148880 2.752084 0.000000 11 C 5.673669 4.668533 5.944318 5.620431 6.158263 12 C 4.306903 3.676897 5.198906 4.152487 4.759570 13 C 3.582651 3.310497 4.020205 3.368245 4.333940 14 C 4.451215 4.030750 3.801303 4.319990 5.354489 15 C 5.609104 4.664083 4.531613 5.740951 6.430705 16 C 5.826021 4.512120 5.266543 6.138756 6.436239 17 H 6.243889 5.063222 6.726054 6.315954 6.566955 18 H 4.653223 4.426602 6.003934 4.036716 5.010082 19 H 6.533720 5.741536 5.432134 6.392321 7.384069 20 H 5.405528 3.781637 4.804013 6.106458 5.930954 21 H 3.467795 2.295320 1.767372 4.687527 4.272685 22 H 2.173111 1.773810 2.342154 4.292909 2.502315 23 H 1.105804 3.072302 3.213450 2.327553 1.772323 24 H 2.211148 3.137234 4.851501 1.771260 2.361114 25 H 3.921134 3.004142 5.114729 4.215242 4.170482 26 H 6.363503 5.606922 6.602077 5.963450 6.910156 27 H 6.913040 5.493173 6.163733 7.229791 7.501999 28 H 5.819966 4.721678 4.122290 6.246840 6.675806 29 H 4.803425 4.753842 3.909591 4.393540 5.802956 30 H 3.137550 3.945899 2.403163 3.071028 4.237746 11 12 13 14 15 11 C 0.000000 12 C 1.537884 0.000000 13 C 2.508366 1.492180 0.000000 14 C 2.866703 2.568291 1.415011 0.000000 15 C 2.538897 3.036249 2.523688 1.500969 0.000000 16 C 1.535882 2.533864 2.813319 2.535700 1.539804 17 H 1.104765 2.178143 3.439468 3.935234 3.497422 18 H 2.183810 1.108329 2.138628 3.289213 3.907643 19 H 2.951147 3.677130 3.244466 2.140970 1.110480 20 H 2.171960 2.762477 3.026683 2.947230 2.176111 21 H 4.381167 3.869847 2.962225 2.764966 3.154181 22 H 6.270554 5.254475 4.537906 4.996075 5.755107 23 H 6.570498 5.218984 4.294881 4.970047 6.216792 24 H 4.559828 3.024549 2.847906 4.164341 5.327915 25 H 2.181680 1.110027 2.132423 3.289932 3.694495 26 H 1.107000 2.176059 2.937820 3.090680 2.770430 27 H 2.179306 3.492666 3.885017 3.466221 2.179754 28 H 3.482264 3.923628 3.266516 2.143450 1.109155 29 H 3.819609 3.488245 2.202048 1.085640 2.192902 30 H 5.549614 4.596804 3.143229 2.978208 4.285947 16 17 18 19 20 16 C 0.000000 17 H 2.180017 0.000000 18 H 3.476782 2.625249 0.000000 19 H 2.177916 3.892127 4.355089 0.000000 20 H 1.107092 2.534082 3.826861 3.069148 0.000000 21 H 3.601349 5.091408 4.840843 4.196576 3.045543 22 H 5.932858 6.770084 5.951964 6.805171 5.211296 23 H 6.641285 7.224072 5.525973 7.086453 6.265214 24 H 5.276003 5.025710 2.901526 6.087932 5.132798 25 H 2.963354 2.405260 1.770439 4.503448 2.774804 26 H 2.173305 1.769971 2.406122 2.761922 3.087528 27 H 1.104741 2.479625 4.327806 2.407240 1.770758 28 H 2.180437 4.329466 4.880222 1.768867 2.410559 29 H 3.497097 4.915344 4.018415 2.441226 3.971533 30 H 5.303463 6.515708 5.061157 4.900997 5.290571 21 22 23 24 25 21 H 0.000000 22 H 2.765732 0.000000 23 H 3.959017 2.453127 0.000000 24 H 4.417536 4.115409 3.025897 0.000000 25 H 3.762559 4.713213 4.952228 2.772979 0.000000 26 H 5.146044 7.137775 7.183837 5.085065 3.069342 27 H 4.490383 6.895484 7.727347 6.343002 3.901854 28 H 2.820827 5.576820 6.342103 5.935172 4.394215 29 H 3.317324 5.435862 5.104091 4.651810 4.265009 30 H 3.032789 3.827763 2.948181 3.997473 4.908736 26 27 28 29 30 26 H 0.000000 27 H 2.534988 0.000000 28 H 3.829789 2.605690 0.000000 29 H 3.826071 4.308827 2.621590 0.000000 30 H 5.875870 6.293404 4.341739 2.606917 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7295965 0.6687762 0.5974133 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6232118355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000308 0.000032 -0.000242 Rot= 1.000000 -0.000064 -0.000041 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897335689893E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.76D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.17D-04 Max=5.65D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.45D-05 Max=1.33D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.82D-05 Max=2.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=6.13D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.94D-07 Max=2.03D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.92D-07 Max=2.71D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 27 RMS=2.98D-08 Max=3.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.91D-09 Max=5.01D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005522 0.000102562 -0.000098399 2 6 0.000429232 0.000416846 0.000204779 3 6 -0.008196751 -0.001939909 0.000472857 4 6 -0.000845990 0.002003012 0.001095224 5 6 0.000314194 -0.000092599 0.000921667 6 6 0.000296386 -0.000351821 -0.000087252 7 1 0.000005966 0.000035447 -0.000012794 8 1 0.000118541 0.000100273 -0.000115681 9 1 -0.000051544 -0.000064078 0.000012651 10 1 0.000074429 -0.000053868 -0.000007894 11 6 0.000023629 -0.000276076 -0.000372827 12 6 -0.000452863 0.000862826 -0.000590903 13 6 0.001256686 0.002600368 -0.000327130 14 6 0.004639321 -0.002457901 -0.000531989 15 6 0.002844178 -0.000852376 0.000415986 16 6 0.000995397 -0.000292957 -0.000448016 17 1 -0.000017879 -0.000047721 -0.000018820 18 1 -0.000104434 0.000118788 0.000026949 19 1 0.000302220 0.000009603 -0.000044176 20 1 0.000022357 0.000027388 0.000011634 21 1 0.000155586 -0.000130231 0.000163651 22 1 -0.000014958 0.000014162 0.000025934 23 1 0.000000170 -0.000051716 -0.000024368 24 1 0.000140500 0.000042733 0.000067059 25 1 -0.000044619 0.000048277 -0.000028367 26 1 -0.000020684 -0.000043308 -0.000019104 27 1 0.000079273 -0.000086090 -0.000110021 28 1 0.000068638 -0.000061942 0.000085979 29 1 -0.000682416 0.000827787 -0.000483235 30 1 -0.001329044 -0.000407479 -0.000183395 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196751 RMS 0.001203928 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 = 0.000000905 at pt 46 Maximum DWI gradient std dev = 0.022093945 at pt 11 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.35077 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252363 -0.481321 1.285488 2 6 0 1.438932 -1.559063 0.500217 3 6 0 1.158025 -1.004306 -0.863489 4 6 0 0.852637 0.409928 -0.798919 5 6 0 1.992589 1.328662 -0.586029 6 6 0 2.940903 0.598057 0.413312 7 1 0 1.562372 0.024846 1.986807 8 1 0 2.007872 -2.502531 0.431760 9 1 0 2.531955 1.558392 -1.523150 10 1 0 3.414546 1.343638 1.075252 11 6 0 -2.709578 1.115118 0.451931 12 6 0 -1.257622 1.537084 0.172311 13 6 0 -0.502983 0.479133 -0.559298 14 6 0 -1.058914 -0.764239 -0.965280 15 6 0 -2.293160 -1.281721 -0.280025 16 6 0 -2.786491 -0.364781 0.855132 17 1 0 -3.139736 1.750386 1.246957 18 1 0 -1.238873 2.481186 -0.407968 19 1 0 -3.101512 -1.403913 -1.031694 20 1 0 -2.170534 -0.533016 1.759536 21 1 0 0.515400 -1.795144 1.059978 22 1 0 3.018390 -0.984258 1.900440 23 1 0 3.756337 0.121445 -0.161760 24 1 0 1.653359 2.296113 -0.173847 25 1 0 -0.738056 1.757864 1.128380 26 1 0 -3.327112 1.286193 -0.450741 27 1 0 -3.822842 -0.630820 1.130424 28 1 0 -2.098324 -2.297926 0.118493 29 1 0 -0.857662 -1.206706 -1.935785 30 1 0 1.716484 -1.415204 -1.692194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562001 0.000000 3 C 2.467628 1.498786 0.000000 4 C 2.664265 2.430725 1.448270 0.000000 5 C 2.616505 3.134554 2.493235 1.479488 0.000000 6 C 1.549141 2.629950 2.715961 2.421931 1.559412 7 H 1.106408 2.175766 3.057260 2.900394 2.916250 8 H 2.207694 1.103861 2.155131 3.366237 3.964110 9 H 3.482392 3.873918 2.981653 2.159535 1.105390 10 H 2.173786 3.558004 3.789914 3.308732 2.186788 11 C 5.278664 4.935961 4.602243 3.840742 4.820097 12 C 4.199180 4.118865 3.656076 2.582046 3.344008 13 C 3.452193 3.007965 2.247681 1.378374 2.636341 14 C 4.013795 3.003109 2.232221 2.249527 3.719642 15 C 4.873730 3.822853 3.511134 3.609289 5.027463 16 C 5.058540 4.405278 4.349925 4.071770 5.271081 17 H 5.835814 5.698621 5.523862 4.682038 5.466118 18 H 4.881902 4.931436 4.254559 2.969406 3.435457 19 H 5.906308 4.794419 4.281546 4.356547 5.797883 20 H 4.448529 3.958144 4.263998 4.071167 5.128267 21 H 2.189526 1.105431 2.176721 2.903716 3.827478 22 H 1.103590 2.187628 3.331766 3.731057 3.547450 23 H 2.172509 2.938144 2.917356 2.986748 2.179033 24 H 3.194151 3.919531 3.407891 2.142327 1.104958 25 H 3.739149 4.016948 3.897723 2.839317 3.252665 26 H 6.104845 5.631605 5.053038 4.284783 5.321590 27 H 6.079022 5.380062 5.378124 5.163877 6.372207 28 H 4.856995 3.633705 3.638894 4.108806 5.512174 29 H 4.535971 3.366393 2.292112 2.613636 4.046463 30 H 3.166369 2.214587 1.080494 2.208003 2.971303 6 7 8 9 10 6 C 0.000000 7 H 2.169056 0.000000 8 H 3.237983 3.000712 0.000000 9 H 2.199856 3.951159 4.537337 0.000000 10 H 1.103808 2.449631 4.145579 2.752596 0.000000 11 C 5.674220 4.668415 5.944924 5.618817 6.160003 12 C 4.308998 3.678536 5.200889 4.151618 4.762549 13 C 3.580568 3.309792 4.022053 3.362240 4.331992 14 C 4.444649 4.025992 3.791907 4.312792 5.349650 15 C 5.604435 4.659482 4.527239 5.735271 6.427067 16 C 5.824543 4.510555 5.266415 6.135201 6.435837 17 H 6.244757 5.063071 6.726791 6.314938 6.569135 18 H 4.657382 4.428943 6.006990 4.039100 5.014805 19 H 6.527381 5.736246 5.427197 6.383787 7.378839 20 H 5.405408 3.781197 4.806356 6.104378 5.931542 21 H 3.468235 2.295109 1.767067 4.688843 4.272848 22 H 2.172850 1.773623 2.341649 4.292163 2.501395 23 H 1.105803 3.072321 3.208527 2.327511 1.772224 24 H 2.210411 3.136137 4.849682 1.771097 2.359923 25 H 3.923163 3.005365 5.116284 4.214662 4.173548 26 H 6.364599 5.607111 6.602672 5.962618 6.912445 27 H 6.911775 5.492160 6.163494 7.226171 7.502087 28 H 5.819574 4.720865 4.123208 6.245451 6.675935 29 H 4.817107 4.770746 3.936460 4.393807 5.815699 30 H 3.159997 3.953801 2.403823 3.088016 4.260679 11 12 13 14 15 11 C 0.000000 12 C 1.537667 0.000000 13 C 2.509207 1.491305 0.000000 14 C 2.874919 2.574817 1.421216 0.000000 15 C 2.540473 3.036875 2.526526 1.503571 0.000000 16 C 1.535770 2.533925 2.815530 2.541257 1.540369 17 H 1.104838 2.177778 3.439638 3.942987 3.498863 18 H 2.183699 1.108334 2.138376 3.297842 3.909905 19 H 2.949623 3.674102 3.243667 2.141448 1.110572 20 H 2.171807 2.763695 3.030209 2.951912 2.176099 21 H 4.386323 3.877538 2.971783 2.764579 3.153921 22 H 6.270182 5.256223 4.537830 4.988504 5.749389 23 H 6.570545 5.220672 4.292760 4.961524 6.211222 24 H 4.563065 3.028160 2.846014 4.165158 5.327962 25 H 2.181193 1.110298 2.130415 3.293534 3.693377 26 H 1.106992 2.175760 2.939189 3.100603 2.773514 27 H 2.178993 3.492584 3.886981 3.471178 2.180130 28 H 3.483344 3.926446 3.273618 2.146423 1.108806 29 H 3.810729 3.483163 2.205123 1.085431 2.192675 30 H 5.530808 4.586686 3.130177 2.941938 4.253150 16 17 18 19 20 16 C 0.000000 17 H 2.179964 0.000000 18 H 3.477078 2.624143 0.000000 19 H 2.176958 3.891441 4.353442 0.000000 20 H 1.107092 2.532985 3.827726 3.068574 0.000000 21 H 3.604217 5.095661 4.849674 4.196451 3.049031 22 H 5.930688 6.769626 5.955027 6.799024 5.210414 23 H 6.639208 7.224525 5.530020 7.079096 6.264783 24 H 5.277444 5.028942 2.907588 6.085630 5.134598 25 H 2.962494 2.404617 1.770418 4.499853 2.774614 26 H 2.173313 1.769962 2.406362 2.761353 3.087478 27 H 1.104801 2.479991 4.327601 2.406812 1.770725 28 H 2.180197 4.329758 4.884233 1.768778 2.411047 29 H 3.495488 4.907352 4.010000 2.427166 3.979057 30 H 5.279114 6.499419 5.056207 4.863073 5.272724 21 22 23 24 25 21 H 0.000000 22 H 2.762041 0.000000 23 H 3.958488 2.453532 0.000000 24 H 4.422177 4.114221 3.025201 0.000000 25 H 3.768248 4.714467 4.953978 2.775674 0.000000 26 H 5.151874 7.137815 7.184385 5.089371 3.069089 27 H 4.492322 6.893497 7.725257 6.344827 3.901502 28 H 2.823249 5.575107 6.341053 5.938499 4.395411 29 H 3.347559 5.458011 5.118607 4.656113 4.265219 30 H 3.026782 3.845477 2.977334 4.010391 4.903954 26 27 28 29 30 26 H 0.000000 27 H 2.533924 0.000000 28 H 3.831430 2.603308 0.000000 29 H 3.810260 4.304135 2.636297 0.000000 30 H 5.854623 6.266304 4.313994 2.594039 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7276641 0.6698792 0.5980297 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6581224954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000316 0.000046 -0.000230 Rot= 1.000000 -0.000065 -0.000041 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888883659667E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.67D-03 Max=9.12D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.56D-03 Max=3.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.19D-04 Max=6.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.68D-05 Max=1.44D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.85D-05 Max=2.36D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.94D-06 Max=6.14D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.00D-06 Max=2.00D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=1.87D-07 Max=2.34D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.83D-08 Max=3.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=5.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013015 0.000148749 -0.000174520 2 6 0.000678929 0.000619144 0.000274977 3 6 -0.012917957 -0.002964049 0.000792804 4 6 -0.001260668 0.003083179 0.001665045 5 6 0.000490882 -0.000135639 0.001425102 6 6 0.000452878 -0.000517910 -0.000115092 7 1 0.000006959 0.000050503 -0.000021430 8 1 0.000187841 0.000152219 -0.000186305 9 1 -0.000077488 -0.000094717 0.000020380 10 1 0.000111287 -0.000080461 -0.000008396 11 6 0.000042283 -0.000413472 -0.000566393 12 6 -0.000705278 0.001354969 -0.000923973 13 6 0.001883776 0.004038646 -0.000537304 14 6 0.007412472 -0.003868950 -0.000671591 15 6 0.004403768 -0.001320322 0.000644979 16 6 0.001530007 -0.000439269 -0.000701079 17 1 -0.000025425 -0.000072137 -0.000027397 18 1 -0.000163168 0.000189734 0.000045383 19 1 0.000471645 0.000028992 -0.000076169 20 1 0.000033439 0.000041669 0.000018326 21 1 0.000239370 -0.000205846 0.000253227 22 1 -0.000023636 0.000021220 0.000038207 23 1 0.000002491 -0.000075004 -0.000034635 24 1 0.000212747 0.000066315 0.000104120 25 1 -0.000067177 0.000072161 -0.000043631 26 1 -0.000032488 -0.000064755 -0.000027962 27 1 0.000120594 -0.000130866 -0.000170614 28 1 0.000090022 -0.000101030 0.000133348 29 1 -0.001050650 0.001251234 -0.000830922 30 1 -0.002034440 -0.000634308 -0.000298486 ------------------------------------------------------------------- Cartesian Forces: Max 0.012917957 RMS 0.001889880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000477 at pt 47 Maximum DWI gradient std dev = 0.011954374 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 0.52614 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252340 -0.481136 1.285244 2 6 0 1.439816 -1.558264 0.500563 3 6 0 1.141027 -1.008169 -0.862384 4 6 0 0.850908 0.413995 -0.796746 5 6 0 1.993242 1.328488 -0.584177 6 6 0 2.941494 0.597395 0.413173 7 1 0 1.562462 0.025595 1.986454 8 1 0 2.010850 -2.500245 0.428771 9 1 0 2.530794 1.556975 -1.522833 10 1 0 3.416254 1.342405 1.075150 11 6 0 -2.709523 1.114587 0.451198 12 6 0 -1.258555 1.538870 0.171106 13 6 0 -0.500449 0.484428 -0.560022 14 6 0 -1.049161 -0.769265 -0.965893 15 6 0 -2.287403 -1.283438 -0.279171 16 6 0 -2.784495 -0.365349 0.854209 17 1 0 -3.140125 1.749275 1.246545 18 1 0 -1.241416 2.484194 -0.407247 19 1 0 -3.094177 -1.403376 -1.032982 20 1 0 -2.170010 -0.532376 1.759833 21 1 0 0.519043 -1.798418 1.063984 22 1 0 3.018009 -0.983939 1.901015 23 1 0 3.756390 0.120312 -0.162275 24 1 0 1.656599 2.297140 -0.172225 25 1 0 -0.739082 1.758979 1.127703 26 1 0 -3.327623 1.285200 -0.451167 27 1 0 -3.820994 -0.632844 1.127774 28 1 0 -2.097012 -2.299593 0.120594 29 1 0 -0.873465 -1.188478 -1.951564 30 1 0 1.685333 -1.425370 -1.697471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560809 0.000000 3 C 2.474891 1.499835 0.000000 4 C 2.664573 2.433028 1.452937 0.000000 5 C 2.614690 3.133094 2.502725 1.478651 0.000000 6 C 1.548765 2.628601 2.728839 2.422414 1.558327 7 H 1.106527 2.175207 3.059764 2.898856 2.913974 8 H 2.206505 1.103884 2.156377 3.367513 3.960501 9 H 3.480910 3.871574 2.991255 2.157689 1.105552 10 H 2.173508 3.556731 3.802090 3.308615 2.185982 11 C 5.278452 4.935949 4.588936 3.837300 4.820141 12 C 4.200965 4.120920 3.648767 2.579131 3.344981 13 C 3.451836 3.010326 2.239133 1.373742 2.632778 14 C 4.006313 2.994665 2.205610 2.244767 3.715170 15 C 4.868300 3.817811 3.488559 3.605296 5.023854 16 C 5.056571 4.403739 4.332394 4.068069 5.269233 17 H 5.835658 5.698435 5.511746 4.678286 5.466266 18 H 4.885083 4.935037 4.252033 2.969049 3.439473 19 H 5.899995 4.788825 4.257024 4.349982 5.791920 20 H 4.448037 3.958415 4.250338 4.069111 5.127364 21 H 2.188265 1.105867 2.173075 2.909848 3.829783 22 H 1.103736 2.186735 3.340662 3.732085 3.545933 23 H 2.172376 2.936577 2.933214 2.988415 2.178619 24 H 3.193422 3.919666 3.415728 2.141355 1.105133 25 H 3.740527 4.018085 3.892604 2.835587 3.252914 26 H 6.105002 5.632011 5.039591 4.282353 5.322703 27 H 6.077268 5.378282 5.359408 5.160069 6.370473 28 H 4.855930 3.633607 3.622005 4.110390 5.512699 29 H 4.554988 3.391303 2.297173 2.622020 4.052514 30 H 3.179570 2.215692 1.080600 2.211523 2.986296 6 7 8 9 10 6 C 0.000000 7 H 2.168847 0.000000 8 H 3.234458 3.001215 0.000000 9 H 2.199452 3.949417 4.532123 0.000000 10 H 1.103924 2.449695 4.142333 2.753106 0.000000 11 C 5.674763 4.668273 5.945539 5.617244 6.161685 12 C 4.311077 3.680167 5.202869 4.150773 4.765472 13 C 3.578665 3.309180 4.024004 3.356456 4.330182 14 C 4.437895 4.021036 3.782201 4.305537 5.344617 15 C 5.599843 4.654899 4.522917 5.729718 6.423468 16 C 5.823087 4.508975 5.266318 6.131718 6.435412 17 H 6.245593 5.062891 6.727534 6.313933 6.571227 18 H 4.661527 4.431281 6.010057 4.041513 5.019469 19 H 6.521026 5.730902 5.422282 6.375259 7.373550 20 H 5.405308 3.780746 4.808723 6.102364 5.932111 21 H 3.468681 2.294929 1.766790 4.690142 4.273023 22 H 2.172589 1.773436 2.341166 4.291429 2.500505 23 H 1.105804 3.072349 3.203680 2.327490 1.772124 24 H 2.209701 3.135072 4.847844 1.770932 2.358781 25 H 3.925108 3.006523 5.117775 4.214052 4.176495 26 H 6.365688 5.607275 6.603270 5.961827 6.914679 27 H 6.910527 5.491126 6.163293 7.222619 7.502141 28 H 5.819337 4.720136 4.124289 6.244242 6.676183 29 H 4.830656 4.787035 3.963079 4.394349 5.828211 30 H 3.181877 3.961276 2.404625 3.104785 4.283000 11 12 13 14 15 11 C 0.000000 12 C 1.537458 0.000000 13 C 2.509915 1.490342 0.000000 14 C 2.883375 2.581492 1.427432 0.000000 15 C 2.542075 3.037548 2.529314 1.506388 0.000000 16 C 1.535659 2.534004 2.817630 2.547019 1.540953 17 H 1.104909 2.177418 3.439682 3.950957 3.500327 18 H 2.183597 1.108343 2.138091 3.306667 3.912230 19 H 2.948031 3.670987 3.242672 2.142123 1.110630 20 H 2.171656 2.764935 3.033653 2.956688 2.176101 21 H 4.391439 3.885173 2.981299 2.763841 3.153634 22 H 6.269802 5.257961 4.537880 4.980675 5.743720 23 H 6.570614 5.222367 4.290858 4.952824 6.205772 24 H 4.566193 3.031662 2.844146 4.165800 5.327957 25 H 2.180720 1.110576 2.128343 3.297168 3.692275 26 H 1.106986 2.175457 2.940407 3.110813 2.776606 27 H 2.178677 3.492513 3.888825 3.476364 2.180520 28 H 3.484407 3.929295 3.280705 2.149500 1.108437 29 H 3.801116 3.477420 2.207747 1.085429 2.192062 30 H 5.512071 4.576546 3.117494 2.905708 4.220705 16 17 18 19 20 16 C 0.000000 17 H 2.179916 0.000000 18 H 3.477393 2.623020 0.000000 19 H 2.175980 3.890702 4.351721 0.000000 20 H 1.107089 2.531901 3.828606 3.067987 0.000000 21 H 3.607084 5.099898 4.858446 4.196270 3.052551 22 H 5.928534 6.769151 5.958080 6.792870 5.209547 23 H 6.637190 7.224971 5.534077 7.071776 6.264401 24 H 5.278801 5.032060 2.913540 6.083140 5.136336 25 H 2.961636 2.404002 1.770409 4.496168 2.774428 26 H 2.173317 1.769957 2.406611 2.760697 3.087422 27 H 1.104862 2.480358 4.327405 2.406418 1.770689 28 H 2.179936 4.330033 4.888280 1.768695 2.411532 29 H 3.493127 4.898576 4.001103 2.412786 3.985721 30 H 5.254910 6.483105 5.051260 4.825531 5.254909 21 22 23 24 25 21 H 0.000000 22 H 2.758411 0.000000 23 H 3.957986 2.453923 0.000000 24 H 4.426719 4.113057 3.024533 0.000000 25 H 3.773859 4.715649 4.955658 2.778259 0.000000 26 H 5.157636 7.137843 7.184961 5.093555 3.068850 27 H 4.494279 6.891526 7.723225 6.346560 3.901153 28 H 2.825757 5.573535 6.340210 5.941826 4.396618 29 H 3.377075 5.479760 5.133229 4.660129 4.264674 30 H 3.020767 3.862641 3.005867 4.022969 4.898927 26 27 28 29 30 26 H 0.000000 27 H 2.532856 0.000000 28 H 3.833021 2.600880 0.000000 29 H 3.793833 4.298718 2.650563 0.000000 30 H 5.833540 6.239370 4.286696 2.582272 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7257640 0.6709778 0.5986345 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6940135144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000319 0.000057 -0.000217 Rot= 1.000000 -0.000066 -0.000040 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876661707206E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.58D-03 Max=8.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.50D-03 Max=3.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.16D-04 Max=6.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.92D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.84D-05 Max=2.49D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.90D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.71D-07 Max=1.88D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.76D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 24 RMS=2.59D-08 Max=2.94D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=4.80D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031631 0.000188418 -0.000270313 2 6 0.000901636 0.000794703 0.000295933 3 6 -0.017769279 -0.003915331 0.001158609 4 6 -0.001578436 0.004078796 0.002186708 5 6 0.000677293 -0.000176726 0.001913302 6 6 0.000615292 -0.000677324 -0.000134074 7 1 0.000006516 0.000063757 -0.000031518 8 1 0.000257266 0.000206142 -0.000265142 9 1 -0.000100186 -0.000121267 0.000029331 10 1 0.000147508 -0.000106500 -0.000007735 11 6 0.000057034 -0.000547100 -0.000756657 12 6 -0.000966942 0.001864901 -0.001260987 13 6 0.002394875 0.005491209 -0.000740642 14 6 0.010346844 -0.005302024 -0.000781014 15 6 0.005970537 -0.001793464 0.000866539 16 6 0.002072036 -0.000586063 -0.000961785 17 1 -0.000033194 -0.000096808 -0.000035389 18 1 -0.000223197 0.000262693 0.000064733 19 1 0.000644481 0.000051948 -0.000109581 20 1 0.000044354 0.000055586 0.000024413 21 1 0.000323881 -0.000284214 0.000338951 22 1 -0.000033880 0.000026477 0.000048443 23 1 0.000006050 -0.000096965 -0.000043878 24 1 0.000280767 0.000087878 0.000140176 25 1 -0.000088672 0.000095708 -0.000059547 26 1 -0.000044763 -0.000086129 -0.000036489 27 1 0.000162690 -0.000175982 -0.000232471 28 1 0.000111228 -0.000139395 0.000179219 29 1 -0.001423911 0.001680705 -0.001132526 30 1 -0.002726196 -0.000843630 -0.000386608 ------------------------------------------------------------------- Cartesian Forces: Max 0.017769279 RMS 0.002588689 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 = 0.000000373 at pt 17 Maximum DWI gradient std dev = 0.008199174 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.70152 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252300 -0.480964 1.284967 2 6 0 1.440660 -1.557517 0.500822 3 6 0 1.123876 -1.011888 -0.861212 4 6 0 0.849367 0.417898 -0.794666 5 6 0 1.993905 1.328319 -0.582356 6 6 0 2.942088 0.596754 0.413053 7 1 0 1.562520 0.026296 1.986074 8 1 0 2.013824 -2.497935 0.425638 9 1 0 2.529697 1.555646 -1.522493 10 1 0 3.417925 1.341199 1.075080 11 6 0 -2.709473 1.114067 0.450477 12 6 0 -1.259495 1.540674 0.169898 13 6 0 -0.498140 0.489714 -0.560739 14 6 0 -1.039155 -0.774325 -0.966453 15 6 0 -2.281667 -1.285154 -0.278335 16 6 0 -2.782503 -0.365910 0.853278 17 1 0 -3.140507 1.748171 1.246151 18 1 0 -1.243970 2.487232 -0.406503 19 1 0 -3.086802 -1.402731 -1.034305 20 1 0 -2.169498 -0.531748 1.760117 21 1 0 0.522686 -1.801731 1.067895 22 1 0 3.017604 -0.983654 1.901545 23 1 0 3.756471 0.119226 -0.162758 24 1 0 1.659741 2.298125 -0.170631 25 1 0 -0.740079 1.760071 1.127018 26 1 0 -3.328141 1.284222 -0.451578 27 1 0 -3.819146 -0.634854 1.125112 28 1 0 -2.095765 -2.301238 0.122649 29 1 0 -0.889364 -1.170119 -1.966232 30 1 0 1.654589 -1.435122 -1.702180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559682 0.000000 3 C 2.482197 1.501066 0.000000 4 C 2.664779 2.435196 1.457419 0.000000 5 C 2.612885 3.131678 2.512226 1.477805 0.000000 6 C 1.548392 2.627332 2.741783 2.422820 1.557266 7 H 1.106644 2.174692 3.062233 2.897318 2.911734 8 H 2.205332 1.103882 2.157852 3.368558 3.956852 9 H 3.479448 3.869314 3.000975 2.155855 1.105716 10 H 2.173250 3.555546 3.814303 3.308463 2.185199 11 C 5.278228 4.935940 4.575454 3.834106 4.820208 12 C 4.202750 4.123001 3.641321 2.576491 3.345981 13 C 3.451633 3.012808 2.230701 1.369545 2.629452 14 C 3.998578 2.985929 2.178581 2.239960 3.710538 15 C 4.862869 3.812740 3.465854 3.601438 5.020277 16 C 5.054586 4.402188 4.314692 4.064549 5.267403 17 H 5.835488 5.698261 5.499442 4.674789 5.466434 18 H 4.888268 4.938671 4.249388 2.968985 3.443521 19 H 5.893615 4.783147 4.232320 4.343449 5.785886 20 H 4.447544 3.958695 4.236533 4.067221 5.126495 21 H 2.187032 1.106294 2.169501 2.915923 3.832105 22 H 1.103882 2.185885 3.349601 3.732982 3.544425 23 H 2.172249 2.935096 2.949205 2.989944 2.178213 24 H 3.192683 3.919798 3.423483 2.140415 1.105308 25 H 3.741861 4.019221 3.887306 2.832073 3.253158 26 H 6.105145 5.632407 5.025970 4.280163 5.323835 27 H 6.075499 5.376486 5.340515 5.156437 6.368756 28 H 4.854900 3.633516 3.605066 4.112052 5.513268 29 H 4.573323 3.415471 2.302008 2.630124 4.058392 30 H 3.192291 2.216747 1.080745 2.214869 3.000958 6 7 8 9 10 6 C 0.000000 7 H 2.168646 0.000000 8 H 3.230934 3.001730 0.000000 9 H 2.199063 3.947706 4.526904 0.000000 10 H 1.104038 2.449778 4.139110 2.753602 0.000000 11 C 5.675311 4.668107 5.946151 5.615737 6.163337 12 C 4.313167 3.681794 5.204843 4.149986 4.768375 13 C 3.576996 3.308676 4.026034 3.350967 4.328568 14 C 4.430936 4.015859 3.772192 4.298214 5.339370 15 C 5.595285 4.650292 4.518591 5.724272 6.419877 16 C 5.821638 4.507358 5.266229 6.128306 6.434962 17 H 6.246421 5.062687 6.728283 6.312976 6.573274 18 H 4.665690 4.433624 6.013117 4.043989 5.024117 19 H 6.514622 5.725470 5.417315 6.366740 7.368185 20 H 5.405220 3.780267 4.811124 6.100424 5.932664 21 H 3.469157 2.294774 1.766546 4.691500 4.273228 22 H 2.172326 1.773249 2.340710 4.290703 2.499649 23 H 1.105809 3.072384 3.198837 2.327478 1.772027 24 H 2.209018 3.134013 4.845937 1.770771 2.357692 25 H 3.927010 3.007643 5.119232 4.213447 4.179372 26 H 6.366787 5.607414 6.603848 5.961107 6.916888 27 H 6.909281 5.490054 6.163106 7.219134 7.502166 28 H 5.819163 4.719408 4.125435 6.243152 6.676471 29 H 4.843848 4.802485 3.989065 4.395074 5.840295 30 H 3.203184 3.968304 2.405459 3.121344 4.304706 11 12 13 14 15 11 C 0.000000 12 C 1.537256 0.000000 13 C 2.510452 1.489298 0.000000 14 C 2.892002 2.588255 1.433560 0.000000 15 C 2.543707 3.038265 2.531970 1.509400 0.000000 16 C 1.535551 2.534093 2.819548 2.552937 1.541555 17 H 1.104978 2.177059 3.439574 3.959076 3.501817 18 H 2.183505 1.108355 2.137786 3.315606 3.914606 19 H 2.946393 3.667805 3.241417 2.142979 1.110657 20 H 2.171506 2.766196 3.036971 2.961537 2.176118 21 H 4.396583 3.892845 2.990862 2.762876 3.153345 22 H 6.269405 5.259697 4.538074 4.972577 5.738035 23 H 6.570708 5.224088 4.289216 4.943925 6.200383 24 H 4.569223 3.035067 2.842356 4.166212 5.327868 25 H 2.180262 1.110859 2.126233 3.300793 3.691193 26 H 1.106981 2.175155 2.941439 3.121244 2.779714 27 H 2.178356 3.492445 3.890479 3.481730 2.180916 28 H 3.485458 3.932159 3.287679 2.152680 1.108050 29 H 3.790882 3.471087 2.209867 1.085656 2.191059 30 H 5.493389 4.566390 3.105176 2.869530 4.188548 16 17 18 19 20 16 C 0.000000 17 H 2.179875 0.000000 18 H 3.477723 2.621895 0.000000 19 H 2.174986 3.889929 4.349940 0.000000 20 H 1.107085 2.530820 3.829502 3.067386 0.000000 21 H 3.609975 5.104171 4.867251 4.196052 3.056123 22 H 5.926358 6.768658 5.961137 6.786650 5.208670 23 H 6.635200 7.225427 5.538166 7.064442 6.264050 24 H 5.280058 5.035087 2.919407 6.080456 5.137999 25 H 2.960782 2.403412 1.770412 4.492410 2.774254 26 H 2.173317 1.769955 2.406872 2.759987 3.087361 27 H 1.104922 2.480728 4.327216 2.406043 1.770650 28 H 2.179661 4.330295 4.892341 1.768619 2.412019 29 H 3.490038 4.889118 3.991831 2.398194 3.991484 30 H 5.230809 6.466757 5.046313 4.788308 5.237101 21 22 23 24 25 21 H 0.000000 22 H 2.754784 0.000000 23 H 3.957518 2.454306 0.000000 24 H 4.431214 4.111906 3.023895 0.000000 25 H 3.779485 4.716789 4.957304 2.780743 0.000000 26 H 5.163407 7.137852 7.185566 5.097637 3.068626 27 H 4.496263 6.889532 7.721219 6.348190 3.900811 28 H 2.828301 5.571987 6.339462 5.945080 4.397826 29 H 3.405693 5.500806 5.147690 4.663779 4.263391 30 H 3.014783 3.879235 3.033764 4.035195 4.893675 26 27 28 29 30 26 H 0.000000 27 H 2.531776 0.000000 28 H 3.834581 2.598424 0.000000 29 H 3.776983 4.292615 2.664256 0.000000 30 H 5.812609 6.212550 4.259732 2.571311 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239157 0.6720782 0.5992324 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7321955521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000317 0.000064 -0.000203 Rot= 1.000000 -0.000066 -0.000040 0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.860735207513E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.55D-03 Max=7.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.42D-03 Max=3.14D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.14D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.96D-05 Max=1.58D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.79D-05 Max=2.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.80D-06 Max=5.72D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=9.14D-07 Max=1.71D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 87 RMS=1.62D-07 Max=1.61D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D-08 Max=2.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=4.43D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063312 0.000220308 -0.000387632 2 6 0.001053337 0.000932014 0.000266045 3 6 -0.022542693 -0.004728932 0.001557204 4 6 -0.001768035 0.004922091 0.002633212 5 6 0.000870498 -0.000216918 0.002356211 6 6 0.000781949 -0.000830703 -0.000144660 7 1 0.000004554 0.000075036 -0.000043314 8 1 0.000324332 0.000261771 -0.000353742 9 1 -0.000116731 -0.000142250 0.000039370 10 1 0.000182407 -0.000131553 -0.000006337 11 6 0.000064179 -0.000675454 -0.000940620 12 6 -0.001233476 0.002376903 -0.001583186 13 6 0.002729302 0.006861755 -0.000926317 14 6 0.013288229 -0.006621176 -0.000842285 15 6 0.007507556 -0.002249651 0.001068891 16 6 0.002614048 -0.000734224 -0.001225414 17 1 -0.000041900 -0.000121770 -0.000042735 18 1 -0.000282292 0.000333925 0.000082795 19 1 0.000815888 0.000074724 -0.000142805 20 1 0.000055376 0.000068863 0.000029690 21 1 0.000407661 -0.000365309 0.000422425 22 1 -0.000046135 0.000028881 0.000055673 23 1 0.000010467 -0.000117897 -0.000052339 24 1 0.000341678 0.000105522 0.000173781 25 1 -0.000109237 0.000120004 -0.000075447 26 1 -0.000057415 -0.000107303 -0.000044705 27 1 0.000205128 -0.000221148 -0.000294390 28 1 0.000137507 -0.000174859 0.000221011 29 1 -0.001764063 0.002082180 -0.001357782 30 1 -0.003368806 -0.001024831 -0.000442598 ------------------------------------------------------------------- Cartesian Forces: Max 0.022542693 RMS 0.003266561 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 = 0.000000748 at pt 18 Maximum DWI gradient std dev = 0.006191941 at pt 16 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 0.87690 # 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 2.252241 -0.480803 1.284649 2 6 0 1.441427 -1.556823 0.500996 3 6 0 1.106533 -1.015449 -0.859964 4 6 0 0.848022 0.421624 -0.792678 5 6 0 1.994585 1.328153 -0.580573 6 6 0 2.942693 0.596122 0.412950 7 1 0 1.562544 0.026958 1.985657 8 1 0 2.016807 -2.495570 0.422288 9 1 0 2.528687 1.554403 -1.522125 10 1 0 3.419582 1.340006 1.075037 11 6 0 -2.709429 1.113553 0.449759 12 6 0 -1.260452 1.542510 0.168689 13 6 0 -0.496084 0.494968 -0.561447 14 6 0 -1.028910 -0.779344 -0.966946 15 6 0 -2.275903 -1.286871 -0.277516 16 6 0 -2.780491 -0.366475 0.852330 17 1 0 -3.140899 1.747055 1.245769 18 1 0 -1.246549 2.490300 -0.405754 19 1 0 -3.079340 -1.402024 -1.035660 20 1 0 -2.168985 -0.531125 1.760389 21 1 0 0.526366 -1.805135 1.071785 22 1 0 3.017160 -0.983416 1.902025 23 1 0 3.756578 0.118163 -0.163223 24 1 0 1.662793 2.299058 -0.169057 25 1 0 -0.741064 1.761174 1.126324 26 1 0 -3.328672 1.283244 -0.451984 27 1 0 -3.817274 -0.636881 1.122414 28 1 0 -2.094487 -2.302859 0.124658 29 1 0 -0.905090 -1.151819 -1.979658 30 1 0 1.624257 -1.444469 -1.706320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558637 0.000000 3 C 2.489550 1.502482 0.000000 4 C 2.664863 2.437207 1.461689 0.000000 5 C 2.611085 3.130313 2.521739 1.476952 0.000000 6 C 1.548016 2.626162 2.754806 2.423145 1.556234 7 H 1.106759 2.174224 3.064656 2.895764 2.909520 8 H 2.204173 1.103858 2.159520 3.369306 3.953111 9 H 3.477998 3.867154 3.010834 2.154046 1.105882 10 H 2.173009 3.554467 3.826563 3.308277 2.184445 11 C 5.277991 4.935904 4.561754 3.831172 4.820310 12 C 4.204542 4.125099 3.633717 2.574155 3.347030 13 C 3.451592 3.015391 2.222354 1.365822 2.626403 14 C 3.990584 2.976893 2.151118 2.235077 3.705719 15 C 4.857385 3.807558 3.442934 3.597674 5.016698 16 C 5.052560 4.400563 4.296752 4.061190 5.265579 17 H 5.835308 5.698070 5.486914 4.671566 5.466644 18 H 4.891466 4.942328 4.246596 2.969235 3.447621 19 H 5.887124 4.777301 4.207356 4.336923 5.779764 20 H 4.447032 3.958939 4.222539 4.065491 5.125654 21 H 2.185820 1.106705 2.166069 2.922010 3.834508 22 H 1.104026 2.185089 3.358586 3.733727 3.542923 23 H 2.172125 2.933716 2.965343 2.991320 2.177815 24 H 3.191918 3.919923 3.431142 2.139512 1.105481 25 H 3.743181 4.020374 3.881828 2.828808 3.253426 26 H 6.105272 5.632761 5.012134 4.278228 5.324999 27 H 6.073688 5.374606 5.321374 5.152961 6.367042 28 H 4.853813 3.633302 3.587957 4.113718 5.513810 29 H 4.590719 3.438577 2.306283 2.637811 4.063965 30 H 3.204515 2.217723 1.080932 2.218014 3.015275 6 7 8 9 10 6 C 0.000000 7 H 2.168448 0.000000 8 H 3.227370 3.002270 0.000000 9 H 2.198685 3.946018 4.521620 0.000000 10 H 1.104149 2.449880 4.135880 2.754071 0.000000 11 C 5.675877 4.667915 5.946750 5.614316 6.164984 12 C 4.315292 3.683420 5.206806 4.149286 4.771288 13 C 3.575593 3.308281 4.028111 3.345825 4.327193 14 C 4.423760 4.010440 3.761887 4.290816 5.333893 15 C 5.590720 4.645619 4.514204 5.718914 6.416263 16 C 5.820179 4.505683 5.266123 6.124964 6.434483 17 H 6.247266 5.062465 6.729035 6.312096 6.575313 18 H 4.669896 4.435978 6.016148 4.046553 5.028786 19 H 6.508144 5.719915 5.412224 6.358229 7.362726 20 H 5.405139 3.779750 4.813565 6.098561 5.933204 21 H 3.469689 2.294644 1.766341 4.692991 4.273479 22 H 2.172057 1.773063 2.340286 4.289981 2.498828 23 H 1.105816 3.072424 3.193936 2.327470 1.771935 24 H 2.208363 3.132935 4.843911 1.770615 2.356662 25 H 3.928908 3.008749 5.120683 4.212874 4.182223 26 H 6.367909 5.607526 6.604387 5.960486 6.919100 27 H 6.908024 5.488927 6.162906 7.215715 7.502160 28 H 5.818968 4.718606 4.126555 6.242123 6.676723 29 H 4.856471 4.816893 4.014038 4.395884 5.851763 30 H 3.223910 3.974872 2.406217 3.137700 4.325788 11 12 13 14 15 11 C 0.000000 12 C 1.537055 0.000000 13 C 2.510793 1.488187 0.000000 14 C 2.900734 2.595050 1.439516 0.000000 15 C 2.545371 3.039019 2.534428 1.512577 0.000000 16 C 1.535447 2.534188 2.821235 2.558956 1.542170 17 H 1.105044 2.176700 3.439302 3.967278 3.503330 18 H 2.183427 1.108369 2.137471 3.324586 3.917019 19 H 2.944729 3.664571 3.239856 2.143994 1.110654 20 H 2.171359 2.767472 3.040129 2.966435 2.176153 21 H 4.401821 3.900645 3.000555 2.761803 3.153081 22 H 6.268985 5.261437 4.538413 4.964204 5.732277 23 H 6.570830 5.225851 4.287855 4.934814 6.194999 24 H 4.572164 3.038388 2.840679 4.166348 5.327662 25 H 2.179820 1.111145 2.124114 3.304370 3.690132 26 H 1.106977 2.174853 2.942264 3.131830 2.782850 27 H 2.178028 3.492374 3.891886 3.487219 2.181311 28 H 3.486505 3.935024 3.294460 2.155957 1.107649 29 H 3.780161 3.464258 2.211451 1.086119 2.189670 30 H 5.474760 4.556232 3.093218 2.833436 4.156629 16 17 18 19 20 16 C 0.000000 17 H 2.179839 0.000000 18 H 3.478062 2.620783 0.000000 19 H 2.173976 3.889139 4.348113 0.000000 20 H 1.107078 2.529734 3.830413 3.066774 0.000000 21 H 3.612922 5.108537 4.876177 4.195823 3.059770 22 H 5.924123 6.768148 5.964206 6.780304 5.207756 23 H 6.633211 7.225907 5.542304 7.057045 6.263717 24 H 5.281200 5.038045 2.925213 6.077568 5.139574 25 H 2.959937 2.402847 1.770423 4.488599 2.774100 26 H 2.173318 1.769956 2.407148 2.759258 3.087297 27 H 1.104981 2.481098 4.327029 2.405675 1.770609 28 H 2.179378 4.330551 4.896397 1.768552 2.412511 29 H 3.486265 4.879107 3.982310 2.383505 3.996329 30 H 5.206780 6.450377 5.041369 4.751358 5.219286 21 22 23 24 25 21 H 0.000000 22 H 2.751104 0.000000 23 H 3.957094 2.454682 0.000000 24 H 4.435714 4.110757 3.023288 0.000000 25 H 3.785223 4.717916 4.958952 2.783139 0.000000 26 H 5.169262 7.137835 7.186207 5.101633 3.068418 27 H 4.498287 6.887479 7.719209 6.349707 3.900481 28 H 2.830838 5.570358 6.338705 5.948198 4.399028 29 H 3.433249 5.520857 5.161728 4.666996 4.261403 30 H 3.008873 3.895241 3.061007 4.047056 4.888227 26 27 28 29 30 26 H 0.000000 27 H 2.530680 0.000000 28 H 3.836126 2.595958 0.000000 29 H 3.759929 4.285887 2.677257 0.000000 30 H 5.791829 6.185806 4.233009 2.560850 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7221368 0.6731860 0.5998280 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7738980902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000310 0.000068 -0.000188 Rot= 1.000000 -0.000066 -0.000040 0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.841342624587E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.54D-03 Max=7.22D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.07D-04 Max=6.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.79D-05 Max=1.59D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.71D-05 Max=2.47D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.63D-06 Max=5.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=8.46D-07 Max=1.53D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=1.47D-07 Max=1.52D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.03D-08 Max=2.38D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=3.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110085 0.000243012 -0.000526847 2 6 0.001101576 0.001025254 0.000186953 3 6 -0.027059259 -0.005368171 0.001975454 4 6 -0.001829177 0.005576718 0.002989618 5 6 0.001066754 -0.000258542 0.002731711 6 6 0.000950544 -0.000978713 -0.000148314 7 1 0.000001074 0.000084329 -0.000056922 8 1 0.000386722 0.000318737 -0.000452945 9 1 -0.000125467 -0.000156996 0.000050251 10 1 0.000215407 -0.000155374 -0.000004539 11 6 0.000061180 -0.000797775 -0.001116068 12 6 -0.001500680 0.002877422 -0.001875660 13 6 0.002869077 0.008080055 -0.001086861 14 6 0.016096243 -0.007723987 -0.000839515 15 6 0.008983870 -0.002669944 0.001244123 16 6 0.003149078 -0.000884288 -0.001487302 17 1 -0.000052057 -0.000147049 -0.000049421 18 1 -0.000338698 0.000400355 0.000097814 19 1 0.000981564 0.000093955 -0.000174494 20 1 0.000066739 0.000081276 0.000033975 21 1 0.000489466 -0.000448682 0.000504671 22 1 -0.000060740 0.000027608 0.000059192 23 1 0.000015450 -0.000137985 -0.000060136 24 1 0.000393497 0.000118064 0.000203934 25 1 -0.000129167 0.000145984 -0.000090731 26 1 -0.000070305 -0.000128177 -0.000052629 27 1 0.000247506 -0.000266096 -0.000355213 28 1 0.000172830 -0.000205923 0.000256856 29 1 -0.002039535 0.002425860 -0.001491978 30 1 -0.003933406 -0.001170928 -0.000464976 ------------------------------------------------------------------- Cartesian Forces: Max 0.027059259 RMS 0.003896625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001005 at pt 18 Maximum DWI gradient std dev = 0.004904969 at pt 16 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.05228 # 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 2.252156 -0.480654 1.284286 2 6 0 1.442082 -1.556182 0.501083 3 6 0 1.088972 -1.018847 -0.858635 4 6 0 0.846869 0.425167 -0.790780 5 6 0 1.995288 1.327983 -0.578833 6 6 0 2.943316 0.595490 0.412860 7 1 0 1.562535 0.027589 1.985195 8 1 0 2.019803 -2.493120 0.418655 9 1 0 2.527782 1.553247 -1.521728 10 1 0 3.421238 1.338810 1.075012 11 6 0 -2.709397 1.113038 0.449037 12 6 0 -1.261437 1.544387 0.167481 13 6 0 -0.494291 0.500179 -0.562144 14 6 0 -1.018447 -0.784261 -0.967356 15 6 0 -2.270070 -1.288592 -0.276714 16 6 0 -2.778438 -0.367054 0.851356 17 1 0 -3.141316 1.745910 1.245394 18 1 0 -1.249163 2.493396 -0.405014 19 1 0 -3.071747 -1.401297 -1.037043 20 1 0 -2.168459 -0.530502 1.760650 21 1 0 0.530111 -1.808673 1.075722 22 1 0 3.016663 -0.983234 1.902450 23 1 0 3.756707 0.117105 -0.163678 24 1 0 1.665762 2.299932 -0.167500 25 1 0 -0.742054 1.762318 1.125618 26 1 0 -3.329223 1.282252 -0.452390 27 1 0 -3.815358 -0.638949 1.119659 28 1 0 -2.093091 -2.304455 0.126621 29 1 0 -0.920391 -1.133769 -1.991750 30 1 0 1.594366 -1.453419 -1.709892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557686 0.000000 3 C 2.496949 1.504078 0.000000 4 C 2.664815 2.439044 1.465740 0.000000 5 C 2.609284 3.129004 2.531266 1.476098 0.000000 6 C 1.547635 2.625106 2.767919 2.423396 1.555235 7 H 1.106870 2.173805 3.067027 2.894181 2.907325 8 H 2.203025 1.103815 2.161342 3.369705 3.949229 9 H 3.476556 3.865108 3.020850 2.152282 1.106049 10 H 2.172786 3.553510 3.838880 3.308066 2.183725 11 C 5.277737 4.935811 4.547807 3.828491 4.820455 12 C 4.206351 4.127207 3.625949 2.572134 3.348146 13 C 3.451710 3.018048 2.214061 1.362575 2.623651 14 C 3.982325 2.967555 2.123220 2.230090 3.700693 15 C 4.851804 3.802190 3.419730 3.593959 5.013085 16 C 5.050466 4.398807 4.278523 4.057964 5.263749 17 H 5.835121 5.697838 5.474135 4.668617 5.466916 18 H 4.894685 4.945998 4.243642 2.969804 3.451792 19 H 5.880484 4.771213 4.182066 4.330378 5.773541 20 H 4.446487 3.959108 4.208324 4.063903 5.124836 21 H 2.184621 1.107092 2.162842 2.928175 3.837044 22 H 1.104167 2.184354 3.367618 3.734312 3.541426 23 H 2.172001 2.932454 2.981638 2.992543 2.177424 24 H 3.191113 3.920032 3.438699 2.138646 1.105653 25 H 3.744515 4.021559 3.876183 2.825815 3.253744 26 H 6.105380 5.633043 4.998053 4.276546 5.326209 27 H 6.071810 5.372581 5.301926 5.149610 6.365320 28 H 4.852587 3.632848 3.570580 4.115316 5.514265 29 H 4.606954 3.460337 2.309696 2.644961 4.069120 30 H 3.216218 2.218595 1.081164 2.220947 3.029229 6 7 8 9 10 6 C 0.000000 7 H 2.168249 0.000000 8 H 3.223728 3.002851 0.000000 9 H 2.198317 3.944343 4.516217 0.000000 10 H 1.104256 2.450001 4.132616 2.754507 0.000000 11 C 5.676472 4.667696 5.947322 5.612998 6.166644 12 C 4.317473 3.685049 5.208752 4.148697 4.774235 13 C 3.574473 3.307992 4.030195 3.341059 4.326078 14 C 4.416365 4.004763 3.751292 4.283341 5.328180 15 C 5.586114 4.640843 4.509705 5.713623 6.412596 16 C 5.818697 4.503929 5.265976 6.121686 6.433970 17 H 6.248146 5.062228 6.729787 6.311319 6.577376 18 H 4.674168 4.438350 6.019129 4.049227 5.033507 19 H 6.501566 5.714211 5.406942 6.349722 7.357161 20 H 5.405057 3.779181 4.816053 6.096777 5.933729 21 H 3.470295 2.294537 1.766179 4.694672 4.273788 22 H 2.171780 1.772878 2.339900 4.289259 2.498044 23 H 1.105826 3.072467 3.188922 2.327458 1.771851 24 H 2.207733 3.131819 4.841722 1.770466 2.355692 25 H 3.930836 3.009865 5.122148 4.212360 4.185083 26 H 6.369069 5.607610 6.604864 5.959985 6.921335 27 H 6.906741 5.487728 6.162667 7.212355 7.502122 28 H 5.818678 4.717661 4.127563 6.241104 6.676874 29 H 4.868338 4.830090 4.037652 4.396688 5.862458 30 H 3.244036 3.980962 2.406801 3.153840 4.346228 11 12 13 14 15 11 C 0.000000 12 C 1.536855 0.000000 13 C 2.510932 1.487023 0.000000 14 C 2.909507 2.601827 1.445241 0.000000 15 C 2.547067 3.039806 2.536644 1.515881 0.000000 16 C 1.535350 2.534281 2.822658 2.565023 1.542794 17 H 1.105108 2.176339 3.438863 3.975500 3.504866 18 H 2.183363 1.108385 2.137156 3.333541 3.919457 19 H 2.943062 3.661305 3.237965 2.145141 1.110626 20 H 2.171213 2.768762 3.043109 2.971353 2.176207 21 H 4.407215 3.908652 3.010448 2.760728 3.152868 22 H 6.268535 5.263186 4.538891 4.955551 5.726390 23 H 6.570982 5.227674 4.286783 4.925491 6.189572 24 H 4.575025 3.041637 2.839135 4.166173 5.327308 25 H 2.179395 1.111431 2.122009 3.307869 3.689094 26 H 1.106972 2.174555 2.942877 3.142507 2.786020 27 H 2.177692 3.492293 3.893014 3.492772 2.181699 28 H 3.487556 3.937880 3.300989 2.159313 1.107238 29 H 3.769102 3.457038 2.212492 1.086809 2.187911 30 H 5.456194 4.546095 3.081616 2.797485 4.124928 16 17 18 19 20 16 C 0.000000 17 H 2.179808 0.000000 18 H 3.478407 2.619699 0.000000 19 H 2.172957 3.888350 4.346251 0.000000 20 H 1.107070 2.528634 3.831339 3.066154 0.000000 21 H 3.615951 5.113044 4.885303 4.195606 3.063516 22 H 5.921796 6.767618 5.967296 6.773783 5.206781 23 H 6.631201 7.226425 5.546507 7.049546 6.263388 24 H 5.282214 5.040953 2.930978 6.074471 5.141048 25 H 2.959104 2.402305 1.770443 4.484755 2.773971 26 H 2.173321 1.769960 2.407439 2.758540 3.087230 27 H 1.105042 2.481470 4.326842 2.405306 1.770566 28 H 2.179097 4.330807 4.900431 1.768495 2.413015 29 H 3.481874 4.868692 3.972675 2.368834 4.000264 30 H 5.182817 6.433981 5.036438 4.714664 5.201470 21 22 23 24 25 21 H 0.000000 22 H 2.747320 0.000000 23 H 3.956723 2.455055 0.000000 24 H 4.440263 4.109599 3.022714 0.000000 25 H 3.791156 4.719055 4.960631 2.785456 0.000000 26 H 5.175268 7.137784 7.186886 5.105557 3.068226 27 H 4.500365 6.885332 7.717172 6.351100 3.900168 28 H 2.833334 5.568553 6.337852 5.951123 4.400220 29 H 3.459600 5.539661 5.175111 4.669730 4.258768 30 H 3.003080 3.910629 3.087563 4.058536 4.882616 26 27 28 29 30 26 H 0.000000 27 H 2.529560 0.000000 28 H 3.837674 2.593500 0.000000 29 H 3.742895 4.278616 2.689466 0.000000 30 H 5.771216 6.159126 4.206469 2.550612 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7204417 0.6743070 0.6004251 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8201896755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000298 0.000069 -0.000173 Rot= 1.000000 -0.000064 -0.000039 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818845446894E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.53D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.95D-04 Max=6.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=8.44D-05 Max=1.55D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.62D-05 Max=2.39D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.43D-06 Max=5.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.74D-07 Max=1.36D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.32D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.84D-08 Max=2.33D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173872 0.000254902 -0.000686855 2 6 0.001028858 0.001074705 0.000063599 3 6 -0.031184228 -0.005824038 0.002401498 4 6 -0.001785297 0.006036551 0.003253273 5 6 0.001261908 -0.000304459 0.003027615 6 6 0.001118347 -0.001121947 -0.000147338 7 1 -0.000003850 0.000091765 -0.000072295 8 1 0.000442335 0.000376479 -0.000562382 9 1 -0.000125989 -0.000165610 0.000061440 10 1 0.000246039 -0.000177909 -0.000002596 11 6 0.000046736 -0.000913986 -0.001281586 12 6 -0.001764781 0.003356094 -0.002128943 13 6 0.002832702 0.009109742 -0.001218295 14 6 0.018659419 -0.008552920 -0.000762421 15 6 0.010376606 -0.003040868 0.001388713 16 6 0.003671135 -0.001036432 -0.001743218 17 1 -0.000063993 -0.000172628 -0.000055468 18 1 -0.000391259 0.000459883 0.000108616 19 1 0.001138171 0.000107050 -0.000203666 20 1 0.000078646 0.000092656 0.000037177 21 1 0.000568102 -0.000533907 0.000585791 22 1 -0.000077873 0.000022140 0.000058613 23 1 0.000020808 -0.000157357 -0.000067300 24 1 0.000435334 0.000124933 0.000230064 25 1 -0.000148779 0.000174271 -0.000104944 26 1 -0.000083263 -0.000148682 -0.000060305 27 1 0.000289460 -0.000310594 -0.000413929 28 1 0.000219394 -0.000231805 0.000285877 29 1 -0.002230162 0.002691033 -0.001534787 30 1 -0.004400654 -0.001279064 -0.000455948 ------------------------------------------------------------------- Cartesian Forces: Max 0.031184228 RMS 0.004460941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 28 Maximum DWI gradient std dev = 0.003986244 at pt 24 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.22766 # 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 2.252041 -0.480518 1.283869 2 6 0 1.442596 -1.555594 0.501084 3 6 0 1.071178 -1.022079 -0.857219 4 6 0 0.845892 0.428528 -0.788967 5 6 0 1.996021 1.327804 -0.577141 6 6 0 2.943963 0.594849 0.412780 7 1 0 1.562492 0.028196 1.984677 8 1 0 2.022814 -2.490560 0.414679 9 1 0 2.526992 1.552175 -1.521301 10 1 0 3.422906 1.337602 1.075003 11 6 0 -2.709379 1.112517 0.448306 12 6 0 -1.262458 1.546315 0.166276 13 6 0 -0.492756 0.505337 -0.562828 14 6 0 -1.007791 -0.789029 -0.967668 15 6 0 -2.264132 -1.290316 -0.275927 16 6 0 -2.776326 -0.367653 0.850351 17 1 0 -3.141771 1.744722 1.245022 18 1 0 -1.251824 2.496519 -0.404298 19 1 0 -3.063991 -1.400587 -1.038454 20 1 0 -2.167912 -0.529876 1.760900 21 1 0 0.533948 -1.812384 1.079754 22 1 0 3.016101 -0.983121 1.902813 23 1 0 3.756858 0.116038 -0.164128 24 1 0 1.668653 2.300739 -0.165954 25 1 0 -0.743065 1.763529 1.124900 26 1 0 -3.329798 1.281235 -0.452801 27 1 0 -3.813377 -0.641081 1.116829 28 1 0 -2.091507 -2.306026 0.128537 29 1 0 -0.935036 -1.116155 -2.002464 30 1 0 1.564968 -1.461971 -1.712901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556837 0.000000 3 C 2.504393 1.505847 0.000000 4 C 2.664633 2.440702 1.469583 0.000000 5 C 2.607477 3.127752 2.540813 1.475250 0.000000 6 C 1.547244 2.624176 2.781129 2.423584 1.554272 7 H 1.106978 2.173434 3.069339 2.892556 2.905141 8 H 2.201887 1.103757 2.163278 3.369716 3.945166 9 H 3.475115 3.863183 3.031037 2.150580 1.106215 10 H 2.172582 3.552688 3.851260 3.307839 2.183043 11 C 5.277463 4.935636 4.533598 3.826047 4.820651 12 C 4.208179 4.129317 3.618017 2.570423 3.349343 13 C 3.451972 3.020751 2.205801 1.359786 2.621196 14 C 3.973802 2.957913 2.094904 2.224976 3.695454 15 C 4.846087 3.796571 3.396195 3.590249 5.009410 16 C 5.048281 4.396873 4.259971 4.054840 5.261900 17 H 5.834930 5.697539 5.461094 4.665933 5.467267 18 H 4.897931 4.949670 4.240520 2.970685 3.456047 19 H 5.873662 4.764822 4.156409 4.323782 5.767204 20 H 4.445894 3.959167 4.193866 4.062434 5.124036 21 H 2.183432 1.107449 2.159876 2.934470 3.839758 22 H 1.104305 2.183687 3.376688 3.734734 3.539931 23 H 2.171877 2.931325 2.998093 2.993626 2.177041 24 H 3.190253 3.920120 3.446150 2.137815 1.105824 25 H 3.745888 4.022790 3.870386 2.823101 3.254134 26 H 6.105466 5.633226 4.983713 4.275103 5.327474 27 H 6.069842 5.370357 5.282131 5.146350 6.363580 28 H 4.851152 3.632055 3.552859 4.116784 5.514579 29 H 4.621848 3.480516 2.311997 2.651476 4.073767 30 H 3.227375 2.219339 1.081446 2.223671 3.042796 6 7 8 9 10 6 C 0.000000 7 H 2.168045 0.000000 8 H 3.219979 3.003485 0.000000 9 H 2.197956 3.942672 4.510646 0.000000 10 H 1.104359 2.450142 4.129299 2.754904 0.000000 11 C 5.677105 4.667448 5.947852 5.611794 6.168333 12 C 4.319726 3.686680 5.210670 4.148238 4.777236 13 C 3.573634 3.307793 4.032247 3.336678 4.325225 14 C 4.408754 3.998819 3.740409 4.275796 5.322230 15 C 5.581435 4.635931 4.505045 5.708378 6.408851 16 C 5.817179 4.502080 5.265765 6.118468 6.433415 17 H 6.249079 5.061980 6.730529 6.310665 6.579487 18 H 4.678524 4.440743 6.022037 4.052028 5.038305 19 H 6.494871 5.708335 5.401409 6.341217 7.351477 20 H 5.404969 3.778548 4.818586 6.095072 5.934237 21 H 3.470994 2.294455 1.766061 4.696592 4.274169 22 H 2.171495 1.772694 2.339558 4.288533 2.497301 23 H 1.105840 3.072511 3.183752 2.327441 1.771775 24 H 2.207127 3.130645 4.839330 1.770328 2.354784 25 H 3.932824 3.011011 5.123648 4.211927 4.187985 26 H 6.370277 5.607665 6.605256 5.959622 6.923610 27 H 6.905422 5.486443 6.162363 7.209049 7.502049 28 H 5.818231 4.716519 4.128385 6.240049 6.676868 29 H 4.879300 4.841950 4.059611 4.397402 5.872255 30 H 3.263534 3.986564 2.407117 3.169745 4.365999 11 12 13 14 15 11 C 0.000000 12 C 1.536653 0.000000 13 C 2.510872 1.485823 0.000000 14 C 2.918263 2.608547 1.450702 0.000000 15 C 2.548797 3.040620 2.538593 1.519272 0.000000 16 C 1.535260 2.534369 2.823805 2.571082 1.543422 17 H 1.105171 2.175977 3.438267 3.983687 3.506421 18 H 2.183315 1.108402 2.136849 3.342418 3.921908 19 H 2.941410 3.658022 3.235740 2.146386 1.110577 20 H 2.171070 2.770062 3.045903 2.976260 2.176279 21 H 4.412816 3.916935 3.020601 2.759737 3.152725 22 H 6.268047 5.264948 4.539491 4.946619 5.720327 23 H 6.571170 5.229569 4.285993 4.915964 6.184064 24 H 4.577811 3.044823 2.837723 4.165665 5.326779 25 H 2.178988 1.111716 2.119936 3.311264 3.688079 26 H 1.106968 2.174262 2.943285 3.153220 2.789229 27 H 2.177347 3.492197 3.893847 3.498333 2.182072 28 H 3.488618 3.940720 3.307227 2.162726 1.106823 29 H 3.757864 3.449549 2.213006 1.087707 2.185808 30 H 5.437724 4.536015 3.070374 2.761759 4.093454 16 17 18 19 20 16 C 0.000000 17 H 2.179780 0.000000 18 H 3.478754 2.618656 0.000000 19 H 2.171932 3.887580 4.344368 0.000000 20 H 1.107061 2.527514 3.832279 3.065531 0.000000 21 H 3.619086 5.117737 4.894695 4.195419 3.067382 22 H 5.919348 6.767068 5.970414 6.767041 5.205724 23 H 6.629149 7.226991 5.550790 7.041915 6.263053 24 H 5.283089 5.043827 2.936720 6.071160 5.142409 25 H 2.958287 2.401786 1.770468 4.480896 2.773876 26 H 2.173331 1.769965 2.407747 2.757863 3.087162 27 H 1.105102 2.481843 4.326652 2.404928 1.770523 28 H 2.178826 4.331068 4.904428 1.768450 2.413536 29 H 3.476946 4.858030 3.963067 2.354286 4.003325 30 H 5.158936 6.417599 5.031540 4.678237 5.183674 21 22 23 24 25 21 H 0.000000 22 H 2.743390 0.000000 23 H 3.956413 2.455426 0.000000 24 H 4.444899 4.108424 3.022172 0.000000 25 H 3.797362 4.720229 4.962371 2.787702 0.000000 26 H 5.181480 7.137693 7.187608 5.109421 3.068051 27 H 4.502506 6.883062 7.715085 6.352361 3.899876 28 H 2.835755 5.566488 6.336830 5.953806 4.401398 29 H 3.484639 5.557011 5.187644 4.671952 4.255565 30 H 2.997451 3.925362 3.113389 4.069617 4.876882 26 27 28 29 30 26 H 0.000000 27 H 2.528415 0.000000 28 H 3.839239 2.591062 0.000000 29 H 3.726099 4.270894 2.700811 0.000000 30 H 5.750805 6.132522 4.180087 2.540365 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7188415 0.6754457 0.6010272 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8719268167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000282 0.000066 -0.000158 Rot= 1.000000 -0.000063 -0.000038 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793674572071E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.51D-03 Max=6.84D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.20D-03 Max=2.57D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.80D-04 Max=6.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.97D-05 Max=1.53D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.28D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.19D-06 Max=5.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=7.01D-07 Max=1.20D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 85 RMS=1.18D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=2.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.79D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256532 0.000254323 -0.000865394 2 6 0.000831971 0.001084519 -0.000096535 3 6 -0.034827115 -0.006107865 0.002825035 4 6 -0.001670951 0.006317142 0.003430469 5 6 0.001451757 -0.000357419 0.003240441 6 6 0.001282465 -0.001261219 -0.000144506 7 1 -0.000010091 0.000097554 -0.000089246 8 1 0.000489574 0.000434305 -0.000680626 9 1 -0.000119026 -0.000168867 0.000072527 10 1 0.000273950 -0.000199200 -0.000000669 11 6 0.000020604 -0.001024580 -0.001436440 12 6 -0.002022553 0.003806015 -0.002338887 13 6 0.002659882 0.009944205 -0.001319510 14 6 0.020899617 -0.009091532 -0.000606798 15 6 0.011670007 -0.003354782 0.001503156 16 6 0.004175241 -0.001190358 -0.001989437 17 1 -0.000077831 -0.000198457 -0.000060930 18 1 -0.000439415 0.000511397 0.000114604 19 1 0.001283330 0.000112354 -0.000229687 20 1 0.000091242 0.000102915 0.000039260 21 1 0.000642550 -0.000620055 0.000664863 22 1 -0.000097536 0.000012271 0.000053891 23 1 0.000026425 -0.000176065 -0.000073793 24 1 0.000467272 0.000126125 0.000251931 25 1 -0.000168342 0.000205145 -0.000117782 26 1 -0.000096112 -0.000168794 -0.000067780 27 1 0.000330674 -0.000354401 -0.000469687 28 1 0.000277954 -0.000252373 0.000308012 29 1 -0.002328072 0.002867382 -0.001496914 30 1 -0.004760936 -0.001349682 -0.000419567 ------------------------------------------------------------------- Cartesian Forces: Max 0.034827115 RMS 0.004949631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001191 at pt 28 Maximum DWI gradient std dev = 0.003288602 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.40304 # 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 2.251889 -0.480396 1.283394 2 6 0 1.442942 -1.555057 0.500997 3 6 0 1.053149 -1.025151 -0.855712 4 6 0 0.845069 0.431714 -0.787233 5 6 0 1.996785 1.327612 -0.575500 6 6 0 2.944636 0.594191 0.412709 7 1 0 1.562411 0.028784 1.984098 8 1 0 2.025834 -2.487869 0.410308 9 1 0 2.526325 1.551183 -1.520845 10 1 0 3.424595 1.336369 1.075005 11 6 0 -2.709378 1.111984 0.447560 12 6 0 -1.263521 1.548302 0.165075 13 6 0 -0.491465 0.510444 -0.563500 14 6 0 -0.996972 -0.793609 -0.967865 15 6 0 -2.258062 -1.292041 -0.275155 16 6 0 -2.774140 -0.368280 0.849308 17 1 0 -3.142277 1.743477 1.244649 18 1 0 -1.254540 2.499669 -0.403620 19 1 0 -3.056043 -1.399928 -1.039892 20 1 0 -2.167332 -0.529243 1.761138 21 1 0 0.537895 -1.816304 1.083917 22 1 0 3.015462 -0.983088 1.903106 23 1 0 3.757030 0.114948 -0.164578 24 1 0 1.671473 2.301472 -0.164416 25 1 0 -0.744110 1.764832 1.124169 26 1 0 -3.330401 1.280182 -0.453223 27 1 0 -3.811317 -0.643296 1.113909 28 1 0 -2.089672 -2.307572 0.130409 29 1 0 -0.948834 -1.099145 -2.011796 30 1 0 1.536126 -1.470128 -1.715355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556097 0.000000 3 C 2.511874 1.507779 0.000000 4 C 2.664317 2.442181 1.473242 0.000000 5 C 2.605659 3.126559 2.550384 1.474420 0.000000 6 C 1.546845 2.623385 2.794438 2.423725 1.553346 7 H 1.107082 2.173112 3.071587 2.890884 2.902961 8 H 2.200757 1.103688 2.165287 3.369314 3.940883 9 H 3.473670 3.861385 3.041405 2.148958 1.106379 10 H 2.172395 3.552011 3.863703 3.307611 2.182404 11 C 5.277165 4.935355 4.519123 3.823817 4.820905 12 C 4.210032 4.131420 3.609935 2.569010 3.350635 13 C 3.452357 3.023471 2.197560 1.357416 2.619026 14 C 3.965018 2.947972 2.066201 2.219721 3.690002 15 C 4.840196 3.790648 3.372298 3.586499 5.005648 16 C 5.045986 4.394717 4.241075 4.051781 5.260024 17 H 5.834736 5.697155 5.447790 4.663496 5.467709 18 H 4.901209 4.953336 4.237236 2.971861 3.460401 19 H 5.866630 4.758074 4.130356 4.317108 5.760747 20 H 4.445238 3.959082 4.179154 4.061058 5.123247 21 H 2.182250 1.107770 2.157213 2.940942 3.842685 22 H 1.104439 2.183090 3.385782 3.734996 3.538436 23 H 2.171752 2.930343 3.014708 2.994588 2.176665 24 H 3.189330 3.920181 3.453496 2.137016 1.105993 25 H 3.747320 4.024078 3.864462 2.820665 3.254619 26 H 6.105525 5.633287 4.969112 4.273876 5.328801 27 H 6.067762 5.367887 5.261963 5.143143 6.361811 28 H 4.849443 3.630836 3.534736 4.118065 5.514708 29 H 4.635273 3.498939 2.312994 2.657287 4.077839 30 H 3.237959 2.219935 1.081784 2.226201 3.055949 6 7 8 9 10 6 C 0.000000 7 H 2.167833 0.000000 8 H 3.216100 3.004184 0.000000 9 H 2.197600 3.940997 4.504863 0.000000 10 H 1.104457 2.450298 4.125913 2.755262 0.000000 11 C 5.677782 4.667168 5.948325 5.610714 6.170063 12 C 4.322065 3.688316 5.212550 4.147924 4.780306 13 C 3.573064 3.307667 4.034226 3.332672 4.324625 14 C 4.400937 3.992601 3.729241 4.268192 5.316050 15 C 5.576656 4.630855 4.500181 5.703159 6.405003 16 C 5.815615 4.500120 5.265466 6.115300 6.432813 17 H 6.250079 5.061724 6.731255 6.310149 6.581666 18 H 4.682982 4.443162 6.024854 4.054967 5.043204 19 H 6.488044 5.702267 5.395570 6.332710 7.345665 20 H 5.404867 3.777841 4.821162 6.093439 5.934723 21 H 3.471802 2.294407 1.765987 4.698787 4.274630 22 H 2.171200 1.772513 2.339268 4.287800 2.496602 23 H 1.105856 3.072555 3.178395 2.327416 1.771708 24 H 2.206542 3.129397 4.836701 1.770199 2.353939 25 H 3.934898 3.012205 5.125198 4.211590 4.190955 26 H 6.371540 5.607686 6.605540 5.959405 6.925938 27 H 6.904054 5.485059 6.161967 7.205788 7.501934 28 H 5.817575 4.715128 4.128951 6.238915 6.676654 29 H 4.889245 4.852396 4.079680 4.397955 5.881067 30 H 3.282372 3.991664 2.407084 3.185381 4.385071 11 12 13 14 15 11 C 0.000000 12 C 1.536448 0.000000 13 C 2.510624 1.484602 0.000000 14 C 2.926952 2.615176 1.455885 0.000000 15 C 2.550557 3.041457 2.540267 1.522704 0.000000 16 C 1.535180 2.534449 2.824675 2.577081 1.544050 17 H 1.105231 2.175614 3.437525 3.991786 3.507993 18 H 2.183284 1.108419 2.136554 3.351177 3.924362 19 H 2.939795 3.654742 3.233192 2.147693 1.110512 20 H 2.170928 2.771369 3.048511 2.981122 2.176370 21 H 4.418666 3.925550 3.031059 2.758901 3.152666 22 H 6.267515 5.266725 4.540189 4.937409 5.714046 23 H 6.571395 5.231550 4.285471 4.906250 6.178444 24 H 4.580530 3.047953 2.836432 4.164811 5.326053 25 H 2.178598 1.111996 2.117911 3.314538 3.687090 26 H 1.106964 2.173976 2.943505 3.163915 2.792482 27 H 2.176993 3.492084 3.894386 3.503843 2.182424 28 H 3.489697 3.943538 3.313154 2.166168 1.106409 29 H 3.746604 3.441914 2.213035 1.088789 2.183393 30 H 5.419392 4.526031 3.059503 2.726354 4.062234 16 17 18 19 20 16 C 0.000000 17 H 2.179756 0.000000 18 H 3.479100 2.617664 0.000000 19 H 2.170909 3.886845 4.342477 0.000000 20 H 1.107050 2.526368 3.833233 3.064910 0.000000 21 H 3.622346 5.122650 4.904407 4.195275 3.071385 22 H 5.916753 6.766496 5.973567 6.760042 5.204564 23 H 6.627040 7.227618 5.555166 7.034131 6.262702 24 H 5.283813 5.046683 2.942457 6.067638 5.143649 25 H 2.957488 2.401286 1.770498 4.477041 2.773818 26 H 2.173348 1.769972 2.408071 2.757253 3.087093 27 H 1.105163 2.482216 4.326457 2.404536 1.770481 28 H 2.178570 4.331341 4.908380 1.768417 2.414076 29 H 3.471573 4.847280 3.953625 2.339956 4.005566 30 H 5.135169 6.401276 5.026703 4.642111 5.165933 21 22 23 24 25 21 H 0.000000 22 H 2.739280 0.000000 23 H 3.956173 2.455795 0.000000 24 H 4.449653 4.107225 3.021661 0.000000 25 H 3.803904 4.721460 4.964197 2.789888 0.000000 26 H 5.187942 7.137553 7.188378 5.113236 3.067891 27 H 4.504720 6.880640 7.712934 6.353484 3.899608 28 H 2.838068 5.564090 6.335578 5.956208 4.402564 29 H 3.508292 5.572752 5.199172 4.673651 4.251888 30 H 2.992026 3.939404 3.138437 4.080281 4.871071 26 27 28 29 30 26 H 0.000000 27 H 2.527242 0.000000 28 H 3.840836 2.588659 0.000000 29 H 3.709746 4.262821 2.711244 0.000000 30 H 5.730643 6.106025 4.153861 2.529927 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7173439 0.6766061 0.6016367 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9297694489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000262 0.000061 -0.000144 Rot= 1.000000 -0.000061 -0.000037 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766286701196E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.49D-03 Max=6.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.16D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.63D-04 Max=6.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.41D-05 Max=1.49D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.94D-06 Max=4.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.30D-07 Max=1.06D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 84 RMS=1.08D-07 Max=1.45D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=1.98D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.42D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359408 0.000239977 -0.001059165 2 6 0.000518875 0.001060880 -0.000284392 3 6 -0.037932831 -0.006241970 0.003238100 4 6 -0.001520849 0.006445359 0.003532423 5 6 0.001632448 -0.000419693 0.003373345 6 6 0.001439977 -0.001397466 -0.000142676 7 1 -0.000017492 0.000101926 -0.000107476 8 1 0.000527269 0.000491390 -0.000805334 9 1 -0.000105922 -0.000167898 0.000082975 10 1 0.000298880 -0.000219378 0.000001150 11 6 -0.000016585 -0.001130371 -0.001580410 12 6 -0.002271518 0.004223390 -0.002505447 13 6 0.002396437 0.010596765 -0.001391602 14 6 0.022768151 -0.009352576 -0.000374138 15 6 0.012853744 -0.003609242 0.001590793 16 6 0.004657281 -0.001345324 -0.002222672 17 1 -0.000093521 -0.000224445 -0.000065898 18 1 -0.000483079 0.000554588 0.000115666 19 1 0.001415426 0.000108967 -0.000252077 20 1 0.000104628 0.000111992 0.000040241 21 1 0.000711763 -0.000706011 0.000740232 22 1 -0.000119695 -0.000001908 0.000045160 23 1 0.000032226 -0.000194133 -0.000079546 24 1 0.000490064 0.000122054 0.000269547 25 1 -0.000188038 0.000238590 -0.000129077 26 1 -0.000108662 -0.000188524 -0.000075109 27 1 0.000370854 -0.000397326 -0.000521764 28 1 0.000347893 -0.000267854 0.000323858 29 1 -0.002335891 0.002953949 -0.001395382 30 1 -0.005012427 -0.001385709 -0.000361323 ------------------------------------------------------------------- Cartesian Forces: Max 0.037932831 RMS 0.005358626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001181 at pt 19 Maximum DWI gradient std dev = 0.002740115 at pt 24 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.57842 # 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 2.251694 -0.480291 1.282855 2 6 0 1.443097 -1.554571 0.500822 3 6 0 1.034895 -1.028067 -0.854109 4 6 0 0.844375 0.434734 -0.785573 5 6 0 1.997585 1.327400 -0.573914 6 6 0 2.945340 0.593510 0.412642 7 1 0 1.562291 0.029357 1.983451 8 1 0 2.028854 -2.485031 0.405500 9 1 0 2.525785 1.550265 -1.520360 10 1 0 3.426312 1.335102 1.075017 11 6 0 -2.709397 1.111435 0.446794 12 6 0 -1.264634 1.550355 0.163878 13 6 0 -0.490394 0.515506 -0.564158 14 6 0 -0.986025 -0.797975 -0.967931 15 6 0 -2.251834 -1.293767 -0.274395 16 6 0 -2.771868 -0.368941 0.848223 17 1 0 -3.142843 1.742164 1.244272 18 1 0 -1.257323 2.502844 -0.402990 19 1 0 -3.047883 -1.399353 -1.041355 20 1 0 -2.166711 -0.528602 1.761365 21 1 0 0.541969 -1.820459 1.088232 22 1 0 3.014732 -0.983147 1.903324 23 1 0 3.757225 0.113826 -0.165031 24 1 0 1.674226 2.302125 -0.162886 25 1 0 -0.745202 1.766247 1.123425 26 1 0 -3.331037 1.279086 -0.453659 27 1 0 -3.809163 -0.645612 1.110889 28 1 0 -2.087532 -2.309096 0.132239 29 1 0 -0.961633 -1.082883 -2.019783 30 1 0 1.507914 -1.477890 -1.717265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555468 0.000000 3 C 2.519379 1.509858 0.000000 4 C 2.663871 2.443483 1.476747 0.000000 5 C 2.603825 3.125423 2.559981 1.473616 0.000000 6 C 1.546436 2.622739 2.807841 2.423836 1.552458 7 H 1.107183 2.172837 3.073766 2.889157 2.900777 8 H 2.199634 1.103610 2.167329 3.368483 3.936351 9 H 3.472218 3.859714 3.051956 2.147431 1.106538 10 H 2.172228 3.551485 3.876205 3.307394 2.181810 11 C 5.276838 4.934948 4.504392 3.821773 4.821220 12 C 4.211911 4.133509 3.601721 2.567876 3.352031 13 C 3.452841 3.026183 2.189337 1.355418 2.617117 14 C 3.955981 2.937739 2.037160 2.214315 3.684345 15 C 4.834101 3.784375 3.348023 3.582671 5.001778 16 C 5.043558 4.392304 4.221828 4.048753 5.258110 17 H 5.834537 5.696668 5.434232 4.661282 5.468256 18 H 4.904525 4.956991 4.233805 2.973312 3.464867 19 H 5.859363 4.750926 4.103899 4.310333 5.754165 20 H 4.444503 3.958824 4.164186 4.059747 5.122462 21 H 2.181075 1.108052 2.154890 2.947624 3.845850 22 H 1.104570 2.182561 3.394880 3.735104 3.536937 23 H 2.171629 2.929521 3.031472 2.995454 2.176300 24 H 3.188334 3.920208 3.460739 2.136245 1.106162 25 H 3.748831 4.025434 3.858442 2.818502 3.255214 26 H 6.105552 5.633205 4.954258 4.272840 5.330197 27 H 6.065549 5.365130 5.241411 5.139954 6.360004 28 H 4.847404 3.629119 3.516172 4.119109 5.514610 29 H 4.647150 3.515489 2.312558 2.662348 4.081295 30 H 3.247943 2.220359 1.082186 2.228556 3.068661 6 7 8 9 10 6 C 0.000000 7 H 2.167611 0.000000 8 H 3.212073 3.004956 0.000000 9 H 2.197249 3.939312 4.498833 0.000000 10 H 1.104551 2.450469 4.122446 2.755581 0.000000 11 C 5.678510 4.666854 5.948723 5.609759 6.171841 12 C 4.324502 3.689957 5.214383 4.147762 4.783459 13 C 3.572743 3.307592 4.036096 3.329021 4.324259 14 C 4.392932 3.986107 3.717792 4.260542 5.309649 15 C 5.571755 4.625589 4.495071 5.697946 6.401032 16 C 5.813993 4.498035 5.265053 6.112174 6.432157 17 H 6.251159 5.061460 6.731952 6.309783 6.583931 18 H 4.687557 4.445611 6.027563 4.058057 5.048224 19 H 6.481075 5.695995 5.389374 6.324196 7.339718 20 H 5.404744 3.777048 4.823769 6.091873 5.935180 21 H 3.472732 2.294404 1.765958 4.701283 4.275181 22 H 2.170898 1.772335 2.339035 4.287057 2.495950 23 H 1.105875 3.072596 3.172827 2.327385 1.771649 24 H 2.205976 3.128061 4.833807 1.770080 2.353156 25 H 3.937083 3.013462 5.126809 4.211365 4.194014 26 H 6.372865 5.607672 6.605692 5.959341 6.928330 27 H 6.902629 5.483563 6.161451 7.202562 7.501774 28 H 5.816661 4.713444 4.129196 6.237663 6.676188 29 H 4.898104 4.861394 4.097686 4.398292 5.888845 30 H 3.300515 3.996254 2.406626 3.200712 4.403409 11 12 13 14 15 11 C 0.000000 12 C 1.536240 0.000000 13 C 2.510206 1.483374 0.000000 14 C 2.935525 2.621692 1.460793 0.000000 15 C 2.552347 3.042315 2.541674 1.526130 0.000000 16 C 1.535110 2.534518 2.825277 2.582968 1.544672 17 H 1.105290 2.175250 3.436655 3.999751 3.509576 18 H 2.183271 1.108435 2.136275 3.359787 3.926812 19 H 2.938233 3.651485 3.230348 2.149023 1.110436 20 H 2.170789 2.772682 3.050943 2.985906 2.176475 21 H 4.424797 3.934543 3.041857 2.758269 3.152696 22 H 6.266930 5.268518 4.540962 4.927926 5.707510 23 H 6.571663 5.233628 4.285197 4.896371 6.172687 24 H 4.583187 3.051037 2.835244 4.163611 5.325113 25 H 2.178227 1.112271 2.115943 3.317680 3.686127 26 H 1.106959 2.173698 2.943555 3.174545 2.795780 27 H 2.176631 3.491952 3.894638 3.509247 2.182748 28 H 3.490801 3.946330 3.318763 2.169603 1.106001 29 H 3.735467 3.434258 2.212636 1.090027 2.180704 30 H 5.401247 4.516192 3.049019 2.691379 4.031312 16 17 18 19 20 16 C 0.000000 17 H 2.179734 0.000000 18 H 3.479444 2.616733 0.000000 19 H 2.169893 3.886159 4.340594 0.000000 20 H 1.107039 2.525192 3.834199 3.064296 0.000000 21 H 3.625744 5.127813 4.914483 4.195176 3.075540 22 H 5.913986 6.765900 5.976761 6.752752 5.203279 23 H 6.624863 7.228316 5.559651 7.026175 6.262326 24 H 5.284382 5.049535 2.948205 6.063906 5.144759 25 H 2.956712 2.400806 1.770532 4.473213 2.773804 26 H 2.173375 1.769980 2.408411 2.756736 3.087024 27 H 1.105224 2.482589 4.326256 2.404127 1.770440 28 H 2.178336 4.331628 4.912279 1.768397 2.414639 29 H 3.465851 4.836592 3.944476 2.325922 4.007058 30 H 5.111559 6.385060 5.021962 4.606333 5.148289 21 22 23 24 25 21 H 0.000000 22 H 2.734963 0.000000 23 H 3.956008 2.456163 0.000000 24 H 4.454549 4.105995 3.021183 0.000000 25 H 3.810841 4.722766 4.966131 2.792022 0.000000 26 H 5.194687 7.137356 7.189199 5.117012 3.067746 27 H 4.507008 6.878039 7.710703 6.354464 3.899369 28 H 2.840240 5.561293 6.334043 5.958295 4.403717 29 H 3.530523 5.586788 5.209590 4.674837 4.247839 30 H 2.986841 3.952713 3.162655 4.090510 4.865231 26 27 28 29 30 26 H 0.000000 27 H 2.526040 0.000000 28 H 3.842476 2.586300 0.000000 29 H 3.694010 4.254496 2.720743 0.000000 30 H 5.710784 6.079675 4.127808 2.519168 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7159538 0.6777916 0.6022556 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9941969872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000239 0.000053 -0.000131 Rot= 1.000000 -0.000058 -0.000035 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737135700851E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.47D-03 Max=6.48D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.12D-03 Max=2.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.50D-04 Max=5.84D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.81D-05 Max=1.43D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.43D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.63D-07 Max=9.26D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 81 RMS=1.01D-07 Max=1.37D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.43D-08 Max=1.76D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.24D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483405 0.000210998 -0.001264284 2 6 0.000105053 0.001010367 -0.000490223 3 6 -0.040470115 -0.006252093 0.003634765 4 6 -0.001363328 0.006450997 0.003571963 5 6 0.001800706 -0.000492729 0.003433453 6 6 0.001588172 -0.001531754 -0.000144338 7 1 -0.000025908 0.000105139 -0.000126627 8 1 0.000554662 0.000546828 -0.000933534 9 1 -0.000088281 -0.000163959 0.000092234 10 1 0.000320626 -0.000238620 0.000002788 11 6 -0.000063753 -0.001232352 -0.001713582 12 6 -0.002509632 0.004606798 -0.002631274 13 6 0.002083874 0.011090639 -0.001437100 14 6 0.024238271 -0.009365268 -0.000070852 15 6 0.013920793 -0.003805799 0.001656752 16 6 0.005113799 -0.001500308 -0.002440006 17 1 -0.000110903 -0.000250467 -0.000070481 18 1 -0.000522489 0.000589713 0.000112031 19 1 0.001533280 0.000096588 -0.000270474 20 1 0.000118854 0.000119891 0.000040165 21 1 0.000774686 -0.000790470 0.000809807 22 1 -0.000144080 -0.000020132 0.000032826 23 1 0.000038154 -0.000211586 -0.000084504 24 1 0.000504855 0.000113392 0.000283072 25 1 -0.000207989 0.000274385 -0.000138813 26 1 -0.000120745 -0.000207923 -0.000082347 27 1 0.000409756 -0.000439090 -0.000569536 28 1 0.000427764 -0.000278652 0.000334418 29 1 -0.002263719 0.002956955 -0.001249225 30 1 -0.005158954 -0.001391488 -0.000287075 ------------------------------------------------------------------- Cartesian Forces: Max 0.040470115 RMS 0.005687297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 19 Maximum DWI gradient std dev = 0.002337441 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.75380 # 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 2.251448 -0.480207 1.282246 2 6 0 1.443042 -1.554133 0.500561 3 6 0 1.016435 -1.030836 -0.852405 4 6 0 0.843785 0.437600 -0.783980 5 6 0 1.998420 1.327162 -0.572384 6 6 0 2.946077 0.592799 0.412575 7 1 0 1.562129 0.029919 1.982729 8 1 0 2.031863 -2.482032 0.400221 9 1 0 2.525369 1.549412 -1.519852 10 1 0 3.428061 1.333790 1.075036 11 6 0 -2.709438 1.110865 0.446005 12 6 0 -1.265800 1.552482 0.162686 13 6 0 -0.489519 0.520535 -0.564802 14 6 0 -0.974988 -0.802109 -0.967851 15 6 0 -2.245430 -1.295494 -0.273642 16 6 0 -2.769498 -0.369642 0.847093 17 1 0 -3.143481 1.740770 1.243888 18 1 0 -1.260183 2.506047 -0.402417 19 1 0 -3.039492 -1.398892 -1.042838 20 1 0 -2.166039 -0.527949 1.761579 21 1 0 0.546176 -1.824874 1.092711 22 1 0 3.013900 -0.983310 1.903458 23 1 0 3.757442 0.112661 -0.165489 24 1 0 1.676920 2.302694 -0.161361 25 1 0 -0.746353 1.767797 1.122665 26 1 0 -3.331707 1.277934 -0.454115 27 1 0 -3.806900 -0.648045 1.107760 28 1 0 -2.085040 -2.310597 0.134033 29 1 0 -0.973324 -1.067481 -2.026492 30 1 0 1.480404 -1.485263 -1.718647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554949 0.000000 3 C 2.526891 1.512068 0.000000 4 C 2.663301 2.444617 1.480134 0.000000 5 C 2.601972 3.124342 2.569603 1.472846 0.000000 6 C 1.546021 2.622246 2.821327 2.423936 1.551608 7 H 1.107279 2.172608 3.075868 2.887369 2.898584 8 H 2.198519 1.103529 2.169363 3.367212 3.931544 9 H 3.470754 3.858171 3.062686 2.146010 1.106691 10 H 2.172082 3.551115 3.888756 3.307202 2.181263 11 C 5.276476 4.934398 4.489419 3.819888 4.821601 12 C 4.213819 4.135582 3.593403 2.567000 3.353541 13 C 3.453400 3.028867 2.181139 1.353742 2.615444 14 C 3.946700 2.927225 2.007838 2.208760 3.678497 15 C 4.827773 3.777713 3.323368 3.578730 4.997783 16 C 5.040980 4.389601 4.202233 4.045721 5.256150 17 H 5.834335 5.696061 5.420438 4.659269 5.468918 18 H 4.907887 4.960631 4.230251 2.975020 3.469461 19 H 5.851840 4.743342 4.077043 4.303434 5.747456 20 H 4.443673 3.958369 4.148969 4.058472 5.121673 21 H 2.179909 1.108292 2.152932 2.954544 3.849271 22 H 1.104695 2.182098 3.403954 3.735065 3.535431 23 H 2.171508 2.928869 3.048370 2.996251 2.175944 24 H 3.187259 3.920198 3.467882 2.135497 1.106330 25 H 3.750439 4.026870 3.852359 2.816604 3.255938 26 H 6.105541 5.632960 4.939170 4.271967 5.331667 27 H 6.063183 5.362050 5.220473 5.136747 6.358150 28 H 4.844981 3.626837 3.497141 4.119872 5.514251 29 H 4.657444 3.530107 2.310620 2.666644 4.084117 30 H 3.257300 2.220591 1.082657 2.230760 3.080908 6 7 8 9 10 6 C 0.000000 7 H 2.167378 0.000000 8 H 3.207885 3.005808 0.000000 9 H 2.196902 3.937608 4.492524 0.000000 10 H 1.104640 2.450650 4.118888 2.755865 0.000000 11 C 5.679293 4.666503 5.949029 5.608932 6.173675 12 C 4.327048 3.691603 5.216159 4.147759 4.786705 13 C 3.572648 3.307548 4.037827 3.325697 4.324105 14 C 4.384758 3.979341 3.706065 4.252864 5.303045 15 C 5.566713 4.620112 4.489677 5.692719 6.396918 16 C 5.812306 4.495811 5.264500 6.109077 6.431437 17 H 6.252331 5.061192 6.732609 6.309575 6.586297 18 H 4.692266 4.448098 6.030152 4.061307 5.053384 19 H 6.473956 5.689505 5.382774 6.315672 7.333633 20 H 5.404592 3.776157 4.826398 6.090363 5.935601 21 H 3.473795 2.294461 1.765974 4.704094 4.275831 22 H 2.170588 1.772162 2.338864 4.286303 2.495348 23 H 1.105895 3.072635 3.167031 2.327350 1.771596 24 H 2.205426 3.126627 4.830627 1.769971 2.352434 25 H 3.939402 3.014799 5.128494 4.211265 4.197185 26 H 6.374256 5.607618 6.605688 5.959432 6.930792 27 H 6.901136 5.481941 6.160785 7.199360 7.501559 28 H 5.815448 4.711426 4.129060 6.236255 6.675427 29 H 4.905842 4.868949 4.113519 4.398371 5.895572 30 H 3.317929 4.000330 2.405672 3.215699 4.420983 11 12 13 14 15 11 C 0.000000 12 C 1.536029 0.000000 13 C 2.509633 1.482149 0.000000 14 C 2.943938 2.628076 1.465440 0.000000 15 C 2.554166 3.043193 2.542825 1.529502 0.000000 16 C 1.535051 2.534577 2.825627 2.588690 1.545282 17 H 1.105347 2.174887 3.435673 4.007541 3.511167 18 H 2.183276 1.108450 2.136013 3.368226 3.929251 19 H 2.936744 3.648270 3.227240 2.150337 1.110354 20 H 2.170652 2.774001 3.053209 2.990577 2.176592 21 H 4.431233 3.943950 3.053025 2.757881 3.152813 22 H 6.266286 5.270329 4.541784 4.918179 5.700682 23 H 6.571977 5.235814 4.285148 4.886357 6.166772 24 H 4.585792 3.054084 2.834134 4.162072 5.323945 25 H 2.177873 1.112540 2.114041 3.320684 3.685195 26 H 1.106953 2.173428 2.943457 3.185063 2.799125 27 H 2.176260 3.491800 3.894619 3.514487 2.183037 28 H 3.491934 3.949095 3.324058 2.172993 1.105603 29 H 3.724584 3.426697 2.211877 1.091396 2.177780 30 H 5.383343 4.506545 3.038945 2.656943 4.000736 16 17 18 19 20 16 C 0.000000 17 H 2.179713 0.000000 18 H 3.479785 2.615871 0.000000 19 H 2.168891 3.885538 4.338736 0.000000 20 H 1.107027 2.523982 3.835178 3.063693 0.000000 21 H 3.629288 5.133249 4.924960 4.195122 3.079855 22 H 5.911023 6.765278 5.980006 6.745141 5.201851 23 H 6.622605 7.229096 5.564261 7.018037 6.261917 24 H 5.284789 5.052400 2.953986 6.059974 5.145733 25 H 2.955961 2.400344 1.770568 4.469430 2.773837 26 H 2.173414 1.769989 2.408765 2.756335 3.086956 27 H 1.105286 2.482960 4.326049 2.403696 1.770403 28 H 2.178128 4.331934 4.916119 1.768392 2.415222 29 H 3.459872 4.826100 3.935735 2.312241 4.007885 30 H 5.088153 6.369005 5.017354 4.570956 5.130786 21 22 23 24 25 21 H 0.000000 22 H 2.730422 0.000000 23 H 3.955925 2.456532 0.000000 24 H 4.459607 4.104731 3.020734 0.000000 25 H 3.818221 4.724164 4.968197 2.794117 0.000000 26 H 5.201737 7.137094 7.190077 5.120760 3.067614 27 H 4.509371 6.875235 7.708379 6.355297 3.899162 28 H 2.842233 5.558035 6.332179 5.960038 4.404858 29 H 3.551332 5.599067 5.218833 4.675531 4.243525 30 H 2.981921 3.965251 3.185995 4.100290 4.859414 26 27 28 29 30 26 H 0.000000 27 H 2.524808 0.000000 28 H 3.844171 2.583994 0.000000 29 H 3.679037 4.246011 2.729307 0.000000 30 H 5.691284 6.053519 4.101950 2.508006 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146736 0.6790046 0.6028852 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0655307454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000214 0.000043 -0.000120 Rot= 1.000000 -0.000056 -0.000034 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706657769614E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.45D-03 Max=6.33D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.08D-03 Max=2.01D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.36D-04 Max=5.68D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.20D-05 Max=1.34D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.29D-05 Max=1.88D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=4.06D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.03D-07 Max=8.02D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=9.15D-08 Max=1.22D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=1.53D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.05D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628664 0.000166963 -0.001476324 2 6 -0.000389696 0.000938890 -0.000704203 3 6 -0.042421339 -0.006162692 0.004010503 4 6 -0.001217995 0.006361686 0.003561521 5 6 0.001953944 -0.000577085 0.003429628 6 6 0.001724554 -0.001665246 -0.000151563 7 1 -0.000035211 0.000107416 -0.000146304 8 1 0.000571370 0.000599631 -0.001061861 9 1 -0.000067742 -0.000158287 0.000099956 10 1 0.000339107 -0.000257076 0.000004228 11 6 -0.000119519 -0.001331526 -0.001836247 12 6 -0.002735398 0.004956458 -0.002720546 13 6 0.001754561 0.011451182 -0.001459430 14 6 0.025297138 -0.009164999 0.000292804 15 6 0.014865774 -0.003948578 0.001706639 16 6 0.005541805 -0.001654030 -0.002638744 17 1 -0.000129744 -0.000276371 -0.000074800 18 1 -0.000558065 0.000617388 0.000104125 19 1 0.001636021 0.000075286 -0.000284358 20 1 0.000133930 0.000126643 0.000039102 21 1 0.000830277 -0.000872023 0.000871352 22 1 -0.000170426 -0.000041944 0.000017401 23 1 0.000044150 -0.000228447 -0.000088615 24 1 0.000512945 0.000100942 0.000292722 25 1 -0.000228233 0.000312196 -0.000147032 26 1 -0.000132201 -0.000227073 -0.000089545 27 1 0.000447137 -0.000479400 -0.000612433 28 1 0.000515632 -0.000285278 0.000340938 29 1 -0.002126094 0.002887327 -0.001076532 30 1 -0.005208016 -0.001371953 -0.000202382 ------------------------------------------------------------------- Cartesian Forces: Max 0.042421339 RMS 0.005936589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001095 at pt 19 Maximum DWI gradient std dev = 0.002001159 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 1.92918 # 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 2.251141 -0.480148 1.281562 2 6 0 1.442762 -1.553742 0.500214 3 6 0 0.997796 -1.033468 -0.850594 4 6 0 0.843273 0.440326 -0.782448 5 6 0 1.999294 1.326892 -0.570913 6 6 0 2.946849 0.592051 0.412507 7 1 0 1.561922 0.030476 1.981926 8 1 0 2.034845 -2.478860 0.394442 9 1 0 2.525075 1.548615 -1.519323 10 1 0 3.429845 1.332423 1.075062 11 6 0 -2.709503 1.110269 0.445188 12 6 0 -1.267028 1.554691 0.161497 13 6 0 -0.488817 0.525547 -0.565432 14 6 0 -0.963901 -0.805996 -0.967610 15 6 0 -2.238831 -1.297222 -0.272893 16 6 0 -2.767019 -0.370389 0.845915 17 1 0 -3.144200 1.739284 1.243494 18 1 0 -1.263135 2.509282 -0.401912 19 1 0 -3.030858 -1.398576 -1.044335 20 1 0 -2.165306 -0.527284 1.761779 21 1 0 0.550524 -1.829571 1.097354 22 1 0 3.012953 -0.983589 1.903503 23 1 0 3.757685 0.111445 -0.165952 24 1 0 1.679564 2.303174 -0.159839 25 1 0 -0.747576 1.769500 1.121889 26 1 0 -3.332415 1.276718 -0.454594 27 1 0 -3.804515 -0.650610 1.104515 28 1 0 -2.082153 -2.312077 0.135801 29 1 0 -0.983841 -1.053021 -2.032013 30 1 0 1.453665 -1.492255 -1.719519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554537 0.000000 3 C 2.534389 1.514385 0.000000 4 C 2.662612 2.445591 1.483438 0.000000 5 C 2.600093 3.123314 2.579247 1.472117 0.000000 6 C 1.545599 2.621907 2.834880 2.424039 1.550795 7 H 1.107370 2.172421 3.077886 2.885514 2.896373 8 H 2.197411 1.103447 2.171347 3.365496 3.926439 9 H 3.469276 3.856753 3.073586 2.144702 1.106837 10 H 2.171957 3.550901 3.901340 3.307043 2.180766 11 C 5.276073 4.933689 4.474230 3.818133 4.822049 12 C 4.215759 4.137637 3.585014 2.566362 3.355172 13 C 3.454009 3.031508 2.172985 1.352340 2.613978 14 C 3.937188 2.916446 1.978305 2.203062 3.672479 15 C 4.821182 3.770626 3.298342 3.574645 4.993645 16 C 5.038231 4.386580 4.182302 4.042652 5.254132 17 H 5.834127 5.695323 5.406431 4.657433 5.469705 18 H 4.911304 4.964259 4.226606 2.976969 3.474198 19 H 5.844041 4.735291 4.049801 4.296398 5.740621 20 H 4.442729 3.957691 4.133514 4.057205 5.120871 21 H 2.178755 1.108488 2.151357 2.961721 3.852961 22 H 1.104816 2.181695 3.412974 3.734886 3.533915 23 H 2.171394 2.928394 3.065378 2.997002 2.175601 24 H 3.186098 3.920146 3.474929 2.134766 1.106498 25 H 3.752161 4.028399 3.846251 2.814961 3.256805 26 H 6.105483 5.632537 4.923871 4.271231 5.333214 27 H 6.060641 5.358613 5.199156 5.133488 6.356239 28 H 4.842125 3.623933 3.477629 4.120318 5.513597 29 H 4.666162 3.542781 2.307167 2.670177 4.086305 30 H 3.266009 2.220611 1.083204 2.232834 3.092668 6 7 8 9 10 6 C 0.000000 7 H 2.167133 0.000000 8 H 3.203525 3.006747 0.000000 9 H 2.196559 3.935880 4.485909 0.000000 10 H 1.104724 2.450837 4.115233 2.756117 0.000000 11 C 5.680135 4.666111 5.949224 5.608231 6.175572 12 C 4.329715 3.693257 5.217870 4.147920 4.790054 13 C 3.572756 3.307515 4.039393 3.322667 4.324139 14 C 4.376439 3.972307 3.694068 4.245177 5.296258 15 C 5.561511 4.614403 4.483962 5.687458 6.392644 16 C 5.810544 4.493434 5.263780 6.105996 6.430645 17 H 6.253604 5.060918 6.733212 6.309532 6.588776 18 H 4.697128 4.450630 6.032613 4.064729 5.058706 19 H 6.466681 5.682787 5.375727 6.307134 7.327406 20 H 5.404404 3.775155 4.829030 6.088897 5.935976 21 H 3.475003 2.294595 1.766033 4.707228 4.276587 22 H 2.170272 1.771995 2.338759 4.285535 2.494799 23 H 1.105917 3.072671 3.160996 2.327315 1.771548 24 H 2.204888 3.125085 4.827143 1.769871 2.351770 25 H 3.941875 3.016231 5.130264 4.211298 4.200485 26 H 6.375718 5.607520 6.605506 5.959678 6.933333 27 H 6.899565 5.480180 6.159937 7.196167 7.501283 28 H 5.813896 4.709035 4.128485 6.234655 6.674332 29 H 4.912460 4.875097 4.127126 4.398165 5.901261 30 H 3.334586 4.003888 2.404161 3.230308 4.437767 11 12 13 14 15 11 C 0.000000 12 C 1.535815 0.000000 13 C 2.508924 1.480937 0.000000 14 C 2.952151 2.634314 1.469850 0.000000 15 C 2.556010 3.044094 2.543741 1.532769 0.000000 16 C 1.535005 2.534627 2.825740 2.594197 1.545876 17 H 1.105402 2.174527 3.434594 4.015113 3.512762 18 H 2.183299 1.108463 2.135769 3.376481 3.931680 19 H 2.935346 3.645122 3.223906 2.151592 1.110271 20 H 2.170517 2.775324 3.055321 2.995099 2.176718 21 H 4.437991 3.953802 3.064583 2.757765 3.153010 22 H 6.265575 5.272160 4.542633 4.908176 5.693531 23 H 6.572341 5.238121 4.285305 4.876240 6.160680 24 H 4.588354 3.057104 2.833079 4.160208 5.322542 25 H 2.177538 1.112801 2.112209 3.323550 3.684297 26 H 1.106947 2.173169 2.943228 3.195425 2.802519 27 H 2.175881 3.491629 3.894345 3.519507 2.183283 28 H 3.493100 3.951833 3.329048 2.176301 1.105219 29 H 3.714062 3.419334 2.210834 1.092873 2.174658 30 H 5.365730 4.497140 3.029303 2.623155 3.970553 16 17 18 19 20 16 C 0.000000 17 H 2.179692 0.000000 18 H 3.480122 2.615084 0.000000 19 H 2.167908 3.884994 4.336924 0.000000 20 H 1.107015 2.522733 3.836171 3.063104 0.000000 21 H 3.632978 5.138976 4.935869 4.195102 3.084339 22 H 5.907840 6.764627 5.983310 6.737181 5.200256 23 H 6.620256 7.229966 5.569015 7.009709 6.261465 24 H 5.285034 5.055296 2.959823 6.055853 5.146566 25 H 2.955239 2.399898 1.770607 4.465716 2.773921 26 H 2.173467 1.769999 2.409130 2.756072 3.086888 27 H 1.105348 2.483330 4.325836 2.403238 1.770370 28 H 2.177948 4.332258 4.919902 1.768402 2.415824 29 H 3.453719 4.815918 3.927497 2.298954 4.008131 30 H 5.064998 6.353161 5.012922 4.536032 5.113468 21 22 23 24 25 21 H 0.000000 22 H 2.725641 0.000000 23 H 3.955928 2.456902 0.000000 24 H 4.464846 4.103427 3.020315 0.000000 25 H 3.826092 4.725673 4.970418 2.796183 0.000000 26 H 5.209107 7.136757 7.191014 5.124492 3.067496 27 H 4.511803 6.872199 7.705950 6.355985 3.898989 28 H 2.844009 5.554255 6.329946 5.961414 4.405989 29 H 3.570748 5.609586 5.226875 4.675768 4.239050 30 H 2.977284 3.976984 3.208415 4.109612 4.853669 26 27 28 29 30 26 H 0.000000 27 H 2.523548 0.000000 28 H 3.845930 2.581746 0.000000 29 H 3.664933 4.237445 2.736956 0.000000 30 H 5.672196 6.027602 4.076312 2.496400 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7135041 0.6802474 0.6035264 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1439629345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000187 0.000031 -0.000111 Rot= 1.000000 -0.000053 -0.000032 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675266793711E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.42D-03 Max=6.20D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.05D-03 Max=1.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=5.43D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.23D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.21D-05 Max=1.65D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.64D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.82D-07 Max=7.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=8.17D-08 Max=1.03D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-08 Max=1.30D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-09 Max=9.77D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794601 0.000107932 -0.001690476 2 6 -0.000943479 0.000851152 -0.000916972 3 6 -0.043775008 -0.005994609 0.004361945 4 6 -0.001096435 0.006200461 0.003512069 5 6 0.002090250 -0.000672408 0.003371284 6 6 0.001846979 -0.001799126 -0.000165826 7 1 -0.000045299 0.000108948 -0.000166113 8 1 0.000577327 0.000648759 -0.001186732 9 1 -0.000045733 -0.000151962 0.000105781 10 1 0.000354233 -0.000274922 0.000005438 11 6 -0.000182385 -0.001428805 -0.001948799 12 6 -0.002947706 0.005273599 -0.002778135 13 6 0.001431031 0.011701213 -0.001462439 14 6 0.025939147 -0.008786480 0.000703281 15 6 0.015683784 -0.004043323 0.001746245 16 6 0.005938589 -0.001805050 -0.002816269 17 1 -0.000149777 -0.000301986 -0.000078989 18 1 -0.000590294 0.000638321 0.000092496 19 1 0.001722759 0.000045282 -0.000293225 20 1 0.000149862 0.000132308 0.000037148 21 1 0.000877504 -0.000949201 0.000922691 22 1 -0.000198391 -0.000066765 -0.000000479 23 1 0.000050131 -0.000244769 -0.000091859 24 1 0.000515657 0.000085518 0.000298741 25 1 -0.000248736 0.000351641 -0.000153846 26 1 -0.000142895 -0.000246062 -0.000096759 27 1 0.000482773 -0.000517907 -0.000649930 28 1 0.000609367 -0.000288217 0.000344729 29 1 -0.001939452 0.002758540 -0.000892740 30 1 -0.005169203 -0.001332084 -0.000112258 ------------------------------------------------------------------- Cartesian Forces: Max 0.043775008 RMS 0.006107806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001053 at pt 29 Maximum DWI gradient std dev = 0.001720575 at pt 47 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.10456 # 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 2.250765 -0.480117 1.280799 2 6 0 1.442242 -1.553397 0.499784 3 6 0 0.979013 -1.035970 -0.848671 4 6 0 0.842819 0.442925 -0.780969 5 6 0 2.000208 1.326583 -0.569501 6 6 0 2.947656 0.591259 0.412431 7 1 0 1.561666 0.031029 1.981036 8 1 0 2.037786 -2.475506 0.388142 9 1 0 2.524899 1.547862 -1.518778 10 1 0 3.431668 1.330989 1.075093 11 6 0 -2.709595 1.109642 0.444338 12 6 0 -1.268322 1.556992 0.160309 13 6 0 -0.488263 0.530563 -0.566050 14 6 0 -0.952807 -0.809626 -0.967195 15 6 0 -2.232020 -1.298953 -0.272141 16 6 0 -2.764419 -0.371187 0.844685 17 1 0 -3.145012 1.737694 1.243085 18 1 0 -1.266194 2.512554 -0.401482 19 1 0 -3.021967 -1.398440 -1.045839 20 1 0 -2.164503 -0.526603 1.761964 21 1 0 0.555013 -1.834569 1.102155 22 1 0 3.011876 -0.983994 1.903451 23 1 0 3.757953 0.110167 -0.166422 24 1 0 1.682167 2.303563 -0.158321 25 1 0 -0.748883 1.771379 1.121095 26 1 0 -3.333163 1.275426 -0.455103 27 1 0 -3.801994 -0.653323 1.101147 28 1 0 -2.078828 -2.313540 0.137554 29 1 0 -0.993156 -1.039550 -2.036448 30 1 0 1.427752 -1.498880 -1.719899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554228 0.000000 3 C 2.541844 1.516787 0.000000 4 C 2.661805 2.446413 1.486696 0.000000 5 C 2.598183 3.122337 2.588906 1.471434 0.000000 6 C 1.545175 2.621727 2.848475 2.424159 1.550017 7 H 1.107457 2.172275 3.079807 2.883586 2.894135 8 H 2.196309 1.103368 2.173240 3.363333 3.921017 9 H 3.467778 3.855457 3.084639 2.143511 1.106974 10 H 2.171855 3.550843 3.913935 3.306926 2.180318 11 C 5.275621 4.932809 4.458851 3.816483 4.822570 12 C 4.217735 4.139677 3.576592 2.565944 3.356933 13 C 3.454649 3.034096 2.164901 1.351166 2.612690 14 C 3.927459 2.905423 1.948643 2.197235 3.666313 15 C 4.814299 3.763085 3.272962 3.570390 4.989351 16 C 5.035289 4.383215 4.162051 4.039517 5.252048 17 H 5.833911 5.694442 5.392238 4.655751 5.470627 18 H 4.914790 4.967884 4.222909 2.979146 3.479100 19 H 5.835946 4.726746 4.022201 4.289214 5.733663 20 H 4.441653 3.956768 4.117835 4.055920 5.120044 21 H 2.177620 1.108640 2.150176 2.969169 3.856929 22 H 1.104933 2.181342 3.421902 3.734570 3.532384 23 H 2.171290 2.928104 3.082467 2.997732 2.175272 24 H 3.184846 3.920052 3.481880 2.134049 1.106665 25 H 3.754015 4.030036 3.840158 2.813566 3.257830 26 H 6.105370 5.631922 4.908392 4.270606 5.334843 27 H 6.057901 5.354790 5.177473 5.130147 6.354261 28 H 4.838783 3.620353 3.457631 4.120413 5.512618 29 H 4.673341 3.553544 2.302233 2.672970 4.087878 30 H 3.274052 2.220399 1.083831 2.234803 3.103927 6 7 8 9 10 6 C 0.000000 7 H 2.166875 0.000000 8 H 3.198984 3.007776 0.000000 9 H 2.196220 3.934120 4.478964 0.000000 10 H 1.104803 2.451028 4.111474 2.756344 0.000000 11 C 5.681042 4.665674 5.949292 5.607655 6.177537 12 C 4.332514 3.694921 5.219511 4.148245 4.793518 13 C 3.573045 3.307475 4.040774 3.319899 4.324337 14 C 4.368005 3.965015 3.681813 4.237503 5.289310 15 C 5.556130 4.608439 4.477889 5.682142 6.388192 16 C 5.808696 4.490888 5.262866 6.102916 6.429773 17 H 6.254990 5.060641 6.733749 6.309660 6.591384 18 H 4.702166 4.453218 6.034943 4.068337 5.064215 19 H 6.459246 5.675830 5.368191 6.298579 7.321034 20 H 5.404168 3.774027 4.831650 6.087460 5.936293 21 H 3.476363 2.294828 1.766134 4.710687 4.277457 22 H 2.169951 1.771835 2.338722 4.284752 2.494304 23 H 1.105939 3.072705 3.154715 2.327285 1.771505 24 H 2.204361 3.123424 4.823338 1.769780 2.351162 25 H 3.944527 3.017773 5.132132 4.211477 4.203935 26 H 6.377256 5.607374 6.605123 5.960077 6.935959 27 H 6.897904 5.478264 6.158875 7.192968 7.500936 28 H 5.811966 4.706232 4.127412 6.232829 6.672866 29 H 4.917982 4.879901 4.138504 4.397657 5.905947 30 H 3.350466 4.006928 2.402036 3.244506 4.453742 11 12 13 14 15 11 C 0.000000 12 C 1.535599 0.000000 13 C 2.508094 1.479746 0.000000 14 C 2.960122 2.640397 1.474050 0.000000 15 C 2.557880 3.045021 2.544445 1.535880 0.000000 16 C 1.534972 2.534670 2.825635 2.599437 1.546447 17 H 1.105456 2.174171 3.433431 4.022429 3.514355 18 H 2.183342 1.108473 2.135545 3.384542 3.934100 19 H 2.934055 3.642066 3.220389 2.152745 1.110191 20 H 2.170383 2.776654 3.057292 2.999437 2.176847 21 H 4.445084 3.964128 3.076553 2.757941 3.153272 22 H 6.264787 5.274016 4.543489 4.897931 5.686022 23 H 6.572759 5.240562 4.285648 4.866058 6.154394 24 H 4.590885 3.060111 2.832056 4.158042 5.320896 25 H 2.177220 1.113053 2.110452 3.326278 3.683441 26 H 1.106939 2.172920 2.942888 3.205585 2.805962 27 H 2.175495 3.491441 3.893834 3.524249 2.183478 28 H 3.494304 3.954549 3.333748 2.179484 1.104854 29 H 3.703984 3.412256 2.209579 1.094438 2.171372 30 H 5.348453 4.488023 3.020119 2.590115 3.940800 16 17 18 19 20 16 C 0.000000 17 H 2.179668 0.000000 18 H 3.480456 2.614377 0.000000 19 H 2.166947 3.884540 4.335183 0.000000 20 H 1.107002 2.521443 3.837179 3.062532 0.000000 21 H 3.636812 5.145008 4.947242 4.195101 3.088995 22 H 5.904413 6.763944 5.986690 6.728844 5.198473 23 H 6.617807 7.230939 5.573937 7.001185 6.260961 24 H 5.285114 5.058241 2.965744 6.051561 5.147253 25 H 2.954552 2.399468 1.770648 4.462092 2.774061 26 H 2.173535 1.770010 2.409507 2.755970 3.086821 27 H 1.105412 2.483694 4.325616 2.402746 1.770342 28 H 2.177798 4.332602 4.923628 1.768428 2.416442 29 H 3.447464 4.806132 3.919836 2.286086 4.007881 30 H 5.042130 6.337574 5.008710 4.501605 5.096370 21 22 23 24 25 21 H 0.000000 22 H 2.720612 0.000000 23 H 3.956022 2.457274 0.000000 24 H 4.470281 4.102080 3.019923 0.000000 25 H 3.834497 4.727311 4.972816 2.798237 0.000000 26 H 5.216803 7.136335 7.192016 5.128224 3.067389 27 H 4.514294 6.868905 7.703404 6.356529 3.898854 28 H 2.845520 5.549896 6.327303 5.962404 4.407115 29 H 3.588831 5.618378 5.233725 4.675587 4.234510 30 H 2.972936 3.987885 3.229885 4.118473 4.848049 26 27 28 29 30 26 H 0.000000 27 H 2.522259 0.000000 28 H 3.847762 2.579560 0.000000 29 H 3.651767 4.228859 2.743724 0.000000 30 H 5.653565 6.001958 4.050914 2.484347 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7124441 0.6815216 0.6041798 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2295860495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000159 0.000017 -0.000103 Rot= 1.000000 -0.000051 -0.000030 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643356101015E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.40D-03 Max=6.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=5.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.05D-05 Max=1.08D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.13D-05 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=3.16D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.52D-07 Max=7.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=7.22D-08 Max=8.20D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.03D-08 Max=1.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-09 Max=1.27D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979887 0.000034342 -0.001901573 2 6 -0.001533759 0.000750443 -0.001119777 3 6 -0.044520948 -0.005764520 0.004686147 4 6 -0.001003776 0.005985350 0.003432878 5 6 0.002208359 -0.000777581 0.003267350 6 6 0.001953550 -0.001934587 -0.000188066 7 1 -0.000056112 0.000109893 -0.000185676 8 1 0.000572731 0.000693099 -0.001304432 9 1 -0.000023455 -0.000145881 0.000109490 10 1 0.000365981 -0.000292311 0.000006402 11 6 -0.000250857 -0.001524964 -0.002051661 12 6 -0.003145680 0.005559960 -0.002809046 13 6 0.001127177 0.011858676 -0.001449989 14 6 0.026161169 -0.008259847 0.001144389 15 6 0.016369432 -0.004096600 0.001781039 16 6 0.006301508 -0.001951804 -0.002969968 17 1 -0.000170720 -0.000327119 -0.000083188 18 1 -0.000619662 0.000653306 0.000077663 19 1 0.001792516 0.000006819 -0.000296437 20 1 0.000166624 0.000136962 0.000034403 21 1 0.000915409 -0.001020500 0.000961830 22 1 -0.000227582 -0.000093923 -0.000020088 23 1 0.000055988 -0.000260621 -0.000094236 24 1 0.000514202 0.000067912 0.000301359 25 1 -0.000269423 0.000392264 -0.000159446 26 1 -0.000152706 -0.000265011 -0.000104027 27 1 0.000516433 -0.000554219 -0.000681464 28 1 0.000706837 -0.000287936 0.000347097 29 1 -0.001720278 0.002584927 -0.000709979 30 1 -0.005053070 -0.001276529 -0.000020993 ------------------------------------------------------------------- Cartesian Forces: Max 0.044520948 RMS 0.006201921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001023 at pt 29 Maximum DWI gradient std dev = 0.001489497 at pt 47 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.27994 # 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 2.250309 -0.480121 1.279952 2 6 0 1.441470 -1.553100 0.499273 3 6 0 0.960126 -1.038352 -0.846627 4 6 0 0.842403 0.445411 -0.779535 5 6 0 2.001163 1.326230 -0.568148 6 6 0 2.948502 0.590411 0.412345 7 1 0 1.561354 0.031583 1.980053 8 1 0 2.040667 -2.471962 0.381303 9 1 0 2.524834 1.547141 -1.518223 10 1 0 3.433534 1.329475 1.075128 11 6 0 -2.709717 1.108977 0.443450 12 6 0 -1.269691 1.559398 0.159118 13 6 0 -0.487838 0.535604 -0.566658 14 6 0 -0.941756 -0.812990 -0.966597 15 6 0 -2.224978 -1.300692 -0.271377 16 6 0 -2.761684 -0.372042 0.843401 17 1 0 -3.145927 1.735986 1.242656 18 1 0 -1.269382 2.515874 -0.401136 19 1 0 -3.012811 -1.398519 -1.047334 20 1 0 -2.163617 -0.525905 1.762133 21 1 0 0.559644 -1.839887 1.107100 22 1 0 3.010654 -0.984539 1.903299 23 1 0 3.758249 0.108816 -0.166900 24 1 0 1.684744 2.303857 -0.156805 25 1 0 -0.750289 1.773456 1.120279 26 1 0 -3.333955 1.274044 -0.455646 27 1 0 -3.799320 -0.656201 1.097652 28 1 0 -2.075021 -2.314986 0.139310 29 1 0 -1.001275 -1.027084 -2.039909 30 1 0 1.402707 -1.505156 -1.719809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554015 0.000000 3 C 2.549222 1.519244 0.000000 4 C 2.660883 2.447096 1.489938 0.000000 5 C 2.596238 3.121407 2.598569 1.470800 0.000000 6 C 1.544750 2.621705 2.862083 2.424305 1.549272 7 H 1.107539 2.172165 3.081616 2.881575 2.891863 8 H 2.195211 1.103296 2.174999 3.360722 3.915263 9 H 3.466257 3.854278 3.095824 2.142438 1.107102 10 H 2.171776 3.550938 3.926512 3.306857 2.179920 11 C 5.275114 4.931747 4.443317 3.814914 4.823165 12 C 4.219752 4.141708 3.568180 2.565731 3.358835 13 C 3.455302 3.036630 2.156923 1.350182 2.611555 14 C 3.917532 2.894184 1.918941 2.191298 3.660027 15 C 4.807094 3.755057 3.247248 3.565940 4.984884 16 C 5.032130 4.379478 4.141501 4.036285 5.249887 17 H 5.833685 5.693410 5.377892 4.654204 5.471695 18 H 4.918360 4.971519 4.219205 2.981549 3.484194 19 H 5.827533 4.717681 3.994274 4.281877 5.726589 20 H 4.440421 3.955579 4.101951 4.054589 5.119180 21 H 2.176508 1.108747 2.149394 2.976901 3.861183 22 H 1.105045 2.181029 3.430693 3.734123 3.530832 23 H 2.171200 2.928005 3.099599 2.998462 2.174959 24 H 3.183499 3.919915 3.488737 2.133343 1.106833 25 H 3.756021 4.031803 3.834124 2.812413 3.259032 26 H 6.105195 5.631102 4.892768 4.270071 5.336560 27 H 6.054936 5.350548 5.155442 5.126692 6.352207 28 H 4.834902 3.616042 3.437147 4.120126 5.511282 29 H 4.679043 3.562463 2.295897 2.675057 4.088863 30 H 3.281415 2.219938 1.084542 2.236687 3.114678 6 7 8 9 10 6 C 0.000000 7 H 2.166605 0.000000 8 H 3.194254 3.008901 0.000000 9 H 2.195887 3.932320 4.471667 0.000000 10 H 1.104877 2.451218 4.107602 2.756552 0.000000 11 C 5.682017 4.665187 5.949214 5.607198 6.179576 12 C 4.335460 3.696598 5.221083 4.148740 4.797110 13 C 3.573497 3.307409 4.041957 3.317359 4.324679 14 C 4.359486 3.957475 3.669315 4.229865 5.282230 15 C 5.550553 4.602196 4.471420 5.676750 6.383542 16 C 5.806750 4.488156 5.261727 6.099820 6.428809 17 H 6.256502 5.060359 6.734205 6.309964 6.594135 18 H 4.707409 4.455875 6.037147 4.072149 5.069942 19 H 6.451647 5.668620 5.360124 6.290005 7.314517 20 H 5.403873 3.772756 4.834236 6.086035 5.936540 21 H 3.477884 2.295184 1.766276 4.714473 4.278449 22 H 2.169626 1.771685 2.338755 4.283951 2.493864 23 H 1.105961 3.072739 3.148179 2.327265 1.771464 24 H 2.203840 3.121636 4.819200 1.769697 2.350605 25 H 3.947381 3.019441 5.134112 4.211810 4.207557 26 H 6.378874 5.607173 6.604515 5.960626 6.938678 27 H 6.896143 5.476176 6.157564 7.189746 7.500506 28 H 5.809618 4.702972 4.125784 6.230739 6.670984 29 H 4.922456 4.883435 4.147693 4.396844 5.909683 30 H 3.365555 4.009453 2.399245 3.258270 4.468899 11 12 13 14 15 11 C 0.000000 12 C 1.535382 0.000000 13 C 2.507155 1.478580 0.000000 14 C 2.967807 2.646318 1.478072 0.000000 15 C 2.559777 3.045983 2.544962 1.538780 0.000000 16 C 1.534953 2.534709 2.825325 2.604355 1.546988 17 H 1.105509 2.173821 3.432197 4.029448 3.515943 18 H 2.183404 1.108481 2.135341 3.392407 3.936519 19 H 2.932890 3.639130 3.216733 2.153748 1.110117 20 H 2.170251 2.777994 3.059135 3.003553 2.176976 21 H 4.452522 3.974956 3.088955 2.758430 3.153578 22 H 6.263914 5.275902 4.544334 4.887461 5.678117 23 H 6.573236 5.243153 4.286164 4.855850 6.147897 24 H 4.593401 3.063122 2.831044 4.155599 5.319006 25 H 2.176921 1.113297 2.108771 3.328876 3.682635 26 H 1.106930 2.172682 2.942449 3.215494 2.809458 27 H 2.175102 3.491239 3.893102 3.528651 2.183612 28 H 3.495549 3.957247 3.338174 2.182501 1.104510 29 H 3.694402 3.405533 2.208184 1.096074 2.167952 30 H 5.331549 4.479237 3.011414 2.557915 3.911504 16 17 18 19 20 16 C 0.000000 17 H 2.179640 0.000000 18 H 3.480790 2.613752 0.000000 19 H 2.166010 3.884186 4.333543 0.000000 20 H 1.106990 2.520107 3.838204 3.061976 0.000000 21 H 3.640786 5.151359 4.959110 4.195096 3.093827 22 H 5.900714 6.763224 5.990161 6.720100 5.196476 23 H 6.615244 7.232024 5.579056 6.992458 6.260394 24 H 5.285033 5.061260 2.971785 6.047120 5.147791 25 H 2.953901 2.399054 1.770690 4.458585 2.774263 26 H 2.173619 1.770021 2.409892 2.756053 3.086755 27 H 1.105477 2.484051 4.325392 2.402208 1.770321 28 H 2.177678 4.332965 4.927306 1.768469 2.417068 29 H 3.441162 4.796803 3.912801 2.273641 4.007212 30 H 5.019576 6.322284 5.004762 4.467705 5.079520 21 22 23 24 25 21 H 0.000000 22 H 2.715328 0.000000 23 H 3.956210 2.457651 0.000000 24 H 4.475927 4.100685 3.019557 0.000000 25 H 3.843482 4.729097 4.975417 2.800295 0.000000 26 H 5.224831 7.135818 7.193086 5.131975 3.067292 27 H 4.516832 6.865320 7.700727 6.356931 3.898761 28 H 2.846717 5.544894 6.324209 5.962988 4.408240 29 H 3.605660 5.625502 5.239417 4.675034 4.229989 30 H 2.968874 3.997930 3.250385 4.126876 4.842601 26 27 28 29 30 26 H 0.000000 27 H 2.520942 0.000000 28 H 3.849679 2.577439 0.000000 29 H 3.639571 4.220296 2.749658 0.000000 30 H 5.635426 5.976612 4.025760 2.471871 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7114914 0.6828290 0.6048453 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3224183506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000131 0.000002 -0.000097 Rot= 1.000000 -0.000048 -0.000028 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611303507760E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.38D-03 Max=5.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.97D-04 Max=1.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.94D-04 Max=4.59D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.73D-05 Max=9.04D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.05D-05 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.04D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.18D-07 Max=6.81D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 69 RMS=6.32D-08 Max=6.16D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=8.97D-09 Max=1.06D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.01D-09 Max=8.60D-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 -0.001182423 -0.000053052 -0.002104086 2 6 -0.002137936 0.000638610 -0.001304527 3 6 -0.044647831 -0.005484811 0.004980150 4 6 -0.000940719 0.005729578 0.003331477 5 6 0.002307494 -0.000890833 0.003125924 6 6 0.002042615 -0.002072794 -0.000218716 7 1 -0.000067619 0.000110365 -0.000204649 8 1 0.000558023 0.000731449 -0.001411182 9 1 -0.000001855 -0.000140754 0.000110935 10 1 0.000374363 -0.000309372 0.000007111 11 6 -0.000323493 -0.001620586 -0.002145260 12 6 -0.003328585 0.005817157 -0.002818212 13 6 0.000850353 0.011935951 -0.001425705 14 6 0.025959676 -0.007608844 0.001597734 15 6 0.016916096 -0.004115334 0.001816075 16 6 0.006627827 -0.002092628 -0.003097044 17 1 -0.000192294 -0.000351562 -0.000087541 18 1 -0.000646581 0.000663054 0.000060136 19 1 0.001844133 -0.000039974 -0.000293209 20 1 0.000184196 0.000140699 0.000030987 21 1 0.000942927 -0.001084438 0.000987086 22 1 -0.000257560 -0.000122659 -0.000040606 23 1 0.000061570 -0.000276098 -0.000095755 24 1 0.000509660 0.000048854 0.000300787 25 1 -0.000290148 0.000433699 -0.000164029 26 1 -0.000161532 -0.000284037 -0.000111405 27 1 0.000547850 -0.000587885 -0.000706432 28 1 0.000806014 -0.000284821 0.000349271 29 1 -0.001483895 0.002380474 -0.000537101 30 1 -0.004870327 -0.001209407 0.000067789 ------------------------------------------------------------------- Cartesian Forces: Max 0.044647831 RMS 0.006219287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001006 at pt 29 Maximum DWI gradient std dev = 0.001305098 at pt 47 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.45532 # 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 2.249760 -0.480165 1.279015 2 6 0 1.440437 -1.552849 0.498684 3 6 0 0.941183 -1.040622 -0.844451 4 6 0 0.842006 0.447798 -0.778139 5 6 0 2.002164 1.325825 -0.566852 6 6 0 2.949387 0.589498 0.412244 7 1 0 1.560979 0.032143 1.978969 8 1 0 2.043474 -2.468221 0.373909 9 1 0 2.524875 1.546437 -1.517662 10 1 0 3.435447 1.327865 1.075166 11 6 0 -2.709871 1.108267 0.442518 12 6 0 -1.271144 1.561925 0.157918 13 6 0 -0.487523 0.540696 -0.567257 14 6 0 -0.930800 -0.816077 -0.965805 15 6 0 -2.217685 -1.302445 -0.270592 16 6 0 -2.758799 -0.372962 0.842060 17 1 0 -3.146959 1.734145 1.242202 18 1 0 -1.272723 2.519255 -0.400882 19 1 0 -3.003377 -1.398859 -1.048806 20 1 0 -2.162633 -0.525184 1.762285 21 1 0 0.564415 -1.845547 1.112175 22 1 0 3.009272 -0.985236 1.903041 23 1 0 3.758574 0.107377 -0.167388 24 1 0 1.687311 2.304054 -0.155288 25 1 0 -0.751811 1.775760 1.119436 26 1 0 -3.334795 1.272556 -0.456231 27 1 0 -3.796475 -0.659263 1.094024 28 1 0 -2.070684 -2.316420 0.141091 29 1 0 -1.008236 -1.015606 -2.042505 30 1 0 1.378557 -1.511106 -1.719268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553889 0.000000 3 C 2.556481 1.521723 0.000000 4 C 2.659844 2.447649 1.493194 0.000000 5 C 2.594249 3.120524 2.608220 1.470217 0.000000 6 C 1.544328 2.621842 2.875666 2.424488 1.548559 7 H 1.107616 2.172090 3.083289 2.879468 2.889543 8 H 2.194114 1.103235 2.176577 3.357664 3.909159 9 H 3.464708 3.853211 3.107116 2.141483 1.107221 10 H 2.171722 3.551184 3.939037 3.306840 2.179570 11 C 5.274541 4.930492 4.427664 3.813405 4.823840 12 C 4.221819 4.143744 3.559829 2.565714 3.360890 13 C 3.455951 3.039111 2.149094 1.349352 2.610549 14 C 3.907431 2.882764 1.889304 2.185278 3.653654 15 C 4.799530 3.746511 3.221228 3.561273 4.980230 16 C 5.028726 4.375343 4.120674 4.032926 5.247635 17 H 5.833446 5.692218 5.363427 4.652774 5.472921 18 H 4.922038 4.975188 4.215550 2.984181 3.489514 19 H 5.818779 4.708069 3.966062 4.274386 5.719407 20 H 4.439007 3.954099 4.085881 4.053185 5.118266 21 H 2.175429 1.108809 2.149010 2.984925 3.865728 22 H 1.105153 2.180744 3.439298 3.733545 3.529255 23 H 2.171130 2.928099 3.116731 2.999212 2.174664 24 H 3.182051 3.919736 3.495499 2.132644 1.107001 25 H 3.758203 4.033723 3.828196 2.811499 3.260427 26 H 6.104946 5.630064 4.877038 4.269604 5.338371 27 H 6.051715 5.345856 5.133081 5.123093 6.350062 28 H 4.830418 3.610940 3.416181 4.119424 5.509557 29 H 4.683346 3.569632 2.288273 2.676485 4.089298 30 H 3.288090 2.219208 1.085337 2.238507 3.124920 6 7 8 9 10 6 C 0.000000 7 H 2.166321 0.000000 8 H 3.189325 3.010123 0.000000 9 H 2.195558 3.930472 4.463997 0.000000 10 H 1.104946 2.451404 4.103610 2.756750 0.000000 11 C 5.683066 4.664642 5.948972 5.606859 6.181699 12 C 4.338569 3.698295 5.222588 4.149406 4.800847 13 C 3.574095 3.307304 4.042936 3.315015 4.325145 14 C 4.350921 3.949701 3.656600 4.222288 5.275051 15 C 5.544758 4.595645 4.464515 5.671260 6.378675 16 C 5.804693 4.485215 5.260333 6.096687 6.427739 17 H 6.258153 5.060071 6.734568 6.310450 6.597047 18 H 4.712892 4.458620 6.039237 4.076190 5.075923 19 H 6.443883 5.661142 5.351482 6.281414 7.307853 20 H 5.403506 3.771320 4.836768 6.084604 5.936701 21 H 3.479575 2.295690 1.766459 4.718580 4.279572 22 H 2.169298 1.771546 2.338857 4.283132 2.493479 23 H 1.105982 3.072772 3.141381 2.327261 1.771423 24 H 2.203323 3.119710 4.814718 1.769622 2.350094 25 H 3.950469 3.021257 5.136225 4.212309 4.211377 26 H 6.380577 5.606909 6.603660 5.961324 6.941499 27 H 6.894264 5.473891 6.155965 7.186479 7.499981 28 H 5.806806 4.699205 4.123536 6.228346 6.668642 29 H 4.925945 4.885786 4.154767 4.395725 5.912533 30 H 3.379850 4.011465 2.395742 3.271583 4.483237 11 12 13 14 15 11 C 0.000000 12 C 1.535167 0.000000 13 C 2.506115 1.477447 0.000000 14 C 2.975158 2.652071 1.481947 0.000000 15 C 2.561700 3.046994 2.545317 1.541410 0.000000 16 C 1.534948 2.534749 2.824826 2.608889 1.547494 17 H 1.105560 2.173479 3.430898 4.036122 3.517524 18 H 2.183485 1.108486 2.135161 3.400072 3.938949 19 H 2.931872 3.636351 3.212986 2.154553 1.110055 20 H 2.170119 2.779347 3.060860 3.007408 2.177098 21 H 4.460314 3.986320 3.101810 2.759253 3.153900 22 H 6.262945 5.277826 4.545153 4.876788 5.669778 23 H 6.573777 5.245913 4.286841 4.845665 6.141166 24 H 4.595921 3.066156 2.830027 4.152910 5.316871 25 H 2.176641 1.113530 2.107170 3.331349 3.681890 26 H 1.106920 2.172457 2.941922 3.225096 2.813010 27 H 2.174702 3.491026 3.892161 3.532644 2.183676 28 H 3.496841 3.959937 3.342345 2.185310 1.104191 29 H 3.685341 3.399213 2.206711 1.097767 2.164421 30 H 5.315043 4.470823 3.003211 2.526639 3.882674 16 17 18 19 20 16 C 0.000000 17 H 2.179605 0.000000 18 H 3.481127 2.613213 0.000000 19 H 2.165099 3.883947 4.332041 0.000000 20 H 1.106978 2.518720 3.839250 3.061436 0.000000 21 H 3.644889 5.158042 4.971510 4.195057 3.098837 22 H 5.896711 6.762464 5.993747 6.710918 5.194233 23 H 6.612553 7.233236 5.584409 6.983525 6.259750 24 H 5.284790 5.064379 2.977991 6.042556 5.148178 25 H 2.953294 2.398653 1.770735 4.455225 2.774531 26 H 2.173720 1.770034 2.410283 2.756345 3.086689 27 H 1.105543 2.484397 4.325164 2.401609 1.770308 28 H 2.177588 4.333346 4.930946 1.768527 2.417696 29 H 3.434847 4.787960 3.906421 2.261616 4.006192 30 H 4.997348 6.307317 5.001123 4.434350 5.062932 21 22 23 24 25 21 H 0.000000 22 H 2.709784 0.000000 23 H 3.956494 2.458035 0.000000 24 H 4.481802 4.099236 3.019217 0.000000 25 H 3.853098 4.731055 4.978251 2.802379 0.000000 26 H 5.233192 7.135193 7.194231 5.135767 3.067206 27 H 4.519398 6.861410 7.697900 6.357195 3.898713 28 H 2.847538 5.539176 6.320618 5.963149 4.409368 29 H 3.621331 5.631041 5.244010 4.674153 4.225559 30 H 2.965088 4.007106 3.269909 4.134829 4.837375 26 27 28 29 30 26 H 0.000000 27 H 2.519595 0.000000 28 H 3.851690 2.575384 0.000000 29 H 3.628337 4.211778 2.754814 0.000000 30 H 5.617804 5.951572 4.000841 2.459021 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7106429 0.6841710 0.6055232 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4224251435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000102 -0.000015 -0.000093 Rot= 1.000000 -0.000046 -0.000026 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.579477287571E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.36D-03 Max=5.79D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.93D-04 Max=1.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.81D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.44D-05 Max=7.48D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.83D-06 Max=1.56D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.91D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.84D-07 Max=6.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=5.51D-08 Max=5.50D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=8.54D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001399359 -0.000153312 -0.002292061 2 6 -0.002733782 0.000516136 -0.001463706 3 6 -0.044142501 -0.005164196 0.005240415 4 6 -0.000905035 0.005442550 0.003213961 5 6 0.002387196 -0.001009875 0.002954068 6 6 0.002112639 -0.002214852 -0.000257758 7 1 -0.000079832 0.000110447 -0.000222706 8 1 0.000533847 0.000762497 -0.001503105 9 1 0.000018356 -0.000137122 0.000110041 10 1 0.000379420 -0.000326221 0.000007539 11 6 -0.000398919 -0.001716086 -0.002229998 12 6 -0.003495634 0.006046486 -0.002810340 13 6 0.000603335 0.011940039 -0.001392688 14 6 0.025329802 -0.006850431 0.002043132 15 6 0.017315300 -0.004106504 0.001855979 16 6 0.006914439 -0.002225758 -0.003194350 17 1 -0.000214238 -0.000375074 -0.000092199 18 1 -0.000671379 0.000668146 0.000040309 19 1 0.001876183 -0.000095154 -0.000282627 20 1 0.000202567 0.000143630 0.000027032 21 1 0.000959097 -0.001139474 0.000997018 22 1 -0.000287848 -0.000152135 -0.000061129 23 1 0.000066704 -0.000291332 -0.000096461 24 1 0.000502963 0.000028992 0.000297209 25 1 -0.000310738 0.000475543 -0.000167862 26 1 -0.000169271 -0.000303266 -0.000118930 27 1 0.000576728 -0.000618378 -0.000724131 28 1 0.000905043 -0.000279174 0.000352405 29 1 -0.001243791 0.002158053 -0.000380124 30 1 -0.004631292 -0.001134178 0.000151068 ------------------------------------------------------------------- Cartesian Forces: Max 0.044142501 RMS 0.006159667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001006 at pt 29 Maximum DWI gradient std dev = 0.001167681 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.63070 # 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 2.249104 -0.480255 1.277984 2 6 0 1.439131 -1.552650 0.498022 3 6 0 0.922240 -1.042787 -0.842130 4 6 0 0.841614 0.450098 -0.776771 5 6 0 2.003213 1.325359 -0.565611 6 6 0 2.950315 0.588505 0.412121 7 1 0 1.560533 0.032713 1.977774 8 1 0 2.046191 -2.464276 0.365947 9 1 0 2.525017 1.545734 -1.517101 10 1 0 3.437414 1.326137 1.075206 11 6 0 -2.710061 1.107502 0.441534 12 6 0 -1.272694 1.564593 0.156702 13 6 0 -0.487306 0.545870 -0.567852 14 6 0 -0.920003 -0.818871 -0.964813 15 6 0 -2.210115 -1.304222 -0.269774 16 6 0 -2.755744 -0.373955 0.840659 17 1 0 -3.148124 1.732150 1.241714 18 1 0 -1.276251 2.522715 -0.400731 19 1 0 -2.993654 -1.399512 -1.050228 20 1 0 -2.161533 -0.524436 1.762419 21 1 0 0.569323 -1.851573 1.117359 22 1 0 3.007707 -0.986099 1.902675 23 1 0 3.758931 0.105833 -0.167886 24 1 0 1.689887 2.304152 -0.153768 25 1 0 -0.753467 1.778324 1.118559 26 1 0 -3.335688 1.270939 -0.456866 27 1 0 -3.793435 -0.662530 1.090257 28 1 0 -2.065757 -2.317845 0.142926 29 1 0 -1.014100 -1.005075 -2.044343 30 1 0 1.355310 -1.516757 -1.718297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553842 0.000000 3 C 2.563570 1.524186 0.000000 4 C 2.658684 2.448085 1.496489 0.000000 5 C 2.592209 3.119686 2.617839 1.469688 0.000000 6 C 1.543912 2.622137 2.889178 2.424715 1.547875 7 H 1.107688 2.172045 3.084798 2.877251 2.887163 8 H 2.193017 1.103190 2.177923 3.354160 3.902689 9 H 3.463128 3.852252 3.118480 2.140643 1.107329 10 H 2.171693 3.551575 3.951465 3.306877 2.179269 11 C 5.273892 4.929035 4.411932 3.811934 4.824599 12 C 4.223948 4.145804 3.551595 2.565885 3.363114 13 C 3.456585 3.041551 2.141466 1.348646 2.609654 14 C 3.897183 2.871207 1.859852 2.179206 3.647229 15 C 4.791566 3.737409 3.194931 3.556366 4.975375 16 C 5.025043 4.370778 4.099595 4.029408 5.245278 17 H 5.833192 5.690861 5.348883 4.651446 5.474320 18 H 4.925854 4.978921 4.212006 2.987055 3.495101 19 H 5.809657 4.697884 3.937611 4.266746 5.712133 20 H 4.437381 3.952304 4.069646 4.051678 5.117283 21 H 2.174391 1.108828 2.149019 2.993253 3.870572 22 H 1.105258 2.180472 3.447657 3.732834 3.527646 23 H 2.171086 2.928390 3.133807 2.999999 2.174391 24 H 3.180497 3.919519 3.502160 2.131951 1.107169 25 H 3.760589 4.035832 3.822429 2.810826 3.262038 26 H 6.104612 5.628797 4.861245 4.269189 5.340286 27 H 6.048201 5.340674 5.110411 5.119317 6.347813 28 H 4.825258 3.604977 3.394737 4.118272 5.507403 29 H 4.686340 3.575164 2.279506 2.677301 4.089224 30 H 3.294070 2.218194 1.086217 2.240285 3.134659 6 7 8 9 10 6 C 0.000000 7 H 2.166026 0.000000 8 H 3.184187 3.011446 0.000000 9 H 2.195237 3.928564 4.455931 0.000000 10 H 1.105010 2.451582 4.099485 2.756945 0.000000 11 C 5.684195 4.664030 5.948550 5.606634 6.183913 12 C 4.341865 3.700018 5.224037 4.150251 4.804750 13 C 3.574829 3.307142 4.043707 3.312837 4.325723 14 C 4.342351 3.941709 3.643705 4.214800 5.267809 15 C 5.538722 4.588753 4.457130 5.665646 6.373566 16 C 5.802507 4.482037 5.258648 6.093495 6.426549 17 H 6.259961 5.059775 6.734825 6.311129 6.600143 18 H 4.718660 4.461473 6.041233 4.080492 5.082207 19 H 6.435950 5.653378 5.342220 6.272813 7.301045 20 H 5.403048 3.769691 4.839220 6.083141 5.936757 21 H 3.481446 2.296377 1.766682 4.723009 4.280836 22 H 2.168968 1.771420 2.339028 4.282293 2.493148 23 H 1.106002 3.072809 3.134312 2.327281 1.771381 24 H 2.202806 3.117634 4.809882 1.769553 2.349626 25 H 3.953823 3.023244 5.138498 4.212987 4.215428 26 H 6.382373 5.606573 6.602536 5.962170 6.944437 27 H 6.892250 5.471382 6.154035 7.183145 7.499346 28 H 5.803475 4.694866 4.120595 6.225604 6.665781 29 H 4.928519 4.887041 4.159825 4.394310 5.914567 30 H 3.393354 4.012969 2.391481 3.284440 4.496761 11 12 13 14 15 11 C 0.000000 12 C 1.534955 0.000000 13 C 2.504982 1.476350 0.000000 14 C 2.982118 2.657647 1.485706 0.000000 15 C 2.563653 3.048071 2.545538 1.543708 0.000000 16 C 1.534959 2.534798 2.824145 2.612972 1.547957 17 H 1.105610 2.173146 3.429540 4.042400 3.519093 18 H 2.183587 1.108487 2.135013 3.407535 3.941409 19 H 2.931023 3.633772 3.209203 2.155103 1.110010 20 H 2.169987 2.780720 3.062476 3.010961 2.177208 21 H 4.468470 3.998260 3.115147 2.760436 3.154205 22 H 6.261866 5.279799 4.545937 4.865938 5.660954 23 H 6.574389 5.248865 4.287672 4.835555 6.134178 24 H 4.598467 3.069239 2.828991 4.150011 5.314493 25 H 2.176379 1.113753 2.105651 3.333706 3.681221 26 H 1.106908 2.172244 2.941314 3.234324 2.816624 27 H 2.174293 3.490807 3.891021 3.536151 2.183656 28 H 3.498184 3.962633 3.346279 2.187867 1.103898 29 H 3.676799 3.393327 2.205214 1.099505 2.160795 30 H 5.298948 4.462818 2.995528 2.496364 3.854303 16 17 18 19 20 16 C 0.000000 17 H 2.179561 0.000000 18 H 3.481472 2.612763 0.000000 19 H 2.164214 3.883834 4.330726 0.000000 20 H 1.106966 2.517276 3.840323 3.060909 0.000000 21 H 3.649109 5.165071 4.984490 4.194949 3.104025 22 H 5.892365 6.761657 5.997479 6.701259 5.191709 23 H 6.609716 7.234590 5.590044 6.974381 6.259010 24 H 5.284390 5.067634 2.984415 6.037908 5.148410 25 H 2.952736 2.398267 1.770781 4.452047 2.774872 26 H 2.173840 1.770048 2.410680 2.756877 3.086623 27 H 1.105611 2.484725 4.324933 2.400930 1.770304 28 H 2.177527 4.333741 4.934562 1.768599 2.418314 29 H 3.428538 4.779606 3.900704 2.249996 4.004879 30 H 4.975442 6.292693 4.997843 4.401540 5.046610 21 22 23 24 25 21 H 0.000000 22 H 2.703975 0.000000 23 H 3.956879 2.458429 0.000000 24 H 4.487926 4.097726 3.018898 0.000000 25 H 3.863409 4.733212 4.981355 2.804512 0.000000 26 H 5.241887 7.134445 7.195457 5.139631 3.067128 27 H 4.521970 6.857131 7.694903 6.357328 3.898715 28 H 2.847908 5.532657 6.316471 5.962864 4.410507 29 H 3.635952 5.635089 5.247573 4.672987 4.221279 30 H 2.961558 4.015401 3.288459 4.142347 4.832417 26 27 28 29 30 26 H 0.000000 27 H 2.518218 0.000000 28 H 3.853809 2.573397 0.000000 29 H 3.618024 4.203303 2.759256 0.000000 30 H 5.600707 5.926825 3.976129 2.445859 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7098946 0.6855496 0.6062131 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5295339309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000074 -0.000033 -0.000090 Rot= 1.000000 -0.000044 -0.000024 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548241287432E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.34D-03 Max=6.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.23D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.73D-04 Max=3.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=4.18D-05 Max=7.50D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=9.20D-06 Max=1.52D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.78D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.52D-07 Max=5.14D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 52 RMS=4.81D-08 Max=4.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=6.45D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001627072 -0.000265356 -0.002458976 2 6 -0.003299270 0.000382300 -0.001590345 3 6 -0.042991125 -0.004808097 0.005462280 4 6 -0.000892847 0.005130593 0.003085234 5 6 0.002447242 -0.001132024 0.002757814 6 6 0.002162143 -0.002361819 -0.000304819 7 1 -0.000092789 0.000110183 -0.000239559 8 1 0.000501013 0.000784801 -0.001576207 9 1 0.000036658 -0.000135373 0.000106793 10 1 0.000381220 -0.000342947 0.000007649 11 6 -0.000475834 -0.001811670 -0.002306202 12 6 -0.003645904 0.006248482 -0.002789911 13 6 0.000386034 0.011873240 -0.001353360 14 6 0.024266405 -0.005995383 0.002458871 15 6 0.017556051 -0.004076962 0.001905033 16 6 0.007157578 -0.002349253 -0.003258145 17 1 -0.000236277 -0.000397389 -0.000097346 18 1 -0.000694266 0.000669015 0.000018453 19 1 0.001886930 -0.000159024 -0.000263630 20 1 0.000221732 0.000145885 0.000022666 21 1 0.000962915 -0.001184013 0.000990481 22 1 -0.000317913 -0.000181434 -0.000080649 23 1 0.000071158 -0.000306484 -0.000096407 24 1 0.000494868 0.000008966 0.000290783 25 1 -0.000330965 0.000517434 -0.000171241 26 1 -0.000175820 -0.000322830 -0.000126648 27 1 0.000602716 -0.000645070 -0.000733713 28 1 0.001002268 -0.000271245 0.000357585 29 1 -0.001011313 0.001929025 -0.000242782 30 1 -0.004345536 -0.001053551 0.000226297 ------------------------------------------------------------------- Cartesian Forces: Max 0.042991125 RMS 0.006022531 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= -0.0001140544 Current lowest Hessian eigenvalue = 0.0000816037 Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001016 at pt 29 Maximum DWI gradient std dev = 0.001080750 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.80608 # 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 2.248324 -0.480401 1.276851 2 6 0 1.437542 -1.552506 0.497290 3 6 0 0.903362 -1.044851 -0.839648 4 6 0 0.841212 0.452325 -0.775419 5 6 0 2.004318 1.324825 -0.564425 6 6 0 2.951289 0.587414 0.411973 7 1 0 1.560001 0.033299 1.976456 8 1 0 2.048803 -2.460121 0.357404 9 1 0 2.525255 1.545012 -1.516546 10 1 0 3.439443 1.324266 1.075247 11 6 0 -2.710292 1.106670 0.440486 12 6 0 -1.274356 1.567429 0.155459 13 6 0 -0.487174 0.551160 -0.568448 14 6 0 -0.909437 -0.821349 -0.963617 15 6 0 -2.202238 -1.306039 -0.268905 16 6 0 -2.752496 -0.375031 0.839193 17 1 0 -3.149444 1.729978 1.241182 18 1 0 -1.280007 2.526278 -0.400698 19 1 0 -2.983631 -1.400552 -1.051567 20 1 0 -2.160294 -0.523655 1.762534 21 1 0 0.574365 -1.857997 1.122630 22 1 0 3.005934 -0.987142 1.902198 23 1 0 3.759320 0.104159 -0.168397 24 1 0 1.692499 2.304147 -0.152242 25 1 0 -0.755281 1.781192 1.117637 26 1 0 -3.336641 1.269165 -0.457564 27 1 0 -3.790170 -0.666031 1.086344 28 1 0 -2.060165 -2.319267 0.144855 29 1 0 -1.018945 -0.995424 -2.045523 30 1 0 1.332963 -1.522140 -1.716913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553864 0.000000 3 C 2.570427 1.526585 0.000000 4 C 2.657396 2.448417 1.499842 0.000000 5 C 2.590111 3.118895 2.627397 1.469214 0.000000 6 C 1.543504 2.622588 2.902559 2.424990 1.547217 7 H 1.107756 2.172028 3.086102 2.874901 2.884707 8 H 2.191913 1.103165 2.178981 3.350210 3.895839 9 H 3.461511 3.851399 3.129875 2.139915 1.107426 10 H 2.171689 3.552107 3.963742 3.306970 2.179016 11 C 5.273155 4.927369 4.396166 3.810481 4.825451 12 C 4.226156 4.147919 3.543544 2.566245 3.365529 13 C 3.457194 3.043967 2.134102 1.348041 2.608851 14 C 3.886823 2.859572 1.830728 2.173117 3.640795 15 C 4.783151 3.727706 3.168393 3.551195 4.970300 16 C 5.021040 4.365748 4.078292 4.025696 5.242798 17 H 5.832919 5.689333 5.334301 4.650205 5.475913 18 H 4.929848 4.982763 4.208651 2.990195 3.501012 19 H 5.800134 4.687090 3.908983 4.258971 5.704789 20 H 4.435501 3.950164 4.053268 4.050034 5.116210 21 H 2.173405 1.108805 2.149414 3.001897 3.875728 22 H 1.105359 2.180197 3.455699 3.731986 3.525997 23 H 2.171074 2.928879 3.150761 3.000841 2.174142 24 H 3.178830 3.919269 3.508711 2.131264 1.107338 25 H 3.763216 4.038173 3.816881 2.810398 3.263891 26 H 6.104179 5.627290 4.845440 4.268807 5.342318 27 H 6.044349 5.334959 5.087455 5.115328 6.345442 28 H 4.819327 3.598067 3.372814 4.116626 5.504771 29 H 4.688119 3.579185 2.269767 2.677560 4.088683 30 H 3.299352 2.216879 1.087178 2.242040 3.143908 6 7 8 9 10 6 C 0.000000 7 H 2.165718 0.000000 8 H 3.178826 3.012872 0.000000 9 H 2.194922 3.926583 4.447448 0.000000 10 H 1.105069 2.451750 4.095213 2.757147 0.000000 11 C 5.685414 4.663338 5.947930 5.606520 6.186235 12 C 4.345377 3.701778 5.225449 4.151282 4.808850 13 C 3.575691 3.306908 4.044279 3.310794 4.326401 14 C 4.333829 3.933520 3.630683 4.207435 5.260551 15 C 5.532414 4.581475 4.449215 5.659884 6.368188 16 C 5.800171 4.478585 5.256633 6.090216 6.425219 17 H 6.261948 5.059468 6.734966 6.312011 6.603452 18 H 4.724774 4.464465 6.043167 4.085097 5.088856 19 H 6.427849 5.645303 5.332286 6.264214 7.294097 20 H 5.402478 3.767831 4.841568 6.081621 5.936685 21 H 3.483509 2.297280 1.766944 4.727757 4.282255 22 H 2.168637 1.771310 2.339264 4.281433 2.492867 23 H 1.106019 3.072852 3.126959 2.327333 1.771337 24 H 2.202286 3.115392 4.804680 1.769490 2.349194 25 H 3.957490 3.025431 5.140970 4.213860 4.219750 26 H 6.384273 5.606150 6.601118 5.963167 6.947508 27 H 6.890078 5.468609 6.151725 7.179717 7.498581 28 H 5.799553 4.689875 4.116872 6.222458 6.662331 29 H 4.930256 4.887285 4.162988 4.392606 5.915860 30 H 3.406076 4.013964 2.386425 3.296836 4.509484 11 12 13 14 15 11 C 0.000000 12 C 1.534748 0.000000 13 C 2.503756 1.475296 0.000000 14 C 2.988618 2.663035 1.489378 0.000000 15 C 2.565642 3.049241 2.545655 1.545601 0.000000 16 C 1.534987 2.534865 2.823290 2.616522 1.548368 17 H 1.105659 2.172826 3.428127 4.048214 3.520648 18 H 2.183711 1.108483 2.134904 3.414792 3.943923 19 H 2.930375 3.631452 3.205446 2.155340 1.109986 20 H 2.169854 2.782123 3.063990 3.014160 2.177299 21 H 4.477001 4.010826 3.129001 2.762017 3.154450 22 H 6.260662 5.281838 4.546676 4.854948 5.651587 23 H 6.575077 5.252040 4.288654 4.825581 6.126902 24 H 4.601070 3.072403 2.827926 4.146942 5.311876 25 H 2.176139 1.113965 2.104220 3.335956 3.680649 26 H 1.106893 2.172045 2.940628 3.243094 2.820309 27 H 2.173876 3.490589 3.889688 3.539080 2.183539 28 H 3.499586 3.965351 3.349993 2.190124 1.103636 29 H 3.668746 3.387887 2.203737 1.101279 2.157089 30 H 5.283268 4.455258 2.988385 2.467169 3.826365 16 17 18 19 20 16 C 0.000000 17 H 2.179501 0.000000 18 H 3.481831 2.612405 0.000000 19 H 2.163352 3.883865 4.329660 0.000000 20 H 1.106955 2.515768 3.841428 3.060392 0.000000 21 H 3.653427 5.172463 4.998108 4.194726 3.109390 22 H 5.887629 6.760796 6.001395 6.691078 5.188857 23 H 6.606709 7.236105 5.596019 6.965022 6.258152 24 H 5.283836 5.071067 2.991131 6.033223 5.148480 25 H 2.952236 2.397896 1.770828 4.449099 2.775297 26 H 2.173980 1.770064 2.411080 2.757689 3.086557 27 H 1.105682 2.485028 4.324702 2.400144 1.770311 28 H 2.177494 4.334149 4.938175 1.768686 2.418912 29 H 3.422233 4.771716 3.895637 2.238765 4.003317 30 H 4.953838 6.278421 4.994970 4.369262 5.030543 21 22 23 24 25 21 H 0.000000 22 H 2.697895 0.000000 23 H 3.957365 2.458840 0.000000 24 H 4.494326 4.096147 3.018602 0.000000 25 H 3.874491 4.735605 4.984771 2.806725 0.000000 26 H 5.250917 7.133559 7.196771 5.143604 3.067058 27 H 4.524518 6.852427 7.691707 6.357336 3.898773 28 H 2.847730 5.525230 6.311697 5.962106 4.411665 29 H 3.649639 5.637750 5.250190 4.671575 4.217191 30 H 2.958255 4.022812 3.306048 4.149450 4.827778 26 27 28 29 30 26 H 0.000000 27 H 2.516808 0.000000 28 H 3.856053 2.571480 0.000000 29 H 3.608559 4.194852 2.763052 0.000000 30 H 5.584134 5.902344 3.951570 2.432465 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7092418 0.6869667 0.6069147 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6436368683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000047 -0.000053 -0.000090 Rot= 1.000000 -0.000042 -0.000023 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517957512947E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.32D-03 Max=6.30D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.19D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.69D-04 Max=3.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.95D-05 Max=7.35D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.63D-06 Max=1.45D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.66D-06 Max=2.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.23D-07 Max=4.29D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 48 RMS=4.38D-08 Max=4.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=5.60D-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 -0.001861033 -0.000388055 -0.002597603 2 6 -0.003812384 0.000235354 -0.001677826 3 6 -0.041182499 -0.004418923 0.005639101 4 6 -0.000899227 0.004797982 0.002949359 5 6 0.002487407 -0.001254165 0.002542262 6 6 0.002189539 -0.002514688 -0.000359201 7 1 -0.000106553 0.000109577 -0.000254930 8 1 0.000460514 0.000796719 -0.001626324 9 1 0.000052685 -0.000135793 0.000101242 10 1 0.000379850 -0.000359613 0.000007380 11 6 -0.000552952 -0.001907342 -0.002374105 12 6 -0.003778154 0.006422686 -0.002761251 13 6 0.000196666 0.011733959 -0.001309277 14 6 0.022767329 -0.005049564 0.002821952 15 6 0.017624304 -0.004033438 0.001967273 16 6 0.007352468 -0.002460906 -0.003283866 17 1 -0.000258143 -0.000418169 -0.000103176 18 1 -0.000715321 0.000665858 -0.000005296 19 1 0.001874336 -0.000232131 -0.000235013 20 1 0.000241712 0.000147607 0.000018038 21 1 0.000953340 -0.001216339 0.000966588 22 1 -0.000347161 -0.000209518 -0.000098030 23 1 0.000074638 -0.000321751 -0.000095667 24 1 0.000486023 -0.000010699 0.000281617 25 1 -0.000350572 0.000559004 -0.000174518 26 1 -0.000181070 -0.000342864 -0.000134615 27 1 0.000625372 -0.000667207 -0.000734105 28 1 0.001096185 -0.000261181 0.000365845 29 1 -0.000795642 0.001703075 -0.000127130 30 1 -0.004021657 -0.000969472 0.000291279 ------------------------------------------------------------------- Cartesian Forces: Max 0.041182499 RMS 0.005807668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001034 at pt 29 Maximum DWI gradient std dev = 0.001050089 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 2.98145 # 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 2.247398 -0.480613 1.275611 2 6 0 1.435657 -1.552428 0.496494 3 6 0 0.884630 -1.046818 -0.836984 4 6 0 0.840786 0.454491 -0.774071 5 6 0 2.005487 1.324209 -0.563289 6 6 0 2.952315 0.586200 0.411790 7 1 0 1.559366 0.033906 1.974997 8 1 0 2.051294 -2.455753 0.348269 9 1 0 2.525586 1.544249 -1.516004 10 1 0 3.441549 1.322217 1.075287 11 6 0 -2.710568 1.105755 0.439362 12 6 0 -1.276149 1.570468 0.154175 13 6 0 -0.487120 0.556604 -0.569048 14 6 0 -0.899194 -0.823475 -0.962217 15 6 0 -2.194016 -1.307916 -0.267965 16 6 0 -2.749021 -0.376206 0.837660 17 1 0 -3.150944 1.727597 1.240591 18 1 0 -1.284045 2.529973 -0.400801 19 1 0 -2.973297 -1.402075 -1.052777 20 1 0 -2.158884 -0.522829 1.762629 21 1 0 0.579535 -1.864855 1.127962 22 1 0 3.003923 -0.988384 1.901612 23 1 0 3.759742 0.102323 -0.168927 24 1 0 1.695180 2.304035 -0.150706 25 1 0 -0.757284 1.784420 1.116654 26 1 0 -3.337662 1.267199 -0.458338 27 1 0 -3.786643 -0.669799 1.082282 28 1 0 -2.053808 -2.320691 0.146927 29 1 0 -1.022866 -0.986564 -2.046139 30 1 0 1.311500 -1.527286 -1.715130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553941 0.000000 3 C 2.576972 1.528868 0.000000 4 C 2.655970 2.448659 1.503267 0.000000 5 C 2.587945 3.118155 2.636854 1.468797 0.000000 6 C 1.543109 2.623196 2.915735 2.425318 1.546583 7 H 1.107819 2.172034 3.087147 2.872390 2.882152 8 H 2.190798 1.103166 2.179685 3.345818 3.888593 9 H 3.459850 3.850649 3.141247 2.139296 1.107514 10 H 2.171710 3.552772 3.975795 3.307120 2.178809 11 C 5.272316 4.925483 4.380420 3.809026 4.826407 12 C 4.228468 4.150127 3.535753 2.566800 3.368165 13 C 3.457771 3.046386 2.127076 1.347515 2.608129 14 C 3.876399 2.847936 1.802108 2.167055 3.634400 15 C 4.774225 3.717353 3.141659 3.545737 4.964990 16 C 5.016664 4.360209 4.056794 4.021747 5.240173 17 H 5.832626 5.687632 5.319733 4.649040 5.477726 18 H 4.934073 4.986774 4.205573 2.993637 3.507319 19 H 5.790176 4.675652 3.880254 4.251087 5.697413 20 H 4.433316 3.947644 4.036772 4.048212 5.115020 21 H 2.172485 1.108741 2.150182 3.010872 3.881211 22 H 1.105458 2.179899 3.463340 3.730996 3.524301 23 H 2.171102 2.929566 3.167507 3.001754 2.173923 24 H 3.177041 3.918996 3.515137 2.130583 1.107508 25 H 3.766133 4.040810 3.811626 2.810228 3.266023 26 H 6.103632 5.625529 4.829679 4.268444 5.344484 27 H 6.040101 5.328658 5.064239 5.111083 6.342928 28 H 4.812504 3.590097 3.350411 4.114432 5.501598 29 H 4.688777 3.581832 2.259253 2.677311 4.087718 30 H 3.303931 2.215249 1.088213 2.243793 3.152679 6 7 8 9 10 6 C 0.000000 7 H 2.165399 0.000000 8 H 3.173225 3.014406 0.000000 9 H 2.194617 3.924513 4.438523 0.000000 10 H 1.105124 2.451905 4.090774 2.757367 0.000000 11 C 5.686734 4.662550 5.947098 5.606518 6.188684 12 C 4.349145 3.703588 5.226855 4.152515 4.813185 13 C 3.576679 3.306582 4.044665 3.308862 4.327175 14 C 4.325414 3.925155 3.617608 4.200228 5.253329 15 C 5.525800 4.573756 4.440713 5.653945 6.362509 16 C 5.797657 4.474810 5.254241 6.086819 6.423727 17 H 6.264142 5.059146 6.734979 6.313116 6.607013 18 H 4.731311 4.467633 6.045085 4.090063 5.095954 19 H 6.419585 5.636886 5.321624 6.255647 7.287021 20 H 5.401765 3.765692 4.843780 6.080008 5.936454 21 H 3.485779 2.298441 1.767245 4.732827 4.283844 22 H 2.168305 1.771217 2.339562 4.280552 2.492630 23 H 1.106032 3.072906 3.119302 2.327425 1.771287 24 H 2.201760 3.112964 4.799102 1.769432 2.348793 25 H 3.961526 3.027857 5.143695 4.214951 4.224398 26 H 6.386290 5.605623 6.599381 5.964319 6.950736 27 H 6.887717 5.465524 6.148977 7.176164 7.497662 28 H 5.794950 4.684122 4.112255 6.218838 6.658197 29 H 4.931234 4.886595 4.164392 4.390623 5.916483 30 H 3.418024 4.014449 2.380538 3.308774 4.521417 11 12 13 14 15 11 C 0.000000 12 C 1.534551 0.000000 13 C 2.502435 1.474293 0.000000 14 C 2.994566 2.668218 1.492985 0.000000 15 C 2.567673 3.050537 2.545699 1.547008 0.000000 16 C 1.535033 2.534964 2.822262 2.619440 1.548715 17 H 1.105707 2.172521 3.426657 4.053481 3.522186 18 H 2.183859 1.108472 2.134849 3.421828 3.946528 19 H 2.929968 3.629470 3.201795 2.155199 1.109988 20 H 2.169718 2.783566 3.065402 3.016950 2.177362 21 H 4.485920 4.024086 3.143416 2.764048 3.154581 22 H 6.259313 5.283964 4.547365 4.843865 5.641607 23 H 6.575851 5.255478 4.289791 4.815818 6.119299 24 H 4.603767 3.075690 2.826828 4.143747 5.309028 25 H 2.175921 1.114165 2.102882 3.338107 3.680205 26 H 1.106876 2.171861 2.939863 3.251298 2.824072 27 H 2.173447 3.490380 3.888163 3.541320 2.183304 28 H 3.501054 3.968113 3.353500 2.192028 1.103407 29 H 3.661127 3.382890 2.202314 1.103077 2.153314 30 H 5.267995 4.448181 2.981801 2.439139 3.798823 16 17 18 19 20 16 C 0.000000 17 H 2.179423 0.000000 18 H 3.482214 2.612142 0.000000 19 H 2.162512 3.884063 4.328931 0.000000 20 H 1.106945 2.514185 3.842574 3.059877 0.000000 21 H 3.657819 5.180239 5.012440 4.194330 3.114928 22 H 5.882442 6.759874 6.005548 6.680322 5.185618 23 H 6.603500 7.237807 5.602413 6.955445 6.257144 24 H 5.283132 5.074732 2.998228 6.028570 5.148380 25 H 2.951806 2.397540 1.770875 4.446447 2.775818 26 H 2.174140 1.770082 2.411484 2.758830 3.086489 27 H 1.105755 2.485293 4.324473 2.399216 1.770331 28 H 2.177488 4.334564 4.941809 1.768786 2.419471 29 H 3.415910 4.764240 3.891193 2.227913 4.001536 30 H 4.932500 6.264501 4.992561 4.337496 5.014709 21 22 23 24 25 21 H 0.000000 22 H 2.691540 0.000000 23 H 3.957957 2.459275 0.000000 24 H 4.501033 4.094489 3.018325 0.000000 25 H 3.886440 4.738278 4.988556 2.809053 0.000000 26 H 5.260280 7.132511 7.198183 5.147734 3.066997 27 H 4.527003 6.847232 7.688278 6.357226 3.898895 28 H 2.846879 5.516757 6.306198 5.960838 4.412854 29 H 3.662513 5.639128 5.251947 4.669955 4.213329 30 H 2.955148 4.029334 3.322689 4.156159 4.823512 26 27 28 29 30 26 H 0.000000 27 H 2.515363 0.000000 28 H 3.858442 2.569640 0.000000 29 H 3.599838 4.186385 2.766274 0.000000 30 H 5.568068 5.878083 3.927092 2.418928 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086794 0.6884248 0.6076274 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7645774411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000020 -0.000074 -0.000090 Rot= 1.000000 -0.000039 -0.000021 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.488984445956E-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=8.30D-03 Max=6.43D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.22D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.65D-04 Max=2.88D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.76D-05 Max=7.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=8.13D-06 Max=1.38D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.57D-06 Max=2.10D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.98D-07 Max=3.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=4.07D-08 Max=3.36D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.31D-09 Max=4.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002095655 -0.000520211 -0.002699751 2 6 -0.004250737 0.000072772 -0.001719996 3 6 -0.038713895 -0.003996205 0.005761484 4 6 -0.000918680 0.004447859 0.002809898 5 6 0.002507459 -0.001372880 0.002311851 6 6 0.002193027 -0.002674360 -0.000419867 7 1 -0.000121211 0.000108599 -0.000268549 8 1 0.000413494 0.000796411 -0.001649081 9 1 0.000066205 -0.000138569 0.000093403 10 1 0.000375424 -0.000376248 0.000006630 11 6 -0.000628974 -0.002002856 -0.002433816 12 6 -0.003890780 0.006567188 -0.002728601 13 6 0.000032685 0.011517636 -0.001261087 14 6 0.020839263 -0.004016119 0.003108247 15 6 0.017502620 -0.003982525 0.002046580 16 6 0.007492883 -0.002558083 -0.003265779 17 1 -0.000279535 -0.000436981 -0.000109931 18 1 -0.000734475 0.000658668 -0.000030985 19 1 0.001836097 -0.000315258 -0.000195448 20 1 0.000262536 0.000148973 0.000013309 21 1 0.000929275 -0.001234557 0.000924733 22 1 -0.000374903 -0.000235229 -0.000111970 23 1 0.000076775 -0.000337377 -0.000094340 24 1 0.000476935 -0.000029471 0.000269796 25 1 -0.000369241 0.000599902 -0.000178083 26 1 -0.000184878 -0.000363503 -0.000142890 27 1 0.000644121 -0.000683863 -0.000723946 28 1 0.001185394 -0.000248988 0.000378182 29 1 -0.000603914 0.001488332 -0.000034023 30 1 -0.003667315 -0.000883058 0.000344027 ------------------------------------------------------------------- Cartesian Forces: Max 0.038713895 RMS 0.005516161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001050 at pt 29 Maximum DWI gradient std dev = 0.001082004 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15683 # 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 2.246302 -0.480906 1.274255 2 6 0 1.433464 -1.552430 0.495641 3 6 0 0.866146 -1.048684 -0.834116 4 6 0 0.840324 0.456611 -0.772711 5 6 0 2.006731 1.323499 -0.562202 6 6 0 2.953398 0.584832 0.411565 7 1 0 1.558602 0.034544 1.973376 8 1 0 2.053650 -2.451173 0.338536 9 1 0 2.526010 1.543415 -1.515481 10 1 0 3.443747 1.319946 1.075324 11 6 0 -2.710899 1.104738 0.438141 12 6 0 -1.278103 1.573755 0.152828 13 6 0 -0.487140 0.562250 -0.569660 14 6 0 -0.889386 -0.825195 -0.960615 15 6 0 -2.185409 -1.309881 -0.266922 16 6 0 -2.745282 -0.377495 0.836055 17 1 0 -3.152661 1.724969 1.239922 18 1 0 -1.288435 2.533838 -0.401069 19 1 0 -2.962645 -1.404215 -1.053789 20 1 0 -2.157262 -0.521946 1.762702 21 1 0 0.584823 -1.872193 1.133323 22 1 0 3.001632 -0.989842 1.900922 23 1 0 3.760198 0.100282 -0.169479 24 1 0 1.697969 2.303809 -0.149154 25 1 0 -0.759516 1.788083 1.115590 26 1 0 -3.338764 1.264988 -0.459210 27 1 0 -3.782806 -0.673875 1.078069 28 1 0 -2.046555 -2.322123 0.149212 29 1 0 -1.025971 -0.978381 -2.046274 30 1 0 1.290905 -1.532223 -1.712964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554062 0.000000 3 C 2.583105 1.530968 0.000000 4 C 2.654389 2.448832 1.506768 0.000000 5 C 2.585700 3.117473 2.646153 1.468440 0.000000 6 C 1.542730 2.623959 2.928603 2.425703 1.545972 7 H 1.107876 2.172060 3.087861 2.869679 2.879475 8 H 2.189666 1.103201 2.179966 3.340993 3.880938 9 H 3.458141 3.850004 3.152520 2.138782 1.107590 10 H 2.171755 3.553564 3.987530 3.307325 2.178650 11 C 5.271356 4.923372 4.364758 3.807547 4.827482 12 C 4.230917 4.152487 3.528321 2.567560 3.371058 13 C 3.458309 3.048845 2.120478 1.347052 2.607479 14 C 3.865969 2.836403 1.774216 2.161071 3.628101 15 C 4.764712 3.706288 3.114790 3.539967 4.959427 16 C 5.011848 4.354109 4.035142 4.017515 5.237378 17 H 5.832311 5.685757 5.305241 4.647940 5.479795 18 H 4.938599 4.991033 4.202881 2.997433 3.514115 19 H 5.779742 4.663526 3.851532 4.243141 5.690060 20 H 4.430761 3.944699 4.020188 4.046161 5.113677 21 H 2.171647 1.108638 2.151308 3.020194 3.887039 22 H 1.105555 2.179558 3.470475 3.729852 3.522550 23 H 2.171181 2.930449 3.183929 3.002753 2.173738 24 H 3.175122 3.918712 3.521407 2.129911 1.107678 25 H 3.769406 4.043825 3.806753 2.810335 3.268477 26 H 6.102951 5.623499 4.814032 4.268083 5.346807 27 H 6.035384 5.321705 5.040802 5.106536 6.340247 28 H 4.804625 3.580918 3.327523 4.111614 5.497800 29 H 4.688408 3.583251 2.248194 2.676606 4.086369 30 H 3.307798 2.213293 1.089314 2.245564 3.160983 6 7 8 9 10 6 C 0.000000 7 H 2.165070 0.000000 8 H 3.167366 3.016051 0.000000 9 H 2.194322 3.922332 4.429135 0.000000 10 H 1.105175 2.452046 4.086144 2.757617 0.000000 11 C 5.688170 4.661641 5.946036 5.606630 6.191283 12 C 4.353219 3.705463 5.228299 4.153968 4.817809 13 C 3.577795 3.306140 4.044892 3.307013 4.328042 14 C 4.317181 3.916644 3.604588 4.193223 5.246210 15 C 5.518842 4.565526 4.431562 5.647801 6.356493 16 C 5.794931 4.470647 5.251419 6.083267 6.422043 17 H 6.266581 5.058802 6.734859 6.314468 6.610880 18 H 4.738370 4.471026 6.047055 4.095466 5.103608 19 H 6.411173 5.628093 5.310170 6.247161 7.279838 20 H 5.400869 3.763205 4.845817 6.078260 5.936023 21 H 3.488274 2.299908 1.767585 4.738222 4.285623 22 H 2.167974 1.771145 2.339916 4.279652 2.492429 23 H 1.106041 3.072975 3.111319 2.327569 1.771230 24 H 2.201225 3.110324 4.793141 1.769378 2.348419 25 H 3.966005 3.030571 5.146746 4.216287 4.229443 26 H 6.388440 5.604967 6.597301 5.965635 6.954155 27 H 6.885130 5.462057 6.145723 7.172450 7.496559 28 H 5.789538 4.677457 4.106602 6.214655 6.653253 29 H 4.931530 4.885040 4.164193 4.388367 5.916508 30 H 3.429203 4.014414 2.373794 3.320246 4.532565 11 12 13 14 15 11 C 0.000000 12 C 1.534369 0.000000 13 C 2.501012 1.473348 0.000000 14 C 2.999845 2.673167 1.496547 0.000000 15 C 2.569754 3.052008 2.545710 1.547839 0.000000 16 C 1.535100 2.535112 2.821057 2.621604 1.548986 17 H 1.105754 2.172235 3.425128 4.058092 3.523701 18 H 2.184034 1.108453 2.134867 3.428620 3.949269 19 H 2.929859 3.627935 3.198358 2.154611 1.110025 20 H 2.169580 2.785064 3.066709 3.019259 2.177386 21 H 4.495240 4.038121 3.158444 2.766600 3.154531 22 H 6.257796 5.286208 4.547999 4.832756 5.630929 23 H 6.576719 5.259228 4.291088 4.806354 6.111325 24 H 4.606605 3.079152 2.825695 4.140476 5.305963 25 H 2.175729 1.114351 2.101647 3.340167 3.679930 26 H 1.106857 2.171693 2.939014 3.258792 2.827924 27 H 2.173006 3.490193 3.886442 3.542740 2.182930 28 H 3.502599 3.970944 3.356808 2.193525 1.103215 29 H 3.653859 3.378316 2.200971 1.104888 2.149484 30 H 5.253118 4.441631 2.975803 2.412382 3.771635 16 17 18 19 20 16 C 0.000000 17 H 2.179317 0.000000 18 H 3.482634 2.611983 0.000000 19 H 2.161692 3.884457 4.328658 0.000000 20 H 1.106936 2.512518 3.843772 3.059357 0.000000 21 H 3.662252 5.188422 5.027580 4.193685 3.120627 22 H 5.876728 6.758879 6.010005 6.668930 5.181913 23 H 6.600048 7.239726 5.609325 6.945656 6.255943 24 H 5.282283 5.078700 3.005825 6.024046 5.148096 25 H 2.951463 2.397203 1.770920 4.444181 2.776452 26 H 2.174324 1.770103 2.411889 2.760369 3.086418 27 H 1.105834 2.485504 4.324252 2.398099 1.770366 28 H 2.177509 4.334981 4.945494 1.768894 2.419967 29 H 3.409533 4.757099 3.887322 2.217446 3.999556 30 H 4.911384 6.250928 4.990683 4.306226 4.999077 21 22 23 24 25 21 H 0.000000 22 H 2.684905 0.000000 23 H 3.958655 2.459747 0.000000 24 H 4.508085 4.092736 3.018068 0.000000 25 H 3.899381 4.741292 4.992783 2.811545 0.000000 26 H 5.269972 7.131277 7.199705 5.152084 3.066944 27 H 4.529371 6.841456 7.684569 6.357010 3.899093 28 H 2.845183 5.507055 6.299841 5.959004 4.414085 29 H 3.674697 5.639333 5.252932 4.668157 4.209715 30 H 2.952199 4.034964 3.338387 4.162493 4.819686 26 27 28 29 30 26 H 0.000000 27 H 2.513880 0.000000 28 H 3.861003 2.567890 0.000000 29 H 3.591725 4.177844 2.769006 0.000000 30 H 5.552488 5.853987 3.902599 2.405359 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7082010 0.6899264 0.6083503 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8921015393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000005 -0.000098 -0.000092 Rot= 1.000000 -0.000037 -0.000020 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461669105429E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.28D-03 Max=6.53D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.24D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.62D-04 Max=2.87D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.58D-05 Max=6.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.68D-06 Max=1.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.48D-06 Max=1.93D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=2.78D-07 Max=2.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 44 RMS=3.80D-08 Max=3.23D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=5.02D-09 Max=4.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323981 -0.000660527 -0.002756043 2 6 -0.004591455 -0.000108348 -0.001711314 3 6 -0.035600757 -0.003536627 0.005816077 4 6 -0.000945190 0.004083367 0.002670208 5 6 0.002507070 -0.001484314 0.002070534 6 6 0.002170469 -0.002841540 -0.000485402 7 1 -0.000136861 0.000107171 -0.000280119 8 1 0.000361238 0.000781847 -0.001639968 9 1 0.000077071 -0.000143811 0.000083394 10 1 0.000368076 -0.000392860 0.000005230 11 6 -0.000702528 -0.002097634 -0.002485246 12 6 -0.003981705 0.006678195 -0.002696286 13 6 -0.000108641 0.011217835 -0.001208210 14 6 0.018507014 -0.002898609 0.003292946 15 6 0.017170320 -0.003930637 0.002146635 16 6 0.007570637 -0.002637482 -0.003196671 17 1 -0.000300105 -0.000453241 -0.000117905 18 1 -0.000751480 0.000647179 -0.000058849 19 1 0.001769840 -0.000409265 -0.000143582 20 1 0.000284238 0.000150197 0.000008665 21 1 0.000889580 -0.001236496 0.000864648 22 1 -0.000400328 -0.000257242 -0.000120954 23 1 0.000077092 -0.000353651 -0.000092554 24 1 0.000468060 -0.000046843 0.000255365 25 1 -0.000386571 0.000639743 -0.000182365 26 1 -0.000187061 -0.000384879 -0.000151541 27 1 0.000658226 -0.000693877 -0.000701500 28 1 0.001268534 -0.000234535 0.000395588 29 1 -0.000441412 0.001291439 0.000036502 30 1 -0.003289391 -0.000794553 0.000382717 ------------------------------------------------------------------- Cartesian Forces: Max 0.035600757 RMS 0.005151838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001055 at pt 29 Maximum DWI gradient std dev = 0.001179262 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 3.33219 # 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 2.245001 -0.481298 1.272779 2 6 0 1.430948 -1.552534 0.494741 3 6 0 0.848047 -1.050436 -0.831018 4 6 0 0.839811 0.458696 -0.771319 5 6 0 2.008067 1.322677 -0.561161 6 6 0 2.954547 0.583265 0.411287 7 1 0 1.557675 0.035221 1.971561 8 1 0 2.055852 -2.446391 0.328214 9 1 0 2.526527 1.542475 -1.514988 10 1 0 3.446062 1.317393 1.075352 11 6 0 -2.711295 1.103590 0.436799 12 6 0 -1.280251 1.577348 0.151393 13 6 0 -0.487232 0.568151 -0.570290 14 6 0 -0.880156 -0.826429 -0.958825 15 6 0 -2.176369 -1.311972 -0.265739 16 6 0 -2.741228 -0.378922 0.834377 17 1 0 -3.154639 1.722042 1.239145 18 1 0 -1.293269 2.537917 -0.401544 19 1 0 -2.951682 -1.407160 -1.054506 20 1 0 -2.155372 -0.520986 1.762754 21 1 0 0.590208 -1.880061 1.138670 22 1 0 2.999011 -0.991540 1.900143 23 1 0 3.760684 0.097974 -0.170062 24 1 0 1.700922 2.303461 -0.147581 25 1 0 -0.762026 1.792281 1.114411 26 1 0 -3.339960 1.262466 -0.460207 27 1 0 -3.778598 -0.678309 1.073716 28 1 0 -2.038229 -2.323567 0.151806 29 1 0 -1.028381 -0.970739 -2.046010 30 1 0 1.271173 -1.536970 -1.710427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554211 0.000000 3 C 2.588698 1.532812 0.000000 4 C 2.652637 2.448958 1.510335 0.000000 5 C 2.583370 3.116863 2.655209 1.468146 0.000000 6 C 1.542374 2.624872 2.941027 2.426145 1.545383 7 H 1.107929 2.172101 3.088150 2.866715 2.876644 8 H 2.188508 1.103275 2.179748 3.335754 3.872873 9 H 3.456380 3.849466 3.163590 2.138371 1.107654 10 H 2.171823 3.554472 3.998817 3.307581 2.178538 11 C 5.270256 4.921029 4.349265 3.806021 4.828696 12 C 4.233548 4.155075 3.521368 2.568549 3.374260 13 C 3.458807 3.051395 2.114421 1.346639 2.606897 14 C 3.855616 2.825116 1.747341 2.155224 3.621965 15 C 4.754531 3.694447 3.087885 3.533868 4.953601 16 C 5.006511 4.347386 4.013398 4.012942 5.234384 17 H 5.831977 5.683713 5.290908 4.646896 5.482165 18 H 4.943518 4.995645 4.200710 3.001654 3.521520 19 H 5.768794 4.650671 3.822975 4.235213 5.682826 20 H 4.427745 3.941274 4.003560 4.043813 5.112133 21 H 2.170913 1.108496 2.152772 3.029875 3.893236 22 H 1.105650 2.179149 3.476974 3.728543 3.520736 23 H 2.171322 2.931520 3.199869 3.003852 2.173597 24 H 3.173063 3.918438 3.527479 2.129254 1.107846 25 H 3.773123 4.047335 3.802377 2.810750 3.271313 26 H 6.102110 5.621185 4.798586 4.267708 5.349319 27 H 6.030107 5.314024 5.017204 5.101631 6.337371 28 H 4.795476 3.570334 3.304148 4.108073 5.493262 29 H 4.687104 3.583602 2.236860 2.675493 4.084673 30 H 3.310937 2.211003 1.090464 2.247371 3.168818 6 7 8 9 10 6 C 0.000000 7 H 2.164731 0.000000 8 H 3.161228 3.017809 0.000000 9 H 2.194042 3.920015 4.419274 0.000000 10 H 1.105221 2.452175 4.081294 2.757910 0.000000 11 C 5.689740 4.660580 5.944733 5.606859 6.194069 12 C 4.357666 3.707424 5.229850 4.155671 4.822790 13 C 3.579045 3.305551 4.045003 3.305224 4.329007 14 C 4.309221 3.908020 3.591781 4.186468 5.239275 15 C 5.511495 4.556701 4.421695 5.641430 6.350103 16 C 5.791947 4.466012 5.248105 6.079517 6.420133 17 H 6.269315 5.058428 6.734601 6.316102 6.615120 18 H 4.746082 4.474706 6.049172 4.101403 5.111962 19 H 6.402646 5.618883 5.297859 6.238843 7.272592 20 H 5.399731 3.760277 4.847628 6.076318 5.935336 21 H 3.491011 2.301740 1.767960 4.743942 4.287613 22 H 2.167644 1.771098 2.340320 4.278737 2.492249 23 H 1.106043 3.073066 3.102986 2.327779 1.771165 24 H 2.200678 3.107442 4.786799 1.769329 2.348064 25 H 3.971022 3.033641 5.150232 4.217906 4.234979 26 H 6.390746 5.604146 6.594848 5.967130 6.957805 27 H 6.882269 5.458119 6.141881 7.168534 7.495234 28 H 5.783148 4.669680 4.099720 6.209789 6.647328 29 H 4.931222 4.882676 4.162570 4.385841 5.916003 30 H 3.439595 4.013839 2.366184 3.331230 4.542916 11 12 13 14 15 11 C 0.000000 12 C 1.534207 0.000000 13 C 2.499476 1.472476 0.000000 14 C 3.004299 2.677836 1.500067 0.000000 15 C 2.571896 3.053719 2.545741 1.547995 0.000000 16 C 1.535190 2.535334 2.819669 2.622866 1.549162 17 H 1.105801 2.171974 3.423533 4.061903 3.525185 18 H 2.184241 1.108423 2.134982 3.435120 3.952209 19 H 2.930127 3.627005 3.195282 2.153514 1.110101 20 H 2.169437 2.786634 3.067899 3.021003 2.177357 21 H 4.504966 4.053025 3.174140 2.769764 3.154209 22 H 6.256079 5.288610 4.548578 4.821710 5.619455 23 H 6.577694 5.263355 4.292557 4.797298 6.102926 24 H 4.609647 3.082859 2.824536 4.137184 5.302707 25 H 2.175569 1.114521 2.100530 3.342141 3.679887 26 H 1.106834 2.171545 2.938069 3.265386 2.831872 27 H 2.172548 3.490044 3.884522 3.543181 2.182386 28 H 3.504232 3.973873 3.359917 2.194551 1.103064 29 H 3.646832 3.374132 2.199721 1.106693 2.145619 30 H 5.238625 4.435664 2.970427 2.387046 3.744769 16 17 18 19 20 16 C 0.000000 17 H 2.179174 0.000000 18 H 3.483108 2.611936 0.000000 19 H 2.160889 3.885091 4.329010 0.000000 20 H 1.106930 2.510753 3.845035 3.058818 0.000000 21 H 3.666671 5.197030 5.043637 4.192689 3.126463 22 H 5.870391 6.757799 6.014856 6.656833 5.177640 23 H 6.596301 7.241903 5.616881 6.935670 6.254487 24 H 5.281299 5.083063 3.014075 6.019796 5.147609 25 H 2.951234 2.396891 1.770963 4.442434 2.777223 26 H 2.174531 1.770127 2.412294 2.762400 3.086342 27 H 1.105917 2.485635 4.324045 2.396736 1.770420 28 H 2.177556 4.335393 4.949261 1.769008 2.420366 29 H 3.403046 4.750188 3.883955 2.207403 3.997383 30 H 4.890446 6.237704 4.989413 4.275463 4.983615 21 22 23 24 25 21 H 0.000000 22 H 2.677992 0.000000 23 H 3.959460 2.460271 0.000000 24 H 4.515527 4.090872 3.017830 0.000000 25 H 3.913467 4.744727 4.997545 2.814257 0.000000 26 H 5.279972 7.129821 7.201346 5.156733 3.066899 27 H 4.531544 6.834989 7.680519 6.356702 3.899382 28 H 2.842407 5.495886 6.292444 5.956532 4.415372 29 H 3.686311 5.638479 5.253235 4.666210 4.206363 30 H 2.949370 4.039695 3.353123 4.168463 4.816381 26 27 28 29 30 26 H 0.000000 27 H 2.512356 0.000000 28 H 3.863767 2.566257 0.000000 29 H 3.584045 4.169161 2.771341 0.000000 30 H 5.537368 5.830004 3.877988 2.391900 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7077989 0.6914735 0.6090815 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0257540563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000030 -0.000126 -0.000095 Rot= 1.000000 -0.000034 -0.000019 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436330539274E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.26D-03 Max=6.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.25D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.59D-04 Max=2.83D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.44D-05 Max=6.60D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.29D-06 Max=1.24D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.40D-06 Max=1.79D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.61D-07 Max=2.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.59D-08 Max=3.15D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=3.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002537262 -0.000807459 -0.002755770 2 6 -0.004811566 -0.000310436 -0.001647606 3 6 -0.031891204 -0.003034259 0.005784568 4 6 -0.000972254 0.003709099 0.002533865 5 6 0.002486025 -0.001584114 0.001822275 6 6 0.002119342 -0.003016639 -0.000553847 7 1 -0.000153577 0.000105160 -0.000289310 8 1 0.000305167 0.000750871 -0.001594602 9 1 0.000085205 -0.000151566 0.000071360 10 1 0.000358019 -0.000409363 0.000002950 11 6 -0.000772085 -0.002190564 -0.002528020 12 6 -0.004048376 0.006749481 -0.002668812 13 6 -0.000229688 0.010827628 -0.001148717 14 6 0.015826346 -0.001705834 0.003351526 15 6 0.016605088 -0.003883801 0.002270676 16 6 0.007575149 -0.002694863 -0.003067640 17 1 -0.000319403 -0.000466143 -0.000127469 18 1 -0.000765922 0.000630823 -0.000089310 19 1 0.001673578 -0.000514822 -0.000078229 20 1 0.000306828 0.000151557 0.000004347 21 1 0.000833148 -0.001219711 0.000786571 22 1 -0.000422474 -0.000274033 -0.000123233 23 1 0.000074977 -0.000370913 -0.000090485 24 1 0.000459753 -0.000062254 0.000238358 25 1 -0.000402104 0.000678053 -0.000187859 26 1 -0.000187375 -0.000407108 -0.000160645 27 1 0.000666730 -0.000695825 -0.000664619 28 1 0.001344137 -0.000217458 0.000418982 29 1 -0.000311702 0.001117770 0.000085031 30 1 -0.002894497 -0.000703277 0.000405663 ------------------------------------------------------------------- Cartesian Forces: Max 0.031891204 RMS 0.004723266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001032 at pt 29 Maximum DWI gradient std dev = 0.001339543 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 3.50754 # 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 2.243456 -0.481816 1.271179 2 6 0 1.428101 -1.552772 0.493807 3 6 0 0.830522 -1.052047 -0.827670 4 6 0 0.839235 0.460761 -0.769871 5 6 0 2.009515 1.321721 -0.560166 6 6 0 2.955767 0.581440 0.410941 7 1 0 1.556536 0.035947 1.969516 8 1 0 2.057879 -2.441439 0.317343 9 1 0 2.527143 1.541381 -1.514538 10 1 0 3.448522 1.314477 1.075363 11 6 0 -2.711768 1.102278 0.435305 12 6 0 -1.282639 1.581318 0.149832 13 6 0 -0.487401 0.574366 -0.570944 14 6 0 -0.871682 -0.827065 -0.956871 15 6 0 -2.166858 -1.314242 -0.264360 16 6 0 -2.736802 -0.380514 0.832633 17 1 0 -3.156939 1.718758 1.238220 18 1 0 -1.298662 2.542260 -0.402290 19 1 0 -2.940439 -1.411171 -1.054786 20 1 0 -2.153135 -0.519922 1.762785 21 1 0 0.595647 -1.888507 1.143939 22 1 0 2.995995 -0.993497 1.899302 23 1 0 3.761192 0.095316 -0.170687 24 1 0 1.704107 2.302981 -0.145982 25 1 0 -0.764881 1.797149 1.113075 26 1 0 -3.341269 1.259541 -0.461367 27 1 0 -3.773948 -0.683154 1.069258 28 1 0 -2.028596 -2.325022 0.154840 29 1 0 -1.030234 -0.963473 -2.045426 30 1 0 1.252332 -1.541522 -1.707542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554367 0.000000 3 C 2.593591 1.534316 0.000000 4 C 2.650693 2.449073 1.513937 0.000000 5 C 2.580950 3.116346 2.663899 1.467918 0.000000 6 C 1.542048 2.625927 2.952813 2.426641 1.544816 7 H 1.107976 2.172152 3.087892 2.863429 2.873621 8 H 2.187318 1.103399 2.178961 3.330149 3.864419 9 H 3.454566 3.849042 3.174300 2.138060 1.107707 10 H 2.171911 3.555478 4.009475 3.307884 2.178474 11 C 5.268992 4.918457 4.334056 3.804421 4.830075 12 C 4.236424 4.157998 3.515049 2.569796 3.377834 13 C 3.459265 3.054105 2.109040 1.346269 2.606385 14 C 3.845450 2.814270 1.721862 2.149582 3.616068 15 C 4.743594 3.681772 3.061103 3.527432 4.947514 16 C 5.000555 4.339978 3.991662 4.007968 5.231159 17 H 5.831627 5.681518 5.276847 4.645901 5.484895 18 H 4.948953 5.000751 4.199216 3.006386 3.529685 19 H 5.757307 4.637061 3.794826 4.227440 5.675861 20 H 4.424154 3.937300 3.986956 4.041085 5.110323 21 H 2.170309 1.108318 2.154547 3.039912 3.899816 22 H 1.105745 2.178646 3.482682 3.727058 3.518858 23 H 2.171539 2.932757 3.215104 3.005063 2.173508 24 H 3.170858 3.918207 3.533279 2.128618 1.108013 25 H 3.777402 4.051498 3.798647 2.811513 3.274605 26 H 6.101081 5.618572 4.783456 4.267299 5.352057 27 H 6.024156 5.305534 4.993552 5.096312 6.334271 28 H 4.784772 3.558092 3.280296 4.103673 5.487833 29 H 4.684966 3.583070 2.225576 2.674023 4.082668 30 H 3.313319 2.208384 1.091643 2.249225 3.176155 6 7 8 9 10 6 C 0.000000 7 H 2.164386 0.000000 8 H 3.154799 3.019679 0.000000 9 H 2.193781 3.917530 4.408951 0.000000 10 H 1.105263 2.452297 4.076197 2.758263 0.000000 11 C 5.691469 4.659322 5.943179 5.607217 6.197086 12 C 4.362570 3.709492 5.231605 4.157662 4.828218 13 C 3.580440 3.304771 4.045069 3.303477 4.330078 14 C 4.301646 3.899330 3.579407 4.180016 5.232622 15 C 5.503720 4.547184 4.411050 5.634818 6.343305 16 C 5.788655 4.460796 5.244226 6.075525 6.417955 17 H 6.272405 5.058013 6.734210 6.318064 6.619825 18 H 4.754611 4.478752 6.051569 4.107997 5.121198 19 H 6.394068 5.609219 5.284636 6.230842 7.265364 20 H 5.398274 3.756779 4.849141 6.074110 5.934318 21 H 3.494008 2.303999 1.768366 4.749980 4.289838 22 H 2.167317 1.771081 2.340767 4.277819 2.492067 23 H 1.106036 3.073191 3.094280 2.328072 1.771089 24 H 2.200118 3.104280 4.780099 1.769285 2.347724 25 H 3.976702 3.037153 5.154298 4.219857 4.241127 26 H 6.393231 5.603112 6.591998 5.968823 6.961739 27 H 6.879073 5.453589 6.137357 7.164378 7.493640 28 H 5.775550 4.660515 4.091361 6.204083 6.640191 29 H 4.930385 4.879547 4.159748 4.383042 5.915034 30 H 3.449149 4.012693 2.357736 3.341658 4.552421 11 12 13 14 15 11 C 0.000000 12 C 1.534074 0.000000 13 C 2.497806 1.471691 0.000000 14 C 3.007729 2.682161 1.503536 0.000000 15 C 2.574107 3.055760 2.545862 1.547383 0.000000 16 C 1.535307 2.535665 2.818090 2.623053 1.549219 17 H 1.105847 2.171746 3.421863 4.064731 3.526627 18 H 2.184486 1.108379 2.135227 3.441253 3.955426 19 H 2.930885 3.626900 3.192782 2.151866 1.110223 20 H 2.169287 2.788296 3.068946 3.022083 2.177258 21 H 4.515080 4.068893 3.190542 2.773647 3.153494 22 H 6.254128 5.291222 4.549105 4.810857 5.607082 23 H 6.578784 5.267937 4.294209 4.788778 6.094047 24 H 4.612974 3.086900 2.823368 4.133934 5.299310 25 H 2.175451 1.114672 2.099551 3.344037 3.680166 26 H 1.106808 2.171419 2.937011 3.270826 2.835914 27 H 2.172071 3.489958 3.882398 3.542465 2.181639 28 H 3.505962 3.976930 3.362811 2.195046 1.102960 29 H 3.639905 3.370286 2.198571 1.108467 2.141763 30 H 5.224515 4.430355 2.965722 2.363343 3.718237 16 17 18 19 20 16 C 0.000000 17 H 2.178981 0.000000 18 H 3.483660 2.612015 0.000000 19 H 2.160109 3.886026 4.330219 0.000000 20 H 1.106926 2.508880 3.846379 3.058247 0.000000 21 H 3.670991 5.206069 5.060724 4.191199 3.132379 22 H 5.863318 6.756623 6.020214 6.643970 5.172664 23 H 6.592192 7.244386 5.625238 6.925532 6.252687 24 H 5.280199 5.087937 3.023172 6.016033 5.146891 25 H 2.951159 2.396612 1.771001 4.441395 2.778163 26 H 2.174763 1.770157 2.412695 2.765052 3.086260 27 H 1.106008 2.485645 4.323863 2.395058 1.770497 28 H 2.177630 4.335785 4.953143 1.769117 2.420616 29 H 3.396386 4.743371 3.880994 2.197882 3.995011 30 H 4.869663 6.224838 4.988840 4.245281 4.968303 21 22 23 24 25 21 H 0.000000 22 H 2.670822 0.000000 23 H 3.960363 2.460872 0.000000 24 H 4.523401 4.088879 3.017614 0.000000 25 H 3.928874 4.748689 5.002961 2.817266 0.000000 26 H 5.290228 7.128103 7.203115 5.161787 3.066866 27 H 4.533411 6.827695 7.676055 6.356327 3.899784 28 H 2.838223 5.482939 6.283760 5.953316 4.416728 29 H 3.697462 5.636693 5.252946 4.664142 4.203281 30 H 2.946622 4.043515 3.366830 4.174059 4.813705 26 27 28 29 30 26 H 0.000000 27 H 2.510795 0.000000 28 H 3.866770 2.564789 0.000000 29 H 3.576578 4.160264 2.773393 0.000000 30 H 5.522687 5.806109 3.853158 2.378742 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7074624 0.6930661 0.6098178 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1646849518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000053 -0.000158 -0.000098 Rot= 1.000000 -0.000030 -0.000018 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413231460118E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.24D-03 Max=6.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.56D-04 Max=2.79D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.31D-05 Max=6.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=7.01D-06 Max=1.19D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.33D-06 Max=1.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.47D-07 Max=2.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 43 RMS=3.42D-08 Max=3.08D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.88D-09 Max=3.56D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002724529 -0.000958912 -0.002687211 2 6 -0.004889721 -0.000533921 -0.001527633 3 6 -0.027686026 -0.002481630 0.005643343 4 6 -0.000992860 0.003333087 0.002405038 5 6 0.002444533 -0.001667272 0.001571719 6 6 0.002036896 -0.003199333 -0.000622390 7 1 -0.000171355 0.000102367 -0.000295721 8 1 0.000246808 0.000701472 -0.001509446 9 1 0.000090664 -0.000161773 0.000057534 10 1 0.000345594 -0.000425590 -0.000000536 11 6 -0.000835965 -0.002279759 -0.002561367 12 6 -0.004087984 0.006771773 -0.002650911 13 6 -0.000332049 0.010341721 -0.001079091 14 6 0.012899705 -0.000458773 0.003262197 15 6 0.015787513 -0.003846961 0.002420724 16 6 0.007493395 -0.002724754 -0.002868305 17 1 -0.000336851 -0.000474568 -0.000139081 18 1 -0.000777144 0.000608718 -0.000122972 19 1 0.001546591 -0.000631806 0.000001216 20 1 0.000330215 0.000153426 0.000000657 21 1 0.000759113 -0.001181555 0.000691597 22 1 -0.000440216 -0.000283916 -0.000116860 23 1 0.000069663 -0.000389546 -0.000088376 24 1 0.000452355 -0.000075067 0.000218849 25 1 -0.000415304 0.000714203 -0.000195125 26 1 -0.000185509 -0.000430247 -0.000170276 27 1 0.000668448 -0.000688031 -0.000610832 28 1 0.001410470 -0.000197105 0.000449083 29 1 -0.000216650 0.000971449 0.000112787 30 1 -0.002489798 -0.000607699 0.000411390 ------------------------------------------------------------------- Cartesian Forces: Max 0.027686026 RMS 0.004246167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000966 at pt 29 Maximum DWI gradient std dev = 0.001550949 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 3.68286 # 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 2.241620 -0.482494 1.269464 2 6 0 1.424922 -1.553190 0.492860 3 6 0 0.813831 -1.053463 -0.824069 4 6 0 0.838584 0.462822 -0.768334 5 6 0 2.011097 1.320607 -0.559219 6 6 0 2.957065 0.579281 0.410510 7 1 0 1.555121 0.036733 1.967196 8 1 0 2.059695 -2.436388 0.306030 9 1 0 2.527863 1.540070 -1.514150 10 1 0 3.451165 1.311097 1.075342 11 6 0 -2.712335 1.100756 0.433618 12 6 0 -1.285321 1.585746 0.148097 13 6 0 -0.487650 0.580954 -0.571624 14 6 0 -0.864178 -0.826948 -0.954802 15 6 0 -2.156862 -1.316756 -0.262715 16 6 0 -2.731947 -0.382299 0.830843 17 1 0 -3.159636 1.715049 1.237089 18 1 0 -1.304756 2.546913 -0.403402 19 1 0 -2.929000 -1.416605 -1.054424 20 1 0 -2.150451 -0.518716 1.762797 21 1 0 0.601058 -1.897552 1.149033 22 1 0 2.992513 -0.995727 1.898454 23 1 0 3.761702 0.092196 -0.171369 24 1 0 1.707609 2.302359 -0.144359 25 1 0 -0.768159 1.802856 1.111519 26 1 0 -3.342707 1.256091 -0.462742 27 1 0 -3.768777 -0.688460 1.064775 28 1 0 -2.017364 -2.326476 0.158491 29 1 0 -1.031692 -0.956383 -2.044604 30 1 0 1.234473 -1.545833 -1.704347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554509 0.000000 3 C 2.597589 1.535403 0.000000 4 C 2.648538 2.449226 1.517511 0.000000 5 C 2.578448 3.115956 2.672041 1.467757 0.000000 6 C 1.541762 2.627104 2.963696 2.427179 1.544277 7 H 1.108019 2.172204 3.086940 2.859738 2.870368 8 H 2.186093 1.103577 2.177564 3.324273 3.855648 9 H 3.452711 3.848744 3.184420 2.137842 1.107748 10 H 2.172016 3.556555 4.019259 3.308216 2.178457 11 C 5.267541 4.915673 4.319292 3.802720 4.831653 12 C 4.239622 4.161394 3.509554 2.571337 3.381858 13 C 3.459688 3.057062 2.104495 1.345937 2.605951 14 C 3.835621 2.804128 1.698268 2.144219 3.610497 15 C 4.731829 3.668238 3.034708 3.520688 4.941202 16 C 4.993876 4.331833 3.970105 4.002536 5.227680 17 H 5.831278 5.679211 5.263219 4.644950 5.488059 18 H 4.955055 5.006523 4.198580 3.011729 3.538783 19 H 5.745287 4.622703 3.767455 4.220045 5.669402 20 H 4.419839 3.932705 3.970491 4.037867 5.108165 21 H 2.169870 1.108106 2.156592 3.050259 3.906774 22 H 1.105837 2.178027 3.487424 3.725391 3.516921 23 H 2.171848 2.934116 3.229319 3.006385 2.173485 24 H 3.168512 3.918063 3.538699 2.128015 1.108175 25 H 3.782399 4.056524 3.795755 2.812679 3.278444 26 H 6.099829 5.615649 4.768794 4.266832 5.355062 27 H 6.017407 5.296164 4.970036 5.090532 6.330929 28 H 4.772156 3.543883 3.256017 4.098247 5.481316 29 H 4.682113 3.581879 2.214742 2.672253 4.080394 30 H 3.314904 2.205458 1.092821 2.251121 3.182914 6 7 8 9 10 6 C 0.000000 7 H 2.164041 0.000000 8 H 3.148086 3.021654 0.000000 9 H 2.193547 3.914846 4.398233 0.000000 10 H 1.105301 2.452425 4.070832 2.758693 0.000000 11 C 5.693379 4.657810 5.941376 5.607716 6.200387 12 C 4.368028 3.711694 5.233702 4.159990 4.834203 13 C 3.581990 3.303740 4.045194 3.301754 4.331267 14 C 4.294585 3.890634 3.567777 4.173917 5.226367 15 C 5.495492 4.536877 4.399591 5.627983 6.336085 16 C 5.784996 4.454868 5.239709 6.071252 6.415470 17 H 6.275925 5.057543 6.733700 6.320410 6.625106 18 H 4.764152 4.483262 6.054429 4.115393 5.131541 19 H 6.385558 5.599082 5.270472 6.223393 7.258290 20 H 5.396387 3.752542 4.850254 6.071540 5.932867 21 H 3.497268 2.306748 1.768791 4.756298 4.292316 22 H 2.166999 1.771099 2.341253 4.276919 2.491849 23 H 1.106019 3.073359 3.085202 2.328467 1.771000 24 H 2.199549 3.100802 4.773105 1.769245 2.347394 25 H 3.983195 3.041218 5.159144 4.222198 4.248039 26 H 6.395917 5.601799 6.588729 5.970736 6.966019 27 H 6.875477 5.448318 6.132050 7.159950 7.491723 28 H 5.766444 4.649605 4.081209 6.197338 6.631544 29 H 4.929100 4.875697 4.156028 4.379964 5.913674 30 H 3.457753 4.010930 2.348552 3.351392 4.560970 11 12 13 14 15 11 C 0.000000 12 C 1.533985 0.000000 13 C 2.495983 1.471014 0.000000 14 C 3.009890 2.686045 1.506913 0.000000 15 C 2.576392 3.058246 2.546172 1.545939 0.000000 16 C 1.535456 2.536154 2.816316 2.621984 1.549129 17 H 1.105893 2.171562 3.420105 4.066357 3.528004 18 H 2.184777 1.108318 2.135639 3.446895 3.959017 19 H 2.932289 3.627926 3.191163 2.149676 1.110392 20 H 2.169129 2.790066 3.069804 3.022391 2.177064 21 H 4.525511 4.085788 3.207637 2.778351 3.152218 22 H 6.251902 5.294111 4.549587 4.800378 5.593726 23 H 6.579998 5.273063 4.296055 4.780938 6.084644 24 H 4.616689 3.091390 2.822225 4.130796 5.295860 25 H 2.175388 1.114798 2.098738 3.345859 3.680896 26 H 1.106778 2.171321 2.935815 3.274794 2.840032 27 H 2.171572 3.489967 3.880078 3.540419 2.180655 28 H 3.507792 3.980136 3.365448 2.194959 1.102909 29 H 3.632901 3.366702 2.197511 1.110172 2.137991 30 H 5.210818 4.425799 2.961755 2.341570 3.692144 16 17 18 19 20 16 C 0.000000 17 H 2.178721 0.000000 18 H 3.484325 2.612238 0.000000 19 H 2.159363 3.887349 4.332605 0.000000 20 H 1.106927 2.506896 3.847817 3.057626 0.000000 21 H 3.675073 5.215502 5.078922 4.189014 3.138264 22 H 5.855385 6.755342 6.026222 6.630305 5.166819 23 H 6.587645 7.247229 5.634578 6.915328 6.250422 24 H 5.279022 5.093467 3.033357 6.013074 5.145904 25 H 2.951296 2.396380 1.771028 4.441337 2.779315 26 H 2.175019 1.770193 2.413086 2.768491 3.086168 27 H 1.106108 2.485478 4.323723 2.392995 1.770601 28 H 2.177730 4.336137 4.957162 1.769211 2.420642 29 H 3.389489 4.736476 3.878296 2.189073 3.992427 30 H 4.849071 6.212374 4.989059 4.215876 4.953158 21 22 23 24 25 21 H 0.000000 22 H 2.663452 0.000000 23 H 3.961342 2.461585 0.000000 24 H 4.531730 4.086739 3.017424 0.000000 25 H 3.945781 4.753314 5.009172 2.820667 0.000000 26 H 5.300619 7.126074 7.205011 5.167372 3.066846 27 H 4.534806 6.819419 7.671089 6.355927 3.900327 28 H 2.832187 5.467836 6.273467 5.949223 4.418163 29 H 3.708233 5.634135 5.252157 4.661984 4.200471 30 H 2.943926 4.046418 3.379356 4.179235 4.811794 26 27 28 29 30 26 H 0.000000 27 H 2.509208 0.000000 28 H 3.870045 2.563571 0.000000 29 H 3.569050 4.151103 2.775308 0.000000 30 H 5.508442 5.782356 3.828056 2.366163 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7071760 0.6946994 0.6105532 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3073154423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000076 -0.000194 -0.000101 Rot= 1.000000 -0.000024 -0.000018 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392538947390E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.22D-03 Max=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.54D-04 Max=2.75D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.25D-05 Max=6.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.87D-06 Max=1.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.27D-06 Max=1.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.37D-07 Max=2.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 40 RMS=3.29D-08 Max=3.01D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002872506 -0.001111743 -0.002539112 2 6 -0.004810615 -0.000774446 -0.001356103 3 6 -0.023161653 -0.001872910 0.005365580 4 6 -0.000999765 0.002969334 0.002288741 5 6 0.002384046 -0.001727992 0.001325152 6 6 0.001920841 -0.003387871 -0.000686933 7 1 -0.000189994 0.000098518 -0.000298865 8 1 0.000187760 0.000632386 -0.001383347 9 1 0.000093678 -0.000174200 0.000042338 10 1 0.000331397 -0.000441228 -0.000005633 11 6 -0.000892479 -0.002362099 -0.002584010 12 6 -0.004098039 0.006732488 -0.002647322 13 6 -0.000416013 0.009759772 -0.000994246 14 6 0.009890130 0.000800103 0.003011190 15 6 0.014711240 -0.003822335 0.002595945 16 6 0.007311149 -0.002720390 -0.002588245 17 1 -0.000351694 -0.000477011 -0.000153267 18 1 -0.000784287 0.000579714 -0.000160512 19 1 0.001391071 -0.000758212 0.000094028 20 1 0.000354076 0.000156297 -0.000001992 21 1 0.000667321 -0.001119610 0.000582284 22 1 -0.000452318 -0.000285226 -0.000099917 23 1 0.000060245 -0.000409922 -0.000086548 24 1 0.000446244 -0.000084567 0.000197035 25 1 -0.000425602 0.000747302 -0.000204718 26 1 -0.000181109 -0.000454217 -0.000180475 27 1 0.000662047 -0.000668769 -0.000537782 28 1 0.001465311 -0.000172461 0.000486035 29 1 -0.000156212 0.000855072 0.000121822 30 1 -0.002084268 -0.000505779 0.000398879 ------------------------------------------------------------------- Cartesian Forces: Max 0.023161653 RMS 0.003745535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000843 at pt 29 Maximum DWI gradient std dev = 0.001782642 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 3.85815 # 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 2.239448 -0.483376 1.267663 2 6 0 1.421438 -1.553844 0.491929 3 6 0 0.798317 -1.054594 -0.820254 4 6 0 0.837848 0.464898 -0.766673 5 6 0 2.012840 1.319309 -0.558324 6 6 0 2.958436 0.576692 0.409978 7 1 0 1.553350 0.037584 1.964556 8 1 0 2.061246 -2.431375 0.294490 9 1 0 2.528697 1.538466 -1.513849 10 1 0 3.454033 1.307133 1.075265 11 6 0 -2.713018 1.098974 0.431694 12 6 0 -1.288356 1.590708 0.146125 13 6 0 -0.487990 0.587953 -0.572324 14 6 0 -0.857878 -0.825897 -0.952706 15 6 0 -2.146421 -1.319590 -0.260712 16 6 0 -2.726622 -0.384305 0.829054 17 1 0 -3.162812 1.710861 1.235671 18 1 0 -1.311705 2.551898 -0.405018 19 1 0 -2.917525 -1.423909 -1.053149 20 1 0 -2.147195 -0.517316 1.762798 21 1 0 0.606293 -1.907150 1.153801 22 1 0 2.988489 -0.998224 1.897698 23 1 0 3.762176 0.088469 -0.172130 24 1 0 1.711533 2.301590 -0.142719 25 1 0 -0.771950 1.809601 1.109660 26 1 0 -3.344288 1.251965 -0.464395 27 1 0 -3.763017 -0.694248 1.060434 28 1 0 -2.004208 -2.327894 0.162988 29 1 0 -1.032950 -0.949237 -2.043640 30 1 0 1.217790 -1.549783 -1.700922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554608 0.000000 3 C 2.600490 1.536019 0.000000 4 C 2.646172 2.449484 1.520950 0.000000 5 C 2.575898 3.115733 2.679383 1.467663 0.000000 6 C 1.541529 2.628358 2.973328 2.427736 1.543775 7 H 1.108057 2.172251 3.085141 2.855547 2.866857 8 H 2.184839 1.103810 2.175585 3.318307 3.846721 9 H 3.450843 3.848577 3.193626 2.137707 1.107775 10 H 2.172131 3.557655 4.027850 3.308552 2.178485 11 C 5.265890 4.912718 4.305195 3.800893 4.833469 12 C 4.243239 4.165426 3.505099 2.573207 3.386415 13 C 3.460089 3.060366 2.100956 1.345645 2.605615 14 C 3.826328 2.795024 1.677149 2.139216 3.605338 15 C 4.719220 3.653897 3.009119 3.513724 4.934756 16 C 4.986386 4.322947 3.949013 3.996616 5.223947 17 H 5.830961 5.676864 5.250248 4.644037 5.491730 18 H 4.961999 5.013153 4.198976 3.017771 3.548997 19 H 5.732813 4.607683 3.741405 4.213370 5.663797 20 H 4.414629 3.927421 3.954348 4.034037 5.105555 21 H 2.169630 1.107863 2.158847 3.060793 3.914050 22 H 1.105928 2.177280 3.491031 3.723554 3.514953 23 H 2.172260 2.935511 3.242086 3.007802 2.173543 24 H 3.166055 3.918074 3.543584 2.127459 1.108327 25 H 3.788301 4.062672 3.793932 2.814303 3.282927 26 H 6.098323 5.612421 4.754790 4.266276 5.358375 27 H 6.009742 5.285894 4.946980 5.084280 6.327347 28 H 4.757223 3.527379 3.231440 4.091606 5.473487 29 H 4.678711 3.580318 2.204838 2.670263 4.077904 30 H 3.315646 2.202291 1.093959 2.253024 3.188938 6 7 8 9 10 6 C 0.000000 7 H 2.163705 0.000000 8 H 3.141139 3.023712 0.000000 9 H 2.193352 3.911936 4.387281 0.000000 10 H 1.105335 2.452588 4.065206 2.759216 0.000000 11 C 5.695493 4.655975 5.939342 5.608375 6.204033 12 C 4.374139 3.714051 5.236315 4.162708 4.840864 13 C 3.583699 3.302382 4.045530 3.300052 4.332587 14 C 4.288172 3.882014 3.557294 4.168210 5.220637 15 C 5.486828 4.525709 4.387343 5.620994 6.328475 16 C 5.780919 4.448091 5.234495 6.066681 6.412649 17 H 6.279951 5.057005 6.733106 6.323199 6.631090 18 H 4.774910 4.488339 6.057980 4.123741 5.143241 19 H 6.377309 5.588490 5.255405 6.216851 7.251584 20 H 5.393927 3.747353 4.850827 6.068494 5.930857 21 H 3.500761 2.310029 1.769213 4.762800 4.295044 22 H 2.166697 1.771156 2.341789 4.276080 2.491545 23 H 1.105988 3.073586 3.075794 2.328985 1.770901 24 H 2.198980 3.096990 4.765963 1.769212 2.347070 25 H 3.990664 3.045966 5.165015 4.224995 4.255888 26 H 6.398817 5.600123 6.585036 5.972888 6.970707 27 H 6.871413 5.442129 6.125873 7.155251 7.489429 28 H 5.755473 4.636523 4.068896 6.189325 6.621031 29 H 4.927460 4.871180 4.151823 4.376605 5.912003 30 H 3.465205 4.008499 2.338866 3.360172 4.568366 11 12 13 14 15 11 C 0.000000 12 C 1.533953 0.000000 13 C 2.493982 1.470467 0.000000 14 C 3.010521 2.689372 1.510125 0.000000 15 C 2.578742 3.061311 2.546805 1.543676 0.000000 16 C 1.535642 2.536863 2.814359 2.619519 1.548864 17 H 1.105938 2.171435 3.418251 4.066553 3.529283 18 H 2.185121 1.108238 2.136253 3.451872 3.963079 19 H 2.934539 3.630477 3.190834 2.147057 1.110604 20 H 2.168960 2.791953 3.070403 3.021841 2.176748 21 H 4.536083 4.103672 3.225291 2.783933 3.150160 22 H 6.249367 5.297356 4.550041 4.790516 5.579365 23 H 6.581327 5.278815 4.298087 4.773915 6.074702 24 H 4.620918 3.096469 2.821172 4.127847 5.292511 25 H 2.175402 1.114894 2.098124 3.347624 3.682245 26 H 1.106745 2.171252 2.934451 3.276918 2.844164 27 H 2.171050 3.490119 3.877595 3.536934 2.179417 28 H 3.509706 3.983487 3.367754 2.194275 1.102916 29 H 3.625614 3.363276 2.196522 1.111755 2.134435 30 H 5.197616 4.422108 2.958604 2.322118 3.666758 16 17 18 19 20 16 C 0.000000 17 H 2.178375 0.000000 18 H 3.485142 2.612623 0.000000 19 H 2.158683 3.889170 4.336562 0.000000 20 H 1.106935 2.504818 3.849357 3.056939 0.000000 21 H 3.678701 5.225214 5.098210 4.185862 3.143917 22 H 5.846485 6.753956 6.033037 6.615868 5.159915 23 H 6.582582 7.250484 5.645086 6.905207 6.247527 24 H 5.277839 5.099819 3.044901 6.011355 5.144610 25 H 2.951730 2.396216 1.771042 4.442615 2.780726 26 H 2.175294 1.770238 2.413451 2.772915 3.086062 27 H 1.106217 2.485056 4.323650 2.390502 1.770734 28 H 2.177858 4.336421 4.961307 1.769273 2.420336 29 H 3.382314 4.729303 3.875660 2.181286 3.989620 30 H 4.828820 6.200407 4.990141 4.187634 4.938266 21 22 23 24 25 21 H 0.000000 22 H 2.656010 0.000000 23 H 3.962347 2.462455 0.000000 24 H 4.540486 4.084445 3.017268 0.000000 25 H 3.964309 4.758759 5.016331 2.824569 0.000000 26 H 5.310900 7.123686 7.207009 5.173636 3.066844 27 H 4.535496 6.810011 7.665533 6.355574 3.901047 28 H 2.823730 5.450162 6.261174 5.944098 4.419674 29 H 3.718648 5.631031 5.250963 4.659781 4.197929 30 H 2.941273 4.048415 3.390424 4.183880 4.810811 26 27 28 29 30 26 H 0.000000 27 H 2.507625 0.000000 28 H 3.873605 2.562736 0.000000 29 H 3.561122 4.141686 2.777273 0.000000 30 H 5.494665 5.758947 3.802747 2.354557 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7069165 0.6963592 0.6112774 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4508896546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000095 -0.000236 -0.000102 Rot= 1.000000 -0.000016 -0.000018 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374278055924E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.21D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.52D-04 Max=2.70D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.21D-05 Max=5.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.75D-06 Max=1.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.22D-06 Max=1.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.28D-07 Max=2.00D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 38 RMS=3.19D-08 Max=2.95D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-09 Max=4.12D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002966786 -0.001261105 -0.002304570 2 6 -0.004573624 -0.001018786 -0.001148209 3 6 -0.018584460 -0.001210715 0.004928737 4 6 -0.000986550 0.002639776 0.002190479 5 6 0.002308568 -0.001759834 0.001091711 6 6 0.001770998 -0.003577906 -0.000741632 7 1 -0.000208912 0.000093282 -0.000298191 8 1 0.000129626 0.000544262 -0.001220137 9 1 0.000094785 -0.000188321 0.000026524 10 1 0.000316443 -0.000455799 -0.000012745 11 6 -0.000940400 -0.002432807 -0.002594194 12 6 -0.004077617 0.006616832 -0.002661958 13 6 -0.000480240 0.009091034 -0.000888302 14 6 0.007020281 0.001998066 0.002602320 15 6 0.013401062 -0.003806402 0.002790062 16 6 0.007017128 -0.002674410 -0.002220932 17 1 -0.000363060 -0.000471654 -0.000170495 18 1 -0.000786374 0.000542601 -0.000202416 19 1 0.001214476 -0.000888510 0.000197070 20 1 0.000377630 0.000160778 -0.000003050 21 1 0.000559178 -0.001032723 0.000463477 22 1 -0.000457660 -0.000276842 -0.000071153 23 1 0.000045831 -0.000432258 -0.000085393 24 1 0.000441911 -0.000089970 0.000173430 25 1 -0.000432536 0.000776093 -0.000217060 26 1 -0.000173874 -0.000478657 -0.000191184 27 1 0.000646356 -0.000636862 -0.000444376 28 1 0.001505739 -0.000142161 0.000528697 29 1 -0.000127846 0.000768890 0.000115413 30 1 -0.001690074 -0.000395892 0.000368077 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584460 RMS 0.003255429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000676 at pt 33 Maximum DWI gradient std dev = 0.001971707 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17523 NET REACTION COORDINATE UP TO THIS POINT = 4.03338 # 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 2.236914 -0.484506 1.265840 2 6 0 1.417717 -1.554791 0.491047 3 6 0 0.784384 -1.055309 -0.816334 4 6 0 0.837029 0.467014 -0.764848 5 6 0 2.014765 1.317814 -0.557489 6 6 0 2.959864 0.573575 0.409330 7 1 0 1.551135 0.038498 1.961569 8 1 0 2.062447 -2.426621 0.283090 9 1 0 2.529657 1.536485 -1.513664 10 1 0 3.457162 1.302465 1.075095 11 6 0 -2.713835 1.096884 0.429492 12 6 0 -1.291796 1.596242 0.143851 13 6 0 -0.488423 0.595355 -0.573023 14 6 0 -0.852973 -0.823739 -0.950716 15 6 0 -2.135675 -1.322812 -0.258254 16 6 0 -2.720834 -0.386538 0.827359 17 1 0 -3.166538 1.706180 1.233864 18 1 0 -1.319638 2.557184 -0.407314 19 1 0 -2.906267 -1.433553 -1.050644 20 1 0 -2.143241 -0.515662 1.762804 21 1 0 0.611113 -1.917123 1.158036 22 1 0 2.983876 -1.000946 1.897186 23 1 0 3.762546 0.083974 -0.172995 24 1 0 1.715984 2.300684 -0.141088 25 1 0 -0.776330 1.817574 1.107401 26 1 0 -3.346012 1.247005 -0.466399 27 1 0 -3.756645 -0.700478 1.056515 28 1 0 -1.988848 -2.329200 0.168589 29 1 0 -1.034235 -0.941798 -2.042642 30 1 0 1.202597 -1.553151 -1.697412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554638 0.000000 3 C 2.602135 1.536176 0.000000 4 C 2.643627 2.449932 1.524103 0.000000 5 C 2.573370 3.115726 2.685619 1.467624 0.000000 6 C 1.541363 2.629607 2.981313 2.428266 1.543322 7 H 1.108090 2.172281 3.082380 2.850776 2.863085 8 H 2.183587 1.104089 2.173172 3.312545 3.837922 9 H 3.449021 3.848540 3.201506 2.137634 1.107791 10 H 2.172246 3.558702 4.034891 3.308847 2.178549 11 C 5.264047 4.909673 4.292034 3.798924 4.835556 12 C 4.247371 4.170253 3.501885 2.575420 3.391569 13 C 3.460488 3.064105 2.098554 1.345397 2.605406 14 C 3.817801 2.787319 1.659103 2.134642 3.600666 15 C 4.705864 3.638937 2.984922 3.506721 4.928347 16 C 4.978064 4.313412 3.928809 3.990246 5.220011 17 H 5.830730 5.674601 5.238217 4.643160 5.495969 18 H 4.969948 5.020807 4.200513 3.024542 3.560454 19 H 5.720061 4.592205 3.717375 4.207862 5.659486 20 H 4.408367 3.921425 3.938802 4.029477 5.102392 21 H 2.169618 1.107596 2.161223 3.071260 3.921490 22 H 1.106011 2.176425 3.493410 3.721597 3.513012 23 H 2.172779 2.936788 3.252890 3.009262 2.173692 24 H 3.163557 3.918321 3.547749 2.126966 1.108464 25 H 3.795301 4.070206 3.793421 2.816426 3.288135 26 H 6.096544 5.608910 4.741654 4.265594 5.362018 27 H 6.001100 5.274810 4.924877 5.077622 6.323581 28 H 4.739612 3.508329 3.206819 4.083589 5.464139 29 H 4.674996 3.578744 2.196382 2.668171 4.075282 30 H 3.315520 2.199006 1.095009 2.254857 3.193975 6 7 8 9 10 6 C 0.000000 7 H 2.163394 0.000000 8 H 3.134082 3.025813 0.000000 9 H 2.193212 3.908800 4.376394 0.000000 10 H 1.105364 2.452833 4.059383 2.759837 0.000000 11 C 5.697817 4.653752 5.937121 5.609217 6.208082 12 C 4.380974 3.716574 5.239634 4.165864 4.848311 13 C 3.585551 3.300612 4.046258 3.298384 4.334045 14 C 4.282515 3.873576 3.548406 4.162902 5.215546 15 C 5.477816 4.513685 4.374435 5.613997 6.320580 16 C 5.776408 4.440360 5.228570 6.061853 6.409504 17 H 6.284541 5.056398 6.732481 6.326479 6.637891 18 H 4.787040 4.494077 6.062464 4.133147 5.156518 19 H 6.369582 5.577526 5.239576 6.211666 7.245536 20 H 5.390733 3.740991 4.850684 6.064859 5.928157 21 H 3.504392 2.313819 1.769602 4.769298 4.297979 22 H 2.166428 1.771253 2.342411 4.275368 2.491091 23 H 1.105943 3.073885 3.066176 2.329635 1.770793 24 H 2.198432 3.092867 4.758926 1.769188 2.346751 25 H 3.999248 3.051526 5.172170 4.228302 4.264837 26 H 6.401912 5.597997 6.580934 5.975287 6.975849 27 H 6.866844 5.434863 6.118790 7.150343 7.486731 28 H 5.742282 4.620849 4.054083 6.179837 6.608311 29 H 4.925581 4.866089 4.147671 4.372989 5.910131 30 H 3.471211 4.005367 2.329094 3.367596 4.574320 11 12 13 14 15 11 C 0.000000 12 C 1.533997 0.000000 13 C 2.491792 1.470065 0.000000 14 C 3.009415 2.692016 1.513068 0.000000 15 C 2.581123 3.065078 2.547917 1.540748 0.000000 16 C 1.535867 2.537863 2.812266 2.615645 1.548411 17 H 1.105981 2.171376 3.416295 4.065152 3.530423 18 H 2.185522 1.108137 2.137090 3.455966 3.967683 19 H 2.937847 3.634969 3.192265 2.144266 1.110836 20 H 2.168779 2.793941 3.070646 3.020413 2.176287 21 H 4.546460 4.122302 3.243160 2.790318 3.147051 22 H 6.246514 5.301032 4.550491 4.781565 5.564111 23 H 6.582742 5.285236 4.300264 4.767789 6.064267 24 H 4.625797 3.102284 2.820306 4.125173 5.289493 25 H 2.175519 1.114953 2.097745 3.349367 3.684408 26 H 1.106709 2.171216 2.932888 3.276856 2.848192 27 H 2.170511 3.490467 3.875029 3.532065 2.177949 28 H 3.511657 3.986928 3.369612 2.193050 1.102982 29 H 3.617835 3.359872 2.195571 1.113147 2.131287 30 H 5.185060 4.419380 2.956328 2.305420 3.642566 16 17 18 19 20 16 C 0.000000 17 H 2.177927 0.000000 18 H 3.486153 2.613180 0.000000 19 H 2.158129 3.891611 4.342493 0.000000 20 H 1.106952 2.502698 3.850989 3.056178 0.000000 21 H 3.681564 5.234952 5.118354 4.181396 3.149016 22 H 5.836587 6.752490 6.040799 6.600806 5.151785 23 H 6.576952 7.254172 5.656878 6.895377 6.243812 24 H 5.276779 5.107147 3.058050 6.011408 5.142978 25 H 2.952563 2.396142 1.771036 4.445629 2.782443 26 H 2.175573 1.770295 2.413763 2.778508 3.085935 27 H 1.106334 2.484287 4.323674 2.387605 1.770896 28 H 2.178008 4.336595 4.965507 1.769285 2.419562 29 H 3.374884 4.721652 3.872806 2.174946 3.986591 30 H 4.809237 6.189099 4.992081 4.161175 4.923830 21 22 23 24 25 21 H 0.000000 22 H 2.648722 0.000000 23 H 3.963276 2.463539 0.000000 24 H 4.549545 4.082018 3.017157 0.000000 25 H 3.984411 4.765183 5.024557 2.829090 0.000000 26 H 5.320652 7.120906 7.209045 5.180722 3.066866 27 H 4.535178 6.799385 7.659327 6.355383 3.901981 28 H 2.812225 5.429575 6.246488 5.937803 4.421234 29 H 3.728643 5.627696 5.249466 4.657607 4.195643 30 H 2.938692 4.049570 3.399612 4.187810 4.810916 26 27 28 29 30 26 H 0.000000 27 H 2.506107 0.000000 28 H 3.877415 2.562471 0.000000 29 H 3.552424 4.132134 2.779517 0.000000 30 H 5.481433 5.736309 3.777503 2.344430 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7066513 0.6980170 0.6119751 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5911638492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000111 -0.000280 -0.000100 Rot= 1.000000 -0.000003 -0.000019 -0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.358297733798E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.19D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.51D-04 Max=2.66D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.18D-05 Max=5.69D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.67D-06 Max=1.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.18D-06 Max=1.46D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.22D-07 Max=1.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 34 RMS=3.15D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002995758 -0.001400068 -0.001988192 2 6 -0.004204678 -0.001241362 -0.000933550 3 6 -0.014289757 -0.000515907 0.004329970 4 6 -0.000949724 0.002372693 0.002114645 5 6 0.002225923 -0.001756707 0.000884055 6 6 0.001592177 -0.003761248 -0.000778973 7 1 -0.000226905 0.000086336 -0.000293187 8 1 0.000073931 0.000441336 -0.001031622 9 1 0.000094943 -0.000203147 0.000011327 10 1 0.000302300 -0.000468688 -0.000022044 11 6 -0.000980041 -0.002485454 -0.002590031 12 6 -0.004029256 0.006411906 -0.002696189 13 6 -0.000522339 0.008358664 -0.000757052 14 6 0.004535146 0.003033284 0.002069500 15 6 0.011934885 -0.003786197 0.002988996 16 6 0.006611657 -0.002581144 -0.001771149 17 1 -0.000370173 -0.000456808 -0.000190905 18 1 -0.000782574 0.000496653 -0.000248472 19 1 0.001031385 -0.001012067 0.000303785 20 1 0.000399364 0.000167494 -0.000001876 21 1 0.000438835 -0.000922861 0.000342814 22 1 -0.000455746 -0.000259166 -0.000031195 23 1 0.000025945 -0.000456348 -0.000085308 24 1 0.000439969 -0.000090611 0.000149100 25 1 -0.000436032 0.000798951 -0.000232176 26 1 -0.000163796 -0.000502734 -0.000202129 27 1 0.000621116 -0.000592815 -0.000332853 28 1 0.001528185 -0.000104889 0.000573758 29 1 -0.000125879 0.000709486 0.000098259 30 1 -0.001323104 -0.000278583 0.000320694 ------------------------------------------------------------------- Cartesian Forces: Max 0.014289757 RMS 0.002813191 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 = 0.000000477 at pt 33 Maximum DWI gradient std dev = 0.002029606 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 4.20855 # 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 2.234030 -0.485920 1.264099 2 6 0 1.413872 -1.556061 0.490234 3 6 0 0.772394 -1.055455 -0.812509 4 6 0 0.836142 0.469210 -0.762831 5 6 0 2.016880 1.316131 -0.556720 6 6 0 2.961309 0.569851 0.408567 7 1 0 1.548414 0.039450 1.958252 8 1 0 2.063185 -2.422417 0.272311 9 1 0 2.530755 1.534060 -1.513617 10 1 0 3.460583 1.297011 1.074785 11 6 0 -2.714803 1.094462 0.426993 12 6 0 -1.295658 1.602307 0.141217 13 6 0 -0.488947 0.603067 -0.573680 14 6 0 -0.849530 -0.820401 -0.948997 15 6 0 -2.124863 -1.326450 -0.255266 16 6 0 -2.714674 -0.388969 0.825893 17 1 0 -3.170846 1.701080 1.231558 18 1 0 -1.328603 2.562642 -0.410486 19 1 0 -2.895531 -1.445864 -1.046625 20 1 0 -2.138501 -0.513684 1.762847 21 1 0 0.615205 -1.927119 1.161498 22 1 0 2.978682 -1.003807 1.897113 23 1 0 3.762710 0.078564 -0.173988 24 1 0 1.721052 2.299678 -0.139502 25 1 0 -0.781339 1.826886 1.104647 26 1 0 -3.347856 1.241082 -0.468815 27 1 0 -3.749722 -0.707017 1.053402 28 1 0 -1.971193 -2.330274 0.175505 29 1 0 -1.035782 -0.933878 -2.041726 30 1 0 1.189273 -1.555624 -1.694040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554583 0.000000 3 C 2.602509 1.535982 0.000000 4 C 2.640986 2.450645 1.526806 0.000000 5 C 2.570977 3.115962 2.690464 1.467616 0.000000 6 C 1.541273 2.630728 2.987306 2.428710 1.542938 7 H 1.108121 2.172287 3.078659 2.845403 2.859101 8 H 2.182396 1.104387 2.170614 3.307364 3.829645 9 H 3.447328 3.848596 3.207643 2.137591 1.107796 10 H 2.172352 3.559599 4.040092 3.309045 2.178636 11 C 5.262062 4.906651 4.280076 3.796819 4.837939 12 C 4.252088 4.175961 3.500019 2.577942 3.397340 13 C 3.460914 3.068300 2.097311 1.345198 2.605363 14 C 3.810251 2.781289 1.644541 2.130551 3.596520 15 C 4.692005 3.623691 2.962778 3.499939 4.922209 16 C 4.969014 4.303448 3.910014 3.983568 5.215994 17 H 5.830670 5.672580 5.227412 4.642311 5.500784 18 H 4.978988 5.029531 4.203147 3.031951 3.573154 19 H 5.707305 4.576574 3.696065 4.203978 5.656890 20 H 4.400971 3.914773 3.924192 4.024131 5.098608 21 H 2.169833 1.107316 2.163610 3.081274 3.928821 22 H 1.106083 2.175528 3.494628 3.719618 3.511193 23 H 2.173385 2.937725 3.261242 3.010671 2.173932 24 H 3.161138 3.918883 3.551030 2.126550 1.108580 25 H 3.803544 4.079312 3.794400 2.819043 3.294092 26 H 6.094503 5.605161 4.729552 4.264748 5.365980 27 H 5.991541 5.263149 4.904341 5.070736 6.319756 28 H 4.719171 3.486707 3.182547 4.074152 5.453178 29 H 4.671276 3.577533 2.189807 2.666146 4.072657 30 H 3.314570 2.195791 1.095926 2.256503 3.197719 6 7 8 9 10 6 C 0.000000 7 H 2.163128 0.000000 8 H 3.127117 3.027899 0.000000 9 H 2.193140 3.905474 4.365990 0.000000 10 H 1.105388 2.453236 4.053495 2.760543 0.000000 11 C 5.700333 4.651109 5.934773 5.610267 6.212572 12 C 4.388531 3.719258 5.243798 4.169481 4.856603 13 C 3.587503 3.298361 4.047547 3.296791 4.335641 14 C 4.277648 3.865433 3.541463 4.157957 5.211162 15 C 5.468618 4.500923 4.361104 5.607205 6.312590 16 C 5.771506 4.431670 5.222002 6.056887 6.406113 17 H 6.289699 5.055740 6.731899 6.330256 6.645578 18 H 4.800563 4.500516 6.068052 4.143613 5.171476 19 H 6.362646 5.566335 5.223229 6.208269 7.240437 20 H 5.386667 3.733293 4.849652 6.060563 5.924676 21 H 3.507987 2.317993 1.769921 4.775493 4.301013 22 H 2.166212 1.771381 2.343196 4.274867 2.490425 23 H 1.105883 3.074262 3.056546 2.330404 1.770685 24 H 2.197934 3.088528 4.752349 1.769176 2.346445 25 H 4.009000 3.057992 5.180799 4.232142 4.274993 26 H 6.405147 5.595357 6.576462 5.977919 6.981452 27 H 6.861788 5.426436 6.110858 7.145377 7.483655 28 H 5.726659 4.602326 4.036592 6.168772 6.593185 29 H 4.923604 4.860583 4.144167 4.369188 5.908199 30 H 3.475444 4.001560 2.319826 3.373169 4.578511 11 12 13 14 15 11 C 0.000000 12 C 1.534127 0.000000 13 C 2.489428 1.469810 0.000000 14 C 3.006542 2.693902 1.515633 0.000000 15 C 2.583471 3.069592 2.549637 1.537473 0.000000 16 C 1.536128 2.539206 2.810125 2.610581 1.547790 17 H 1.106022 2.171389 3.414250 4.062167 3.531384 18 H 2.185973 1.108019 2.138128 3.458972 3.972803 19 H 2.942358 3.641690 3.195848 2.141694 1.111053 20 H 2.168586 2.795976 3.070427 3.018215 2.175673 21 H 4.556139 4.141161 3.260650 2.797224 3.142609 22 H 6.243377 5.305184 4.550968 4.773802 5.548243 23 H 6.584178 5.292281 4.302493 4.762514 6.053444 24 H 4.631444 3.108966 2.819769 4.122871 5.287085 25 H 2.175763 1.114970 2.097620 3.351155 3.687540 26 H 1.106673 2.171206 2.931112 3.274434 2.851936 27 H 2.169971 3.491058 3.872515 3.526127 2.176345 28 H 3.513548 3.990327 3.370878 2.191426 1.103104 29 H 3.609412 3.356339 2.194627 1.114282 2.128767 30 H 5.173350 4.417644 2.954924 2.291803 3.620234 16 17 18 19 20 16 C 0.000000 17 H 2.177375 0.000000 18 H 3.487383 2.613897 0.000000 19 H 2.157791 3.894763 4.350639 0.000000 20 H 1.106983 2.500638 3.852674 3.055354 0.000000 21 H 3.683291 5.244323 5.138821 4.175246 3.153143 22 H 5.825791 6.751005 6.049569 6.585392 5.142354 23 H 6.570758 7.258259 5.669925 6.886040 6.239101 24 H 5.276029 5.115544 3.072943 6.013717 5.141020 25 H 2.953896 2.396179 1.771007 4.450694 2.784490 26 H 2.175834 1.770367 2.413981 2.785344 3.085783 27 H 1.106453 2.483097 4.323825 2.384460 1.771080 28 H 2.178172 4.336615 4.969601 1.769232 2.418190 29 H 3.367321 4.713374 3.869411 2.170489 3.983382 30 H 4.790820 6.178664 4.994730 4.137248 4.910172 21 22 23 24 25 21 H 0.000000 22 H 2.641904 0.000000 23 H 3.963972 2.464891 0.000000 24 H 4.558652 4.079515 3.017102 0.000000 25 H 4.005761 4.772692 5.033877 2.834326 0.000000 26 H 5.329284 7.117740 7.211000 5.188728 3.066913 27 H 4.533533 6.787588 7.652468 6.355518 3.903151 28 H 2.797172 5.405988 6.229149 5.930291 4.422786 29 H 3.738038 5.624524 5.247763 4.655586 4.193594 30 H 2.936267 4.050045 3.406421 4.190791 4.812208 26 27 28 29 30 26 H 0.000000 27 H 2.504742 0.000000 28 H 3.881357 2.562973 0.000000 29 H 3.542624 4.122712 2.782270 0.000000 30 H 5.468847 5.715090 3.752843 2.336306 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7063443 0.6996299 0.6126281 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7228787329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000120 -0.000321 -0.000093 Rot= 1.000000 0.000014 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344281170133E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.18D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.50D-04 Max=2.63D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.16D-05 Max=5.54D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.61D-06 Max=1.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.15D-06 Max=1.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.17D-07 Max=1.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.11D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.58D-09 Max=3.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002957442 -0.001520483 -0.001613811 2 6 -0.003762562 -0.001407082 -0.000753135 3 6 -0.010597645 0.000166866 0.003603918 4 6 -0.000891320 0.002193384 0.002061345 5 6 0.002147263 -0.001715170 0.000716821 6 6 0.001396961 -0.003925822 -0.000791412 7 1 -0.000242112 0.000077537 -0.000283608 8 1 0.000021983 0.000332562 -0.000837939 9 1 0.000095453 -0.000217193 -0.000001592 10 1 0.000290895 -0.000479336 -0.000033116 11 6 -0.001014489 -0.002513281 -0.002570463 12 6 -0.003960381 0.006114404 -0.002746874 13 6 -0.000541076 0.007599179 -0.000602037 14 6 0.002619187 0.003800627 0.001482173 15 6 0.010448942 -0.003738778 0.003172562 16 6 0.006117421 -0.002440556 -0.001263025 17 1 -0.000372822 -0.000431881 -0.000213855 18 1 -0.000772628 0.000442465 -0.000297146 19 1 0.000861774 -0.001113799 0.000404586 20 1 0.000416971 0.000176813 0.000002098 21 1 0.000313968 -0.000796862 0.000229596 22 1 -0.000447325 -0.000235166 0.000016113 23 1 0.000001113 -0.000481204 -0.000086489 24 1 0.000440967 -0.000086324 0.000125808 25 1 -0.000436677 0.000814118 -0.000249407 26 1 -0.000151494 -0.000525047 -0.000212722 27 1 0.000587905 -0.000540047 -0.000210912 28 1 0.001529168 -0.000060448 0.000615423 29 1 -0.000141488 0.000668952 0.000076223 30 1 -0.001000507 -0.000158426 0.000260876 ------------------------------------------------------------------- Cartesian Forces: Max 0.010597645 RMS 0.002447080 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 = 0.000000285 at pt 33 Maximum DWI gradient std dev = 0.001920549 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17513 NET REACTION COORDINATE UP TO THIS POINT = 4.38368 # 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 2.230860 -0.487628 1.262560 2 6 0 1.410031 -1.557625 0.489479 3 6 0 0.762511 -1.054916 -0.809031 4 6 0 0.835217 0.471538 -0.760610 5 6 0 2.019180 1.314305 -0.556009 6 6 0 2.962721 0.565502 0.407711 7 1 0 1.545182 0.040399 1.954680 8 1 0 2.063341 -2.419025 0.262604 9 1 0 2.532008 1.531166 -1.513709 10 1 0 3.464313 1.290760 1.074290 11 6 0 -2.715928 1.091723 0.424213 12 6 0 -1.299920 1.608756 0.138194 13 6 0 -0.489543 0.610918 -0.574243 14 6 0 -0.847413 -0.815990 -0.947693 15 6 0 -2.114253 -1.330456 -0.251721 16 6 0 -2.708314 -0.391527 0.824810 17 1 0 -3.175703 1.695734 1.228667 18 1 0 -1.338519 2.568055 -0.414694 19 1 0 -2.885540 -1.460809 -1.040970 20 1 0 -2.132980 -0.511326 1.762974 21 1 0 0.618259 -1.936669 1.163985 22 1 0 2.972985 -1.006705 1.897657 23 1 0 3.762555 0.072162 -0.175131 24 1 0 1.726782 2.298639 -0.137998 25 1 0 -0.786958 1.837500 1.101336 26 1 0 -3.349772 1.234156 -0.471672 27 1 0 -3.742399 -0.713666 1.051478 28 1 0 -1.951463 -2.330965 0.183808 29 1 0 -1.037775 -0.925429 -2.040979 30 1 0 1.178112 -1.556886 -1.691078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554448 0.000000 3 C 2.601798 1.535619 0.000000 4 C 2.638378 2.451660 1.528951 0.000000 5 C 2.568845 3.116423 2.693779 1.467613 0.000000 6 C 1.541257 2.631578 2.991177 2.429007 1.542637 7 H 1.108149 2.172271 3.074147 2.839495 2.855008 8 H 2.181346 1.104670 2.168261 3.303121 3.822281 9 H 3.445851 3.848665 3.211776 2.137538 1.107796 10 H 2.172445 3.560250 4.043368 3.309098 2.178724 11 C 5.260028 4.903759 4.269484 3.794611 4.840623 12 C 4.257397 4.182488 3.499429 2.580683 3.403682 13 C 3.461393 3.072860 2.097086 1.345046 2.605529 14 C 3.803788 2.776966 1.633453 2.126963 3.592900 15 C 4.677971 3.608540 2.943177 3.493641 4.916567 16 C 4.959465 4.293366 3.893089 3.976814 5.212075 17 H 5.830878 5.670952 5.218028 4.641482 5.506121 18 H 4.989073 5.039176 4.206631 3.039765 3.586922 19 H 5.694811 4.561094 3.677882 4.201975 5.656211 20 H 4.392502 3.907616 3.910827 4.018046 5.094217 21 H 2.170234 1.107039 2.165892 3.090404 3.935707 22 H 1.106136 2.174696 3.494950 3.717746 3.509601 23 H 2.174031 2.938075 3.266863 3.011909 2.174246 24 H 3.158946 3.919800 3.553369 2.126225 1.108668 25 H 3.813061 4.089989 3.796897 2.822082 3.300748 26 H 6.092254 5.601213 4.718531 4.263708 5.370213 27 H 5.981259 5.251252 4.885914 5.063885 6.316049 28 H 4.696107 3.462821 3.159064 4.063438 5.440710 29 H 4.667871 3.576961 2.185291 2.664387 4.070199 30 H 3.312940 2.192855 1.096680 2.257842 3.199924 6 7 8 9 10 6 C 0.000000 7 H 2.162929 0.000000 8 H 3.120472 3.029913 0.000000 9 H 2.193143 3.902042 4.356483 0.000000 10 H 1.105406 2.453885 4.047723 2.761291 0.000000 11 C 5.703003 4.648083 5.932360 5.611550 6.217524 12 C 4.396718 3.722092 5.248812 4.173545 4.865729 13 C 3.589488 3.295611 4.049456 3.295334 4.337375 14 C 4.273495 3.857678 3.536528 4.153312 5.207475 15 C 5.459412 4.487640 4.347621 5.600825 6.304719 16 C 5.766326 4.422148 5.214932 6.051974 6.402628 17 H 6.295366 5.055095 6.731426 6.334483 6.654145 18 H 4.815313 4.507628 6.074731 4.154992 5.188040 19 H 6.356632 5.555073 5.206621 6.206868 7.236441 20 H 5.381679 3.724249 4.847632 6.055620 5.920430 21 H 3.511312 2.322322 1.770146 4.781042 4.303994 22 H 2.166074 1.771524 2.344248 4.274654 2.489514 23 H 1.105814 3.074710 3.047122 2.331251 1.770589 24 H 2.197523 3.084141 4.746589 1.769177 2.346162 25 H 4.019849 3.065395 5.190923 4.236489 4.286369 26 H 6.408431 5.592211 6.571658 5.980752 6.987486 27 H 6.856336 5.416908 6.102228 7.140562 7.480303 28 H 5.708665 4.581035 4.016543 6.156227 6.575749 29 H 4.921680 4.854872 4.141769 4.365343 5.906369 30 H 3.477682 3.997200 2.311664 3.376471 4.580727 11 12 13 14 15 11 C 0.000000 12 C 1.534343 0.000000 13 C 2.486942 1.469679 0.000000 14 C 3.002140 2.695052 1.517762 0.000000 15 C 2.585702 3.074759 2.551987 1.534254 0.000000 16 C 1.536414 2.540894 2.808058 2.604781 1.547067 17 H 1.106059 2.171464 3.412149 4.057860 3.532145 18 H 2.186453 1.107895 2.139299 3.460785 3.978280 19 H 2.948042 3.650595 3.201669 2.139731 1.111210 20 H 2.168381 2.797972 3.069674 3.015496 2.174930 21 H 4.564563 4.159531 3.277021 2.804158 3.136613 22 H 6.240046 5.309808 4.551494 4.767371 5.532145 23 H 6.585550 5.299807 4.304636 4.757886 6.042357 24 H 4.637931 3.116592 2.819718 4.121043 5.285529 25 H 2.176145 1.114942 2.097743 3.353086 3.691670 26 H 1.106641 2.171211 2.929139 3.269785 2.855192 27 H 2.169454 3.491909 3.870214 3.519673 2.174768 28 H 3.515252 3.993493 3.371428 2.189605 1.103270 29 H 3.600316 3.352553 2.193681 1.115119 2.127040 30 H 5.162668 4.416806 2.954280 2.281294 3.600374 16 17 18 19 20 16 C 0.000000 17 H 2.176743 0.000000 18 H 3.488815 2.614732 0.000000 19 H 2.157755 3.898616 4.360876 0.000000 20 H 1.107029 2.498774 3.854348 3.054499 0.000000 21 H 3.683557 5.252874 5.158852 4.167119 3.155901 22 H 5.814344 6.749599 6.059286 6.569935 5.131707 23 H 6.564071 7.262648 5.683998 6.877270 6.233301 24 H 5.275800 5.125000 3.089533 6.018498 5.138809 25 H 2.955780 2.396333 1.770954 4.457843 2.786849 26 H 2.176047 1.770453 2.414057 2.793286 3.085601 27 H 1.106564 2.481481 4.324117 2.381338 1.771270 28 H 2.178331 4.336450 4.973359 1.769111 2.416154 29 H 3.359836 4.704446 3.865188 2.168152 3.980077 30 H 4.774103 6.169291 4.997773 4.116447 4.897653 21 22 23 24 25 21 H 0.000000 22 H 2.635876 0.000000 23 H 3.964244 2.466540 0.000000 24 H 4.567474 4.077034 3.017110 0.000000 25 H 4.027768 4.781296 5.044190 2.840332 0.000000 26 H 5.336177 7.114242 7.212723 5.197679 3.066985 27 H 4.530313 6.774826 7.645026 6.356160 3.904557 28 H 2.778433 5.379696 6.209176 5.921678 4.424255 29 H 3.746579 5.621891 5.245927 4.653894 4.191758 30 H 2.934119 4.050097 3.410460 4.192633 4.814658 26 27 28 29 30 26 H 0.000000 27 H 2.503627 0.000000 28 H 3.885230 2.564363 0.000000 29 H 3.531553 4.113773 2.785684 0.000000 30 H 5.456978 5.695969 3.729429 2.330521 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059703 0.7011522 0.6132218 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8415037144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000122 -0.000353 -0.000082 Rot= 1.000000 0.000034 -0.000021 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.331820846721E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.16D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.91D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.49D-04 Max=2.60D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.47D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.57D-06 Max=9.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.12D-06 Max=1.39D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.13D-07 Max=1.92D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.08D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002864634 -0.001615672 -0.001223922 2 6 -0.003324722 -0.001485632 -0.000643756 3 6 -0.007691377 0.000780694 0.002823375 4 6 -0.000819108 0.002109292 0.002023885 5 6 0.002082932 -0.001637486 0.000601784 6 6 0.001204596 -0.004058521 -0.000774721 7 1 -0.000252480 0.000067094 -0.000269729 8 1 -0.000025262 0.000230037 -0.000661675 9 1 0.000097456 -0.000228718 -0.000010579 10 1 0.000283787 -0.000487501 -0.000044744 11 6 -0.001049528 -0.002512033 -0.002536360 12 6 -0.003882088 0.005737426 -0.002806191 13 6 -0.000539411 0.006853009 -0.000433498 14 6 0.001315596 0.004240910 0.000928001 15 6 0.009098135 -0.003639431 0.003323236 16 6 0.005581449 -0.002261163 -0.000739469 17 1 -0.000371715 -0.000398431 -0.000237722 18 1 -0.000757133 0.000382496 -0.000345482 19 1 0.000723337 -0.001179234 0.000489632 20 1 0.000427925 0.000188544 0.000009093 21 1 0.000194643 -0.000665933 0.000131526 22 1 -0.000434518 -0.000210165 0.000063801 23 1 -0.000026723 -0.000504956 -0.000088747 24 1 0.000444862 -0.000077885 0.000105724 25 1 -0.000435661 0.000820232 -0.000267370 26 1 -0.000138350 -0.000543880 -0.000222084 27 1 0.000550427 -0.000484673 -0.000091119 28 1 0.001507001 -0.000011207 0.000647075 29 1 -0.000164495 0.000636550 0.000054925 30 1 -0.000734940 -0.000043762 0.000195109 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098135 RMS 0.002164867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.001789217 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 4.55882 # 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 2.227495 -0.489611 1.261315 2 6 0 1.406280 -1.559391 0.488726 3 6 0 0.754626 -1.053654 -0.806115 4 6 0 0.834285 0.474055 -0.758202 5 6 0 2.021652 1.312401 -0.555329 6 6 0 2.964060 0.560571 0.406804 7 1 0 1.541509 0.041291 1.950969 8 1 0 2.062827 -2.416575 0.254192 9 1 0 2.533435 1.527837 -1.513908 10 1 0 3.468362 1.283773 1.073589 11 6 0 -2.717215 1.088722 0.421195 12 6 0 -1.304527 1.615381 0.134789 13 6 0 -0.490189 0.618708 -0.574662 14 6 0 -0.846322 -0.810786 -0.946862 15 6 0 -2.104027 -1.334708 -0.247651 16 6 0 -2.701937 -0.394116 0.824228 17 1 0 -3.181028 1.690361 1.225149 18 1 0 -1.349205 2.573172 -0.420012 19 1 0 -2.876321 -1.477932 -1.033772 20 1 0 -2.126789 -0.508548 1.763244 21 1 0 0.620085 -1.945347 1.165410 22 1 0 2.966905 -1.009574 1.898897 23 1 0 3.761989 0.064780 -0.176431 24 1 0 1.733169 2.297644 -0.136586 25 1 0 -0.793121 1.849231 1.097454 26 1 0 -3.351716 1.226285 -0.474955 27 1 0 -3.734859 -0.720231 1.050968 28 1 0 -1.930155 -2.331144 0.193379 29 1 0 -1.040294 -0.916568 -2.040432 30 1 0 1.169163 -1.556745 -1.688755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554258 0.000000 3 C 2.600337 1.535264 0.000000 4 C 2.635931 2.452940 1.530535 0.000000 5 C 2.567063 3.117038 2.695638 1.467591 0.000000 6 C 1.541298 2.632039 2.993074 2.429129 1.542427 7 H 1.108177 2.172240 3.069137 2.833207 2.850927 8 H 2.180505 1.104909 2.166378 3.300000 3.816056 9 H 3.444641 3.848636 3.213912 2.137442 1.107794 10 H 2.172529 3.560594 4.044900 3.308998 2.178799 11 C 5.258050 4.901049 4.260252 3.792354 4.843603 12 C 4.263242 4.189622 3.499880 2.583520 3.410502 13 C 3.461934 3.077582 2.097602 1.344932 2.605941 14 C 3.798362 2.774084 1.625371 2.123876 3.589777 15 C 4.664038 3.593743 2.926221 3.487974 4.911525 16 C 4.949694 4.283443 3.878252 3.970224 5.208423 17 H 5.831441 5.669798 5.210089 4.640670 5.511881 18 H 5.000028 5.049414 4.210588 3.047670 3.601462 19 H 5.682706 4.545912 3.662734 4.201761 5.657297 20 H 4.383159 3.900160 3.898884 4.011378 5.089321 21 H 2.170745 1.106782 2.167978 3.098334 3.941860 22 H 1.106165 2.174036 3.494740 3.716100 3.508318 23 H 2.174657 2.937640 3.269806 3.012875 2.174603 24 H 3.157098 3.921045 3.554858 2.126000 1.108724 25 H 3.823762 4.102027 3.800769 2.825424 3.307994 26 H 6.089871 5.597071 4.708486 4.262474 5.374659 27 H 5.970519 5.239429 4.869846 5.057320 6.312622 28 H 4.670951 3.437242 3.136721 4.051762 5.427040 29 H 4.665005 3.577092 2.182675 2.663079 4.068089 30 H 3.310854 2.190356 1.097267 2.258809 3.200530 6 7 8 9 10 6 C 0.000000 7 H 2.162811 0.000000 8 H 3.114307 3.031820 0.000000 9 H 2.193211 3.898603 4.348107 0.000000 10 H 1.105416 2.454856 4.042216 2.762028 0.000000 11 C 5.705790 4.644788 5.929907 5.613089 6.222944 12 C 4.405389 3.725076 5.254522 4.178016 4.875632 13 C 3.591447 3.292419 4.051893 3.294085 4.339259 14 C 4.269900 3.850351 3.533304 4.148910 5.204412 15 C 5.450312 4.474062 4.334162 5.594964 6.297113 16 C 5.761007 4.412025 5.207520 6.047306 6.399226 17 H 6.301445 5.054562 6.731099 6.339079 6.663533 18 H 4.830987 4.515329 6.082276 4.167040 5.205992 19 H 6.351442 5.543821 5.189903 6.207305 7.233464 20 H 5.375843 3.714024 4.844656 6.050146 5.915552 21 H 3.514161 2.326555 1.770277 4.785673 4.306777 22 H 2.166034 1.771661 2.345647 4.274762 2.488379 23 H 1.105741 3.075210 3.038043 2.332108 1.770512 24 H 2.197222 3.079894 4.741860 1.769192 2.345923 25 H 4.031632 3.073700 5.202368 4.241283 4.298902 26 H 6.411685 5.588647 6.566534 5.983758 6.993909 27 H 6.850614 5.406475 6.093078 7.136098 7.476826 28 H 5.688664 4.557414 3.994359 6.142491 6.556400 29 H 4.919934 4.849173 4.140614 4.361637 5.904795 30 H 3.477938 3.992487 2.304992 3.377344 4.580983 11 12 13 14 15 11 C 0.000000 12 C 1.534629 0.000000 13 C 2.484410 1.469634 0.000000 14 C 2.996657 2.695591 1.519480 0.000000 15 C 2.587733 3.080338 2.554847 1.531408 0.000000 16 C 1.536710 2.542865 2.806161 2.598785 1.546329 17 H 1.106090 2.171580 3.410040 4.052681 3.532720 18 H 2.186933 1.107774 2.140503 3.461450 3.983841 19 H 2.954650 3.661238 3.209410 2.138582 1.111278 20 H 2.168171 2.799831 3.068382 3.012577 2.174110 21 H 4.571324 4.176733 3.291647 2.810565 3.128963 22 H 6.236639 5.314847 4.552065 4.762202 5.516134 23 H 6.586783 5.307618 4.306558 4.753600 6.031068 24 H 4.645270 3.125176 2.820293 4.119789 5.284920 25 H 2.176658 1.114875 2.098077 3.355258 3.696654 26 H 1.106617 2.171214 2.927017 3.263335 2.857810 27 H 2.168991 3.492990 3.868244 3.513285 2.173386 28 H 3.516653 3.996236 3.371204 2.187768 1.103460 29 H 3.590662 3.348458 2.192754 1.115665 2.126131 30 H 5.153089 4.416655 2.954192 2.273552 3.583275 16 17 18 19 20 16 C 0.000000 17 H 2.176077 0.000000 18 H 3.490389 2.615624 0.000000 19 H 2.158062 3.903032 4.372669 0.000000 20 H 1.107087 2.497231 3.855936 3.053654 0.000000 21 H 3.682194 5.260266 5.177710 4.156891 3.157073 22 H 5.802541 6.748382 6.069778 6.554632 5.120073 23 H 6.557000 7.267216 5.698743 6.868927 6.226456 24 H 5.276258 5.135411 3.107615 6.025555 5.136471 25 H 2.958182 2.396590 1.770882 4.466751 2.789456 26 H 2.176187 1.770553 2.413955 2.801976 3.085389 27 H 1.106656 2.479520 4.324538 2.378517 1.771450 28 H 2.178462 4.336097 4.976552 1.768927 2.413503 29 H 3.352654 4.694980 3.859983 2.167830 3.976795 30 H 4.759434 6.161063 5.000810 4.098922 4.886544 21 22 23 24 25 21 H 0.000000 22 H 2.630825 0.000000 23 H 3.963927 2.468478 0.000000 24 H 4.575710 4.074676 3.017181 0.000000 25 H 4.049765 4.790916 5.055303 2.847116 0.000000 26 H 5.340904 7.110500 7.214085 5.207529 3.067074 27 H 4.525433 6.761386 7.637112 6.357450 3.906164 28 H 2.756339 5.351312 6.186899 5.912232 4.425578 29 H 3.754020 5.620018 5.243993 4.652728 4.190115 30 H 2.932365 4.050003 3.411629 4.193285 4.818112 26 27 28 29 30 26 H 0.000000 27 H 2.502831 0.000000 28 H 3.888805 2.566604 0.000000 29 H 3.519262 4.105603 2.789765 0.000000 30 H 5.445816 5.679372 3.707815 2.327059 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7055316 0.7025539 0.6137523 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9452548376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000118 -0.000373 -0.000072 Rot= 1.000000 0.000055 -0.000022 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.320525908375E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.15D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.90D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.48D-04 Max=2.57D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.43D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.55D-06 Max=9.58D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.10D-06 Max=1.36D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.11D-07 Max=1.88D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.06D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.43D-09 Max=3.32D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002740951 -0.001683241 -0.000864987 2 6 -0.002954209 -0.001469102 -0.000618675 3 6 -0.005560652 0.001282795 0.002070960 4 6 -0.000742787 0.002103205 0.001990461 5 6 0.002036886 -0.001532478 0.000542483 6 6 0.001034100 -0.004150035 -0.000730753 7 1 -0.000256663 0.000055596 -0.000252427 8 1 -0.000067134 0.000144187 -0.000518197 9 1 0.000101294 -0.000236199 -0.000014650 10 1 0.000281282 -0.000493336 -0.000055240 11 6 -0.001090975 -0.002482370 -0.002490736 12 6 -0.003804813 0.005308592 -0.002864722 13 6 -0.000524680 0.006151786 -0.000267895 14 6 0.000529043 0.004373795 0.000476069 15 6 0.007986835 -0.003475919 0.003435330 16 6 0.005059162 -0.002057914 -0.000246905 17 1 -0.000368230 -0.000360102 -0.000260325 18 1 -0.000737335 0.000320546 -0.000389963 19 1 0.000622961 -0.001201591 0.000552747 20 1 0.000430634 0.000201919 0.000018774 21 1 0.000089823 -0.000541838 0.000051691 22 1 -0.000419904 -0.000189602 0.000104406 23 1 -0.000054685 -0.000525299 -0.000091506 24 1 0.000450540 -0.000067030 0.000090728 25 1 -0.000434199 0.000816842 -0.000284432 26 1 -0.000126097 -0.000557811 -0.000229301 27 1 0.000513162 -0.000433011 0.000013969 28 1 0.001463361 0.000037831 0.000664440 29 1 -0.000186468 0.000603015 0.000038210 30 1 -0.000529304 0.000056768 0.000130444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007986835 RMS 0.001954999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.001889090 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 4.73401 # 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 2.224019 -0.491829 1.260392 2 6 0 1.402637 -1.561234 0.487896 3 6 0 0.748428 -1.051722 -0.803879 4 6 0 0.833371 0.476807 -0.755642 5 6 0 2.024278 1.310487 -0.554635 6 6 0 2.965309 0.555142 0.405893 7 1 0 1.537511 0.042081 1.947243 8 1 0 2.061617 -2.415020 0.247024 9 1 0 2.535053 1.524157 -1.514150 10 1 0 3.472742 1.276140 1.072692 11 6 0 -2.718668 1.085526 0.417993 12 6 0 -1.309420 1.621980 0.131030 13 6 0 -0.490863 0.626272 -0.574912 14 6 0 -0.845910 -0.805136 -0.946467 15 6 0 -2.094220 -1.339051 -0.243117 16 6 0 -2.695679 -0.396648 0.824198 17 1 0 -3.186731 1.685151 1.221019 18 1 0 -1.360448 2.577789 -0.426422 19 1 0 -2.867720 -1.496521 -1.025282 20 1 0 -2.120102 -0.505330 1.763712 21 1 0 0.620652 -1.952910 1.165805 22 1 0 2.960555 -1.012423 1.900783 23 1 0 3.760970 0.056507 -0.177887 24 1 0 1.740170 2.296751 -0.135238 25 1 0 -0.799758 1.861818 1.093030 26 1 0 -3.353663 1.217592 -0.478617 27 1 0 -3.727247 -0.726600 1.051872 28 1 0 -1.907866 -2.330745 0.203960 29 1 0 -1.043314 -0.907529 -2.040052 30 1 0 1.162223 -1.555192 -1.687199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554041 0.000000 3 C 2.598473 1.535016 0.000000 4 C 2.633733 2.454396 1.531647 0.000000 5 C 2.565650 3.117706 2.696284 1.467545 0.000000 6 C 1.541371 2.632055 2.993346 2.429086 1.542303 7 H 1.108204 2.172211 3.063939 2.826727 2.846962 8 H 2.179898 1.105091 2.165051 3.297968 3.810965 9 H 3.443693 3.848401 3.214291 2.137288 1.107797 10 H 2.172614 3.560619 4.045040 3.308779 2.178858 11 C 5.256219 4.898508 4.252241 3.790111 4.846871 12 C 4.269524 4.197077 3.501068 2.586342 3.417705 13 C 3.462524 3.082221 2.098554 1.344841 2.606625 14 C 3.793792 2.772192 1.619584 2.121268 3.587113 15 C 4.650324 3.579352 2.911642 3.482931 4.907049 16 C 4.939914 4.273822 3.865440 3.963964 5.205141 17 H 5.832410 5.669108 5.203475 4.639882 5.517965 18 H 5.011616 5.059855 4.214639 3.055381 3.616472 19 H 5.670936 4.530988 3.650123 4.202952 5.659722 20 H 4.373202 3.892599 3.888384 4.004341 5.084075 21 H 2.171288 1.106558 2.169820 3.104953 3.947131 22 H 1.106167 2.173603 3.494316 3.714743 3.507364 23 H 2.175210 2.936339 3.270389 3.013518 2.174972 24 H 3.155641 3.922534 3.555686 2.125884 1.108750 25 H 3.835477 4.115096 3.805766 2.828950 3.315712 26 H 6.087430 5.592710 4.699226 4.261075 5.379281 27 H 5.959544 5.227848 4.856046 5.051191 6.309567 28 H 4.644366 3.410600 3.115692 4.039500 5.412559 29 H 4.662746 3.577782 2.181572 2.662337 4.066470 30 H 3.308541 2.188350 1.097709 2.259416 3.199681 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 3.108659 3.033607 0.000000 9 H 2.193325 3.895238 4.340851 0.000000 10 H 1.105418 2.456189 4.037036 2.762703 0.000000 11 C 5.708682 4.641384 5.927409 5.614905 6.228846 12 C 4.414408 3.728234 5.260676 4.182841 4.886247 13 C 3.593349 3.288897 4.054650 3.293103 4.341324 14 C 4.266688 3.843440 3.531270 4.144729 5.201872 15 C 5.441325 4.460344 4.320756 5.589602 6.289805 16 C 5.755664 4.401546 5.199887 6.043006 6.396045 17 H 6.307848 5.054260 6.730916 6.343964 6.673670 18 H 4.847270 4.523524 6.090337 4.179500 5.225071 19 H 6.346795 5.532563 5.173081 6.209142 7.231225 20 H 5.369327 3.702900 4.840871 6.044309 5.910249 21 H 3.516419 2.330507 1.770334 4.789267 4.309275 22 H 2.166098 1.771776 2.347400 4.275168 2.487085 23 H 1.105673 3.075737 3.029322 2.332910 1.770460 24 H 2.197041 3.075929 4.738168 1.769219 2.345751 25 H 4.044167 3.082847 5.214838 4.246453 4.312503 26 H 6.414873 5.584819 6.561073 5.986926 7.000699 27 H 6.844740 5.395390 6.083543 7.132095 7.473369 28 H 5.667182 4.532103 3.970611 6.127944 6.535691 29 H 4.918445 4.843648 4.140512 4.358254 5.903587 30 H 3.476444 3.987642 2.299877 3.375944 4.579513 11 12 13 14 15 11 C 0.000000 12 C 1.534963 0.000000 13 C 2.481913 1.469635 0.000000 14 C 2.990581 2.695688 1.520868 0.000000 15 C 2.589512 3.086034 2.557995 1.529067 0.000000 16 C 1.537000 2.545006 2.804477 2.593022 1.545651 17 H 1.106112 2.171719 3.407976 4.047093 3.533139 18 H 2.187384 1.107667 2.141646 3.461124 3.989192 19 H 2.961794 3.672929 3.218468 2.138210 1.111252 20 H 2.167963 2.801483 3.066612 3.009738 2.173275 21 H 4.576284 4.192347 3.304200 2.816005 3.119682 22 H 6.233268 5.320225 4.552655 4.758044 5.500340 23 H 6.587842 5.315543 4.308172 4.749368 6.019559 24 H 4.653426 3.134679 2.821581 4.119176 5.285191 25 H 2.177275 1.114775 2.098577 3.357726 3.702227 26 H 1.106602 2.171205 2.924817 3.255631 2.859734 27 H 2.168602 3.494234 3.866636 3.507368 2.172296 28 H 3.517686 3.998436 3.370236 2.186027 1.103659 29 H 3.580651 3.344073 2.191890 1.115965 2.125933 30 H 5.144564 4.416945 2.954430 2.268010 3.568825 16 17 18 19 20 16 C 0.000000 17 H 2.175428 0.000000 18 H 3.492015 2.616519 0.000000 19 H 2.158679 3.907771 4.385260 0.000000 20 H 1.107153 2.496081 3.857381 3.052848 0.000000 21 H 3.679225 5.266375 5.194918 4.144622 3.156694 22 H 5.790612 6.747452 6.080837 6.539495 5.107740 23 H 6.549644 7.271862 5.713804 6.860722 6.218720 24 H 5.277469 5.146634 3.126916 6.034380 5.134138 25 H 2.960990 2.396922 1.770798 4.476847 2.792224 26 H 2.176245 1.770661 2.413662 2.810942 3.085154 27 H 1.106724 2.477360 4.325052 2.376159 1.771608 28 H 2.178549 4.335588 4.979031 1.768696 2.410397 29 H 3.345928 4.685169 3.853805 2.169131 3.973645 30 H 4.746867 6.153938 5.003495 4.084363 4.876952 21 22 23 24 25 21 H 0.000000 22 H 2.626757 0.000000 23 H 3.962936 2.470657 0.000000 24 H 4.583192 4.072512 3.017308 0.000000 25 H 4.071242 4.801424 5.067013 2.854653 0.000000 26 H 5.343350 7.106606 7.215023 5.218202 3.067171 27 H 4.518965 6.747521 7.628825 6.359445 3.907915 28 H 2.731539 5.321531 6.162830 5.902282 4.426730 29 H 3.760202 5.618909 5.241962 4.652258 4.188652 30 H 2.931059 4.049964 3.410144 4.192860 4.822344 26 27 28 29 30 26 H 0.000000 27 H 2.502368 0.000000 28 H 3.891906 2.569511 0.000000 29 H 3.505985 4.098320 2.794384 0.000000 30 H 5.435276 5.665332 3.688280 2.325589 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7050602 0.7038283 0.6142265 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0354920265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000109 -0.000381 -0.000064 Rot= 1.000000 0.000073 -0.000022 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310094361018E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.14D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.89D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.47D-04 Max=2.54D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.39D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.54D-06 Max=9.43D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.09D-07 Max=1.85D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=3.03D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.38D-09 Max=3.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002609366 -0.001725467 -0.000569016 2 6 -0.002676468 -0.001375375 -0.000664044 3 6 -0.004062248 0.001661006 0.001404981 4 6 -0.000669325 0.002143323 0.001949709 5 6 0.002005258 -0.001412425 0.000533301 6 6 0.000896613 -0.004197691 -0.000666785 7 1 -0.000254624 0.000043810 -0.000233009 8 1 -0.000103047 0.000079509 -0.000411061 9 1 0.000106370 -0.000238683 -0.000013811 10 1 0.000282241 -0.000497137 -0.000063184 11 6 -0.001141255 -0.002429530 -0.002437608 12 6 -0.003734437 0.004859719 -0.002915331 13 6 -0.000504753 0.005513369 -0.000121079 14 6 0.000107163 0.004278670 0.000152757 15 6 0.007134876 -0.003255294 0.003513958 16 6 0.004591566 -0.001846183 0.000182962 17 1 -0.000363650 -0.000321123 -0.000279791 18 1 -0.000714629 0.000260421 -0.000427767 19 1 0.000556102 -0.001184375 0.000593240 20 1 0.000425291 0.000215894 0.000030330 21 1 0.000004142 -0.000432756 -0.000011065 22 1 -0.000405295 -0.000176490 0.000133262 23 1 -0.000080079 -0.000540272 -0.000094090 24 1 0.000456010 -0.000055843 0.000081821 25 1 -0.000432959 0.000804528 -0.000299319 26 1 -0.000116076 -0.000566235 -0.000233742 27 1 0.000479358 -0.000388803 0.000097242 28 1 0.001403106 0.000081368 0.000667283 29 1 -0.000202808 0.000563962 0.000027555 30 1 -0.000377079 0.000138105 0.000072302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134876 RMS 0.001798445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 27 Maximum DWI gradient std dev = 0.002235294 at pt 17 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 4.90926 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220486 -0.494241 1.259764 2 6 0 1.399069 -1.563040 0.486915 3 6 0 0.743553 -1.049216 -0.802335 4 6 0 0.832490 0.479815 -0.752975 5 6 0 2.027044 1.308613 -0.553879 6 6 0 2.966476 0.549308 0.405017 7 1 0 1.533315 0.042734 1.943596 8 1 0 2.059741 -2.414205 0.240878 9 1 0 2.536871 1.520232 -1.514363 10 1 0 3.477456 1.267952 1.071636 11 6 0 -2.720294 1.082198 0.414650 12 6 0 -1.314553 1.628405 0.126954 13 6 0 -0.491551 0.633510 -0.574997 14 6 0 -0.845884 -0.799336 -0.946410 15 6 0 -2.084768 -1.343347 -0.238183 16 6 0 -2.689595 -0.399058 0.824710 17 1 0 -3.192742 1.680218 1.216324 18 1 0 -1.372067 2.581787 -0.433837 19 1 0 -2.859508 -1.515846 -1.015791 20 1 0 -2.113098 -0.501668 1.764425 21 1 0 0.620058 -1.959313 1.165269 22 1 0 2.954015 -1.015317 1.903172 23 1 0 3.759507 0.047472 -0.179486 24 1 0 1.747716 2.295986 -0.133890 25 1 0 -0.806808 1.874998 1.088115 26 1 0 -3.355613 1.208218 -0.482593 27 1 0 -3.719644 -0.732744 1.054020 28 1 0 -1.885129 -2.329770 0.215256 29 1 0 -1.046746 -0.898566 -2.039772 30 1 0 1.156957 -1.552364 -1.686427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553818 0.000000 3 C 2.596456 1.534888 0.000000 4 C 2.631812 2.455930 1.532410 0.000000 5 C 2.564568 3.118332 2.696005 1.467483 0.000000 6 C 1.541456 2.631631 2.992385 2.428923 1.542258 7 H 1.108229 2.172200 3.058794 2.820229 2.843168 8 H 2.179502 1.105217 2.164218 3.296853 3.806847 9 H 3.442961 3.847892 3.213259 2.137076 1.107806 10 H 2.172715 3.560352 4.044164 3.308505 2.178910 11 C 5.254587 4.896086 4.245258 3.787940 4.850416 12 C 4.276141 4.204596 3.502718 2.589078 3.425211 13 C 3.463137 3.086573 2.099698 1.344762 2.607591 14 C 3.789843 2.770826 1.615397 2.119100 3.584864 15 C 4.636814 3.565271 2.898997 3.478409 4.903015 16 C 4.930236 4.264520 3.854412 3.958105 5.202244 17 H 5.833797 5.668816 5.198001 4.639138 5.524299 18 H 5.023612 5.070164 4.218510 3.062713 3.631713 19 H 5.659343 4.516174 3.639416 4.205067 5.662979 20 H 4.362876 3.885082 3.879243 3.997137 5.078625 21 H 2.171804 1.106370 2.171404 3.110327 3.951509 22 H 1.106146 2.173394 3.493860 3.713677 3.506712 23 H 2.175656 2.934196 3.269044 3.013841 2.175333 24 H 3.154544 3.924160 3.556057 2.125884 1.108747 25 H 3.848021 4.128854 3.811620 2.832569 3.323801 26 H 6.084986 5.588096 4.690565 4.259564 5.384065 27 H 5.948476 5.216534 4.844207 5.045539 6.306894 28 H 4.616951 3.383434 3.096010 4.026995 5.397638 29 H 4.661033 3.578783 2.181540 2.662201 4.065429 30 H 3.306170 2.186812 1.098034 2.259726 3.197640 6 7 8 9 10 6 C 0.000000 7 H 2.162820 0.000000 8 H 3.103469 3.035280 0.000000 9 H 2.193462 3.891992 4.334549 0.000000 10 H 1.105410 2.457876 4.032165 2.763284 0.000000 11 C 5.711691 4.638033 5.924844 5.617005 6.235242 12 C 4.423683 3.731608 5.267023 4.187969 4.897520 13 C 3.595201 3.285181 4.057501 3.292419 4.343608 14 C 4.263717 3.836901 3.529888 4.140772 5.199756 15 C 5.432395 4.446562 4.307342 5.584646 6.282742 16 C 5.750364 4.390907 5.192097 6.039113 6.393154 17 H 6.314518 5.054294 6.730852 6.349071 6.684492 18 H 4.863908 4.532133 6.098564 4.192163 5.245044 19 H 6.342369 5.521235 5.156091 6.211863 7.229384 20 H 5.362333 3.691180 4.836485 6.038273 5.904728 21 H 3.518073 2.334100 1.770343 4.791851 4.311465 22 H 2.166258 1.771861 2.349433 4.275811 2.485711 23 H 1.105614 3.076269 3.020888 2.333614 1.770432 24 H 2.196970 3.072305 4.735368 1.769256 2.345665 25 H 4.057308 3.092769 5.228019 4.251933 4.327088 26 H 6.418007 5.580893 6.555259 5.990264 7.007854 27 H 6.838791 5.383892 6.073698 7.128568 7.470030 28 H 5.644747 4.505740 3.945857 6.112951 6.514162 29 H 4.917244 4.838387 4.141110 4.355336 5.902802 30 H 3.473546 3.982844 2.296147 3.372627 4.576659 11 12 13 14 15 11 C 0.000000 12 C 1.535324 0.000000 13 C 2.479520 1.469654 0.000000 14 C 2.984304 2.695494 1.522021 0.000000 15 C 2.591014 3.091579 2.561200 1.527209 0.000000 16 C 1.537275 2.547197 2.802994 2.587733 1.545068 17 H 1.106126 2.171867 3.406003 4.041454 3.533431 18 H 2.187787 1.107579 2.142666 3.459999 3.994108 19 H 2.969070 3.684978 3.228196 2.138430 1.111148 20 H 2.167766 2.802891 3.064464 3.007169 2.172479 21 H 4.579538 4.206250 3.314654 2.820234 3.108887 22 H 6.230012 5.325869 4.553227 4.754576 5.484737 23 H 6.588739 5.323470 4.309451 4.744985 6.007777 24 H 4.662327 3.145027 2.823600 4.119219 5.286166 25 H 2.177961 1.114650 2.099195 3.360488 3.708098 26 H 1.106597 2.171182 2.922615 3.247174 2.860990 27 H 2.168297 3.495560 3.865350 3.502093 2.171507 28 H 3.518350 4.000062 3.368618 2.184428 1.103854 29 H 3.570488 3.339462 2.191134 1.116080 2.126275 30 H 5.136975 4.417465 2.954809 2.264077 3.556667 16 17 18 19 20 16 C 0.000000 17 H 2.174835 0.000000 18 H 3.493603 2.617387 0.000000 19 H 2.159520 3.912570 4.397925 0.000000 20 H 1.107223 2.495329 3.858650 3.052095 0.000000 21 H 3.674804 5.271265 5.210307 4.130504 3.154974 22 H 5.778684 6.746872 6.092270 6.524409 5.094970 23 H 6.542073 7.276531 5.728918 6.852352 6.210301 24 H 5.279385 5.158524 3.147173 6.044363 5.131896 25 H 2.964052 2.397302 1.770708 4.487518 2.795055 26 H 2.176226 1.770771 2.413197 2.819743 3.084906 27 H 1.106766 2.475147 4.325616 2.374279 1.771740 28 H 2.178588 4.334973 4.980757 1.768434 2.407042 29 H 3.339719 4.675210 3.846781 2.171561 3.970712 30 H 4.736231 6.147798 5.005611 4.072232 4.868840 21 22 23 24 25 21 H 0.000000 22 H 2.623544 0.000000 23 H 3.961274 2.473015 0.000000 24 H 4.589880 4.070565 3.017481 0.000000 25 H 4.091924 4.812694 5.079163 2.862886 0.000000 26 H 5.343656 7.102632 7.215548 5.229608 3.067267 27 H 4.511082 6.733397 7.620235 6.362104 3.909744 28 H 2.704760 5.290951 6.137509 5.892120 4.427723 29 H 3.765065 5.618410 5.239821 4.652588 4.187351 30 H 2.930194 4.050069 3.406408 4.191558 4.827138 26 27 28 29 30 26 H 0.000000 27 H 2.502206 0.000000 28 H 3.894442 2.572832 0.000000 29 H 3.492021 4.091874 2.799354 0.000000 30 H 5.425248 5.653589 3.670837 2.325643 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7046021 0.7049866 0.6146569 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1153767175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000098 -0.000381 -0.000061 Rot= 1.000000 0.000089 -0.000022 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300322609893E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.13D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.88D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.46D-04 Max=2.52D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.36D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.53D-06 Max=9.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.02D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-09 Max=3.02D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002483783 -0.001747418 -0.000346679 2 6 -0.002483592 -0.001235640 -0.000752435 3 6 -0.003020837 0.001927658 0.000849059 4 6 -0.000601558 0.002199147 0.001895178 5 6 0.001979960 -0.001288457 0.000563065 6 6 0.000793327 -0.004204489 -0.000592154 7 1 -0.000247459 0.000032379 -0.000212900 8 1 -0.000132583 0.000034565 -0.000335275 9 1 0.000111623 -0.000235826 -0.000008819 10 1 0.000284764 -0.000499060 -0.000067930 11 6 -0.001198362 -0.002360830 -0.002380600 12 6 -0.003671718 0.004417243 -0.002954558 13 6 -0.000484461 0.004945009 -0.000003168 14 6 -0.000086931 0.004047940 -0.000052138 15 6 0.006501595 -0.002997491 0.003566770 16 6 0.004195432 -0.001637444 0.000538959 17 1 -0.000358661 -0.000284705 -0.000295105 18 1 -0.000690209 0.000204919 -0.000457437 19 1 0.000513048 -0.001137768 0.000614513 20 1 0.000413643 0.000229530 0.000042681 21 1 -0.000062313 -0.000341976 -0.000059650 22 1 -0.000391338 -0.000170811 0.000149602 23 1 -0.000101234 -0.000548806 -0.000096028 24 1 0.000459192 -0.000046004 0.000079044 25 1 -0.000431964 0.000784651 -0.000311386 26 1 -0.000108807 -0.000569400 -0.000235244 27 1 0.000450287 -0.000352640 0.000158266 28 1 0.001332501 0.000116327 0.000658390 29 1 -0.000212452 0.000519699 0.000022574 30 1 -0.000267111 0.000199696 0.000023407 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501595 RMS 0.001678408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 26 Maximum DWI gradient std dev = 0.002584235 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 5.08456 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216926 -0.496814 1.259375 2 6 0 1.395529 -1.564733 0.485734 3 6 0 0.739683 -1.046245 -0.801435 4 6 0 0.831651 0.483075 -0.750245 5 6 0 2.029932 1.306811 -0.553016 6 6 0 2.967580 0.543155 0.404204 7 1 0 1.529035 0.043233 1.940090 8 1 0 2.057266 -2.413949 0.235492 9 1 0 2.538882 1.516177 -1.514476 10 1 0 3.482491 1.259286 1.070473 11 6 0 -2.722098 1.078788 0.411201 12 6 0 -1.319894 1.634564 0.122594 13 6 0 -0.492247 0.640381 -0.574938 14 6 0 -0.846035 -0.793592 -0.946580 15 6 0 -2.075576 -1.347493 -0.232902 16 6 0 -2.683691 -0.401307 0.825720 17 1 0 -3.199008 1.675605 1.211134 18 1 0 -1.383925 2.585122 -0.442137 19 1 0 -2.851482 -1.535315 -1.005560 20 1 0 -2.105925 -0.497568 1.765408 21 1 0 0.618457 -1.964644 1.163928 22 1 0 2.947342 -1.018332 1.905890 23 1 0 3.757644 0.037820 -0.181211 24 1 0 1.755717 2.295342 -0.132458 25 1 0 -0.814229 1.888545 1.082762 26 1 0 -3.357585 1.198294 -0.486818 27 1 0 -3.712078 -0.738678 1.057188 28 1 0 -1.862343 -2.328267 0.227006 29 1 0 -1.050489 -0.889887 -2.039521 30 1 0 1.153021 -1.548459 -1.686383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553597 0.000000 3 C 2.594429 1.534851 0.000000 4 C 2.630159 2.457462 1.532939 0.000000 5 C 2.563745 3.118851 2.695057 1.467418 0.000000 6 C 1.541536 2.630814 2.990533 2.428693 1.542279 7 H 1.108251 2.172218 3.053851 2.813842 2.839561 8 H 2.179274 1.105299 2.163760 3.296447 3.803492 9 H 3.442388 3.847090 3.211161 2.136817 1.107822 10 H 2.172838 3.559833 4.042588 3.308242 2.178968 11 C 5.253178 4.893732 4.239125 3.785891 4.854225 12 C 4.283006 4.211994 3.504629 2.591703 3.432959 13 C 3.463746 3.090510 2.100872 1.344688 2.608831 14 C 3.786297 2.769619 1.612266 2.117324 3.582984 15 C 4.623432 3.551366 2.887848 3.474277 4.899286 16 C 4.920693 4.255488 3.844875 3.952648 5.199694 17 H 5.835587 5.668842 5.193476 4.638465 5.530827 18 H 5.035831 5.080118 4.222042 3.069578 3.647025 19 H 5.647758 4.501324 3.630057 4.207678 5.666628 20 H 4.352368 3.877703 3.871332 3.989928 5.073084 21 H 2.172266 1.106218 2.172741 3.114617 3.955070 22 H 1.106106 2.173366 3.493444 3.712873 3.506302 23 H 2.175990 2.931310 3.266185 3.013882 2.175676 24 H 3.153735 3.925821 3.556130 2.125998 1.108718 25 H 3.861221 4.143018 3.818093 2.836226 3.332181 26 H 6.082577 5.583212 4.682365 4.258008 5.389016 27 H 5.937379 5.205437 4.833968 5.040334 6.304558 28 H 4.589165 3.356137 3.077630 4.014507 5.382567 29 H 4.659745 3.579851 2.182205 2.662651 4.064994 30 H 3.303837 2.185674 1.098271 2.259815 3.194693 6 7 8 9 10 6 C 0.000000 7 H 2.162933 0.000000 8 H 3.098645 3.036845 0.000000 9 H 2.193601 3.888879 4.328999 0.000000 10 H 1.105392 2.459881 4.027545 2.763756 0.000000 11 C 5.714839 4.634869 5.922197 5.619382 6.242127 12 C 4.433160 3.735241 5.273369 4.193348 4.909401 13 C 3.597023 3.281392 4.060265 3.292036 4.346144 14 C 4.260888 3.830679 3.528740 4.137053 5.197976 15 C 5.423456 4.432746 4.293846 5.579988 6.275843 16 C 5.745132 4.380239 5.184185 6.035606 6.390562 17 H 6.321423 5.054741 6.730881 6.354349 6.695935 18 H 4.880729 4.541095 6.106693 4.204875 5.265723 19 H 6.337898 5.509773 5.138873 6.215032 7.227650 20 H 5.355038 3.679118 4.831699 6.032167 5.899141 21 H 3.519178 2.337338 1.770323 4.793537 4.313369 22 H 2.166498 1.771916 2.351640 4.276620 2.484321 23 H 1.105566 3.076792 3.012656 2.334206 1.770424 24 H 2.196992 3.069012 4.733259 1.769298 2.345678 25 H 4.070945 3.103397 5.241641 4.257659 4.342571 26 H 6.421124 5.577015 6.549095 5.993785 7.015377 27 H 6.832811 5.372166 6.063584 7.125470 7.466851 28 H 5.621798 4.478852 3.920555 6.097811 6.492243 29 H 4.916328 4.833422 4.142052 4.352977 5.902450 30 H 3.469586 3.978213 2.293543 3.367813 4.572759 11 12 13 14 15 11 C 0.000000 12 C 1.535694 0.000000 13 C 2.477278 1.469677 0.000000 14 C 2.978086 2.695110 1.523011 0.000000 15 C 2.592239 3.096788 2.564286 1.525751 0.000000 16 C 1.537526 2.549333 2.801675 2.583005 1.544588 17 H 1.106131 2.172021 3.404159 4.035982 3.533619 18 H 2.188135 1.107512 2.143535 3.458251 3.998453 19 H 2.976154 3.696840 3.238067 2.139030 1.110993 20 H 2.167589 2.804045 3.062042 3.004968 2.171759 21 H 4.581308 4.218516 3.323173 2.823180 3.096744 22 H 6.226922 5.331726 4.553747 4.751505 5.469231 23 H 6.589509 5.331349 4.310415 4.740348 5.995684 24 H 4.671873 3.156115 2.826310 4.119881 5.287641 25 H 2.178684 1.114507 2.099894 3.363495 3.714015 26 H 1.106600 2.171151 2.920478 3.238344 2.861652 27 H 2.168073 3.496896 3.864317 3.497471 2.170974 28 H 3.518683 4.001147 3.366474 2.182982 1.104038 29 H 3.560338 3.334693 2.190516 1.116062 2.126989 30 H 5.130189 4.418070 2.955206 2.261273 3.546383 16 17 18 19 20 16 C 0.000000 17 H 2.174319 0.000000 18 H 3.495084 2.618216 0.000000 19 H 2.160489 3.917208 4.410122 0.000000 20 H 1.107291 2.494942 3.859730 3.051399 0.000000 21 H 3.669139 5.275100 5.223921 4.114787 3.152197 22 H 5.766803 6.746674 6.103932 6.509237 5.081972 23 H 6.534335 7.281207 5.743915 6.843599 6.201403 24 H 5.281890 5.170939 3.168158 6.054958 5.129768 25 H 2.967218 2.397706 1.770619 4.498256 2.797859 26 H 2.176147 1.770879 2.412596 2.828048 3.084659 27 H 1.106786 2.472995 4.326190 2.372801 1.771846 28 H 2.178587 4.334302 4.981769 1.768159 2.403636 29 H 3.334017 4.665260 3.839076 2.174679 3.968040 30 H 4.727259 6.142504 5.007069 4.061986 4.862094 21 22 23 24 25 21 H 0.000000 22 H 2.621015 0.000000 23 H 3.959010 2.475487 0.000000 24 H 4.595809 4.068817 3.017697 0.000000 25 H 4.111720 4.824613 5.091643 2.871736 0.000000 26 H 5.342101 7.098632 7.215717 5.241654 3.067358 27 H 4.501990 6.719105 7.611395 6.365321 3.911583 28 H 2.676642 5.260005 6.111404 5.881949 4.428584 29 H 3.768630 5.618311 5.237566 4.653747 4.186186 30 H 2.929717 4.050315 3.400866 4.189598 4.832311 26 27 28 29 30 26 H 0.000000 27 H 2.502295 0.000000 28 H 3.896399 2.576337 0.000000 29 H 3.477654 4.086139 2.804495 0.000000 30 H 5.415641 5.643768 3.655349 2.326774 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042006 0.7060470 0.6150555 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1882863994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000086 -0.000378 -0.000061 Rot= 1.000000 0.000100 -0.000021 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291080350797E-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=8.13D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.87D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.49D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.34D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.52D-06 Max=9.22D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.08D-07 Max=1.79D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 32 RMS=3.00D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.29D-09 Max=2.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002368529 -0.001754834 -0.000192500 2 6 -0.002352308 -0.001080001 -0.000857539 3 6 -0.002289480 0.002104623 0.000402228 4 6 -0.000539719 0.002249897 0.001825870 5 6 0.001953025 -0.001167873 0.000619518 6 6 0.000718661 -0.004176394 -0.000515110 7 1 -0.000236758 0.000021674 -0.000193340 8 1 -0.000155761 0.000004904 -0.000282930 9 1 0.000116078 -0.000227804 -0.000000752 10 1 0.000287048 -0.000499081 -0.000069592 11 6 -0.001257422 -0.002283236 -0.002322237 12 6 -0.003614106 0.003998730 -0.002981700 13 6 -0.000465315 0.004447409 0.000082372 14 6 -0.000150504 0.003755321 -0.000165656 15 6 0.006027293 -0.002724444 0.003598765 16 6 0.003868632 -0.001438578 0.000824430 17 1 -0.000353391 -0.000252477 -0.000306116 18 1 -0.000664993 0.000155579 -0.000478808 19 1 0.000484612 -0.001073366 0.000621491 20 1 0.000398111 0.000242150 0.000054725 21 1 -0.000112018 -0.000269085 -0.000096930 22 1 -0.000377907 -0.000170678 0.000155383 23 1 -0.000117619 -0.000550760 -0.000097160 24 1 0.000458623 -0.000038417 0.000081744 25 1 -0.000430863 0.000758986 -0.000320528 26 1 -0.000104058 -0.000568084 -0.000234046 27 1 0.000425802 -0.000323233 0.000200777 28 1 0.001257365 0.000142339 0.000641520 29 1 -0.000216317 0.000472849 0.000021923 30 1 -0.000188182 0.000243886 -0.000015802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006027293 RMS 0.001583015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 17 Maximum DWI gradient std dev = 0.002866235 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 5.25988 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213355 -0.499521 1.259158 2 6 0 1.391979 -1.566277 0.484331 3 6 0 0.736574 -1.042907 -0.801100 4 6 0 0.830859 0.486568 -0.747493 5 6 0 2.032919 1.305099 -0.552008 6 6 0 2.968641 0.536756 0.403466 7 1 0 1.524753 0.043569 1.936754 8 1 0 2.054275 -2.414096 0.230641 9 1 0 2.541067 1.512109 -1.514428 10 1 0 3.487819 1.250208 1.069253 11 6 0 -2.724082 1.075329 0.407668 12 6 0 -1.325421 1.640415 0.117980 13 6 0 -0.492948 0.646885 -0.574770 14 6 0 -0.846233 -0.788023 -0.946883 15 6 0 -2.066561 -1.351427 -0.227318 16 6 0 -2.677943 -0.403374 0.827172 17 1 0 -3.205493 1.671313 1.205520 18 1 0 -1.395924 2.587804 -0.451191 19 1 0 -2.843503 -1.554518 -0.994792 20 1 0 -2.098682 -0.493044 1.766664 21 1 0 0.616015 -1.969047 1.161903 22 1 0 2.940578 -1.021533 1.908779 23 1 0 3.755439 0.027692 -0.183044 24 1 0 1.764070 2.294793 -0.130858 25 1 0 -0.821987 1.902277 1.077025 26 1 0 -3.359601 1.187927 -0.491231 27 1 0 -3.704548 -0.744426 1.061164 28 1 0 -1.839772 -2.326302 0.239013 29 1 0 -1.054449 -0.881628 -2.039238 30 1 0 1.150119 -1.543685 -1.686980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553378 0.000000 3 C 2.592453 1.534863 0.000000 4 C 2.628748 2.458947 1.533316 0.000000 5 C 2.563109 3.119230 2.693638 1.467363 0.000000 6 C 1.541601 2.629667 2.988049 2.428444 1.542354 7 H 1.108268 2.172272 3.049181 2.807654 2.836129 8 H 2.179163 1.105347 2.163558 3.296566 3.800711 9 H 3.441922 3.846024 3.208292 2.136525 1.107845 10 H 2.172987 3.559110 4.040538 3.308043 2.179045 11 C 5.251997 4.891413 4.233697 3.783998 4.858274 12 C 4.290052 4.219164 3.506672 2.594214 3.440896 13 C 3.464335 3.093983 2.101987 1.344618 2.610319 14 C 3.782979 2.768329 1.609813 2.115886 3.581424 15 C 4.610102 3.537528 2.877843 3.470425 4.895742 16 C 4.911279 4.246664 3.836561 3.947564 5.197426 17 H 5.837749 5.669113 5.189740 4.637888 5.537506 18 H 5.048145 5.089596 4.225169 3.075963 3.662303 19 H 5.636056 4.486341 3.621632 4.210478 5.670357 20 H 4.341805 3.870520 3.864511 3.982817 5.067512 21 H 2.172663 1.106096 2.173856 3.118011 3.957921 22 H 1.106055 2.173466 3.493070 3.712286 3.506071 23 H 2.176218 2.927810 3.262165 3.013693 2.176001 24 H 3.153124 3.927438 3.556011 2.126217 1.108667 25 H 3.874934 4.157379 3.824994 2.839894 3.340787 26 H 6.080229 5.578071 4.674536 4.256468 5.394135 27 H 5.926278 5.194494 4.825006 5.035524 6.302492 28 H 4.561323 3.328969 3.060473 4.002211 5.367542 29 H 4.658751 3.580803 2.183291 2.663635 4.065152 30 H 3.301587 2.184857 1.098444 2.259754 3.191091 6 7 8 9 10 6 C 0.000000 7 H 2.163104 0.000000 8 H 3.094101 3.038311 0.000000 9 H 2.193730 3.885893 4.324039 0.000000 10 H 1.105365 2.462146 4.023114 2.764116 0.000000 11 C 5.718144 4.631979 5.919470 5.622013 6.249480 12 C 4.442806 3.739163 5.279592 4.198922 4.921835 13 C 3.598843 3.277630 4.062836 3.291932 4.348944 14 C 4.258138 3.824720 3.527552 4.133584 5.196460 15 C 5.414461 4.418910 4.280220 5.575548 6.269031 16 C 5.739973 4.369621 5.176171 6.032432 6.388237 17 H 6.328541 5.055638 6.730982 6.359749 6.707930 18 H 4.897618 4.550359 6.114554 4.217522 5.286952 19 H 6.333212 5.498136 5.121405 6.218345 7.225816 20 H 5.347575 3.666901 4.826683 6.026067 5.893582 21 H 3.519819 2.340261 1.770285 4.794478 4.315026 22 H 2.166800 1.771944 2.353915 4.277534 2.482959 23 H 1.105529 3.077298 3.004567 2.334690 1.770428 24 H 2.197086 3.065991 4.731652 1.769346 2.345791 25 H 4.084995 3.114662 5.255504 4.263566 4.358863 26 H 6.424262 5.573291 6.542608 5.997492 7.023258 27 H 6.826818 5.360334 6.053232 7.122734 7.463831 28 H 5.598658 4.451813 3.895045 6.082738 6.470235 29 H 4.915675 4.828745 4.143063 4.351223 5.902511 30 H 3.464855 3.973811 2.291808 3.361902 4.568096 11 12 13 14 15 11 C 0.000000 12 C 1.536065 0.000000 13 C 2.475219 1.469699 0.000000 14 C 2.972071 2.694599 1.523889 0.000000 15 C 2.593200 3.101554 2.567145 1.524598 0.000000 16 C 1.537750 2.551342 2.800481 2.578835 1.544197 17 H 1.106128 2.172180 3.402467 4.030791 3.533716 18 H 2.188429 1.107463 2.144249 3.456020 4.002177 19 H 2.982825 3.708157 3.247723 2.139836 1.110810 20 H 2.167438 2.804949 3.059433 3.003162 2.171134 21 H 4.581849 4.229321 3.330005 2.824883 3.083440 22 H 6.224029 5.337758 4.554199 4.748607 5.453731 23 H 6.590196 5.339160 4.311107 4.735423 5.983279 24 H 4.681945 3.167820 2.829627 4.121083 5.289420 25 H 2.179415 1.114353 2.100643 3.366675 3.719794 26 H 1.106608 2.171122 2.918459 3.229398 2.861804 27 H 2.167920 3.498187 3.863470 3.493439 2.170631 28 H 3.518741 4.001755 3.363929 2.181690 1.104209 29 H 3.550310 3.329822 2.190046 1.115955 2.127941 30 H 5.124082 4.418672 2.955550 2.259245 3.537599 16 17 18 19 20 16 C 0.000000 17 H 2.173887 0.000000 18 H 3.496417 2.619004 0.000000 19 H 2.161502 3.921529 4.421517 0.000000 20 H 1.107353 2.494865 3.860618 3.050758 0.000000 21 H 3.662449 5.278072 5.235920 4.097735 3.148635 22 H 5.754978 6.746864 6.115719 6.493873 5.068889 23 H 6.526467 7.285889 5.758700 6.834352 6.192194 24 H 5.284828 5.183742 3.189676 6.065748 5.127716 25 H 2.970359 2.398115 1.770535 4.508701 2.800556 26 H 2.176025 1.770981 2.411905 2.835654 3.084424 27 H 1.106791 2.470970 4.326745 2.371624 1.771928 28 H 2.178558 4.333619 4.982150 1.767880 2.400331 29 H 3.328779 4.655421 3.830856 2.178156 3.965641 30 H 4.719675 6.137924 5.007865 4.053179 4.856564 21 22 23 24 25 21 H 0.000000 22 H 2.619008 0.000000 23 H 3.956240 2.478023 0.000000 24 H 4.601042 4.067223 3.017950 0.000000 25 H 4.130642 4.837083 5.104378 2.881100 0.000000 26 H 5.338994 7.094647 7.215603 5.254238 3.067443 27 H 4.491894 6.704695 7.602344 6.368952 3.913368 28 H 2.647686 5.228985 6.084883 5.871882 4.429337 29 H 3.770972 5.618420 5.235202 4.655707 4.185124 30 H 2.929562 4.050663 3.393927 4.187166 4.837724 26 27 28 29 30 26 H 0.000000 27 H 2.502580 0.000000 28 H 3.897812 2.579856 0.000000 29 H 3.463107 4.080973 2.809669 0.000000 30 H 5.406393 5.635504 3.641618 2.328631 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7038858 0.7070274 0.6154315 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2569398572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000075 -0.000373 -0.000062 Rot= 1.000000 0.000107 -0.000021 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282282929718E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.86D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.47D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.31D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.51D-06 Max=9.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 31 RMS=2.99D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.26D-09 Max=3.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002262151 -0.001752802 -0.000093431 2 6 -0.002258366 -0.000930067 -0.000960922 3 6 -0.001764062 0.002213234 0.000052096 4 6 -0.000483280 0.002284675 0.001744530 5 6 0.001918804 -0.001054114 0.000692046 6 6 0.000664571 -0.004120013 -0.000441406 7 1 -0.000224026 0.000011793 -0.000175186 8 1 -0.000173051 -0.000014238 -0.000246768 9 1 0.000119111 -0.000215188 0.000009337 10 1 0.000287863 -0.000497124 -0.000068731 11 6 -0.001312931 -0.002202077 -0.002263963 12 6 -0.003557857 0.003613676 -0.002997441 13 6 -0.000447158 0.004016953 0.000136932 14 6 -0.000145457 0.003448302 -0.000216419 15 6 0.005658845 -0.002453353 0.003612166 16 6 0.003600130 -0.001253036 0.001049003 17 1 -0.000347702 -0.000224818 -0.000313233 18 1 -0.000639639 0.000112887 -0.000492584 19 1 0.000464271 -0.001000841 0.000618768 20 1 0.000380925 0.000253348 0.000065534 21 1 -0.000148111 -0.000211813 -0.000125209 22 1 -0.000364626 -0.000173778 0.000153541 23 1 -0.000129525 -0.000546674 -0.000097580 24 1 0.000453669 -0.000033267 0.000088900 25 1 -0.000429203 0.000729382 -0.000326964 26 1 -0.000101166 -0.000563248 -0.000230629 27 1 0.000405193 -0.000298790 0.000229685 28 1 0.001182111 0.000160708 0.000620020 29 1 -0.000215943 0.000426240 0.000024083 30 1 -0.000131241 0.000274044 -0.000046175 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658845 RMS 0.001504361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 17 Maximum DWI gradient std dev = 0.003048190 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 5.43523 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209786 -0.502345 1.259056 2 6 0 1.388400 -1.567665 0.482707 3 6 0 0.734051 -1.039283 -0.801245 4 6 0 0.830114 0.490262 -0.744752 5 6 0 2.035980 1.303483 -0.550830 6 6 0 2.969674 0.530171 0.402808 7 1 0 1.520528 0.043737 1.933594 8 1 0 2.050852 -2.414531 0.226153 9 1 0 2.543396 1.508133 -1.514174 10 1 0 3.493397 1.240778 1.068021 11 6 0 -2.726241 1.071841 0.404065 12 6 0 -1.331112 1.645944 0.113136 13 6 0 -0.493650 0.653044 -0.574529 14 6 0 -0.846403 -0.782683 -0.947247 15 6 0 -2.057666 -1.355116 -0.221470 16 6 0 -2.672325 -0.405250 0.829011 17 1 0 -3.212162 1.667317 1.199545 18 1 0 -1.407999 2.589871 -0.460875 19 1 0 -2.835494 -1.573203 -0.983632 20 1 0 -2.091429 -0.488112 1.768183 21 1 0 0.612887 -1.972677 1.159302 22 1 0 2.933758 -1.024956 1.911717 23 1 0 3.752953 0.017217 -0.184973 24 1 0 1.772669 2.294305 -0.129009 25 1 0 -0.830051 1.916061 1.070947 26 1 0 -3.361678 1.177202 -0.495782 27 1 0 -3.697044 -0.750011 1.065784 28 1 0 -1.817570 -2.323940 0.251138 29 1 0 -1.058555 -0.873862 -2.038879 30 1 0 1.148019 -1.538224 -1.688119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553158 0.000000 3 C 2.590548 1.534891 0.000000 4 C 2.627548 2.460366 1.533600 0.000000 5 C 2.562598 3.119463 2.691892 1.467327 0.000000 6 C 1.541648 2.628256 2.985120 2.428210 1.542473 7 H 1.108280 2.172361 3.044803 2.801712 2.832845 8 H 2.179130 1.105371 2.163520 3.297072 3.798362 9 H 3.441528 3.844747 3.204890 2.136213 1.107873 10 H 2.173160 3.558224 4.038170 3.307944 2.179145 11 C 5.251041 4.889115 4.228858 3.782284 4.862533 12 C 4.297235 4.226062 3.508765 2.596626 3.448976 13 C 3.464899 3.097000 2.103003 1.344553 2.612022 14 C 3.779769 2.766823 1.607792 2.114735 3.580135 15 C 4.596774 3.523693 2.868724 3.466774 4.892297 16 C 4.901977 4.237997 3.829246 3.942810 5.195369 17 H 5.840248 5.669580 5.186660 4.637428 5.544293 18 H 5.060468 5.098558 4.227882 3.081898 3.677482 19 H 5.624166 4.471181 3.613861 4.213269 5.673968 20 H 4.331266 3.863559 3.858638 3.975860 5.061930 21 H 2.172997 1.106000 2.174776 3.120686 3.960174 22 H 1.105995 2.173646 3.492719 3.711878 3.505963 23 H 2.176356 2.923826 3.257261 3.013322 2.176311 24 H 3.152625 3.928953 3.555761 2.126527 1.108599 25 H 3.889046 4.171798 3.832177 2.843556 3.349559 26 H 6.077956 5.572699 4.667024 4.254996 5.399416 27 H 5.915178 5.183654 4.817061 5.031051 6.300622 28 H 4.533620 3.302093 3.044442 3.990208 5.352682 29 H 4.657945 3.581528 2.184614 2.665084 4.065867 30 H 3.299429 2.184292 1.098570 2.259593 3.187036 6 7 8 9 10 6 C 0.000000 7 H 2.163319 0.000000 8 H 3.089776 3.039685 0.000000 9 H 2.193841 3.883016 4.319563 0.000000 10 H 1.105330 2.464616 4.018825 2.764364 0.000000 11 C 5.721613 4.629417 5.916677 5.624861 6.257257 12 C 4.452597 3.743391 5.285632 4.204633 4.934759 13 C 3.600680 3.273965 4.065169 3.292075 4.352004 14 C 4.255430 3.818977 3.526172 4.130373 5.195148 15 C 5.405385 4.405062 4.266457 5.571270 6.262248 16 C 5.734877 4.359095 5.168080 6.029535 6.386130 17 H 6.335850 5.056995 6.731144 6.365223 6.720398 18 H 4.914503 4.559885 6.122067 4.230026 5.308602 19 H 6.328221 5.486314 5.103704 6.221621 7.223755 20 H 5.340029 3.654649 4.821560 6.020005 5.888086 21 H 3.520082 2.342919 1.770239 4.794828 4.316475 22 H 2.167145 1.771949 2.356177 4.278510 2.481646 23 H 1.105501 3.077783 2.996593 2.335087 1.770441 24 H 2.197229 3.063162 4.730397 1.769397 2.345997 25 H 4.099392 3.126496 5.269469 4.269590 4.375867 26 H 6.427452 5.569789 6.535842 6.001378 7.031470 27 H 6.820816 5.348475 6.042674 7.120286 7.460943 28 H 5.575542 4.424868 3.869564 6.067877 6.448324 29 H 4.915260 4.824334 4.143965 4.350088 5.902948 30 H 3.459575 3.969656 2.290733 3.355238 4.562888 11 12 13 14 15 11 C 0.000000 12 C 1.536430 0.000000 13 C 2.473358 1.469719 0.000000 14 C 2.966327 2.693990 1.524685 0.000000 15 C 2.593918 3.105834 2.569729 1.523677 0.000000 16 C 1.537948 2.553179 2.799381 2.575177 1.543878 17 H 1.106118 2.172347 3.400941 4.025919 3.533730 18 H 2.188675 1.107429 2.144819 3.453414 4.005285 19 H 2.988964 3.718733 3.256959 2.140731 1.110617 20 H 2.167316 2.805611 3.056703 3.001736 2.170611 21 H 4.581403 4.238869 3.335417 2.825450 3.069165 22 H 6.221347 5.343942 4.554584 4.745735 5.438181 23 H 6.590838 5.346899 4.311573 4.730219 5.970588 24 H 4.692417 3.180010 2.833448 4.122730 5.291341 25 H 2.180132 1.114194 2.101421 3.369955 3.725317 26 H 1.106620 2.171106 2.916596 3.220493 2.861526 27 H 2.167828 3.499396 3.862761 3.489916 2.170422 28 H 3.518580 4.001958 3.361090 2.180543 1.104366 29 H 3.540468 3.324888 2.189722 1.115787 2.129038 30 H 5.118551 4.419223 2.955810 2.257754 3.530015 16 17 18 19 20 16 C 0.000000 17 H 2.173535 0.000000 18 H 3.497581 2.619753 0.000000 19 H 2.162502 3.925444 4.431953 0.000000 20 H 1.107407 2.495048 3.861315 3.050171 0.000000 21 H 3.654934 5.280358 5.246504 4.079594 3.144518 22 H 5.743210 6.747434 6.127563 6.478264 5.055819 23 H 6.518499 7.290579 5.773222 6.824583 6.182796 24 H 5.288040 5.196798 3.211564 6.076444 5.125664 25 H 2.973381 2.398513 1.770459 4.518636 2.803080 26 H 2.175877 1.771073 2.411164 2.842463 3.084209 27 H 1.106784 2.469104 4.327265 2.370658 1.771992 28 H 2.178512 4.332954 4.981993 1.767607 2.397225 29 H 3.323949 4.645751 3.822258 2.181774 3.963502 30 H 4.713237 6.133944 5.008046 4.045480 4.852090 21 22 23 24 25 21 H 0.000000 22 H 2.617393 0.000000 23 H 3.953070 2.480587 0.000000 24 H 4.605646 4.065733 3.018241 0.000000 25 H 4.148754 4.850024 5.117310 2.890867 0.000000 26 H 5.334625 7.090704 7.215271 5.267254 3.067522 27 H 4.480978 6.690197 7.593120 6.372844 3.915050 28 H 2.618257 5.198077 6.058212 5.861955 4.429999 29 H 3.772198 5.618595 5.232743 4.658403 4.184125 30 H 2.929662 4.051065 3.385930 4.184410 4.843273 26 27 28 29 30 26 H 0.000000 27 H 2.503020 0.000000 28 H 3.898738 2.583277 0.000000 29 H 3.448534 4.076259 2.814784 0.000000 30 H 5.397460 5.628489 3.629434 2.330961 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7036728 0.7079429 0.6157909 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3231967051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000064 -0.000367 -0.000064 Rot= 1.000000 0.000112 -0.000020 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273873272446E-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=8.12D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.85D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.44D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.28D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.50D-06 Max=9.05D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.07D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.98D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=3.10D-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 -0.002161208 -0.001745176 -0.000035242 2 6 -0.002182907 -0.000798021 -0.001052316 3 6 -0.001376516 0.002270722 -0.000216774 4 6 -0.000431869 0.002299440 0.001655521 5 6 0.001874202 -0.000948032 0.000772644 6 6 0.000623454 -0.004041390 -0.000374261 7 1 -0.000210398 0.000002650 -0.000158850 8 1 -0.000185175 -0.000026648 -0.000221376 9 1 0.000120455 -0.000198794 0.000020563 10 1 0.000286622 -0.000493179 -0.000066060 11 6 -0.001360263 -0.002120809 -0.002206473 12 6 -0.003499488 0.003265769 -0.003002925 13 6 -0.000429568 0.003647119 0.000164587 14 6 -0.000108862 0.003152963 -0.000227822 15 6 0.005357598 -0.002195073 0.003608009 16 6 0.003377252 -0.001082054 0.001223263 17 1 -0.000341425 -0.000201419 -0.000317106 18 1 -0.000614570 0.000076631 -0.000499908 19 1 0.000448062 -0.000926899 0.000609901 20 1 0.000363698 0.000262929 0.000074498 21 1 -0.000173442 -0.000167387 -0.000146277 22 1 -0.000351150 -0.000178198 0.000146814 23 1 -0.000137652 -0.000537447 -0.000097500 24 1 0.000444369 -0.000030295 0.000099384 25 1 -0.000426602 0.000697506 -0.000331075 26 1 -0.000099359 -0.000555777 -0.000225546 27 1 0.000387678 -0.000277740 0.000249290 28 1 0.001109585 0.000173282 0.000596314 29 1 -0.000212753 0.000381920 0.000027771 30 1 -0.000089766 0.000293411 -0.000069047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357598 RMS 0.001437130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003150736 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 5.61059 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206230 -0.505275 1.259022 2 6 0 1.384786 -1.568911 0.480872 3 6 0 0.731986 -1.035439 -0.801790 4 6 0 0.829418 0.494124 -0.742045 5 6 0 2.039089 1.301971 -0.549463 6 6 0 2.970690 0.523449 0.402228 7 1 0 1.516398 0.043735 1.930604 8 1 0 2.047076 -2.415179 0.221906 9 1 0 2.545834 1.504343 -1.513677 10 1 0 3.499176 1.231047 1.066810 11 6 0 -2.728562 1.068339 0.400403 12 6 0 -1.336948 1.651157 0.108081 13 6 0 -0.494351 0.658892 -0.574251 14 6 0 -0.846510 -0.777589 -0.947626 15 6 0 -2.048857 -1.358547 -0.215391 16 6 0 -2.666807 -0.406933 0.831185 17 1 0 -3.218988 1.663583 1.193265 18 1 0 -1.420104 2.591376 -0.471081 19 1 0 -2.827418 -1.591244 -0.972184 20 1 0 -2.084190 -0.482794 1.769937 21 1 0 0.609213 -1.975680 1.156223 22 1 0 2.926919 -1.028618 1.914617 23 1 0 3.750235 0.006510 -0.186986 24 1 0 1.781413 2.293843 -0.126844 25 1 0 -0.838389 1.929799 1.064566 26 1 0 -3.363825 1.166186 -0.500432 27 1 0 -3.689548 -0.755445 1.070931 28 1 0 -1.795816 -2.321237 0.263296 29 1 0 -1.062757 -0.866615 -2.038420 30 1 0 1.146545 -1.532228 -1.689708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552936 0.000000 3 C 2.588709 1.534914 0.000000 4 C 2.626534 2.461721 1.533827 0.000000 5 C 2.562165 3.119562 2.689920 1.467313 0.000000 6 C 1.541677 2.626642 2.981876 2.428017 1.542625 7 H 1.108288 2.172481 3.040706 2.796041 2.829681 8 H 2.179145 1.105379 2.163585 3.297869 3.796351 9 H 3.441185 3.843326 3.201144 2.135894 1.107906 10 H 2.173354 3.557209 4.035587 3.307963 2.179271 11 C 5.250301 4.886839 4.224517 3.780758 4.866962 12 C 4.304529 4.232688 3.510863 2.598958 3.457155 13 C 3.465445 3.099604 2.103909 1.344495 2.613901 14 C 3.776595 2.765046 1.606053 2.113824 3.579076 15 C 4.583420 3.509835 2.860307 3.463268 4.888892 16 C 4.892771 4.229458 3.822751 3.938343 5.193457 17 H 5.843053 5.670208 5.184126 4.637095 5.551147 18 H 5.072751 5.107016 4.230207 3.087432 3.692523 19 H 5.612061 4.455843 3.606565 4.215943 5.677348 20 H 4.320793 3.856830 3.853576 3.969072 5.056326 21 H 2.173275 1.105926 2.175532 3.122794 3.961932 22 H 1.105932 2.173871 3.492369 3.711618 3.505934 23 H 2.176422 2.919476 3.251687 3.012811 2.176610 24 H 3.152167 3.930331 3.555414 2.126912 1.108519 25 H 3.903474 4.186190 3.839532 2.847207 3.358443 26 H 6.075769 5.567137 4.659790 4.253625 5.404842 27 H 5.904080 5.172887 4.809932 5.026864 6.298882 28 H 4.506169 3.275601 3.029434 3.978545 5.338043 29 H 4.657248 3.581971 2.186060 2.666931 4.067088 30 H 3.297358 2.183923 1.098661 2.259366 3.182684 6 7 8 9 10 6 C 0.000000 7 H 2.163567 0.000000 8 H 3.085630 3.040975 0.000000 9 H 2.193934 3.880230 4.315515 0.000000 10 H 1.105288 2.467237 4.014651 2.764501 0.000000 11 C 5.725240 4.627203 5.913838 5.627882 6.265404 12 C 4.462509 3.747930 5.291471 4.210422 4.948105 13 C 3.602549 3.270448 4.067263 3.292421 4.355307 14 C 4.252742 3.813412 3.524535 4.127424 5.193992 15 C 5.396222 4.391211 4.252572 5.567125 6.255454 16 C 5.729833 4.348681 5.159939 6.026856 6.384187 17 H 6.343324 5.058800 6.731365 6.370720 6.733261 18 H 4.931334 4.569640 6.129206 4.242324 5.330565 19 H 6.322894 5.474310 5.085806 6.224767 7.221400 20 H 5.332444 3.642428 4.816418 6.013981 5.882654 21 H 3.520046 2.345354 1.770186 4.794729 4.317751 22 H 2.167521 1.771938 2.358377 4.279523 2.480391 23 H 1.105482 3.078246 2.988733 2.335422 1.770459 24 H 2.197406 3.060443 4.729386 1.769451 2.346285 25 H 4.114073 3.138835 5.283449 4.275666 4.393487 26 H 6.430706 5.566544 6.528844 6.005422 7.039974 27 H 6.814800 5.336628 6.031950 7.118064 7.458144 28 H 5.552577 4.398155 3.844263 6.053315 6.426608 29 H 4.915051 4.820158 4.144657 4.349567 5.903716 30 H 3.453911 3.965741 2.290158 3.348098 4.557296 11 12 13 14 15 11 C 0.000000 12 C 1.536788 0.000000 13 C 2.471699 1.469741 0.000000 14 C 2.960871 2.693299 1.525419 0.000000 15 C 2.594413 3.109626 2.572029 1.522931 0.000000 16 C 1.538121 2.554827 2.798357 2.571972 1.543617 17 H 1.106102 2.172523 3.399584 4.021367 3.533665 18 H 2.188878 1.107409 2.145264 3.450512 4.007818 19 H 2.994521 3.728491 3.265680 2.141643 1.110424 20 H 2.167222 2.806044 3.053892 3.000651 2.170189 21 H 4.580181 4.247363 3.339665 2.825019 3.054098 22 H 6.218885 5.350264 4.554914 4.742807 5.422558 23 H 6.591458 5.354565 4.311854 4.724770 5.957656 24 H 4.703161 3.192555 2.837664 4.124725 5.293276 25 H 2.180821 1.114031 2.102211 3.373268 3.730516 26 H 1.106633 2.171110 2.914906 3.211716 2.860885 27 H 2.167785 3.500506 3.862157 3.486822 2.170304 28 H 3.518244 4.001820 3.358045 2.179533 1.104510 29 H 3.530837 3.319914 2.189531 1.115580 2.130217 30 H 5.113508 4.419697 2.955975 2.256642 3.523403 16 17 18 19 20 16 C 0.000000 17 H 2.173256 0.000000 18 H 3.498574 2.620464 0.000000 19 H 2.163453 3.928918 4.441391 0.000000 20 H 1.107453 2.495446 3.861825 3.049636 0.000000 21 H 3.646769 5.282115 5.255877 4.060584 3.140028 22 H 5.731499 6.748368 6.139423 6.462396 5.042824 23 H 6.510456 7.295277 5.787456 6.814315 6.173288 24 H 5.291377 5.209984 3.233688 6.086857 5.123512 25 H 2.976222 2.398893 1.770392 4.527951 2.805383 26 H 2.175716 1.771155 2.410411 2.848456 3.084019 27 H 1.106769 2.467405 4.327747 2.369841 1.772039 28 H 2.178459 4.332326 4.981389 1.767344 2.394368 29 H 3.319476 4.636272 3.813391 2.185401 3.961594 30 H 4.707743 6.130467 5.007679 4.038652 4.848516 21 22 23 24 25 21 H 0.000000 22 H 2.616075 0.000000 23 H 3.949596 2.483158 0.000000 24 H 4.609679 4.064295 3.018571 0.000000 25 H 4.166140 4.863370 5.130390 2.900922 0.000000 26 H 5.329245 7.086825 7.214773 5.280592 3.067597 27 H 4.469407 6.675632 7.583753 6.376852 3.916591 28 H 2.588608 5.167392 6.031571 5.852157 4.430576 29 H 3.772433 5.618741 5.230205 4.661751 4.183156 30 H 2.929965 4.051482 3.377142 4.181437 4.848879 26 27 28 29 30 26 H 0.000000 27 H 2.503586 0.000000 28 H 3.899237 2.586541 0.000000 29 H 3.434035 4.071910 2.819787 0.000000 30 H 5.388808 5.622483 3.618598 2.333593 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7035645 0.7088057 0.6161370 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3881962399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000053 -0.000361 -0.000065 Rot= 1.000000 0.000115 -0.000019 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265811663568E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.10D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.83D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.26D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.49D-06 Max=8.97D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=3.18D-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 -0.002062476 -0.001734562 -0.000005615 2 6 -0.002113542 -0.000688748 -0.001127442 3 6 -0.001083752 0.002290018 -0.000419130 4 6 -0.000385455 0.002294072 0.001563328 5 6 0.001818102 -0.000849211 0.000855833 6 6 0.000589437 -0.003945537 -0.000315008 7 1 -0.000196579 -0.000005900 -0.000144383 8 1 -0.000192906 -0.000034893 -0.000203125 9 1 0.000120081 -0.000179545 0.000032269 10 1 0.000283220 -0.000487322 -0.000062227 11 6 -0.001396294 -0.002041282 -0.002150024 12 6 -0.003436416 0.002954979 -0.002999364 13 6 -0.000412473 0.003329878 0.000170463 14 6 -0.000061822 0.002881204 -0.000216650 15 6 0.005098286 -0.001955176 0.003587297 16 6 0.003189047 -0.000925534 0.001356529 17 1 -0.000334445 -0.000181702 -0.000318410 18 1 -0.000590024 0.000046206 -0.000502041 19 1 0.000433814 -0.000855536 0.000597358 20 1 0.000347370 0.000270850 0.000081334 21 1 -0.000190308 -0.000133242 -0.000161551 22 1 -0.000337242 -0.000182693 0.000137272 23 1 -0.000142816 -0.000524081 -0.000097156 24 1 0.000431176 -0.000029054 0.000112116 25 1 -0.000422810 0.000664709 -0.000333282 26 1 -0.000097952 -0.000546382 -0.000219302 27 1 0.000372582 -0.000258936 0.000262720 28 1 0.001041317 0.000181759 0.000571927 29 1 -0.000207829 0.000341006 0.000032059 30 1 -0.000059289 0.000304656 -0.000085793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005098286 RMS 0.001377679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 25 Maximum DWI gradient std dev = 0.003203011 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.78595 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202700 -0.508307 1.259020 2 6 0 1.381144 -1.570039 0.478844 3 6 0 0.730287 -1.031429 -0.802663 4 6 0 0.828769 0.498120 -0.739388 5 6 0 2.042217 1.300563 -0.547894 6 6 0 2.971690 0.516628 0.401720 7 1 0 1.512386 0.043556 1.927771 8 1 0 2.043019 -2.415992 0.217812 9 1 0 2.548347 1.500820 -1.512913 10 1 0 3.505109 1.221062 1.065645 11 6 0 -2.731030 1.064830 0.396687 12 6 0 -1.342911 1.656073 0.102831 13 6 0 -0.495050 0.664464 -0.573968 14 6 0 -0.846539 -0.772738 -0.947991 15 6 0 -2.040115 -1.361721 -0.209112 16 6 0 -2.661367 -0.408424 0.833652 17 1 0 -3.225945 1.660078 1.186723 18 1 0 -1.432209 2.592375 -0.481718 19 1 0 -2.819263 -1.608593 -0.960516 20 1 0 -2.076972 -0.477108 1.771896 21 1 0 0.605111 -1.978183 1.152745 22 1 0 2.920092 -1.032519 1.917420 23 1 0 3.747330 -0.004332 -0.189079 24 1 0 1.790208 2.293378 -0.124308 25 1 0 -0.846972 1.943430 1.057909 26 1 0 -3.366041 1.154926 -0.505151 27 1 0 -3.682045 -0.760734 1.076526 28 1 0 -1.774535 -2.318233 0.275435 29 1 0 -1.067019 -0.859882 -2.037848 30 1 0 1.145560 -1.525819 -1.691664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552708 0.000000 3 C 2.586927 1.534919 0.000000 4 C 2.625684 2.463024 1.534021 0.000000 5 C 2.561778 3.119546 2.687797 1.467325 0.000000 6 C 1.541687 2.624873 2.978406 2.427876 1.542803 7 H 1.108293 2.172625 3.036864 2.790644 2.826607 8 H 2.179191 1.105374 2.163712 3.298891 3.794613 9 H 3.440884 3.841827 3.197200 2.135580 1.107941 10 H 2.173564 3.556094 4.032856 3.308109 2.179422 11 C 5.249768 4.884594 4.220600 3.779418 4.871519 12 C 4.311921 4.239063 3.512938 2.601226 3.465389 13 C 3.465991 3.101858 2.104710 1.344444 2.615918 14 C 3.773417 2.762991 1.604501 2.113114 3.578207 15 C 4.570033 3.495954 2.852459 3.459869 4.885485 16 C 4.883652 4.221034 3.816933 3.934123 5.191629 17 H 5.846135 5.670980 5.182049 4.636890 5.558028 18 H 5.084974 5.115010 4.232180 3.092623 3.707397 19 H 5.599739 4.440345 3.599631 4.218445 5.680444 20 H 4.310406 3.850330 3.849198 3.962441 5.050669 21 H 2.173504 1.105871 2.176151 3.124462 3.963284 22 H 1.105866 2.174117 3.492005 3.711484 3.505954 23 H 2.176434 2.914858 3.245606 3.012191 2.176903 24 H 3.151695 3.931553 3.554988 2.127355 1.108429 25 H 3.918157 4.200510 3.846981 2.850843 3.367388 26 H 6.073673 5.561424 4.652801 4.252374 5.410387 27 H 5.892982 5.162178 4.803467 5.022917 6.297210 28 H 4.479026 3.249536 3.015343 3.967228 5.323641 29 H 4.656609 3.582118 2.187560 2.669116 4.068763 30 H 3.295363 2.183704 1.098725 2.259096 3.178150 6 7 8 9 10 6 C 0.000000 7 H 2.163838 0.000000 8 H 3.081641 3.042188 0.000000 9 H 2.194009 3.877517 4.311866 0.000000 10 H 1.105241 2.469965 4.010572 2.764529 0.000000 11 C 5.729011 4.625343 5.910978 5.631029 6.273862 12 C 4.472521 3.752777 5.297117 4.216233 4.961808 13 C 3.604456 3.267112 4.069142 3.292928 4.358830 14 C 4.250065 3.808000 3.522631 4.124737 5.192957 15 C 5.386974 4.377366 4.238600 5.563095 6.248622 16 C 5.724824 4.338386 5.151779 6.024343 6.382356 17 H 6.350935 5.061035 6.731650 6.376194 6.746442 18 H 4.948082 4.579602 6.135983 4.254372 5.352751 19 H 6.317229 5.462141 5.067754 6.227748 7.218723 20 H 5.324836 3.630272 4.811317 6.007974 5.877261 21 H 3.519775 2.347604 1.770128 4.794306 4.318882 22 H 2.167917 1.771914 2.360492 4.280560 2.479192 23 H 1.105469 3.078688 2.980997 2.335718 1.770478 24 H 2.197600 3.057762 4.728543 1.769505 2.346643 25 H 4.128986 3.151626 5.297393 4.281732 4.411631 26 H 6.434024 5.563568 6.521660 6.009593 7.048721 27 H 6.808759 5.324811 6.021098 7.116011 7.455388 28 H 5.529832 4.371740 3.819240 6.039095 6.405129 29 H 4.915022 4.816188 4.145096 4.349637 5.904773 30 H 3.447985 3.962046 2.289965 3.340705 4.551437 11 12 13 14 15 11 C 0.000000 12 C 1.537139 0.000000 13 C 2.470238 1.469766 0.000000 14 C 2.955693 2.692532 1.526102 0.000000 15 C 2.594708 3.112953 2.574058 1.522322 0.000000 16 C 1.538269 2.556281 2.797394 2.569158 1.543400 17 H 1.106081 2.172707 3.398392 4.017109 3.533527 18 H 2.189047 1.107400 2.145604 3.447376 4.009830 19 H 2.999497 3.737428 3.273863 2.142534 1.110237 20 H 2.167156 2.806258 3.051023 2.999857 2.169859 21 H 4.578361 4.254988 3.342974 2.823735 3.038404 22 H 6.216645 5.356720 4.555212 4.739786 5.406862 23 H 6.592069 5.362155 4.311985 4.719113 5.944529 24 H 4.714059 3.205336 2.842174 4.126979 5.295121 25 H 2.181473 1.113869 2.103004 3.376566 3.735365 26 H 1.106647 2.171139 2.913396 3.203105 2.859935 27 H 2.167786 3.501512 3.861639 3.484093 2.170250 28 H 3.517769 4.001399 3.354855 2.178647 1.104641 29 H 3.521422 3.314913 2.189458 1.115345 2.131440 30 H 5.108878 4.420083 2.956043 2.255802 3.517587 16 17 18 19 20 16 C 0.000000 17 H 2.173041 0.000000 18 H 3.499403 2.621137 0.000000 19 H 2.164342 3.931951 4.449865 0.000000 20 H 1.107491 2.496023 3.862152 3.049152 0.000000 21 H 3.638109 5.283473 5.264232 4.040892 3.135306 22 H 5.719853 6.749649 6.151280 6.446283 5.029940 23 H 6.502358 7.299976 5.801392 6.803596 6.163719 24 H 5.294708 5.223184 3.255935 6.096872 5.121158 25 H 2.978848 2.399248 1.770335 4.536611 2.807432 26 H 2.175551 1.771226 2.409671 2.853657 3.083857 27 H 1.106749 2.465867 4.328190 2.369135 1.772073 28 H 2.178404 4.331742 4.980415 1.767093 2.391779 29 H 3.315309 4.626988 3.804337 2.188966 3.959882 30 H 4.703029 6.127406 5.006834 4.032524 4.845695 21 22 23 24 25 21 H 0.000000 22 H 2.614984 0.000000 23 H 3.945899 2.485726 0.000000 24 H 4.613193 4.062866 3.018939 0.000000 25 H 4.182892 4.877069 5.143576 2.911154 0.000000 26 H 5.323066 7.083023 7.214140 5.294149 3.067670 27 H 4.457319 6.661019 7.574266 6.380842 3.917969 28 H 2.558911 5.136993 6.005073 5.842443 4.431073 29 H 3.771804 5.618808 5.227606 4.665665 4.182187 30 H 2.930424 4.051888 3.367772 4.178330 4.854485 26 27 28 29 30 26 H 0.000000 27 H 2.504259 0.000000 28 H 3.899363 2.589622 0.000000 29 H 3.419665 4.067864 2.824649 0.000000 30 H 5.380404 5.617295 3.608927 2.336412 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7035558 0.7096252 0.6164718 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4525811245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000044 -0.000355 -0.000065 Rot= 1.000000 0.000116 -0.000018 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258069939259E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.11D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.82D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.23D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.48D-06 Max=8.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.28D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963716 -0.001722508 0.000004929 2 6 -0.002043174 -0.000602524 -0.001185666 3 6 -0.000858449 0.002280633 -0.000567779 4 6 -0.000344208 0.002270343 0.001471752 5 6 0.001750703 -0.000756850 0.000938129 6 6 0.000558515 -0.003836425 -0.000263770 7 1 -0.000182958 -0.000014025 -0.000131592 8 1 -0.000196949 -0.000040549 -0.000189708 9 1 0.000118102 -0.000158345 0.000043992 10 1 0.000277841 -0.000479717 -0.000057764 11 6 -0.001419401 -0.001964192 -0.002094637 12 6 -0.003367113 0.002679181 -0.002987910 13 6 -0.000396142 0.003056875 0.000159698 14 6 -0.000015589 0.002636617 -0.000193972 15 6 0.004865409 -0.001735673 0.003551377 16 6 0.003027096 -0.000782614 0.001456349 17 1 -0.000326729 -0.000165043 -0.000317723 18 1 -0.000566095 0.000020845 -0.000500159 19 1 0.000420419 -0.000788768 0.000582746 20 1 0.000332360 0.000277150 0.000086016 21 1 -0.000200496 -0.000107254 -0.000172182 22 1 -0.000322776 -0.000186586 0.000126286 23 1 -0.000145766 -0.000507510 -0.000096739 24 1 0.000414722 -0.000029077 0.000126177 25 1 -0.000417715 0.000631993 -0.000333989 26 1 -0.000096438 -0.000535577 -0.000212300 27 1 0.000359353 -0.000241599 0.000272014 28 1 0.000977897 0.000187455 0.000547712 29 1 -0.000201913 0.000303898 0.000036351 30 1 -0.000036789 0.000309843 -0.000097637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865409 RMS 0.001323504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.003230173 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 5.96133 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199208 -0.511438 1.259026 2 6 0 1.377488 -1.571075 0.476644 3 6 0 0.728882 -1.027295 -0.803801 4 6 0 0.828163 0.502219 -0.736788 5 6 0 2.045339 1.299261 -0.546116 6 6 0 2.972674 0.509740 0.401279 7 1 0 1.508507 0.043196 1.925083 8 1 0 2.038742 -2.416938 0.213807 9 1 0 2.550900 1.497629 -1.511864 10 1 0 3.511152 1.210863 1.064539 11 6 0 -2.733627 1.061319 0.392922 12 6 0 -1.348982 1.660713 0.097396 13 6 0 -0.495747 0.669798 -0.573705 14 6 0 -0.846492 -0.768112 -0.948323 15 6 0 -2.031430 -1.364644 -0.202659 16 6 0 -2.655983 -0.409728 0.836373 17 1 0 -3.233007 1.656771 1.179953 18 1 0 -1.444294 2.592921 -0.492717 19 1 0 -2.811031 -1.625253 -0.948673 20 1 0 -2.069764 -0.471074 1.774024 21 1 0 0.600684 -1.980296 1.148938 22 1 0 2.913309 -1.036651 1.920089 23 1 0 3.744267 -0.015230 -0.191253 24 1 0 1.798971 2.292885 -0.121356 25 1 0 -0.855771 1.956914 1.050996 26 1 0 -3.368317 1.143459 -0.509917 27 1 0 -3.674517 -0.765875 1.082518 28 1 0 -1.753722 -2.314959 0.287525 29 1 0 -1.071320 -0.853641 -2.037161 30 1 0 1.144958 -1.519094 -1.693919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552474 0.000000 3 C 2.585192 1.534902 0.000000 4 C 2.624983 2.464289 1.534196 0.000000 5 C 2.561415 3.119438 2.685577 1.467362 0.000000 6 C 1.541682 2.622993 2.974777 2.427793 1.543001 7 H 1.108295 2.172788 3.033244 2.785520 2.823599 8 H 2.179257 1.105362 2.163878 3.300092 3.793107 9 H 3.440621 3.840313 3.193171 2.135277 1.107976 10 H 2.173786 3.554901 4.030021 3.308381 2.179594 11 C 5.249434 4.882394 4.217040 3.778252 4.876159 12 C 4.319407 4.245223 3.514976 2.603446 3.473639 13 C 3.466555 3.103828 2.105417 1.344402 2.618034 14 C 3.770220 2.760682 1.603080 2.112571 3.577498 15 C 4.556619 3.482066 2.845083 3.456550 4.882048 16 C 4.874613 4.212720 3.811675 3.930109 5.189831 17 H 5.849473 5.671886 5.180353 4.636808 5.564896 18 H 5.097132 5.122594 4.233843 3.097526 3.722089 19 H 5.587218 4.424720 3.592983 4.220754 5.683236 20 H 4.300114 3.844053 3.845385 3.955940 5.044920 21 H 2.173693 1.105832 2.176656 3.125794 3.964307 22 H 1.105800 2.174371 3.491616 3.711462 3.505999 23 H 2.176405 2.910049 3.239141 3.011482 2.177194 24 H 3.151170 3.932612 3.554492 2.127842 1.108335 25 H 3.933056 4.214739 3.854465 2.854460 3.376346 26 H 6.071670 5.555597 4.646029 4.251248 5.416019 27 H 5.881882 5.151522 4.797547 5.019170 6.295553 28 H 4.452209 3.223912 3.002066 3.956241 5.309465 29 H 4.655996 3.581981 2.189078 2.671584 4.070844 30 H 3.293432 2.183601 1.098770 2.258797 3.173526 6 7 8 9 10 6 C 0.000000 7 H 2.164123 0.000000 8 H 3.077794 3.043332 0.000000 9 H 2.194068 3.874863 4.308605 0.000000 10 H 1.105191 2.472766 4.006579 2.764448 0.000000 11 C 5.732904 4.623829 5.908119 5.634253 6.282571 12 C 4.482610 3.757931 5.302590 4.222013 4.975805 13 C 3.606405 3.263986 4.070841 3.293555 4.362549 14 C 4.247395 3.802723 3.520476 4.122309 5.192015 15 C 5.377649 4.363536 4.224579 5.559170 6.241734 16 C 5.719834 4.328210 5.143629 6.021948 6.380590 17 H 6.358655 5.063674 6.732004 6.381598 6.759869 18 H 4.964724 4.589759 6.142427 4.266135 5.375088 19 H 6.311245 5.449825 5.049596 6.230560 7.215717 20 H 5.317200 3.618192 4.806297 6.001949 5.871874 21 H 3.519320 2.349694 1.770067 4.793660 4.319889 22 H 2.168325 1.771881 2.362511 4.281614 2.478045 23 H 1.105461 3.079109 2.973397 2.335997 1.770498 24 H 2.197802 3.055059 4.727817 1.769560 2.347059 25 H 4.144084 3.164831 5.311278 4.287727 4.430213 26 H 6.437395 5.560865 6.514330 6.013857 7.057659 27 H 6.802678 5.313026 6.010158 7.114077 7.452628 28 H 5.507331 4.345645 3.794552 6.025231 6.383892 29 H 4.915149 4.812400 4.145267 4.350274 5.906079 30 H 3.441884 3.958546 2.290064 3.333232 4.545397 11 12 13 14 15 11 C 0.000000 12 C 1.537482 0.000000 13 C 2.468961 1.469796 0.000000 14 C 2.950769 2.691694 1.526744 0.000000 15 C 2.594821 3.115855 2.575840 1.521822 0.000000 16 C 1.538394 2.557550 2.796483 2.566678 1.543217 17 H 1.106056 2.172900 3.397356 4.013113 3.533320 18 H 2.189187 1.107398 2.145857 3.444051 4.011381 19 H 3.003921 3.745586 3.281524 2.143386 1.110059 20 H 2.167114 2.806265 3.048107 2.999301 2.169612 21 H 4.576092 4.261911 3.345543 2.821739 3.022228 22 H 6.214628 5.363311 4.555506 4.736666 5.391111 23 H 6.592673 5.369664 4.311989 4.713285 5.931250 24 H 4.725006 3.218245 2.846886 4.129413 5.296801 25 H 2.182085 1.113708 2.103792 3.379812 3.739863 26 H 1.106660 2.171197 2.912059 3.194669 2.858716 27 H 2.167823 3.502415 3.861193 3.481673 2.170239 28 H 3.517183 4.000741 3.351566 2.177872 1.104763 29 H 3.512213 3.309895 2.189487 1.115092 2.132682 30 H 5.104592 4.420375 2.956017 2.255163 3.512428 16 17 18 19 20 16 C 0.000000 17 H 2.172883 0.000000 18 H 3.500081 2.621773 0.000000 19 H 2.165163 3.934564 4.457450 0.000000 20 H 1.107522 2.496753 3.862304 3.048719 0.000000 21 H 3.629085 5.284544 5.271743 4.020675 3.130460 22 H 5.708282 6.751261 6.163127 6.429954 5.017194 23 H 6.494216 7.304666 5.815024 6.792481 6.154110 24 H 5.297922 5.236301 3.278216 6.106421 5.118501 25 H 2.981245 2.399577 1.770287 4.544627 2.809212 26 H 2.175386 1.771287 2.408963 2.858119 3.083722 27 H 1.106725 2.464476 4.328599 2.368517 1.772095 28 H 2.178351 4.331207 4.979138 1.766856 2.389451 29 H 3.311407 4.617887 3.795156 2.192438 3.958331 30 H 4.698960 6.124691 5.005575 4.026973 4.843492 21 22 23 24 25 21 H 0.000000 22 H 2.614072 0.000000 23 H 3.942044 2.488284 0.000000 24 H 4.616234 4.061411 3.019347 0.000000 25 H 4.199104 4.891085 5.156829 2.921462 0.000000 26 H 5.316260 7.079310 7.213388 5.307827 3.067743 27 H 4.444837 6.646374 7.564676 6.384700 3.919172 28 H 2.529281 5.106909 5.978785 5.832756 4.431490 29 H 3.770434 5.618771 5.224958 4.670065 4.181196 30 H 2.931002 4.052267 3.357979 4.175149 4.860052 26 27 28 29 30 26 H 0.000000 27 H 2.505027 0.000000 28 H 3.899165 2.592513 0.000000 29 H 3.405449 4.064078 2.829362 0.000000 30 H 5.372216 5.612778 3.600260 2.339344 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7036366 0.7104094 0.6167962 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5166915675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000036 -0.000349 -0.000065 Rot= 1.000000 0.000116 -0.000018 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250627866939E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.09D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.81D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.21D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.47D-06 Max=8.83D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.41D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001863723 -0.001709828 0.000003203 2 6 -0.001968338 -0.000537215 -0.001228250 3 6 -0.000682863 0.002249584 -0.000673449 4 6 -0.000308317 0.002230760 0.001383632 5 6 0.001672959 -0.000670171 0.001017459 6 6 0.000528257 -0.003717138 -0.000220007 7 1 -0.000169697 -0.000021859 -0.000120176 8 1 -0.000197912 -0.000044525 -0.000179679 9 1 0.000114695 -0.000135996 0.000055428 10 1 0.000270791 -0.000470564 -0.000053057 11 6 -0.001429193 -0.001889505 -0.002040188 12 6 -0.003290974 0.002435236 -0.002969603 13 6 -0.000381011 0.002820226 0.000136891 14 6 0.000024467 0.002418438 -0.000166639 15 6 0.004649768 -0.001536506 0.003501925 16 6 0.002885219 -0.000652024 0.001528692 17 1 -0.000318295 -0.000150876 -0.000315506 18 1 -0.000542799 -0.000000231 -0.000495271 19 1 0.000407361 -0.000727332 0.000567048 20 1 0.000318736 0.000281932 0.000088699 21 1 -0.000205402 -0.000087738 -0.000179114 22 1 -0.000307709 -0.000189606 0.000114682 23 1 -0.000147107 -0.000488540 -0.000096379 24 1 0.000395676 -0.000029956 0.000140827 25 1 -0.000411311 0.000600038 -0.000333538 26 1 -0.000094500 -0.000523713 -0.000204832 27 1 0.000347558 -0.000225225 0.000278410 28 1 0.000919335 0.000191273 0.000524096 29 1 -0.000195469 0.000270538 0.000040303 30 1 -0.000020203 0.000310524 -0.000105607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649768 RMS 0.001272907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 25 Maximum DWI gradient std dev = 0.003249614 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.13671 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195768 -0.514669 1.259021 2 6 0 1.373833 -1.572046 0.474289 3 6 0 0.727717 -1.023071 -0.805150 4 6 0 0.827596 0.506393 -0.734246 5 6 0 2.048429 1.298068 -0.544121 6 6 0 2.973640 0.502812 0.400897 7 1 0 1.504771 0.042644 1.922530 8 1 0 2.034303 -2.417996 0.209841 9 1 0 2.553460 1.494821 -1.510518 10 1 0 3.517267 1.200487 1.063503 11 6 0 -2.736333 1.057809 0.389110 12 6 0 -1.355145 1.665103 0.091785 13 6 0 -0.496443 0.674923 -0.573484 14 6 0 -0.846376 -0.763693 -0.948617 15 6 0 -2.022797 -1.367328 -0.196055 16 6 0 -2.650637 -0.410848 0.839317 17 1 0 -3.240154 1.653633 1.172981 18 1 0 -1.456346 2.593062 -0.504024 19 1 0 -2.802729 -1.641253 -0.936683 20 1 0 -2.062555 -0.464707 1.776290 21 1 0 0.596021 -1.982114 1.144857 22 1 0 2.906601 -1.041004 1.922600 23 1 0 3.741070 -0.026118 -0.193509 24 1 0 1.807631 2.292346 -0.117956 25 1 0 -0.864757 1.970234 1.043840 26 1 0 -3.370643 1.131813 -0.514714 27 1 0 -3.666950 -0.770866 1.088868 28 1 0 -1.733353 -2.311438 0.299555 29 1 0 -1.075645 -0.847865 -2.036361 30 1 0 1.144656 -1.512128 -1.696412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552233 0.000000 3 C 2.583495 1.534862 0.000000 4 C 2.624419 2.465530 1.534361 0.000000 5 C 2.561063 3.119261 2.683300 1.467422 0.000000 6 C 1.541664 2.621031 2.971033 2.427770 1.543213 7 H 1.108295 2.172963 3.029818 2.780663 2.820641 8 H 2.179336 1.105344 2.164068 3.301438 3.791805 9 H 3.440398 3.838834 3.189147 2.134992 1.108013 10 H 2.174016 3.553649 4.027116 3.308776 2.179784 11 C 5.249291 4.880251 4.213782 3.777245 4.880839 12 C 4.326988 4.251207 3.516971 2.605627 3.481868 13 C 3.467161 3.105580 2.106044 1.344369 2.620218 14 C 3.767004 2.758155 1.601758 2.112169 3.576922 15 C 4.543189 3.468193 2.838104 3.453291 4.878561 16 C 4.865653 4.204519 3.806884 3.926263 5.188016 17 H 5.853049 5.672922 5.178972 4.636838 5.571712 18 H 5.109233 5.129827 4.235236 3.102190 3.736585 19 H 5.574520 4.409002 3.586572 4.222869 5.685722 20 H 4.289915 3.837989 3.842033 3.949531 5.039034 21 H 2.173849 1.105807 2.177070 3.126871 3.965063 22 H 1.105734 2.174624 3.491200 3.711540 3.506055 23 H 2.176347 2.905109 3.232386 3.010697 2.177483 24 H 3.150564 3.933505 3.553933 2.128359 1.108237 25 H 3.948146 4.228879 3.861944 2.858055 3.385273 26 H 6.069759 5.549688 4.639443 4.250242 5.421702 27 H 5.870780 5.140923 4.792078 5.015584 6.293862 28 H 4.425714 3.198724 2.989503 3.945552 5.295488 29 H 4.655395 3.581583 2.190591 2.674293 4.073284 30 H 3.291557 2.183587 1.098801 2.258477 3.168877 6 7 8 9 10 6 C 0.000000 7 H 2.164415 0.000000 8 H 3.074081 3.044414 0.000000 9 H 2.194115 3.872257 4.305728 0.000000 10 H 1.105137 2.475614 4.002666 2.764261 0.000000 11 C 5.736894 4.622651 5.905279 5.637506 6.291476 12 C 4.492755 3.763392 5.307918 4.227714 4.990040 13 C 3.608395 3.261091 4.072398 3.294264 4.366441 14 C 4.244731 3.797572 3.518104 4.120134 5.191147 15 C 5.368254 4.349731 4.210548 5.555343 6.234779 16 C 5.714847 4.318150 5.135518 6.019628 6.378848 17 H 6.366454 5.066697 6.732437 6.386889 6.773483 18 H 4.981245 4.600110 6.148572 4.277583 5.397521 19 H 6.304964 5.437385 5.031374 6.233218 7.212390 20 H 5.309524 3.606190 4.801390 5.995869 5.866459 21 H 3.518722 2.351648 1.770001 4.792875 4.320792 22 H 2.168741 1.771841 2.364435 4.282687 2.476942 23 H 1.105457 3.079510 2.965944 2.336275 1.770516 24 H 2.198004 3.052289 4.727172 1.769615 2.347522 25 H 4.159326 3.178421 5.325098 4.293596 4.449160 26 H 6.440801 5.558427 6.506887 6.018173 7.066738 27 H 6.796543 5.301273 5.999168 7.112218 7.449822 28 H 5.485075 4.319861 3.770230 6.011716 6.362880 29 H 4.915410 4.808780 4.145179 4.351447 5.907600 30 H 3.435676 3.955216 2.290386 3.325812 4.539239 11 12 13 14 15 11 C 0.000000 12 C 1.537819 0.000000 13 C 2.467852 1.469832 0.000000 14 C 2.946068 2.690786 1.527349 0.000000 15 C 2.594771 3.118372 2.577401 1.521410 0.000000 16 C 1.538500 2.558647 2.795614 2.564481 1.543060 17 H 1.106028 2.173103 3.396463 4.009341 3.533048 18 H 2.189305 1.107402 2.146042 3.440571 4.012530 19 H 3.007835 3.753030 3.288699 2.144194 1.109891 20 H 2.167095 2.806078 3.045143 2.998933 2.169435 21 H 4.573496 4.268278 3.347539 2.819165 3.005697 22 H 6.212834 5.370044 4.555826 4.733458 5.375328 23 H 6.593261 5.377084 4.311886 4.707321 5.917856 24 H 4.735906 3.231188 2.851722 4.131964 5.298254 25 H 2.182657 1.113550 2.104571 3.382984 3.744024 26 H 1.106672 2.171283 2.910881 3.186400 2.857261 27 H 2.167893 3.503221 3.860808 3.479517 2.170262 28 H 3.516505 3.999885 3.348208 2.177194 1.104876 29 H 3.503196 3.304865 2.189604 1.114826 2.133931 30 H 5.100593 4.420571 2.955903 2.254675 3.507819 16 17 18 19 20 16 C 0.000000 17 H 2.172774 0.000000 18 H 3.500624 2.622373 0.000000 19 H 2.165919 3.936788 4.464231 0.000000 20 H 1.107547 2.497617 3.862288 3.048334 0.000000 21 H 3.619809 5.285422 5.278565 4.000062 3.125581 22 H 5.696797 6.753192 6.174969 6.413442 5.004601 23 H 6.486037 7.309333 5.828350 6.781023 6.144471 24 H 5.300923 5.249248 3.300458 6.115467 5.115452 25 H 2.983413 2.399880 1.770247 4.552038 2.810719 26 H 2.175227 1.771338 2.408297 2.861902 3.083613 27 H 1.106698 2.463214 4.328982 2.367976 1.772108 28 H 2.178301 4.330717 4.977608 1.766634 2.387369 29 H 3.307734 4.608955 3.785890 2.195808 3.956906 30 H 4.695422 6.122256 5.003956 4.021903 4.841791 21 22 23 24 25 21 H 0.000000 22 H 2.613303 0.000000 23 H 3.938081 2.490833 0.000000 24 H 4.618843 4.059905 3.019797 0.000000 25 H 4.214870 4.905396 5.170116 2.931754 0.000000 26 H 5.308968 7.075693 7.212520 5.321539 3.067818 27 H 4.432063 6.631716 7.554992 6.388328 3.920197 28 H 2.499795 5.077150 5.952740 5.823033 4.431832 29 H 3.768439 5.618625 5.222271 4.674878 4.180166 30 H 2.931671 4.052611 3.347881 4.171940 4.865548 26 27 28 29 30 26 H 0.000000 27 H 2.505885 0.000000 28 H 3.898683 2.595222 0.000000 29 H 3.391394 4.060523 2.833924 0.000000 30 H 5.364211 5.608815 3.592453 2.342338 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7037950 0.7111649 0.6171110 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5806989560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000028 -0.000344 -0.000063 Rot= 1.000000 0.000115 -0.000017 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.243470671113E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.80D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.15D-05 Max=5.18D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.46D-06 Max=8.76D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.71D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.57D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762067 -0.001696878 -0.000006102 2 6 -0.001887813 -0.000489727 -0.001257255 3 6 -0.000544956 0.002202120 -0.000744970 4 6 -0.000277862 0.002177961 0.001300837 5 6 0.001586224 -0.000588556 0.001092656 6 6 0.000497379 -0.003590061 -0.000182878 7 1 -0.000156845 -0.000029499 -0.000109820 8 1 -0.000196313 -0.000047332 -0.000172118 9 1 0.000110057 -0.000113165 0.000066391 10 1 0.000262402 -0.000460067 -0.000048362 11 6 -0.001426186 -0.001816794 -0.001986476 12 6 -0.003208079 0.002219646 -0.002945383 13 6 -0.000367507 0.002612976 0.000105908 14 6 0.000056336 0.002223909 -0.000138619 15 6 0.004445995 -0.001356540 0.003440781 16 6 0.002758889 -0.000532366 0.001578285 17 1 -0.000309191 -0.000138718 -0.000312096 18 1 -0.000520099 -0.000017738 -0.000488185 19 1 0.000394415 -0.000671246 0.000550842 20 1 0.000306379 0.000285319 0.000089619 21 1 -0.000206134 -0.000073378 -0.000183135 22 1 -0.000292065 -0.000191713 0.000102923 23 1 -0.000147296 -0.000467821 -0.000096140 24 1 0.000374661 -0.000031377 0.000155510 25 1 -0.000403672 0.000569263 -0.000332210 26 1 -0.000091984 -0.000511019 -0.000197089 27 1 0.000336855 -0.000209496 0.000282631 28 1 0.000865323 0.000193798 0.000501257 29 1 -0.000188776 0.000240637 0.000043741 30 1 -0.000008072 0.000307861 -0.000110545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445995 RMS 0.001224764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 25 Maximum DWI gradient std dev = 0.003272375 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.31209 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192393 -0.518003 1.258994 2 6 0 1.370196 -1.572977 0.471794 3 6 0 0.726747 -1.018785 -0.806666 4 6 0 0.827061 0.510619 -0.731760 5 6 0 2.051462 1.296983 -0.541903 6 6 0 2.974581 0.495864 0.400567 7 1 0 1.501187 0.041891 1.920105 8 1 0 2.029751 -2.419151 0.205871 9 1 0 2.555997 1.492436 -1.508863 10 1 0 3.523421 1.189962 1.062539 11 6 0 -2.739128 1.054301 0.385251 12 6 0 -1.361384 1.669267 0.086004 13 6 0 -0.497141 0.679868 -0.573320 14 6 0 -0.846202 -0.759461 -0.948868 15 6 0 -2.014215 -1.369785 -0.189321 16 6 0 -2.645316 -0.411788 0.842456 17 1 0 -3.247366 1.650642 1.165827 18 1 0 -1.468357 2.592839 -0.515602 19 1 0 -2.794366 -1.656635 -0.924566 20 1 0 -2.055327 -0.458023 1.778660 21 1 0 0.591197 -1.983718 1.140548 22 1 0 2.899998 -1.045567 1.924933 23 1 0 3.737755 -0.036942 -0.195853 24 1 0 1.816126 2.291748 -0.114081 25 1 0 -0.873904 1.983385 1.036448 26 1 0 -3.373004 1.120010 -0.519531 27 1 0 -3.659331 -0.775696 1.095552 28 1 0 -1.713396 -2.307683 0.311520 29 1 0 -1.079985 -0.842523 -2.035453 30 1 0 1.144586 -1.504979 -1.699096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551986 0.000000 3 C 2.581831 1.534802 0.000000 4 C 2.623985 2.466762 1.534520 0.000000 5 C 2.560715 3.119034 2.680998 1.467505 0.000000 6 C 1.541635 2.619012 2.967209 2.427803 1.543435 7 H 1.108294 2.173145 3.026560 2.776066 2.817719 8 H 2.179423 1.105323 2.164272 3.302903 3.790685 9 H 3.440219 3.837432 3.185195 2.134730 1.108048 10 H 2.174253 3.552350 4.024162 3.309286 2.179989 11 C 5.249331 4.878179 4.210777 3.776375 4.885516 12 C 4.334673 4.257055 3.518917 2.607776 3.490041 13 C 3.467833 3.107173 2.106603 1.344344 2.622442 14 C 3.763777 2.755451 1.600513 2.111883 3.576457 15 C 4.529757 3.454359 2.831464 3.450074 4.875007 16 C 4.856770 4.196437 3.802480 3.922549 5.186142 17 H 5.856850 5.674089 5.177851 4.636965 5.578441 18 H 5.121291 5.136765 4.236393 3.106655 3.750875 19 H 5.561671 4.393222 3.580362 4.224796 5.687912 20 H 4.279810 3.832131 3.839049 3.943176 5.032969 21 H 2.173978 1.105794 2.177409 3.127761 3.965604 22 H 1.105669 2.174872 3.490755 3.711711 3.506113 23 H 2.176268 2.900084 3.225410 3.009843 2.177771 24 H 3.149859 3.934235 3.553315 2.128895 1.108139 25 H 3.963414 4.242939 3.869390 2.861622 3.394129 26 H 6.067939 5.543722 4.633017 4.249347 5.427399 27 H 5.859676 5.130388 4.786983 5.012125 6.292092 28 H 4.399528 3.173960 2.977565 3.935122 5.281676 29 H 4.654799 3.580955 2.192092 2.677207 4.076045 30 H 3.289729 2.183641 1.098820 2.258140 3.164255 6 7 8 9 10 6 C 0.000000 7 H 2.164711 0.000000 8 H 3.070492 3.045440 0.000000 9 H 2.194150 3.869694 4.303227 0.000000 10 H 1.105081 2.478491 3.998829 2.763967 0.000000 11 C 5.740955 4.621799 5.902479 5.640743 6.300528 12 C 4.502935 3.769164 5.313128 4.233291 5.004466 13 C 3.610426 3.258451 4.073849 3.295021 4.370487 14 C 4.242075 3.792546 3.515551 4.118203 5.190339 15 C 5.358796 4.335960 4.196546 5.551607 6.227750 16 C 5.709845 4.308206 5.127474 6.017344 6.377096 17 H 6.374305 5.070086 6.732956 6.392028 6.787228 18 H 4.997636 4.610661 6.154455 4.288692 5.420004 19 H 6.298411 5.424842 5.013125 6.235739 7.208754 20 H 5.301793 3.594261 4.796618 5.989692 5.860982 21 H 3.518013 2.353482 1.769932 4.792021 4.321605 22 H 2.169161 1.771796 2.366271 4.283778 2.475877 23 H 1.105456 3.079891 2.958645 2.336566 1.770532 24 H 2.198200 3.049419 4.726582 1.769669 2.348026 25 H 4.174674 3.192383 5.338858 4.299286 4.468408 26 H 6.444221 5.556249 6.499356 6.022502 7.075911 27 H 6.790336 5.289545 5.988166 7.110395 7.446935 28 H 5.463051 4.294367 3.746296 5.998535 6.342066 29 H 4.915789 4.805317 4.144846 4.353126 5.909306 30 H 3.429408 3.952035 2.290879 3.318549 4.533011 11 12 13 14 15 11 C 0.000000 12 C 1.538151 0.000000 13 C 2.466893 1.469876 0.000000 14 C 2.941560 2.689813 1.527923 0.000000 15 C 2.594576 3.120549 2.578768 1.521072 0.000000 16 C 1.538589 2.559588 2.794778 2.562523 1.542922 17 H 1.105996 2.173314 3.395699 4.005761 3.532713 18 H 2.189404 1.107410 2.146171 3.436962 4.013328 19 H 3.011286 3.759829 3.295430 2.144960 1.109732 20 H 2.167095 2.805710 3.042129 2.998709 2.169319 21 H 4.570678 4.274217 3.349106 2.816128 2.988918 22 H 6.211265 5.376929 4.556199 4.730180 5.359540 23 H 6.593823 5.384405 4.311687 4.701247 5.904377 24 H 4.746677 3.244085 2.856618 4.134578 5.299433 25 H 2.183189 1.113396 2.105341 3.386068 3.747875 26 H 1.106683 2.171398 2.909846 3.178281 2.855595 27 H 2.167993 3.503940 3.860472 3.477587 2.170310 28 H 3.515751 3.998863 3.344798 2.176601 1.104983 29 H 3.494353 3.299827 2.189797 1.114549 2.135180 30 H 5.096828 4.420669 2.955705 2.254302 3.503672 16 17 18 19 20 16 C 0.000000 17 H 2.172706 0.000000 18 H 3.501047 2.622939 0.000000 19 H 2.166616 3.938658 4.470299 0.000000 20 H 1.107566 2.498598 3.862114 3.047996 0.000000 21 H 3.610378 5.286187 5.284833 3.979160 3.120739 22 H 5.685414 6.755433 6.186819 6.396783 4.992178 23 H 6.477822 7.313961 5.841368 6.769271 6.134802 24 H 5.303633 5.261951 3.322604 6.123990 5.111932 25 H 2.985362 2.400162 1.770216 4.558892 2.811959 26 H 2.175073 1.771380 2.407679 2.865071 3.083528 27 H 1.106668 2.462066 4.329343 2.367508 1.772113 28 H 2.178253 4.330271 4.975870 1.766428 2.385510 29 H 3.304262 4.600174 3.776571 2.199079 3.955576 30 H 4.692324 6.120047 5.002023 4.017243 4.840490 21 22 23 24 25 21 H 0.000000 22 H 2.612652 0.000000 23 H 3.934048 2.493370 0.000000 24 H 4.621055 4.058328 3.020288 0.000000 25 H 4.230279 4.919990 5.183405 2.941949 0.000000 26 H 5.301309 7.072177 7.211532 5.335206 3.067896 27 H 4.419087 6.617062 7.545221 6.391639 3.921050 28 H 2.470503 5.047716 5.926950 5.813211 4.432103 29 H 3.765920 5.618376 5.219550 4.680041 4.179091 30 H 2.932406 4.052914 3.337573 4.168738 4.870954 26 27 28 29 30 26 H 0.000000 27 H 2.506827 0.000000 28 H 3.897952 2.597760 0.000000 29 H 3.377497 4.057176 2.838341 0.000000 30 H 5.356357 5.605313 3.585382 2.345358 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7040185 0.7118974 0.6174165 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6446858205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000023 -0.000338 -0.000061 Rot= 1.000000 0.000114 -0.000017 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236587259985E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.10D-03 Max=7.08D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.78D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.16D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.44D-06 Max=8.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.95D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001658827 -0.001683769 -0.000019856 2 6 -0.001801636 -0.000456840 -0.001274933 3 6 -0.000436159 0.002142234 -0.000789572 4 6 -0.000252762 0.002114430 0.001224423 5 6 0.001492029 -0.000511542 0.001163113 6 6 0.000465351 -0.003457052 -0.000151453 7 1 -0.000144400 -0.000037007 -0.000100250 8 1 -0.000192594 -0.000049265 -0.000166408 9 1 0.000104389 -0.000090369 0.000076777 10 1 0.000252979 -0.000448422 -0.000043840 11 6 -0.001411475 -0.001745473 -0.001933261 12 6 -0.003118966 0.002028941 -0.002916075 13 6 -0.000355946 0.002429248 0.000069843 14 6 0.000079833 0.002049621 -0.000112039 15 6 0.004250951 -0.001194185 0.003369804 16 6 0.002644716 -0.000422265 0.001608911 17 1 -0.000299486 -0.000128165 -0.000307730 18 1 -0.000497948 -0.000032299 -0.000479527 19 1 0.000381492 -0.000620166 0.000534459 20 1 0.000295088 0.000287449 0.000089042 21 1 -0.000203582 -0.000063129 -0.000184883 22 1 -0.000275904 -0.000192982 0.000091256 23 1 -0.000146653 -0.000445866 -0.000096038 24 1 0.000352223 -0.000033105 0.000169820 25 1 -0.000394911 0.000539893 -0.000330220 26 1 -0.000088858 -0.000497634 -0.000189188 27 1 0.000326964 -0.000194215 0.000285106 28 1 0.000815415 0.000195397 0.000479249 29 1 -0.000181991 0.000213806 0.000046603 30 1 0.000000669 0.000302729 -0.000113133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250951 RMS 0.001178358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 25 Maximum DWI gradient std dev = 0.003304743 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 6.48747 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189096 -0.521444 1.258934 2 6 0 1.366596 -1.573891 0.469174 3 6 0 0.725937 -1.014460 -0.808311 4 6 0 0.826551 0.514876 -0.729325 5 6 0 2.054418 1.296008 -0.539457 6 6 0 2.975493 0.488914 0.400284 7 1 0 1.497762 0.040922 1.917805 8 1 0 2.025129 -2.420392 0.201864 9 1 0 2.558483 1.490508 -1.506894 10 1 0 3.529587 1.179315 1.061650 11 6 0 -2.741994 1.050799 0.381346 12 6 0 -1.367686 1.673231 0.080056 13 6 0 -0.497845 0.684653 -0.573228 14 6 0 -0.845983 -0.755400 -0.949077 15 6 0 -2.005683 -1.372027 -0.182471 16 6 0 -2.640004 -0.412550 0.845765 17 1 0 -3.254626 1.647778 1.158505 18 1 0 -1.480319 2.592286 -0.527424 19 1 0 -2.785953 -1.671445 -0.912332 20 1 0 -2.048065 -0.451034 1.781107 21 1 0 0.586276 -1.985177 1.136046 22 1 0 2.893528 -1.050333 1.927076 23 1 0 3.734331 -0.047656 -0.198292 24 1 0 1.824402 2.291080 -0.109710 25 1 0 -0.883190 1.996372 1.028822 26 1 0 -3.375384 1.108067 -0.524361 27 1 0 -3.651648 -0.780358 1.102547 28 1 0 -1.693816 -2.303706 0.323420 29 1 0 -1.084336 -0.837589 -2.034444 30 1 0 1.144696 -1.497694 -1.701931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551732 0.000000 3 C 2.580195 1.534723 0.000000 4 C 2.623673 2.467994 1.534676 0.000000 5 C 2.560367 3.118775 2.678695 1.467608 0.000000 6 C 1.541597 2.616956 2.963332 2.427888 1.543663 7 H 1.108291 2.173329 3.023452 2.771724 2.814826 8 H 2.179515 1.105298 2.164486 3.304467 3.789729 9 H 3.440087 3.836141 3.181369 2.134493 1.108082 10 H 2.174493 3.551015 4.021177 3.309906 2.180203 11 C 5.249548 4.876189 4.207984 3.775621 4.890150 12 C 4.342470 4.262806 3.520815 2.609897 3.498126 13 C 3.468594 3.108660 2.107106 1.344328 2.624680 14 C 3.760553 2.752611 1.599331 2.111696 3.576085 15 C 4.516338 3.440589 2.825116 3.446883 4.871372 16 C 4.847966 4.188481 3.798398 3.918933 5.184169 17 H 5.860863 5.675387 5.176945 4.637173 5.585048 18 H 5.133322 5.143458 4.237344 3.110956 3.764949 19 H 5.548695 4.377412 3.574328 4.226544 5.689815 20 H 4.269796 3.826472 3.836356 3.936835 5.026683 21 H 2.174086 1.105792 2.177688 3.128515 3.965972 22 H 1.105604 2.175112 3.490283 3.711972 3.506167 23 H 2.176174 2.895008 3.218271 3.008924 2.178058 24 H 3.149043 3.934805 3.552642 2.129443 1.108042 25 H 3.978855 4.256938 3.876785 2.865157 3.402873 26 H 6.066209 5.537724 4.626725 4.248546 5.433074 27 H 5.848572 5.119925 4.782201 5.008758 6.290204 28 H 4.373632 3.149603 2.966172 3.924911 5.267994 29 H 4.654208 3.580127 2.193576 2.680296 4.079093 30 H 3.287942 2.183745 1.098831 2.257791 3.159702 6 7 8 9 10 6 C 0.000000 7 H 2.165007 0.000000 8 H 3.067022 3.046414 0.000000 9 H 2.194178 3.867168 4.301100 0.000000 10 H 1.105025 2.481382 3.995062 2.763567 0.000000 11 C 5.745061 4.621265 5.899732 5.643921 6.309680 12 C 4.513132 3.775255 5.318250 4.238703 5.019040 13 C 3.612495 3.256084 4.075227 3.295797 4.374669 14 C 4.239431 3.787649 3.512855 4.116509 5.189582 15 C 5.349282 4.322235 4.182610 5.547955 6.220643 16 C 5.704814 4.298374 5.119521 6.015056 6.375304 17 H 6.382182 5.073826 6.733571 6.396977 6.801058 18 H 5.013888 4.621425 6.160111 4.299441 5.442500 19 H 6.291611 5.412217 4.994883 6.238144 7.204824 20 H 5.293988 3.582401 4.792002 5.983378 5.855413 21 H 3.517219 2.355214 1.769860 4.791150 4.322341 22 H 2.169583 1.771746 2.368023 4.284889 2.474846 23 H 1.105458 3.080253 2.951503 2.336879 1.770547 24 H 2.198387 3.046427 4.726027 1.769721 2.348565 25 H 4.190099 3.206713 5.352568 4.304749 4.487902 26 H 6.447632 5.554325 6.491761 6.026807 7.085135 27 H 6.784042 5.277838 5.977185 7.108569 7.443933 28 H 5.441239 4.269136 3.722760 5.985662 6.321421 29 H 4.916271 4.802009 4.144287 4.355281 5.911175 30 H 3.423119 3.948986 2.291500 3.311523 4.526751 11 12 13 14 15 11 C 0.000000 12 C 1.538479 0.000000 13 C 2.466065 1.469928 0.000000 14 C 2.937216 2.688780 1.528468 0.000000 15 C 2.594249 3.122428 2.579960 1.520795 0.000000 16 C 1.538662 2.560388 2.793965 2.560765 1.542799 17 H 1.105962 2.173532 3.395047 4.002340 3.532321 18 H 2.189490 1.107421 2.146256 3.433246 4.013823 19 H 3.014324 3.766055 3.301761 2.145687 1.109581 20 H 2.167111 2.805172 3.039055 2.998591 2.169254 21 H 4.567724 4.279840 3.350363 2.812731 2.971984 22 H 6.209923 5.383978 4.556655 4.726857 5.343776 23 H 6.594344 5.391615 4.311400 4.695088 5.890837 24 H 4.757247 3.256866 2.861519 4.137213 5.300301 25 H 2.183686 1.113245 2.106101 3.389059 3.751444 26 H 1.106692 2.171539 2.908934 3.170294 2.853741 27 H 2.168119 3.504579 3.860175 3.475852 2.170380 28 H 3.514931 3.997701 3.341349 2.176080 1.105085 29 H 3.485668 3.294786 2.190056 1.114266 2.136424 30 H 5.093252 4.420668 2.955428 2.254017 3.499919 16 17 18 19 20 16 C 0.000000 17 H 2.172675 0.000000 18 H 3.501366 2.623475 0.000000 19 H 2.167261 3.940210 4.475739 0.000000 20 H 1.107581 2.499686 3.861793 3.047703 0.000000 21 H 3.600875 5.286908 5.290663 3.958056 3.115999 22 H 5.674149 6.757980 6.198691 6.380009 4.979940 23 H 6.469571 7.318533 5.854075 6.757266 6.125099 24 H 5.305984 5.274347 3.344606 6.131980 5.107874 25 H 2.987108 2.400426 1.770192 4.565245 2.812945 26 H 2.174927 1.771414 2.407112 2.867689 3.083464 27 H 1.106636 2.461016 4.329689 2.367109 1.772111 28 H 2.178207 4.329863 4.973958 1.766239 2.383849 29 H 3.300965 4.591528 3.767222 2.202260 3.954318 30 H 4.689589 6.118016 4.999811 4.012935 4.839501 21 22 23 24 25 21 H 0.000000 22 H 2.612101 0.000000 23 H 3.929974 2.495896 0.000000 24 H 4.622904 4.056669 3.020822 0.000000 25 H 4.245416 4.934862 5.196669 2.951976 0.000000 26 H 5.293379 7.068768 7.210414 5.348760 3.067979 27 H 4.405986 6.602429 7.535365 6.394562 3.921738 28 H 2.441443 5.018603 5.901417 5.803233 4.432311 29 H 3.762966 5.618033 5.216800 4.685502 4.177966 30 H 2.933187 4.053176 3.327124 4.165571 4.876252 26 27 28 29 30 26 H 0.000000 27 H 2.507848 0.000000 28 H 3.896999 2.600141 0.000000 29 H 3.363753 4.054021 2.842620 0.000000 30 H 5.348624 5.602195 3.578946 2.348379 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7042950 0.7126117 0.6177132 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7086876805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000018 -0.000333 -0.000059 Rot= 1.000000 0.000112 -0.000017 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229968942662E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.07D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.77D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.13D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.43D-06 Max=8.63D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.06D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.17D-09 Max=3.80D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001554364 -0.001670487 -0.000036032 2 6 -0.001710475 -0.000435611 -0.001283407 3 6 -0.000350095 0.002073012 -0.000813140 4 6 -0.000232772 0.002042393 0.001154794 5 6 0.001391940 -0.000438788 0.001228541 6 6 0.000432115 -0.003319587 -0.000124817 7 1 -0.000132348 -0.000044412 -0.000091255 8 1 -0.000187139 -0.000050508 -0.000162111 9 1 0.000097884 -0.000067998 0.000086535 10 1 0.000242782 -0.000435804 -0.000039572 11 6 -0.001386500 -0.001674942 -0.001880286 12 6 -0.003024437 0.001859859 -0.002882404 13 6 -0.000346479 0.002264236 0.000031091 14 6 0.000095677 0.001892208 -0.000087894 15 6 0.004062774 -0.001047730 0.003290785 16 6 0.002540079 -0.000320472 0.001623649 17 1 -0.000289252 -0.000118883 -0.000302571 18 1 -0.000476299 -0.000044436 -0.000469770 19 1 0.000368573 -0.000573607 0.000518080 20 1 0.000284638 0.000288454 0.000087231 21 1 -0.000198480 -0.000056155 -0.000184883 22 1 -0.000259320 -0.000193535 0.000079809 23 1 -0.000145393 -0.000423070 -0.000096052 24 1 0.000328826 -0.000034977 0.000183473 25 1 -0.000385170 0.000512020 -0.000327734 26 1 -0.000085172 -0.000483647 -0.000181194 27 1 0.000317664 -0.000179268 0.000286092 28 1 0.000769127 0.000196294 0.000458070 29 1 -0.000175202 0.000189647 0.000048889 30 1 0.000006820 0.000295794 -0.000113921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062774 RMS 0.001133252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.003350032 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.66286 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185889 -0.524995 1.258837 2 6 0 1.363048 -1.574807 0.466437 3 6 0 0.725259 -1.010115 -0.810056 4 6 0 0.826058 0.519145 -0.726931 5 6 0 2.057274 1.295146 -0.536779 6 6 0 2.976370 0.481979 0.400042 7 1 0 1.494504 0.039726 1.915632 8 1 0 2.020477 -2.421708 0.197790 9 1 0 2.560892 1.489061 -1.504603 10 1 0 3.535742 1.168571 1.060835 11 6 0 -2.744912 1.047307 0.377395 12 6 0 -1.374037 1.677015 0.073943 13 6 0 -0.498559 0.689297 -0.573216 14 6 0 -0.845729 -0.751494 -0.949247 15 6 0 -1.997201 -1.374066 -0.175521 16 6 0 -2.634692 -0.413136 0.849225 17 1 0 -3.261916 1.645025 1.151029 18 1 0 -1.492226 2.591434 -0.539473 19 1 0 -2.777498 -1.685727 -0.899988 20 1 0 -2.040757 -0.443748 1.783606 21 1 0 0.581314 -1.986553 1.131381 22 1 0 2.887218 -1.055295 1.929016 23 1 0 3.730808 -0.058223 -0.200833 24 1 0 1.832414 2.290334 -0.104826 25 1 0 -0.892592 2.009203 1.020963 26 1 0 -3.377768 1.096002 -0.529195 27 1 0 -3.643893 -0.784839 1.109837 28 1 0 -1.674582 -2.299513 0.335261 29 1 0 -1.088693 -0.833038 -2.033342 30 1 0 1.144941 -1.490309 -1.704887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551474 0.000000 3 C 2.578585 1.534629 0.000000 4 C 2.623479 2.469235 1.534831 0.000000 5 C 2.560017 3.118496 2.676411 1.467728 0.000000 6 C 1.541552 2.614877 2.959423 2.428022 1.543895 7 H 1.108288 2.173514 3.020477 2.767635 2.811958 8 H 2.179611 1.105272 2.164703 3.306110 3.788924 9 H 3.440006 3.834985 3.177708 2.134281 1.108114 10 H 2.174735 3.549652 4.018174 3.310626 2.180426 11 C 5.249940 4.874294 4.205367 3.774960 4.894704 12 C 4.350390 4.268493 3.522665 2.611988 3.506094 13 C 3.469465 3.110085 2.107564 1.344319 2.626912 14 C 3.757345 2.749673 1.598205 2.111592 3.575792 15 C 4.502949 3.426905 2.819021 3.443703 4.867644 16 C 4.839245 4.180662 3.794583 3.915381 5.182062 17 H 5.865083 5.676820 5.176214 4.637443 5.591502 18 H 5.145345 5.149952 4.238114 3.115119 3.778799 19 H 5.535615 4.361598 3.568450 4.228123 5.691444 20 H 4.259874 3.821011 3.833888 3.930470 5.020139 21 H 2.174180 1.105800 2.177918 3.129176 3.966202 22 H 1.105540 2.175344 3.489788 3.712316 3.506212 23 H 2.176071 2.889907 3.211009 3.007940 2.178344 24 H 3.148110 3.935221 3.551917 2.129995 1.107947 25 H 3.994470 4.270895 3.884116 2.868653 3.411473 26 H 6.064567 5.531713 4.620546 4.247826 5.438695 27 H 5.837472 5.109547 4.777679 5.005452 6.288162 28 H 4.348005 3.125636 2.955254 3.914880 5.254405 29 H 4.653625 3.579127 2.195041 2.683539 4.082398 30 H 3.286193 2.183886 1.098837 2.257429 3.155247 6 7 8 9 10 6 C 0.000000 7 H 2.165301 0.000000 8 H 3.063664 3.047341 0.000000 9 H 2.194198 3.864681 4.299337 0.000000 10 H 1.104967 2.484275 3.991363 2.763062 0.000000 11 C 5.749189 4.621043 5.897055 5.647001 6.318893 12 C 4.523327 3.781674 5.323307 4.243913 5.033726 13 C 3.614602 3.254014 4.076561 3.296566 4.378974 14 C 4.236800 3.782889 3.510049 4.115042 5.188869 15 C 5.339717 4.308565 4.168771 5.544381 6.213456 16 C 5.699737 4.288655 5.111686 6.012732 6.373447 17 H 6.390060 5.077907 6.734290 6.401703 6.814932 18 H 5.029994 4.632420 6.165568 4.309810 5.464978 19 H 6.284586 5.399527 4.976680 6.240452 7.200613 20 H 5.286094 3.570609 4.787564 5.976892 5.849728 21 H 3.516362 2.356856 1.769786 4.790306 4.323012 22 H 2.170004 1.771695 2.369697 4.286020 2.473843 23 H 1.105462 3.080596 2.944519 2.337221 1.770559 24 H 2.198562 3.043300 4.725494 1.769773 2.349137 25 H 4.205571 3.221413 5.366243 4.309940 4.507593 26 H 6.451014 5.552651 6.484123 6.031053 7.094370 27 H 6.777648 5.266150 5.966260 7.106706 7.440790 28 H 5.419617 4.244139 3.699634 5.973075 6.300915 29 H 4.916845 4.798856 4.143521 4.357887 5.913186 30 H 3.416837 3.946056 2.292214 3.304796 4.520485 11 12 13 14 15 11 C 0.000000 12 C 1.538803 0.000000 13 C 2.465346 1.469987 0.000000 14 C 2.933012 2.687691 1.528988 0.000000 15 C 2.593807 3.124046 2.580998 1.520571 0.000000 16 C 1.538721 2.561063 2.793162 2.559175 1.542688 17 H 1.105925 2.173759 3.394492 3.999053 3.531876 18 H 2.189566 1.107434 2.146308 3.429437 4.014056 19 H 3.016992 3.771774 3.307730 2.146380 1.109436 20 H 2.167142 2.804478 3.035914 2.998547 2.169232 21 H 4.564710 4.285242 3.351410 2.809063 2.954974 22 H 6.208812 5.391206 4.557220 4.723514 5.328061 23 H 6.594808 5.398703 4.311033 4.688863 5.877259 24 H 4.767553 3.269471 2.866382 4.139833 5.300828 25 H 2.184151 1.113097 2.106851 3.391957 3.754763 26 H 1.106700 2.171703 2.908125 3.162421 2.851716 27 H 2.168270 3.505146 3.859904 3.474285 2.170467 28 H 3.514055 3.996422 3.337865 2.175619 1.105185 29 H 3.477127 3.289748 2.190373 1.113977 2.137662 30 H 5.089828 4.420569 2.955073 2.253798 3.496502 16 17 18 19 20 16 C 0.000000 17 H 2.172676 0.000000 18 H 3.501592 2.623984 0.000000 19 H 2.167863 3.941477 4.480625 0.000000 20 H 1.107593 2.500870 3.861335 3.047454 0.000000 21 H 3.591371 5.287642 5.296157 3.936822 3.111415 22 H 5.663020 6.760832 6.210604 6.363152 4.967905 23 H 6.461282 7.323031 5.866467 6.745045 6.115357 24 H 5.307918 5.286378 3.366424 6.139432 5.103218 25 H 2.988667 2.400675 1.770174 4.571152 2.813694 26 H 2.174788 1.771441 2.406594 2.869813 3.083419 27 H 1.106602 2.460049 4.330024 2.366777 1.772103 28 H 2.178162 4.329491 4.971898 1.766068 2.382363 29 H 3.297821 4.583003 3.757858 2.205364 3.953109 30 H 4.687154 6.116123 4.997346 4.008937 4.838755 21 22 23 24 25 21 H 0.000000 22 H 2.611639 0.000000 23 H 3.925884 2.498410 0.000000 24 H 4.624416 4.054918 3.021397 0.000000 25 H 4.260359 4.950017 5.209881 2.961772 0.000000 26 H 5.285261 7.065475 7.209155 5.362137 3.068066 27 H 4.392829 6.587838 7.525426 6.397033 3.922273 28 H 2.412637 4.989804 5.876139 5.793047 4.432463 29 H 3.759653 5.617610 5.214021 4.691215 4.176790 30 H 2.933998 4.053395 3.316588 4.162461 4.881433 26 27 28 29 30 26 H 0.000000 27 H 2.508946 0.000000 28 H 3.895850 2.602382 0.000000 29 H 3.350152 4.051042 2.846769 0.000000 30 H 5.340988 5.599400 3.573055 2.351384 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7046133 0.7133122 0.6180013 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7727121227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000014 -0.000327 -0.000056 Rot= 1.000000 0.000111 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223608504818E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.06D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.76D-04 Max=1.29D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.11D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.42D-06 Max=8.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.05D-07 Max=1.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.94D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=2.99D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001449196 -0.001656978 -0.000053341 2 6 -0.001615276 -0.000423524 -0.001284561 3 6 -0.000281855 0.001996874 -0.000820452 4 6 -0.000217508 0.001963789 0.001091917 5 6 0.001287492 -0.000370030 0.001288822 6 6 0.000397881 -0.003178865 -0.000102132 7 1 -0.000120675 -0.000051725 -0.000082686 8 1 -0.000180283 -0.000051194 -0.000158897 9 1 0.000090724 -0.000046332 0.000095653 10 1 0.000232022 -0.000422364 -0.000035588 11 6 -0.001352848 -0.001604676 -0.001827301 12 6 -0.002925425 0.001709448 -0.002844999 13 6 -0.000339109 0.002114090 -0.000008561 14 6 0.000104984 0.001748678 -0.000066516 15 6 0.003880349 -0.000915525 0.003205364 16 6 0.002442873 -0.000225903 0.001625044 17 1 -0.000278563 -0.000110606 -0.000296729 18 1 -0.000455113 -0.000054580 -0.000459262 19 1 0.000355662 -0.000531053 0.000501816 20 1 0.000274819 0.000288456 0.000084422 21 1 -0.000191429 -0.000051777 -0.000183555 22 1 -0.000242422 -0.000193496 0.000068644 23 1 -0.000143651 -0.000399739 -0.000096138 24 1 0.000304855 -0.000036882 0.000196275 25 1 -0.000374594 0.000485648 -0.000324869 26 1 -0.000081027 -0.000469119 -0.000173137 27 1 0.000308769 -0.000164590 0.000285764 28 1 0.000726004 0.000196624 0.000437706 29 1 -0.000168456 0.000167784 0.000050642 30 1 0.000010996 0.000287567 -0.000113344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880349 RMS 0.001089198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.003409799 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.83824 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182785 -0.528661 1.258697 2 6 0 1.359569 -1.575742 0.463592 3 6 0 0.724687 -1.005767 -0.811874 4 6 0 0.825575 0.523409 -0.724572 5 6 0 2.060012 1.294396 -0.533862 6 6 0 2.977206 0.475073 0.399837 7 1 0 1.491420 0.038285 1.913587 8 1 0 2.015832 -2.423092 0.193622 9 1 0 2.563201 1.488115 -1.501983 10 1 0 3.541864 1.157751 1.060092 11 6 0 -2.747867 1.043827 0.373400 12 6 0 -1.380426 1.680640 0.067665 13 6 0 -0.499288 0.693811 -0.573291 14 6 0 -0.845451 -0.747733 -0.949379 15 6 0 -1.988770 -1.375912 -0.168480 16 6 0 -2.629369 -0.413544 0.852818 17 1 0 -3.269221 1.642373 1.143411 18 1 0 -1.504074 2.590304 -0.551741 19 1 0 -2.769010 -1.699522 -0.887537 20 1 0 -2.033393 -0.436172 1.786135 21 1 0 0.576358 -1.987897 1.126572 22 1 0 2.881095 -1.060451 1.930741 23 1 0 3.727191 -0.068605 -0.203481 24 1 0 1.840119 2.289507 -0.099416 25 1 0 -0.902090 2.021892 1.012867 26 1 0 -3.380144 1.083829 -0.534027 27 1 0 -3.636057 -0.789126 1.117405 28 1 0 -1.655663 -2.295109 0.347047 29 1 0 -1.093054 -0.828852 -2.032154 30 1 0 1.145288 -1.482851 -1.707938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551211 0.000000 3 C 2.577002 1.534523 0.000000 4 C 2.623400 2.470490 1.534985 0.000000 5 C 2.559664 3.118209 2.674159 1.467864 0.000000 6 C 1.541502 2.612787 2.955498 2.428198 1.544127 7 H 1.108285 2.173696 3.017625 2.763798 2.809114 8 H 2.179707 1.105244 2.164922 3.307818 3.788258 9 H 3.439980 3.833985 3.174245 2.134097 1.108145 10 H 2.174978 3.548269 4.015165 3.311441 2.180653 11 C 5.250504 4.872506 4.202897 3.774370 4.899143 12 C 4.358444 4.274149 3.524467 2.614051 3.513919 13 C 3.470466 3.111487 2.107985 1.344316 2.629120 14 C 3.754171 2.746671 1.597130 2.111556 3.575564 15 C 4.489603 3.413330 2.813150 3.440523 4.863814 16 C 4.830612 4.172989 3.790992 3.911864 5.179791 17 H 5.869501 5.678391 5.175624 4.637758 5.597772 18 H 5.157379 5.156287 4.238723 3.119165 3.792414 19 H 5.522454 4.345806 3.562715 4.229541 5.692809 20 H 4.250047 3.815748 3.831591 3.924047 5.013304 21 H 2.174266 1.105818 2.178108 3.129777 3.966323 22 H 1.105478 2.175567 3.489272 3.712744 3.506245 23 H 2.175962 2.884802 3.203661 3.006891 2.178626 24 H 3.147056 3.935487 3.551142 2.130545 1.107855 25 H 4.010263 4.284832 3.891375 2.872102 3.419893 26 H 6.063016 5.525708 4.614461 4.247170 5.444230 27 H 5.826381 5.099266 4.773378 5.002178 6.285932 28 H 4.322629 3.102047 2.944753 3.904991 5.240876 29 H 4.653056 3.577982 2.196490 2.686916 4.085937 30 H 3.284478 2.184053 1.098838 2.257057 3.150916 6 7 8 9 10 6 C 0.000000 7 H 2.165591 0.000000 8 H 3.060412 3.048223 0.000000 9 H 2.194214 3.862233 4.297933 0.000000 10 H 1.104910 2.487163 3.987729 2.762454 0.000000 11 C 5.753315 4.621130 5.894461 5.649946 6.328131 12 C 4.533506 3.788437 5.328324 4.248888 5.048491 13 C 3.616744 3.252260 4.077875 3.297306 4.383388 14 C 4.234188 3.778276 3.507166 4.113793 5.188196 15 C 5.330108 4.294960 4.155062 5.540877 6.206187 16 C 5.694604 4.279052 5.103990 6.010339 6.371503 17 H 6.397917 5.082320 6.735123 6.406173 6.828813 18 H 5.045946 4.643665 6.170854 4.319780 5.487413 19 H 6.277355 5.386792 4.958544 6.242679 7.196138 20 H 5.278095 3.558885 4.783322 5.970199 5.843905 21 H 3.515457 2.358420 1.769710 4.789521 4.323627 22 H 2.170424 1.771641 2.371298 4.287172 2.472866 23 H 1.105467 3.080922 2.937694 2.337597 1.770569 24 H 2.198725 3.040029 4.724969 1.769822 2.349738 25 H 4.221065 3.236493 5.379899 4.314815 4.527439 26 H 6.454346 5.551227 6.476459 6.035208 7.103583 27 H 6.771140 5.254477 5.955423 7.104774 7.437484 28 H 5.398163 4.219349 3.676927 5.960747 6.280523 29 H 4.917501 4.795864 4.142566 4.360919 5.915323 30 H 3.410587 3.943236 2.292995 3.298414 4.514239 11 12 13 14 15 11 C 0.000000 12 C 1.539123 0.000000 13 C 2.464719 1.470054 0.000000 14 C 2.928928 2.686554 1.529484 0.000000 15 C 2.593261 3.125437 2.581895 1.520392 0.000000 16 C 1.538770 2.561626 2.792358 2.557726 1.542585 17 H 1.105886 2.173992 3.394019 3.995878 3.531382 18 H 2.189634 1.107449 2.146333 3.425550 4.014062 19 H 3.019333 3.777045 3.313371 2.147045 1.109297 20 H 2.167185 2.803640 3.032694 2.998552 2.169245 21 H 4.561699 4.290506 3.352329 2.805195 2.937953 22 H 6.207939 5.398628 4.557917 4.720173 5.312423 23 H 6.595201 5.405657 4.310588 4.682589 5.863658 24 H 4.777540 3.281850 2.871172 4.142409 5.300987 25 H 2.184587 1.112952 2.107592 3.394767 3.757862 26 H 1.106707 2.171887 2.907402 3.154648 2.849539 27 H 2.168442 3.505648 3.859646 3.472865 2.170569 28 H 3.513133 3.995045 3.334347 2.175209 1.105284 29 H 3.468721 3.284718 2.190740 1.113683 2.138893 30 H 5.086524 4.420370 2.954642 2.253630 3.493377 16 17 18 19 20 16 C 0.000000 17 H 2.172705 0.000000 18 H 3.501739 2.624473 0.000000 19 H 2.168426 3.942489 4.485023 0.000000 20 H 1.107602 2.502142 3.860752 3.047245 0.000000 21 H 3.581930 5.288442 5.301401 3.915518 3.107036 22 H 5.652046 6.763988 6.222575 6.346242 4.956090 23 H 6.452954 7.327438 5.878539 6.732640 6.105572 24 H 5.309384 5.297995 3.388023 6.146345 5.097914 25 H 2.990059 2.400913 1.770162 4.576663 2.814227 26 H 2.174655 1.771461 2.406122 2.871497 3.083390 27 H 1.106566 2.459152 4.330352 2.366513 1.772091 28 H 2.178118 4.329149 4.969714 1.765917 2.381029 29 H 3.294816 4.574590 3.748492 2.208403 3.951932 30 H 4.684968 6.114336 4.994647 4.005212 4.838191 21 22 23 24 25 21 H 0.000000 22 H 2.611256 0.000000 23 H 3.921794 2.500908 0.000000 24 H 4.625616 4.053071 3.022014 0.000000 25 H 4.275178 4.965463 5.223019 2.971279 0.000000 26 H 5.277026 7.062304 7.207745 5.375286 3.068158 27 H 4.379677 6.573310 7.515405 6.398994 3.922668 28 H 2.384105 4.961314 5.851112 5.782605 4.432571 29 H 3.756045 5.617120 5.211217 4.697142 4.175567 30 H 2.934825 4.053571 3.306011 4.159425 4.886487 26 27 28 29 30 26 H 0.000000 27 H 2.510115 0.000000 28 H 3.894528 2.604496 0.000000 29 H 3.336692 4.048230 2.850796 0.000000 30 H 5.333427 5.596880 3.567639 2.354358 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7049631 0.7140025 0.6182811 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8367453631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000012 -0.000322 -0.000054 Rot= 1.000000 0.000108 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217499555642E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.09D-03 Max=7.05D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.75D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.09D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.41D-06 Max=8.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.03D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343892 -0.001643178 -0.000071002 2 6 -0.001517056 -0.000418511 -0.001279986 3 6 -0.000227574 0.001915754 -0.000815367 4 6 -0.000206490 0.001880291 0.001035434 5 6 0.001180141 -0.000305060 0.001343934 6 6 0.000362995 -0.003035883 -0.000082647 7 1 -0.000109381 -0.000058939 -0.000074452 8 1 -0.000172323 -0.000051429 -0.000156507 9 1 0.000083077 -0.000025569 0.000104136 10 1 0.000220869 -0.000408236 -0.000031886 11 6 -0.001312119 -0.001534267 -0.001774088 12 6 -0.002822898 0.001575081 -0.002804394 13 6 -0.000333714 0.001975797 -0.000047806 14 6 0.000108956 0.001616510 -0.000047870 15 6 0.003702992 -0.000796045 0.003115046 16 6 0.002351384 -0.000137676 0.001615224 17 1 -0.000267495 -0.000103111 -0.000290280 18 1 -0.000434367 -0.000063084 -0.000448257 19 1 0.000342781 -0.000492030 0.000485723 20 1 0.000265441 0.000287570 0.000080832 21 1 -0.000182925 -0.000049438 -0.000181237 22 1 -0.000225327 -0.000192975 0.000057799 23 1 -0.000141508 -0.000376110 -0.000096244 24 1 0.000280635 -0.000038746 0.000208100 25 1 -0.000363327 0.000460724 -0.000321714 26 1 -0.000076549 -0.000454088 -0.000165033 27 1 0.000300134 -0.000150160 0.000284247 28 1 0.000685640 0.000196476 0.000418131 29 1 -0.000161777 0.000147891 0.000051913 30 1 0.000013675 0.000278441 -0.000111751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702992 RMS 0.001046081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003484609 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01363 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179793 -0.532449 1.258511 2 6 0 1.356174 -1.576712 0.460644 3 6 0 0.724204 -1.001428 -0.813744 4 6 0 0.825093 0.527655 -0.722238 5 6 0 2.062613 1.293761 -0.530703 6 6 0 2.977995 0.468210 0.399666 7 1 0 1.488518 0.036584 1.911676 8 1 0 2.011224 -2.424536 0.189336 9 1 0 2.565387 1.487689 -1.499030 10 1 0 3.547936 1.146877 1.059421 11 6 0 -2.750844 1.040367 0.369361 12 6 0 -1.386842 1.684121 0.061222 13 6 0 -0.500037 0.698206 -0.573459 14 6 0 -0.845158 -0.744110 -0.949477 15 6 0 -1.980392 -1.377575 -0.161359 16 6 0 -2.624030 -0.413773 0.856526 17 1 0 -3.276525 1.639813 1.135662 18 1 0 -1.515857 2.588916 -0.564220 19 1 0 -2.760497 -1.712867 -0.874980 20 1 0 -2.025965 -0.428315 1.788675 21 1 0 0.571449 -1.989255 1.121637 22 1 0 2.875185 -1.065799 1.932242 23 1 0 3.723486 -0.078773 -0.206244 24 1 0 1.847480 2.288594 -0.093469 25 1 0 -0.911667 2.034452 1.004528 26 1 0 -3.382501 1.071565 -0.538851 27 1 0 -3.628136 -0.793205 1.125236 28 1 0 -1.637034 -2.290498 0.358786 29 1 0 -1.097416 -0.825014 -2.030887 30 1 0 1.145708 -1.475342 -1.711065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550944 0.000000 3 C 2.575446 1.534406 0.000000 4 C 2.623433 2.471764 1.535137 0.000000 5 C 2.559308 3.117923 2.671954 1.468012 0.000000 6 C 1.541447 2.610695 2.951571 2.428413 1.544359 7 H 1.108280 2.173875 3.014890 2.760215 2.806295 8 H 2.179803 1.105216 2.165139 3.309578 3.787721 9 H 3.440010 3.833154 3.171005 2.133938 1.108173 10 H 2.175222 3.546871 4.012159 3.312343 2.180883 11 C 5.251240 4.870835 4.200551 3.773830 4.903437 12 C 4.366642 4.279802 3.526224 2.616081 3.521575 13 C 3.471615 3.112899 2.108378 1.344318 2.631290 14 C 3.751046 2.743635 1.596100 2.111579 3.575392 15 C 4.476317 3.399885 2.807479 3.437330 4.859871 16 C 4.822074 4.165474 3.787587 3.908355 5.177325 17 H 5.874114 5.680104 5.175149 4.638098 5.603830 18 H 5.169438 5.162496 4.239186 3.123109 3.805784 19 H 5.509232 4.330059 3.557111 4.230807 5.693920 20 H 4.240321 3.810689 3.829423 3.917537 5.006149 21 H 2.174348 1.105846 2.178265 3.130343 3.966357 22 H 1.105417 2.175782 3.488739 3.713252 3.506265 23 H 2.175849 2.879710 3.196254 3.005776 2.178904 24 H 3.145880 3.935608 3.550322 2.131087 1.107767 25 H 4.026240 4.298769 3.898558 2.875498 3.428104 26 H 6.061558 5.519728 4.608459 4.246566 5.449652 27 H 5.815307 5.089097 4.769263 4.998908 6.283485 28 H 4.297489 3.078824 2.934617 3.895212 5.227379 29 H 4.652508 3.576713 2.197922 2.690412 4.089687 30 H 3.282797 2.184237 1.098838 2.256673 3.146729 6 7 8 9 10 6 C 0.000000 7 H 2.165876 0.000000 8 H 3.057264 3.049064 0.000000 9 H 2.194226 3.859828 4.296880 0.000000 10 H 1.104852 2.490039 3.984159 2.761743 0.000000 11 C 5.757420 4.621526 5.891965 5.652725 6.337363 12 C 4.543653 3.795556 5.333322 4.253597 5.063306 13 C 3.618919 3.250844 4.079191 3.297998 4.387902 14 C 4.231597 3.773821 3.504233 4.112755 5.187561 15 C 5.320459 4.281432 4.141511 5.537437 6.198837 16 C 5.689403 4.269568 5.096459 6.007849 6.369456 17 H 6.405729 5.087059 6.736078 6.410357 6.842665 18 H 5.061736 4.655182 6.175989 4.329333 5.509781 19 H 6.269937 5.374026 4.940502 6.244841 7.191410 20 H 5.269983 3.547231 4.779297 5.963270 5.837929 21 H 3.514518 2.359915 1.769634 4.788822 4.324196 22 H 2.170840 1.771586 2.372828 4.288345 2.471912 23 H 1.105475 3.081230 2.931029 2.338010 1.770577 24 H 2.198873 3.036611 4.724445 1.769871 2.350366 25 H 4.236560 3.251966 5.393552 4.319335 4.547402 26 H 6.457613 5.550053 6.468790 6.039245 7.112743 27 H 6.764510 5.242822 5.944706 7.102745 7.433994 28 H 5.376861 4.194741 3.654650 5.948657 6.260220 29 H 4.918231 4.793037 4.141437 4.364355 5.917572 30 H 3.404388 3.940519 2.293820 3.292416 4.508029 11 12 13 14 15 11 C 0.000000 12 C 1.539439 0.000000 13 C 2.464167 1.470127 0.000000 14 C 2.924950 2.685376 1.529959 0.000000 15 C 2.592625 3.126632 2.582663 1.520252 0.000000 16 C 1.538809 2.562089 2.791541 2.556395 1.542490 17 H 1.105845 2.174232 3.393612 3.992798 3.530843 18 H 2.189697 1.107464 2.146336 3.421596 4.013869 19 H 3.021386 3.781922 3.318715 2.147687 1.109162 20 H 2.167240 2.802670 3.029387 2.998585 2.169287 21 H 4.558745 4.295704 3.353189 2.801192 2.920980 22 H 6.207313 5.406260 4.558769 4.716857 5.296886 23 H 6.595510 5.412466 4.310069 4.676279 5.850054 24 H 4.787157 3.293957 2.875858 4.144918 5.300756 25 H 2.184998 1.112811 2.108325 3.397494 3.760771 26 H 1.106712 2.172089 2.906750 3.146967 2.847226 27 H 2.168634 3.506091 3.859388 3.471572 2.170685 28 H 3.512171 3.993587 3.330795 2.174841 1.105384 29 H 3.460442 3.279702 2.191154 1.113385 2.140118 30 H 5.083314 4.420070 2.954138 2.253500 3.490508 16 17 18 19 20 16 C 0.000000 17 H 2.172758 0.000000 18 H 3.501814 2.624947 0.000000 19 H 2.168959 3.943277 4.488991 0.000000 20 H 1.107608 2.503493 3.860053 3.047076 0.000000 21 H 3.572607 5.289351 5.306468 3.894193 3.102908 22 H 5.641247 6.767452 6.234622 6.329305 4.944519 23 H 6.444585 7.331739 5.890282 6.720083 6.095742 24 H 5.310337 5.309153 3.409374 6.152715 5.091919 25 H 2.991304 2.401143 1.770154 4.581826 2.814564 26 H 2.174530 1.771476 2.405693 2.872792 3.083375 27 H 1.106527 2.458316 4.330673 2.366314 1.772074 28 H 2.178073 4.328834 4.967424 1.765787 2.379827 29 H 3.291933 4.566280 3.739133 2.211389 3.950776 30 H 4.682988 6.112625 4.991730 4.001736 4.837763 21 22 23 24 25 21 H 0.000000 22 H 2.610948 0.000000 23 H 3.917722 2.503390 0.000000 24 H 4.626524 4.051128 3.022671 0.000000 25 H 4.289938 4.981210 5.236061 2.980449 0.000000 26 H 5.268734 7.059268 7.206175 5.388156 3.068255 27 H 4.366585 6.558868 7.505305 6.400399 3.922936 28 H 2.355863 4.933130 5.826334 5.771868 4.432644 29 H 3.752196 5.616576 5.208387 4.703250 4.174301 30 H 2.935656 4.053702 3.295427 4.156479 4.891410 26 27 28 29 30 26 H 0.000000 27 H 2.511352 0.000000 28 H 3.893054 2.606495 0.000000 29 H 3.323372 4.045574 2.854710 0.000000 30 H 5.325927 5.594595 3.562641 2.357290 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7053352 0.7146855 0.6185527 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9007530092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000010 -0.000316 -0.000051 Rot= 1.000000 0.000106 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211636072975E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.74D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.14D-05 Max=5.07D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.40D-06 Max=8.44D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.93D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.05D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001239035 -0.001629021 -0.000088550 2 6 -0.001416814 -0.000418896 -0.001271001 3 6 -0.000184189 0.001831205 -0.000800998 4 6 -0.000199176 0.001793335 0.000984806 5 6 0.001071240 -0.000243718 0.001393890 6 6 0.000327859 -0.002891499 -0.000065709 7 1 -0.000098471 -0.000066036 -0.000066505 8 1 -0.000163516 -0.000051301 -0.000154732 9 1 0.000075096 -0.000005845 0.000112007 10 1 0.000209461 -0.000393536 -0.000028442 11 6 -0.001265854 -0.001463437 -0.001720457 12 6 -0.002717786 0.001454465 -0.002761045 13 6 -0.000330077 0.001847030 -0.000085724 14 6 0.000108747 0.001493685 -0.000031733 15 6 0.003530301 -0.000687929 0.003021194 16 6 0.002264192 -0.000055083 0.001595977 17 1 -0.000256121 -0.000096218 -0.000283278 18 1 -0.000414048 -0.000070235 -0.000436936 19 1 0.000329951 -0.000456120 0.000469838 20 1 0.000256343 0.000285898 0.000076644 21 1 -0.000173373 -0.000048679 -0.000178197 22 1 -0.000208155 -0.000192067 0.000047294 23 1 -0.000139010 -0.000352373 -0.000096310 24 1 0.000256432 -0.000040525 0.000218866 25 1 -0.000351503 0.000437167 -0.000318330 26 1 -0.000071871 -0.000438606 -0.000156891 27 1 0.000291638 -0.000135982 0.000281643 28 1 0.000647691 0.000195914 0.000399325 29 1 -0.000155177 0.000129690 0.000052769 30 1 0.000015226 0.000268716 -0.000109416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530301 RMS 0.001003868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 24 Maximum DWI gradient std dev = 0.003574484 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.18902 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176926 -0.536363 1.258275 2 6 0 1.352877 -1.577730 0.457596 3 6 0 0.723795 -0.997110 -0.815652 4 6 0 0.824605 0.531870 -0.719920 5 6 0 2.065061 1.293243 -0.527294 6 6 0 2.978733 0.461404 0.399526 7 1 0 1.485804 0.034606 1.909904 8 1 0 2.006683 -2.426035 0.184911 9 1 0 2.567432 1.487795 -1.495735 10 1 0 3.553940 1.135970 1.058821 11 6 0 -2.753831 1.036931 0.365280 12 6 0 -1.393276 1.687475 0.054613 13 6 0 -0.500810 0.702486 -0.573723 14 6 0 -0.844859 -0.740619 -0.949544 15 6 0 -1.972070 -1.379063 -0.154164 16 6 0 -2.618670 -0.413820 0.860335 17 1 0 -3.283811 1.637341 1.127794 18 1 0 -1.527569 2.587283 -0.576910 19 1 0 -2.751968 -1.725793 -0.862320 20 1 0 -2.018471 -0.420179 1.791209 21 1 0 0.566622 -1.990665 1.116586 22 1 0 2.869512 -1.071341 1.933507 23 1 0 3.719699 -0.088694 -0.209125 24 1 0 1.854464 2.287592 -0.086974 25 1 0 -0.921303 2.046897 0.995940 26 1 0 -3.384830 1.059228 -0.543657 27 1 0 -3.620130 -0.797062 1.133315 28 1 0 -1.618676 -2.285681 0.370485 29 1 0 -1.101778 -0.821514 -2.029546 30 1 0 1.146179 -1.467800 -1.714253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550674 0.000000 3 C 2.573917 1.534282 0.000000 4 C 2.623576 2.473060 1.535288 0.000000 5 C 2.558951 3.117643 2.669806 1.468170 0.000000 6 C 1.541390 2.608610 2.947654 2.428661 1.544588 7 H 1.108276 2.174050 3.012267 2.756888 2.803505 8 H 2.179898 1.105188 2.165353 3.311379 3.787304 9 H 3.440099 3.832505 3.168007 2.133806 1.108199 10 H 2.175465 3.545464 4.009165 3.313326 2.181114 11 C 5.252149 4.869294 4.198311 3.773321 4.907556 12 C 4.374997 4.285476 3.527938 2.618076 3.529041 13 C 3.472929 3.114347 2.108748 1.344325 2.633409 14 C 3.747982 2.740591 1.595115 2.111651 3.575266 15 C 4.463104 3.386589 2.801989 3.434114 4.855808 16 C 4.813639 4.158133 3.784341 3.904828 5.174642 17 H 5.878917 5.681964 5.174768 4.638448 5.609648 18 H 5.181539 5.168607 4.239518 3.126963 3.818899 19 H 5.495968 4.314377 3.551631 4.231926 5.694786 20 H 4.230706 3.805841 3.827348 3.910914 4.998650 21 H 2.174431 1.105884 2.178393 3.130894 3.966323 22 H 1.105357 2.175988 3.488191 3.713839 3.506272 23 H 2.175734 2.874647 3.188814 3.004593 2.179177 24 H 3.144583 3.935589 3.549458 2.131616 1.107683 25 H 4.042410 4.312728 3.905662 2.878833 3.436075 26 H 6.060198 5.513793 4.602533 4.246001 5.454938 27 H 5.804260 5.079058 4.765309 4.995619 6.280795 28 H 4.272573 3.055963 2.924808 3.885512 5.213887 29 H 4.651986 3.575341 2.199339 2.694015 4.093632 30 H 3.281149 2.184430 1.098836 2.256277 3.142702 6 7 8 9 10 6 C 0.000000 7 H 2.166156 0.000000 8 H 3.054217 3.049864 0.000000 9 H 2.194235 3.857468 4.296170 0.000000 10 H 1.104795 2.492896 3.980654 2.760931 0.000000 11 C 5.761484 4.622232 5.889581 5.655307 6.346557 12 C 4.553754 3.803049 5.338320 4.258011 5.078143 13 C 3.621127 3.249785 4.080526 3.298625 4.392506 14 C 4.229032 3.769537 3.501272 4.111920 5.186960 15 C 5.310776 4.267989 4.128147 5.534055 6.191406 16 C 5.684126 4.260210 5.089115 6.005236 6.367289 17 H 6.413475 5.092120 6.737164 6.414228 6.856455 18 H 5.077357 4.666993 6.180992 4.338450 5.532058 19 H 6.262349 5.361245 4.922579 6.246950 7.186442 20 H 5.261750 3.535656 4.775511 5.956079 5.831788 21 H 3.513559 2.361350 1.769559 4.788230 4.324726 22 H 2.171251 1.771531 2.374290 4.289538 2.470980 23 H 1.105484 3.081521 2.924526 2.338462 1.770583 24 H 2.199006 3.033048 4.723915 1.769917 2.351022 25 H 4.252033 3.267845 5.407216 4.323461 4.567445 26 H 6.460800 5.549134 6.461136 6.043141 7.121823 27 H 6.757749 5.231188 5.934142 7.100591 7.430306 28 H 5.355697 4.170293 3.632818 5.936784 6.239989 29 H 4.919028 4.790385 4.140149 4.368176 5.919921 30 H 3.398256 3.937903 2.294669 3.286830 4.501874 11 12 13 14 15 11 C 0.000000 12 C 1.539751 0.000000 13 C 2.463673 1.470205 0.000000 14 C 2.921065 2.684163 1.530413 0.000000 15 C 2.591911 3.127658 2.583308 1.520146 0.000000 16 C 1.538840 2.562463 2.790698 2.555164 1.542399 17 H 1.105802 2.174478 3.393259 3.989801 3.530265 18 H 2.189756 1.107480 2.146323 3.417585 4.013502 19 H 3.023186 3.786450 3.323784 2.148311 1.109030 20 H 2.167303 2.801578 3.025984 2.998629 2.169352 21 H 4.555899 4.300895 3.354046 2.797103 2.904104 22 H 6.206942 5.414117 4.559795 4.713587 5.281475 23 H 6.595724 5.419119 4.309478 4.669948 5.836464 24 H 4.796360 3.305753 2.880417 4.147341 5.300117 25 H 2.185388 1.112672 2.109051 3.400147 3.763516 26 H 1.106717 2.172305 2.906156 3.139371 2.844795 27 H 2.168844 3.506480 3.859116 3.470391 2.170813 28 H 3.511176 3.992060 3.327205 2.174507 1.105486 29 H 3.452288 3.274708 2.191611 1.113084 2.141337 30 H 5.080178 4.419669 2.953561 2.253398 3.487868 16 17 18 19 20 16 C 0.000000 17 H 2.172833 0.000000 18 H 3.501828 2.625413 0.000000 19 H 2.169466 3.943866 4.492576 0.000000 20 H 1.107613 2.504914 3.859249 3.046943 0.000000 21 H 3.563453 5.290405 5.311420 3.872888 3.099072 22 H 5.630646 6.771227 6.246762 6.312367 4.933217 23 H 6.436177 7.335919 5.901690 6.707401 6.085870 24 H 5.310739 5.319808 3.430451 6.158542 5.085196 25 H 2.992418 2.401367 1.770151 4.586682 2.814728 26 H 2.174411 1.771487 2.405303 2.873743 3.083372 27 H 1.106487 2.457531 4.330990 2.366179 1.772055 28 H 2.178028 4.328543 4.965041 1.765681 2.378737 29 H 3.289162 4.558073 3.729791 2.214332 3.949628 30 H 4.681182 6.110968 4.988604 3.998487 4.837435 21 22 23 24 25 21 H 0.000000 22 H 2.610712 0.000000 23 H 3.913681 2.505850 0.000000 24 H 4.627157 4.049086 3.023369 0.000000 25 H 4.304694 4.997271 5.248984 2.989234 0.000000 26 H 5.260440 7.056377 7.204441 5.400708 3.068357 27 H 4.353603 6.544538 7.495133 6.401201 3.923090 28 H 2.327924 4.905251 5.801806 5.760798 4.432691 29 H 3.748149 5.615990 5.205535 4.709510 4.172998 30 H 2.936481 4.053789 3.284867 4.153634 4.896194 26 27 28 29 30 26 H 0.000000 27 H 2.512650 0.000000 28 H 3.891448 2.608392 0.000000 29 H 3.310194 4.043066 2.858516 0.000000 30 H 5.318478 5.592515 3.558016 2.360170 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057212 0.7153636 0.6188160 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9646786581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000009 -0.000310 -0.000049 Rot= 1.000000 0.000104 -0.000017 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206012096212E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.03D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.73D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.05D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.39D-06 Max=8.38D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.73D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.06D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001135199 -0.001614447 -0.000105729 2 6 -0.001315479 -0.000423331 -0.001258682 3 6 -0.000149276 0.001744497 -0.000779842 4 6 -0.000194992 0.001704156 0.000939400 5 6 0.000962021 -0.000185876 0.001438728 6 6 0.000292881 -0.002746473 -0.000050765 7 1 -0.000087960 -0.000072991 -0.000058827 8 1 -0.000154086 -0.000050887 -0.000153405 9 1 0.000066918 0.000012748 0.000119290 10 1 0.000197908 -0.000378374 -0.000025218 11 6 -0.001215464 -0.001392049 -0.001666311 12 6 -0.002610985 0.001345608 -0.002715326 13 6 -0.000327917 0.001726041 -0.000121704 14 6 0.000105369 0.001378606 -0.000017775 15 6 0.003362069 -0.000589968 0.002924966 16 6 0.002180127 0.000022394 0.001568870 17 1 -0.000244512 -0.000089786 -0.000275770 18 1 -0.000394154 -0.000076263 -0.000425429 19 1 0.000317207 -0.000422964 0.000454196 20 1 0.000247395 0.000283522 0.000072024 21 1 -0.000163098 -0.000049128 -0.000174643 22 1 -0.000191024 -0.000190841 0.000037145 23 1 -0.000136182 -0.000328680 -0.000096280 24 1 0.000232471 -0.000042194 0.000228528 25 1 -0.000339250 0.000414883 -0.000314761 26 1 -0.000067119 -0.000422696 -0.000148711 27 1 0.000283181 -0.000122075 0.000278040 28 1 0.000611870 0.000194980 0.000381282 29 1 -0.000148664 0.000112959 0.000053267 30 1 0.000015942 0.000258627 -0.000106559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362069 RMS 0.000962581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003679144 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36440 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174195 -0.540408 1.257987 2 6 0 1.349692 -1.578806 0.454451 3 6 0 0.723448 -0.992826 -0.817582 4 6 0 0.824105 0.536042 -0.717611 5 6 0 2.067340 1.292844 -0.523632 6 6 0 2.979416 0.454667 0.399417 7 1 0 1.483288 0.032334 1.908277 8 1 0 2.002235 -2.427585 0.180330 9 1 0 2.569318 1.488447 -1.492093 10 1 0 3.559861 1.125050 1.058293 11 6 0 -2.756816 1.033529 0.361159 12 6 0 -1.399719 1.690713 0.047835 13 6 0 -0.501613 0.706656 -0.574087 14 6 0 -0.844559 -0.737259 -0.949581 15 6 0 -1.963805 -1.380382 -0.146903 16 6 0 -2.613286 -0.413681 0.864232 17 1 0 -3.291065 1.634954 1.119818 18 1 0 -1.539203 2.585418 -0.589812 19 1 0 -2.743430 -1.738327 -0.849556 20 1 0 -2.010909 -0.411770 1.793723 21 1 0 0.561908 -1.992163 1.111428 22 1 0 2.864100 -1.077079 1.934523 23 1 0 3.715836 -0.098340 -0.212127 24 1 0 1.861039 2.286501 -0.079926 25 1 0 -0.930984 2.059239 0.987096 26 1 0 -3.387125 1.046836 -0.548438 27 1 0 -3.612038 -0.800682 1.141625 28 1 0 -1.600572 -2.280660 0.382150 29 1 0 -1.106137 -0.818344 -2.028136 30 1 0 1.146683 -1.460237 -1.717490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550402 0.000000 3 C 2.572418 1.534152 0.000000 4 C 2.623828 2.474379 1.535436 0.000000 5 C 2.558593 3.117378 2.667722 1.468337 0.000000 6 C 1.541330 2.606539 2.943759 2.428938 1.544812 7 H 1.108270 2.174220 3.009753 2.753821 2.800747 8 H 2.179989 1.105161 2.165562 3.313212 3.787003 9 H 3.440250 3.832045 3.165268 2.133698 1.108223 10 H 2.175706 3.544053 4.006188 3.314382 2.181344 11 C 5.253233 4.867896 4.196163 3.772828 4.911475 12 C 4.383518 4.291194 3.529612 2.620031 3.536293 13 C 3.474422 3.115855 2.109100 1.344334 2.635466 14 C 3.744994 2.737562 1.594172 2.111763 3.575179 15 C 4.449980 3.373464 2.796666 3.430864 4.851618 16 C 4.805318 4.150979 3.781230 3.901263 5.171717 17 H 5.883906 5.683976 5.174462 4.638790 5.615200 18 H 5.193696 5.174646 4.239729 3.130734 3.831746 19 H 5.482680 4.298781 3.546270 4.232903 5.695413 20 H 4.221215 3.801218 3.825342 3.904157 4.990788 21 H 2.174520 1.105932 2.178496 3.131445 3.966235 22 H 1.105299 2.176184 3.487632 3.714506 3.506264 23 H 2.175619 2.869625 3.181363 3.003342 2.179442 24 H 3.143166 3.935433 3.548554 2.132131 1.107605 25 H 4.058779 4.326727 3.912685 2.882098 3.443778 26 H 6.058944 5.507923 4.596680 4.245467 5.460067 27 H 5.793252 5.069166 4.761496 4.992288 6.277839 28 H 4.247873 3.033460 2.915294 3.875866 5.200380 29 H 4.651498 3.573882 2.200742 2.697715 4.097756 30 H 3.279532 2.184628 1.098834 2.255869 3.138847 6 7 8 9 10 6 C 0.000000 7 H 2.166431 0.000000 8 H 3.051271 3.050624 0.000000 9 H 2.194241 3.855158 4.295799 0.000000 10 H 1.104739 2.495727 3.977214 2.760019 0.000000 11 C 5.765493 4.623251 5.887324 5.657667 6.355689 12 C 4.563797 3.810931 5.343334 4.262105 5.092978 13 C 3.623364 3.249103 4.081894 3.299174 4.397191 14 C 4.226496 3.765434 3.498305 4.111282 5.186392 15 C 5.301067 4.254643 4.114996 5.530725 6.183897 16 C 5.678767 4.250986 5.081984 6.002478 6.364990 17 H 6.421136 5.097500 6.738389 6.417759 6.870150 18 H 5.092798 4.679117 6.185879 4.347114 5.554221 19 H 6.254608 5.348460 4.904801 6.249017 7.181245 20 H 5.253394 3.524169 4.771988 5.948604 5.825474 21 H 3.512589 2.362731 1.769485 4.787761 4.325223 22 H 2.171657 1.771476 2.375684 4.290748 2.470067 23 H 1.105494 3.081795 2.918190 2.338955 1.770587 24 H 2.199125 3.029342 4.723375 1.769962 2.351703 25 H 4.267464 3.284148 5.420907 4.327158 4.587534 26 H 6.463895 5.548476 6.453519 6.046877 7.130801 27 H 6.750854 5.219580 5.923762 7.098291 7.426407 28 H 5.334660 4.145985 3.611445 5.925110 6.219814 29 H 4.919889 4.787914 4.138714 4.372367 5.922361 30 H 3.392206 3.935385 2.295529 3.281681 4.495788 11 12 13 14 15 11 C 0.000000 12 C 1.540057 0.000000 13 C 2.463224 1.470289 0.000000 14 C 2.917269 2.682925 1.530848 0.000000 15 C 2.591131 3.128537 2.583838 1.520070 0.000000 16 C 1.538864 2.562757 2.789817 2.554019 1.542313 17 H 1.105757 2.174729 3.392948 3.986878 3.529653 18 H 2.189814 1.107496 2.146297 3.413524 4.012982 19 H 3.024763 3.790671 3.328598 2.148919 1.108900 20 H 2.167373 2.800377 3.022478 2.998671 2.169437 21 H 4.553202 4.306133 3.354945 2.792972 2.887369 22 H 6.206839 5.422215 4.561015 4.710381 5.266213 23 H 6.595833 5.425605 4.308817 4.663610 5.822904 24 H 4.805110 3.317201 2.884827 4.149660 5.299052 25 H 2.185759 1.112536 2.109771 3.402732 3.766121 26 H 1.106721 2.172534 2.905609 3.131861 2.842263 27 H 2.169069 3.506819 3.858818 3.469308 2.170950 28 H 3.510155 3.990477 3.323575 2.174200 1.105593 29 H 3.444257 3.269742 2.192107 1.112780 2.142550 30 H 5.077102 4.419165 2.952909 2.253315 3.485436 16 17 18 19 20 16 C 0.000000 17 H 2.172928 0.000000 18 H 3.501785 2.625878 0.000000 19 H 2.169952 3.944282 4.495820 0.000000 20 H 1.107617 2.506397 3.858352 3.046844 0.000000 21 H 3.554514 5.291639 5.316308 3.851642 3.095571 22 H 5.620265 6.775317 6.259012 6.295454 4.922212 23 H 6.427735 7.339962 5.912752 6.694624 6.075959 24 H 5.310556 5.329922 3.451229 6.163822 5.077716 25 H 2.993421 2.401586 1.770151 4.591270 2.814741 26 H 2.174298 1.771493 2.404946 2.874395 3.083378 27 H 1.106445 2.456791 4.331303 2.366106 1.772032 28 H 2.177981 4.328273 4.962579 1.765601 2.377743 29 H 3.286494 4.549967 3.720473 2.217239 3.948483 30 H 4.679523 6.109348 4.985275 3.995450 4.837178 21 22 23 24 25 21 H 0.000000 22 H 2.610547 0.000000 23 H 3.909683 2.508285 0.000000 24 H 4.627529 4.046950 3.024105 0.000000 25 H 4.319495 5.013658 5.261769 2.997595 0.000000 26 H 5.252193 7.053647 7.202541 5.412901 3.068461 27 H 4.340779 6.530348 7.484896 6.401363 3.923146 28 H 2.300303 4.877680 5.777532 5.749366 4.432722 29 H 3.743940 5.615371 5.202664 4.715900 4.171665 30 H 2.937292 4.053830 3.274359 4.150899 4.900837 26 27 28 29 30 26 H 0.000000 27 H 2.514004 0.000000 28 H 3.889729 2.610197 0.000000 29 H 3.297167 4.040697 2.862222 0.000000 30 H 5.311075 5.590615 3.553729 2.362991 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7061133 0.7160385 0.6190709 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0284413277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000009 -0.000304 -0.000046 Rot= 1.000000 0.000101 -0.000018 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200621527463E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.02D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.72D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.03D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.38D-06 Max=8.32D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.06D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032919 -0.001599384 -0.000122422 2 6 -0.001213890 -0.000430739 -0.001243907 3 6 -0.000120912 0.001656678 -0.000753858 4 6 -0.000193386 0.001613806 0.000898535 5 6 0.000853611 -0.000131449 0.001478482 6 6 0.000258447 -0.002601494 -0.000037329 7 1 -0.000077866 -0.000079778 -0.000051422 8 1 -0.000144228 -0.000050250 -0.000152395 9 1 0.000058664 0.000030149 0.000126013 10 1 0.000186303 -0.000362843 -0.000022178 11 6 -0.001162214 -0.001320078 -0.001611578 12 6 -0.002503292 0.001246823 -0.002667558 13 6 -0.000326917 0.001611528 -0.000155341 14 6 0.000099704 0.001270091 -0.000005670 15 6 0.003198204 -0.000501113 0.002827421 16 6 0.002098229 0.000095134 0.001535221 17 1 -0.000232739 -0.000083698 -0.000267796 18 1 -0.000374695 -0.000081354 -0.000413826 19 1 0.000304580 -0.000392265 0.000438820 20 1 0.000238491 0.000280517 0.000067113 21 1 -0.000152364 -0.000050475 -0.000170738 22 1 -0.000174049 -0.000189356 0.000027372 23 1 -0.000133039 -0.000305165 -0.000096103 24 1 0.000208942 -0.000043741 0.000237056 25 1 -0.000326680 0.000393771 -0.000311032 26 1 -0.000062410 -0.000406416 -0.000140507 27 1 0.000274687 -0.000108474 0.000273517 28 1 0.000577942 0.000193710 0.000363987 29 1 -0.000142246 0.000097512 0.000053467 30 1 0.000016043 0.000248353 -0.000103345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198204 RMS 0.000922275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003798094 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.53979 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171610 -0.544591 1.257644 2 6 0 1.346632 -1.579953 0.451209 3 6 0 0.723153 -0.988585 -0.819524 4 6 0 0.823584 0.540159 -0.715302 5 6 0 2.069436 1.292566 -0.519711 6 6 0 2.980039 0.448013 0.399337 7 1 0 1.480976 0.029750 1.906802 8 1 0 1.997905 -2.429182 0.175575 9 1 0 2.571028 1.489654 -1.488096 10 1 0 3.565682 1.114139 1.057838 11 6 0 -2.759790 1.030168 0.357000 12 6 0 -1.406162 1.693845 0.040887 13 6 0 -0.502449 0.710714 -0.574551 14 6 0 -0.844264 -0.734028 -0.949590 15 6 0 -1.955603 -1.381539 -0.139580 16 6 0 -2.607878 -0.413353 0.868205 17 1 0 -3.298269 1.632654 1.111750 18 1 0 -1.550752 2.583329 -0.602925 19 1 0 -2.734891 -1.750492 -0.836687 20 1 0 -2.003284 -0.403092 1.796203 21 1 0 0.557334 -1.993777 1.106168 22 1 0 2.858974 -1.083014 1.935281 23 1 0 3.711904 -0.107680 -0.215254 24 1 0 1.867176 2.285317 -0.072316 25 1 0 -0.940692 2.071489 0.977990 26 1 0 -3.389383 1.034411 -0.553183 27 1 0 -3.603865 -0.804048 1.150149 28 1 0 -1.582710 -2.275435 0.393790 29 1 0 -1.110490 -0.815500 -2.026662 30 1 0 1.147207 -1.452665 -1.720769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 C 2.570950 1.534016 0.000000 4 C 2.624189 2.475723 1.535580 0.000000 5 C 2.558237 3.117130 2.665711 1.468509 0.000000 6 C 1.541269 2.604488 2.939893 2.429240 1.545030 7 H 1.108264 2.174383 3.007350 2.751019 2.798027 8 H 2.180076 1.105134 2.165765 3.315068 3.786813 9 H 3.440462 3.831780 3.162800 2.133615 1.108245 10 H 2.175947 3.542642 4.003237 3.315505 2.181570 11 C 5.254497 4.866653 4.194099 3.772335 4.915171 12 C 4.392214 4.296975 3.531248 2.621942 3.543314 13 C 3.476108 3.117442 2.109438 1.344345 2.637452 14 C 3.742093 2.734566 1.593270 2.111909 3.575126 15 C 4.436959 3.360530 2.791499 3.427574 4.847296 16 C 4.797124 4.144031 3.778238 3.897642 5.168534 17 H 5.889080 5.686147 5.174219 4.639109 5.620461 18 H 5.205918 5.180632 4.239826 3.134429 3.844315 19 H 5.469385 4.283292 3.541026 4.233741 5.695808 20 H 4.211866 3.796835 3.823387 3.897251 4.982546 21 H 2.174620 1.105990 2.178577 3.132008 3.966105 22 H 1.105242 2.176372 3.487062 3.715251 3.506243 23 H 2.175505 2.864659 3.173920 3.002022 2.179699 24 H 3.141633 3.935145 3.547611 2.132626 1.107532 25 H 4.075353 4.340781 3.919628 2.885286 3.451188 26 H 6.057804 5.502140 4.590904 4.244957 5.465022 27 H 5.782299 5.059443 4.757808 4.988898 6.274597 28 H 4.223385 3.011318 2.906048 3.866252 5.186838 29 H 4.651047 3.572350 2.202132 2.701503 4.102045 30 H 3.277947 2.184825 1.098834 2.255448 3.135178 6 7 8 9 10 6 C 0.000000 7 H 2.166699 0.000000 8 H 3.048428 3.051346 0.000000 9 H 2.194245 3.852904 4.295760 0.000000 10 H 1.104683 2.498527 3.973844 2.759009 0.000000 11 C 5.769432 4.624588 5.885209 5.659782 6.364732 12 C 4.573767 3.819216 5.348380 4.265855 5.107786 13 C 3.625630 3.248815 4.083309 3.299632 4.401947 14 C 4.223993 3.761525 3.495349 4.110836 5.185857 15 C 5.291338 4.241402 4.102086 5.527444 6.176310 16 C 5.673324 4.241904 5.075091 5.999555 6.362549 17 H 6.428690 5.103194 6.739762 6.420926 6.883719 18 H 5.108050 4.691574 6.190662 4.355310 5.576248 19 H 6.246728 5.335684 4.887193 6.251052 7.175831 20 H 5.244915 3.512784 4.768752 5.940829 5.818982 21 H 3.511617 2.364063 1.769414 4.787428 4.325695 22 H 2.172055 1.771421 2.377009 4.291975 2.469175 23 H 1.105506 3.082053 2.912029 2.339488 1.770590 24 H 2.199229 3.025499 4.722822 1.770006 2.352409 25 H 4.282831 3.300888 5.434635 4.330391 4.607635 26 H 6.466892 5.548086 6.445963 6.050438 7.139655 27 H 6.743824 5.208008 5.913601 7.095823 7.422288 28 H 5.313744 4.121802 3.590552 5.913622 6.199686 29 H 4.920810 4.785633 4.137142 4.376913 5.924882 30 H 3.386252 3.932966 2.296386 3.276987 4.489784 11 12 13 14 15 11 C 0.000000 12 C 1.540359 0.000000 13 C 2.462809 1.470377 0.000000 14 C 2.913556 2.681668 1.531265 0.000000 15 C 2.590297 3.129288 2.584257 1.520020 0.000000 16 C 1.538883 2.562979 2.788890 2.552948 1.542231 17 H 1.105710 2.174985 3.392668 3.984024 3.529014 18 H 2.189872 1.107511 2.146259 3.409422 4.012327 19 H 3.026149 3.794617 3.333174 2.149515 1.108771 20 H 2.167450 2.799077 3.018866 2.998705 2.169537 21 H 4.550694 4.311461 3.355925 2.788832 2.870815 22 H 6.207014 5.430567 4.562443 4.707254 5.251125 23 H 6.595832 5.431915 4.308090 4.657277 5.809396 24 H 4.813370 3.328272 2.889072 4.151863 5.297547 25 H 2.186114 1.112402 2.110485 3.405259 3.768608 26 H 1.106724 2.172772 2.905103 3.124443 2.839649 27 H 2.169307 3.507111 3.858481 3.468314 2.171097 28 H 3.509114 3.988846 3.319900 2.173915 1.105704 29 H 3.436353 3.264811 2.192640 1.112474 2.143757 30 H 5.074073 4.418558 2.952184 2.253245 3.483195 16 17 18 19 20 16 C 0.000000 17 H 2.173039 0.000000 18 H 3.501691 2.626349 0.000000 19 H 2.170421 3.944550 4.498759 0.000000 20 H 1.107619 2.507932 3.857371 3.046777 0.000000 21 H 3.545834 5.293081 5.321177 3.830486 3.092442 22 H 5.610131 6.779727 6.271383 6.278587 4.911537 23 H 6.419265 7.343856 5.923459 6.681779 6.066021 24 H 5.309757 5.339458 3.471684 6.168553 5.069455 25 H 2.994328 2.401799 1.770154 4.595622 2.814627 26 H 2.174192 1.771496 2.404617 2.874790 3.083391 27 H 1.106401 2.456090 4.331611 2.366091 1.772007 28 H 2.177932 4.328021 4.960045 1.765548 2.376829 29 H 3.283922 4.541966 3.711185 2.220119 3.947336 30 H 4.677993 6.107750 4.981747 3.992616 4.836972 21 22 23 24 25 21 H 0.000000 22 H 2.610453 0.000000 23 H 3.905743 2.510690 0.000000 24 H 4.627652 4.044721 3.024879 0.000000 25 H 4.334386 5.030383 5.274396 3.005493 0.000000 26 H 5.244039 7.051092 7.200475 5.424704 3.068568 27 H 4.328160 6.516329 7.474605 6.400851 3.923116 28 H 2.273016 4.850424 5.753523 5.737546 4.432744 29 H 3.739599 5.614731 5.199778 4.722397 4.170307 30 H 2.938082 4.053823 3.263928 4.148285 4.905332 26 27 28 29 30 26 H 0.000000 27 H 2.515407 0.000000 28 H 3.887918 2.611920 0.000000 29 H 3.284305 4.038462 2.865831 0.000000 30 H 5.303721 5.588878 3.549754 2.365745 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7065049 0.7167114 0.6193172 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0919346801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000009 -0.000297 -0.000044 Rot= 1.000000 0.000099 -0.000018 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195458012984E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.70D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=5.01D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.37D-06 Max=8.26D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.92D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.04D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932704 -0.001583763 -0.000138569 2 6 -0.001112792 -0.000440240 -0.001227374 3 6 -0.000097603 0.001568620 -0.000724622 4 6 -0.000193818 0.001523188 0.000861552 5 6 0.000747006 -0.000080382 0.001513191 6 6 0.000224907 -0.002457207 -0.000025013 7 1 -0.000068206 -0.000086363 -0.000044307 8 1 -0.000134106 -0.000049438 -0.000151594 9 1 0.000050441 0.000046316 0.000132204 10 1 0.000174726 -0.000347035 -0.000019280 11 6 -0.001107210 -0.001247610 -0.001556251 12 6 -0.002395427 0.001156678 -0.002618000 13 6 -0.000326764 0.001502564 -0.000186400 14 6 0.000092478 0.001167271 0.000004916 15 6 0.003038704 -0.000420453 0.002729464 16 6 0.002017739 0.000163383 0.001496182 17 1 -0.000220872 -0.000077867 -0.000259401 18 1 -0.000355689 -0.000085656 -0.000402188 19 1 0.000292103 -0.000363773 0.000423729 20 1 0.000229546 0.000276945 0.000062036 21 1 -0.000141377 -0.000052471 -0.000166607 22 1 -0.000157337 -0.000187650 0.000017988 23 1 -0.000129593 -0.000281943 -0.000095734 24 1 0.000186007 -0.000045167 0.000244439 25 1 -0.000313896 0.000373736 -0.000307161 26 1 -0.000057843 -0.000389824 -0.000132298 27 1 0.000266094 -0.000095224 0.000268151 28 1 0.000545719 0.000192134 0.000347428 29 1 -0.000135936 0.000083202 0.000053425 30 1 0.000015702 0.000238032 -0.000099907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038704 RMS 0.000883022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.003930646 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.71517 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169182 -0.548917 1.257242 2 6 0 1.343712 -1.581180 0.447870 3 6 0 0.722903 -0.984395 -0.821469 4 6 0 0.823039 0.544212 -0.712987 5 6 0 2.071336 1.292411 -0.515527 6 6 0 2.980600 0.441456 0.399287 7 1 0 1.478875 0.026837 1.905485 8 1 0 1.993716 -2.430824 0.170631 9 1 0 2.572548 1.491426 -1.483737 10 1 0 3.571387 1.103260 1.057459 11 6 0 -2.762744 1.026857 0.352809 12 6 0 -1.412596 1.696880 0.033769 13 6 0 -0.503323 0.714662 -0.575118 14 6 0 -0.843977 -0.730929 -0.949573 15 6 0 -1.947467 -1.382539 -0.132200 16 6 0 -2.602448 -0.412830 0.872241 17 1 0 -3.305408 1.630442 1.103602 18 1 0 -1.562208 2.581021 -0.616252 19 1 0 -2.726359 -1.762306 -0.823715 20 1 0 -1.995604 -0.394149 1.798640 21 1 0 0.552925 -1.995535 1.100810 22 1 0 2.854155 -1.089151 1.935768 23 1 0 3.707912 -0.116687 -0.218504 24 1 0 1.872850 2.284042 -0.064142 25 1 0 -0.950411 2.083656 0.968613 26 1 0 -3.391601 1.021975 -0.557882 27 1 0 -3.595617 -0.807145 1.158869 28 1 0 -1.565083 -2.270008 0.405412 29 1 0 -1.114836 -0.812980 -2.025126 30 1 0 1.147740 -1.445094 -1.724081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549855 0.000000 3 C 2.569515 1.533877 0.000000 4 C 2.624659 2.477091 1.535720 0.000000 5 C 2.557884 3.116905 2.663779 1.468686 0.000000 6 C 1.541208 2.602464 2.936068 2.429564 1.545242 7 H 1.108258 2.174541 3.005056 2.748489 2.795351 8 H 2.180158 1.105107 2.165961 3.316943 3.786730 9 H 3.440736 3.831716 3.160613 2.133554 1.108265 10 H 2.176184 3.541236 4.000317 3.316690 2.181793 11 C 5.255945 4.865581 4.192112 3.771831 4.918623 12 C 4.401094 4.302836 3.532850 2.623805 3.550085 13 C 3.477996 3.119124 2.109766 1.344357 2.639358 14 C 3.739290 2.731622 1.592410 2.112084 3.575101 15 C 4.424056 3.347805 2.786483 3.424235 4.842837 16 C 4.789071 4.137308 3.775355 3.893949 5.165076 17 H 5.894433 5.688481 5.174028 4.639392 5.625408 18 H 5.218215 5.186583 4.239816 3.138049 3.856592 19 H 5.456100 4.267929 3.535896 4.234444 5.695977 20 H 4.202679 3.792711 3.821471 3.890185 4.973917 21 H 2.174733 1.106059 2.178636 3.132593 3.965944 22 H 1.105187 2.176550 3.486484 3.716075 3.506208 23 H 2.175394 2.859761 3.166507 3.000633 2.179946 24 H 3.139988 3.934728 3.546633 2.133099 1.107464 25 H 4.092140 4.354905 3.926489 2.888388 3.458279 26 H 6.056789 5.496467 4.585209 4.244467 5.469791 27 H 5.771418 5.049913 4.754237 4.985431 6.271052 28 H 4.199107 2.989544 2.897053 3.856653 5.173248 29 H 4.650639 3.570756 2.203510 2.705372 4.106489 30 H 3.276395 2.185017 1.098835 2.255012 3.131703 6 7 8 9 10 6 C 0.000000 7 H 2.166961 0.000000 8 H 3.045689 3.052029 0.000000 9 H 2.194247 3.850710 4.296048 0.000000 10 H 1.104628 2.501288 3.970549 2.757903 0.000000 11 C 5.773288 4.626248 5.883253 5.661632 6.373664 12 C 4.583652 3.827920 5.353470 4.269240 5.122541 13 C 3.627923 3.248939 4.084780 3.299990 4.406765 14 C 4.221528 3.757819 3.492421 4.110576 5.185352 15 C 5.281598 4.228276 4.089442 5.524207 6.168649 16 C 5.667797 4.232977 5.068460 5.996450 6.359959 17 H 6.436120 5.109200 6.741293 6.423707 6.897127 18 H 5.123101 4.704381 6.195351 4.363022 5.598115 19 H 6.238725 5.322928 4.869780 6.253065 7.170209 20 H 5.236318 3.501520 4.765830 5.932740 5.812312 21 H 3.510651 2.365348 1.769348 4.787239 4.326144 22 H 2.172446 1.771368 2.378266 4.293215 2.468302 23 H 1.105519 3.082294 2.906050 2.340062 1.770590 24 H 2.199318 3.021526 4.722255 1.770048 2.353140 25 H 4.298116 3.318081 5.448412 4.333128 4.627713 26 H 6.469785 5.547974 6.438493 6.053815 7.148367 27 H 6.736661 5.196482 5.903693 7.093170 7.417943 28 H 5.292949 4.097730 3.570159 5.902309 6.179597 29 H 4.921787 4.783548 4.135441 4.381802 5.927478 30 H 3.380406 3.930646 2.297232 3.272765 4.483876 11 12 13 14 15 11 C 0.000000 12 C 1.540655 0.000000 13 C 2.462418 1.470467 0.000000 14 C 2.909927 2.680400 1.531663 0.000000 15 C 2.589421 3.129928 2.584565 1.519995 0.000000 16 C 1.538897 2.563135 2.787905 2.551943 1.542153 17 H 1.105662 2.175245 3.392409 3.981236 3.528351 18 H 2.189930 1.107527 2.146212 3.405286 4.011551 19 H 3.027370 3.798318 3.337523 2.150103 1.108644 20 H 2.167531 2.797691 3.015144 2.998723 2.169648 21 H 4.548409 4.316918 3.357017 2.784715 2.854477 22 H 6.207480 5.439186 4.564094 4.704222 5.236234 23 H 6.595717 5.438040 4.307298 4.650963 5.795959 24 H 4.821109 3.338937 2.893138 4.153936 5.295589 25 H 2.186456 1.112270 2.111194 3.407734 3.770996 26 H 1.106727 2.173018 2.904632 3.117127 2.836973 27 H 2.169556 3.507360 3.858094 3.467399 2.171251 28 H 3.508059 3.987176 3.316176 2.173647 1.105823 29 H 3.428583 3.259924 2.193207 1.112165 2.144958 30 H 5.071085 4.417845 2.951384 2.253183 3.481136 16 17 18 19 20 16 C 0.000000 17 H 2.173164 0.000000 18 H 3.501551 2.626832 0.000000 19 H 2.170877 3.944692 4.501420 0.000000 20 H 1.107622 2.509509 3.856316 3.046737 0.000000 21 H 3.537454 5.294757 5.326064 3.809449 3.089725 22 H 5.600270 6.784461 6.283887 6.261791 4.901224 23 H 6.410778 7.347590 5.933801 6.668897 6.056067 24 H 5.308317 5.348380 3.491797 6.172731 5.060395 25 H 2.995156 2.402006 1.770159 4.599767 2.814408 26 H 2.174093 1.771495 2.404311 2.874967 3.083409 27 H 1.106356 2.455424 4.331914 2.366132 1.771981 28 H 2.177881 4.327784 4.957448 1.765525 2.375980 29 H 3.281440 4.534078 3.701933 2.222975 3.946183 30 H 4.676576 6.106164 4.978022 3.989978 4.836803 21 22 23 24 25 21 H 0.000000 22 H 2.610431 0.000000 23 H 3.901872 2.513061 0.000000 24 H 4.627537 4.042404 3.025687 0.000000 25 H 4.349401 5.047457 5.286845 3.012895 0.000000 26 H 5.236021 7.048732 7.198251 5.436086 3.068674 27 H 4.315790 6.502512 7.464277 6.399634 3.923015 28 H 2.246079 4.823492 5.729794 5.725315 4.432765 29 H 3.735150 5.614076 5.196884 4.728982 4.168934 30 H 2.938844 4.053770 3.253600 4.145798 4.909675 26 27 28 29 30 26 H 0.000000 27 H 2.516850 0.000000 28 H 3.886033 2.613567 0.000000 29 H 3.271624 4.036352 2.869350 0.000000 30 H 5.296420 5.587290 3.546072 2.368426 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7068898 0.7173830 0.6195542 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1550257914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000010 -0.000290 -0.000042 Rot= 1.000000 0.000096 -0.000019 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190514884644E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.08D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.69D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.99D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.36D-06 Max=8.20D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.01D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835017 -0.001567501 -0.000154144 2 6 -0.001012842 -0.000451114 -0.001209634 3 6 -0.000078188 0.001481052 -0.000693357 4 6 -0.000195792 0.001433084 0.000827831 5 6 0.000643090 -0.000032660 0.001542885 6 6 0.000192568 -0.002314218 -0.000013495 7 1 -0.000059000 -0.000092713 -0.000037510 8 1 -0.000123854 -0.000048492 -0.000150923 9 1 0.000042340 0.000061222 0.000137886 10 1 0.000163248 -0.000331036 -0.000016491 11 6 -0.001051392 -0.001174828 -0.001500391 12 6 -0.002288025 0.001073969 -0.002566864 13 6 -0.000327153 0.001398509 -0.000214762 14 6 0.000084269 0.001069533 0.000014289 15 6 0.002883628 -0.000347196 0.002631862 16 6 0.001938066 0.000227283 0.001452765 17 1 -0.000208982 -0.000072223 -0.000250633 18 1 -0.000337156 -0.000089289 -0.000390556 19 1 0.000279807 -0.000337280 0.000408946 20 1 0.000220502 0.000272857 0.000056899 21 1 -0.000130296 -0.000054914 -0.000162340 22 1 -0.000140989 -0.000185744 0.000009007 23 1 -0.000125853 -0.000259121 -0.000095136 24 1 0.000163803 -0.000046479 0.000250676 25 1 -0.000300991 0.000354690 -0.000303157 26 1 -0.000053498 -0.000372985 -0.000124109 27 1 0.000257360 -0.000082371 0.000262015 28 1 0.000515045 0.000190274 0.000331593 29 1 -0.000129742 0.000069926 0.000053189 30 1 0.000015044 0.000227768 -0.000096344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883628 RMS 0.000844902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.004075985 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 7.89056 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166921 -0.553389 1.256779 2 6 0 1.340944 -1.582494 0.444433 3 6 0 0.722693 -0.980267 -0.823411 4 6 0 0.822462 0.548191 -0.710660 5 6 0 2.073027 1.292381 -0.511076 6 6 0 2.981095 0.435011 0.399269 7 1 0 1.476990 0.023578 1.904331 8 1 0 1.989690 -2.432508 0.165485 9 1 0 2.573866 1.493768 -1.479008 10 1 0 3.576962 1.092435 1.057160 11 6 0 -2.765671 1.023608 0.348590 12 6 0 -1.419015 1.699824 0.026478 13 6 0 -0.504238 0.718495 -0.575788 14 6 0 -0.843704 -0.727963 -0.949530 15 6 0 -1.939403 -1.383385 -0.124765 16 6 0 -2.597001 -0.412108 0.876329 17 1 0 -3.312464 1.628325 1.095392 18 1 0 -1.573562 2.578501 -0.629794 19 1 0 -2.717843 -1.773786 -0.810641 20 1 0 -1.987879 -0.384947 1.801024 21 1 0 0.548702 -1.997459 1.095357 22 1 0 2.849666 -1.095492 1.935973 23 1 0 3.703870 -0.125330 -0.221875 24 1 0 1.878034 2.282673 -0.055401 25 1 0 -0.960126 2.095747 0.958959 26 1 0 -3.393781 1.009552 -0.562524 27 1 0 -3.587305 -0.809959 1.167764 28 1 0 -1.547687 -2.264379 0.417022 29 1 0 -1.119170 -0.810783 -2.023533 30 1 0 1.148271 -1.437530 -1.727424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549581 0.000000 3 C 2.568114 1.533734 0.000000 4 C 2.625236 2.478484 1.535855 0.000000 5 C 2.557537 3.116705 2.661932 1.468865 0.000000 6 C 1.541148 2.600473 2.932291 2.429907 1.545445 7 H 1.108251 2.174691 3.002873 2.746235 2.792726 8 H 2.180235 1.105082 2.166149 3.318828 3.786751 9 H 3.441073 3.831855 3.158717 2.133516 1.108282 10 H 2.176419 3.539839 3.997435 3.317930 2.182009 11 C 5.257584 4.864694 4.190201 3.771304 4.921815 12 C 4.410164 4.308791 3.534419 2.625614 3.556590 13 C 3.480098 3.120913 2.110087 1.344369 2.641179 14 C 3.736594 2.728743 1.591591 2.112282 3.575101 15 C 4.411287 3.335312 2.781612 3.420842 4.838238 16 C 4.781178 4.130830 3.772571 3.890172 5.161331 17 H 5.899965 5.690986 5.173882 4.639626 5.630019 18 H 5.230593 5.192513 4.239705 3.141596 3.868566 19 H 5.442841 4.252711 3.530882 4.235013 5.695924 20 H 4.193678 3.788868 3.819590 3.882953 4.964896 21 H 2.174863 1.106139 2.178674 3.133205 3.965758 22 H 1.105135 2.176719 3.485899 3.716977 3.506160 23 H 2.175285 2.854946 3.159142 2.999175 2.180182 24 H 3.138235 3.934186 3.545621 2.133547 1.107403 25 H 4.109141 4.369110 3.933267 2.891397 3.465028 26 H 6.055911 5.490928 4.579608 4.243997 5.474361 27 H 5.760631 5.040601 4.750776 4.981877 6.267192 28 H 4.175044 2.968148 2.888294 3.847054 5.159600 29 H 4.650278 3.569111 2.204876 2.709314 4.111076 30 H 3.274877 2.185200 1.098838 2.254562 3.128432 6 7 8 9 10 6 C 0.000000 7 H 2.167215 0.000000 8 H 3.043059 3.052672 0.000000 9 H 2.194248 3.848582 4.296658 0.000000 10 H 1.104575 2.504005 3.967335 2.756704 0.000000 11 C 5.777053 4.628236 5.881473 5.663199 6.382461 12 C 4.593441 3.837054 5.358616 4.272242 5.137219 13 C 3.630241 3.249488 4.086317 3.300240 4.411638 14 C 4.219105 3.754325 3.489535 4.110501 5.184876 15 C 5.271857 4.215272 4.077092 5.521012 6.160919 16 C 5.662187 4.224218 5.062119 5.993150 6.357215 17 H 6.443406 5.115513 6.742991 6.426082 6.910343 18 H 5.137939 4.717551 6.199955 4.370237 5.619796 19 H 6.230615 5.310200 4.852587 6.255063 7.164390 20 H 5.227614 3.490399 4.763250 5.924331 5.805467 21 H 3.509698 2.366590 1.769286 4.787202 4.326576 22 H 2.172826 1.771316 2.379454 4.294465 2.467448 23 H 1.105534 3.082519 2.900265 2.340677 1.770589 24 H 2.199392 3.017433 4.721673 1.770088 2.353894 25 H 4.313296 3.335738 5.462244 4.335339 4.647736 26 H 6.472572 5.548147 6.431138 6.056998 7.156921 27 H 6.729369 5.185017 5.894073 7.090317 7.413370 28 H 5.272275 4.073758 3.550291 5.891162 6.159546 29 H 4.922819 4.781665 4.133619 4.387024 5.930140 30 H 3.374681 3.928427 2.298059 3.269027 4.478077 11 12 13 14 15 11 C 0.000000 12 C 1.540944 0.000000 13 C 2.462041 1.470561 0.000000 14 C 2.906385 2.679128 1.532044 0.000000 15 C 2.588512 3.130472 2.584766 1.519991 0.000000 16 C 1.538908 2.563232 2.786856 2.550995 1.542078 17 H 1.105613 2.175509 3.392163 3.978515 3.527673 18 H 2.189989 1.107542 2.146157 3.401121 4.010665 19 H 3.028451 3.801801 3.341657 2.150683 1.108516 20 H 2.167615 2.796228 3.011314 2.998724 2.169768 21 H 4.546380 4.322536 3.358245 2.780643 2.838389 22 H 6.208251 5.448083 4.565980 4.701296 5.221562 23 H 6.595487 5.443971 4.306445 4.644682 5.782617 24 H 4.828297 3.349172 2.897012 4.155870 5.293167 25 H 2.186785 1.112140 2.111897 3.410165 3.773301 26 H 1.106728 2.173269 2.904195 3.109924 2.834254 27 H 2.169815 3.507567 3.857648 3.466555 2.171412 28 H 3.506997 3.985472 3.312400 2.173391 1.105950 29 H 3.420953 3.255088 2.193809 1.111856 2.146153 30 H 5.068133 4.417026 2.950507 2.253124 3.479249 16 17 18 19 20 16 C 0.000000 17 H 2.173302 0.000000 18 H 3.501368 2.627334 0.000000 19 H 2.171322 3.944731 4.503831 0.000000 20 H 1.107624 2.511117 3.855199 3.046722 0.000000 21 H 3.529414 5.296689 5.330999 3.788558 3.087459 22 H 5.590711 6.789522 6.296533 6.245088 4.891311 23 H 6.402287 7.351153 5.943769 6.656009 6.046117 24 H 5.306214 5.356657 3.511546 6.176353 5.050525 25 H 2.995918 2.402206 1.770167 4.603732 2.814106 26 H 2.173999 1.771490 2.404023 2.874966 3.083432 27 H 1.106309 2.454792 4.332209 2.366224 1.771953 28 H 2.177827 4.327559 4.954793 1.765532 2.375183 29 H 3.279043 4.526310 3.692726 2.225811 3.945026 30 H 4.675263 6.104581 4.974100 3.987530 4.836663 21 22 23 24 25 21 H 0.000000 22 H 2.610482 0.000000 23 H 3.898083 2.515391 0.000000 24 H 4.627191 4.040005 3.026528 0.000000 25 H 4.364573 5.064887 5.299095 3.019772 0.000000 26 H 5.228179 7.046583 7.195878 5.447022 3.068780 27 H 4.303714 6.488934 7.453928 6.397690 3.922856 28 H 2.219511 4.796897 5.706362 5.712655 4.432790 29 H 3.730612 5.613413 5.193990 4.735636 4.167550 30 H 2.939574 4.053667 3.243399 4.143444 4.913862 26 27 28 29 30 26 H 0.000000 27 H 2.518327 0.000000 28 H 3.884096 2.615147 0.000000 29 H 3.259145 4.034361 2.872781 0.000000 30 H 5.289182 5.585842 3.542670 2.371029 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7072623 0.7180533 0.6197814 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2175556478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000011 -0.000282 -0.000039 Rot= 1.000000 0.000093 -0.000020 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185785148751E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.68D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.13D-05 Max=4.98D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.14D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=2.97D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740286 -0.001550492 -0.000169141 2 6 -0.000914602 -0.000462771 -0.001191117 3 6 -0.000061793 0.001394591 -0.000661015 4 6 -0.000198863 0.001344154 0.000796812 5 6 0.000542633 0.000011707 0.001567597 6 6 0.000161689 -0.002173113 -0.000002522 7 1 -0.000050264 -0.000098795 -0.000031057 8 1 -0.000113587 -0.000047438 -0.000150322 9 1 0.000034438 0.000074849 0.000143080 10 1 0.000151931 -0.000314926 -0.000013781 11 6 -0.000995553 -0.001101976 -0.001444113 12 6 -0.002181653 0.000997706 -0.002514315 13 6 -0.000327794 0.001298943 -0.000240383 14 6 0.000075530 0.000976478 0.000022729 15 6 0.002733064 -0.000280651 0.002535254 16 6 0.001858791 0.000286893 0.001405857 17 1 -0.000197137 -0.000066718 -0.000241545 18 1 -0.000319119 -0.000092345 -0.000378957 19 1 0.000267725 -0.000312611 0.000394484 20 1 0.000211321 0.000268298 0.000051796 21 1 -0.000119244 -0.000057641 -0.000158006 22 1 -0.000125095 -0.000183656 0.000000445 23 1 -0.000121832 -0.000236792 -0.000094278 24 1 0.000142446 -0.000047687 0.000255772 25 1 -0.000288048 0.000336552 -0.000299020 26 1 -0.000049433 -0.000355976 -0.000115973 27 1 0.000248453 -0.000069968 0.000255183 28 1 0.000485792 0.000188148 0.000316465 29 1 -0.000123678 0.000057593 0.000052804 30 1 0.000014165 0.000217643 -0.000092731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733064 RMS 0.000807992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004233352 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06594 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164837 -0.558012 1.256251 2 6 0 1.338340 -1.583905 0.440895 3 6 0 0.722520 -0.976207 -0.825344 4 6 0 0.821850 0.552088 -0.708317 5 6 0 2.074499 1.292477 -0.506356 6 6 0 2.981523 0.428690 0.399282 7 1 0 1.475329 0.019957 1.903347 8 1 0 1.985846 -2.434233 0.160125 9 1 0 2.574971 1.496684 -1.473904 10 1 0 3.582392 1.081689 1.056944 11 6 0 -2.768565 1.020430 0.344347 12 6 0 -1.425410 1.702682 0.019015 13 6 0 -0.505197 0.722210 -0.576561 14 6 0 -0.843445 -0.725135 -0.949461 15 6 0 -1.931417 -1.384081 -0.117281 16 6 0 -2.591544 -0.411182 0.880458 17 1 0 -3.319421 1.626309 1.087136 18 1 0 -1.584803 2.575771 -0.643550 19 1 0 -2.709350 -1.784945 -0.797465 20 1 0 -1.980124 -0.375492 1.803348 21 1 0 0.544688 -1.999568 1.089809 22 1 0 2.845526 -1.102041 1.935886 23 1 0 3.699790 -0.133581 -0.225364 24 1 0 1.882708 2.281211 -0.046094 25 1 0 -0.969820 2.107767 0.949023 26 1 0 -3.395926 0.997169 -0.567096 27 1 0 -3.578941 -0.812474 1.176814 28 1 0 -1.530522 -2.258549 0.428626 29 1 0 -1.123491 -0.808912 -2.021883 30 1 0 1.148794 -1.429981 -1.730793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549308 0.000000 3 C 2.566749 1.533588 0.000000 4 C 2.625921 2.479902 1.535984 0.000000 5 C 2.557196 3.116534 2.660174 1.469045 0.000000 6 C 1.541088 2.598522 2.928573 2.430265 1.545639 7 H 1.108243 2.174834 3.000802 2.744264 2.790158 8 H 2.180306 1.105058 2.166329 3.320721 3.786875 9 H 3.441472 3.832198 3.157118 2.133499 1.108297 10 H 2.176650 3.538456 3.994597 3.319219 2.182219 11 C 5.259420 4.864006 4.188366 3.770746 4.924730 12 C 4.419430 4.314853 3.535957 2.627367 3.562814 13 C 3.482420 3.122822 2.110404 1.344380 2.642908 14 C 3.734013 2.725943 1.590814 2.112500 3.575122 15 C 4.398667 3.323071 2.776886 3.417390 4.833498 16 C 4.773461 4.124619 3.769885 3.886303 5.157292 17 H 5.905670 5.693667 5.173776 4.639799 5.634273 18 H 5.243056 5.198432 4.239497 3.145071 3.880226 19 H 5.429624 4.237659 3.525985 4.235451 5.695655 20 H 4.184893 3.785332 3.817743 3.875555 4.955484 21 H 2.175011 1.106232 2.178692 3.133851 3.965555 22 H 1.105084 2.176879 3.485309 3.717959 3.506101 23 H 2.175179 2.850225 3.151845 2.997652 2.180406 24 H 3.136381 3.933524 3.544578 2.133969 1.107347 25 H 4.126359 4.383405 3.939961 2.894305 3.471412 26 H 6.055185 5.485550 4.574112 4.243545 5.478726 27 H 5.749960 5.031534 4.747421 4.978224 6.263007 28 H 4.151200 2.947146 2.879764 3.837444 5.145887 29 H 4.649968 3.567422 2.206229 2.713324 4.115798 30 H 3.273393 2.185372 1.098844 2.254095 3.125373 6 7 8 9 10 6 C 0.000000 7 H 2.167463 0.000000 8 H 3.040542 3.053276 0.000000 9 H 2.194248 3.846526 4.297584 0.000000 10 H 1.104523 2.506669 3.964209 2.755415 0.000000 11 C 5.780716 4.630557 5.879885 5.664471 6.391103 12 C 4.603120 3.846629 5.363827 4.274843 5.151796 13 C 3.632580 3.250475 4.087925 3.300374 4.416554 14 C 4.216728 3.751051 3.486701 4.110606 5.184429 15 C 5.262124 4.202401 4.065061 5.517858 6.153122 16 C 5.656499 4.215641 5.056096 5.989645 6.354313 17 H 6.450529 5.122128 6.744865 6.428031 6.923333 18 H 5.152552 4.731097 6.204480 4.376944 5.641265 19 H 6.222413 5.297508 4.835641 6.257053 7.158383 20 H 5.218817 3.479444 4.761040 5.915599 5.798455 21 H 3.508765 2.367788 1.769232 4.787322 4.326994 22 H 2.173197 1.771265 2.380570 4.295724 2.466614 23 H 1.105549 3.082728 2.894686 2.341332 1.770587 24 H 2.199451 3.013229 4.721077 1.770127 2.354670 25 H 4.328352 3.353869 5.476138 4.336997 4.667667 26 H 6.475253 5.548617 6.423927 6.059985 7.165303 27 H 6.721958 5.173628 5.884777 7.087252 7.408570 28 H 5.251730 4.049880 3.530977 5.880176 6.139533 29 H 4.923904 4.779990 4.131682 4.392569 5.932864 30 H 3.369091 3.926311 2.298859 3.265783 4.472400 11 12 13 14 15 11 C 0.000000 12 C 1.541225 0.000000 13 C 2.461674 1.470655 0.000000 14 C 2.902933 2.677858 1.532408 0.000000 15 C 2.587583 3.130930 2.584860 1.520006 0.000000 16 C 1.538917 2.563274 2.785736 2.550102 1.542006 17 H 1.105563 2.175775 3.391923 3.975862 3.526985 18 H 2.190050 1.107557 2.146095 3.396936 4.009679 19 H 3.029417 3.805087 3.345582 2.151256 1.108388 20 H 2.167700 2.794703 3.007379 2.998708 2.169894 21 H 4.544639 4.328342 3.359632 2.776637 2.822584 22 H 6.209340 5.457267 4.568110 4.698489 5.207132 23 H 6.595144 5.449702 4.305535 4.638451 5.769395 24 H 4.834910 3.358955 2.900684 4.157655 5.290272 25 H 2.187103 1.112013 2.112594 3.412558 3.775536 26 H 1.106730 2.173525 2.903791 3.102852 2.831514 27 H 2.170080 3.507735 3.857133 3.465777 2.171578 28 H 3.505932 3.983741 3.308568 2.173146 1.106086 29 H 3.413473 3.250311 2.194442 1.111545 2.147341 30 H 5.065216 4.416099 2.949553 2.253065 3.477531 16 17 18 19 20 16 C 0.000000 17 H 2.173451 0.000000 18 H 3.501145 2.627861 0.000000 19 H 2.171757 3.944688 4.506011 0.000000 20 H 1.107626 2.512745 3.854030 3.046729 0.000000 21 H 3.521753 5.298899 5.336009 3.767841 3.085682 22 H 5.581482 6.794914 6.309328 6.228501 4.881837 23 H 6.393808 7.354536 5.953351 6.643145 6.036192 24 H 5.303434 5.364257 3.530914 6.179416 5.039839 25 H 2.996630 2.402395 1.770176 4.607537 2.813745 26 H 2.173912 1.771483 2.403746 2.874824 3.083456 27 H 1.106262 2.454192 4.332495 2.366361 1.771924 28 H 2.177771 4.327346 4.952087 1.765570 2.374427 29 H 3.276729 4.518673 3.683570 2.228630 3.943864 30 H 4.674046 6.102997 4.969980 3.985270 4.836551 21 22 23 24 25 21 H 0.000000 22 H 2.610606 0.000000 23 H 3.894388 2.517674 0.000000 24 H 4.626623 4.037531 3.027399 0.000000 25 H 4.379927 5.082680 5.311129 3.026097 0.000000 26 H 5.220556 7.044667 7.193369 5.457489 3.068882 27 H 4.291978 6.475632 7.443582 6.394998 3.922653 28 H 2.193337 4.770654 5.683252 5.699555 4.432823 29 H 3.726004 5.612749 5.191106 4.742344 4.166163 30 H 2.940267 4.053515 3.233350 4.141230 4.917886 26 27 28 29 30 26 H 0.000000 27 H 2.519826 0.000000 28 H 3.882125 2.616665 0.000000 29 H 3.246890 4.032481 2.876129 0.000000 30 H 5.282019 5.584529 3.539541 2.373549 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7076177 0.7187220 0.6199981 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2793403448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000012 -0.000274 -0.000037 Rot= 1.000000 0.000090 -0.000020 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181261509424E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.67D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.96D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.35D-06 Max=8.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.91D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.91D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648890 -0.001532631 -0.000183552 2 6 -0.000818561 -0.000474701 -0.001172159 3 6 -0.000047754 0.001309755 -0.000628304 4 6 -0.000202634 0.001256970 0.000768000 5 6 0.000446284 0.000052687 0.001587351 6 6 0.000132490 -0.002034445 0.000008098 7 1 -0.000042011 -0.000104570 -0.000024980 8 1 -0.000103397 -0.000046290 -0.000149741 9 1 0.000026798 0.000087183 0.000147799 10 1 0.000140833 -0.000298788 -0.000011127 11 6 -0.000940348 -0.001029361 -0.001387579 12 6 -0.002076793 0.000927073 -0.002460488 13 6 -0.000328435 0.001203613 -0.000263265 14 6 0.000066612 0.000887855 0.000030482 15 6 0.002587104 -0.000220221 0.002440152 16 6 0.001779636 0.000342222 0.001356244 17 1 -0.000185404 -0.000061320 -0.000232196 18 1 -0.000301606 -0.000094897 -0.000367404 19 1 0.000255883 -0.000289614 0.000380352 20 1 0.000201988 0.000263308 0.000046805 21 1 -0.000108305 -0.000060523 -0.000153655 22 1 -0.000109738 -0.000181386 -0.000007680 23 1 -0.000117551 -0.000215050 -0.000093141 24 1 0.000122039 -0.000048806 0.000259737 25 1 -0.000275142 0.000319250 -0.000294748 26 1 -0.000045690 -0.000338877 -0.000107929 27 1 0.000239360 -0.000058066 0.000247729 28 1 0.000457856 0.000185770 0.000302019 29 1 -0.000117758 0.000046141 0.000052307 30 1 0.000013132 0.000207718 -0.000089127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587104 RMS 0.000772361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004401641 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24133 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162938 -0.562789 1.255654 2 6 0 1.335914 -1.585417 0.437255 3 6 0 0.722380 -0.972224 -0.827263 4 6 0 0.821200 0.555893 -0.705954 5 6 0 2.075742 1.292700 -0.501364 6 6 0 2.981882 0.422509 0.399330 7 1 0 1.473894 0.015959 1.902534 8 1 0 1.982204 -2.435995 0.154540 9 1 0 2.575852 1.500176 -1.468419 10 1 0 3.587660 1.071046 1.056818 11 6 0 -2.771420 1.017334 0.340086 12 6 0 -1.431772 1.705458 0.011380 13 6 0 -0.506202 0.725803 -0.577437 14 6 0 -0.843203 -0.722448 -0.949367 15 6 0 -1.923515 -1.384630 -0.109749 16 6 0 -2.586084 -0.410048 0.884618 17 1 0 -3.326263 1.624402 1.078851 18 1 0 -1.595923 2.572834 -0.657520 19 1 0 -2.700890 -1.795792 -0.784190 20 1 0 -1.972356 -0.365793 1.805606 21 1 0 0.540901 -2.001882 1.084166 22 1 0 2.841755 -1.108799 1.935496 23 1 0 3.695683 -0.141413 -0.228966 24 1 0 1.886852 2.279653 -0.036226 25 1 0 -0.979478 2.119719 0.938802 26 1 0 -3.398039 0.984851 -0.571586 27 1 0 -3.570540 -0.814677 1.185995 28 1 0 -1.513592 -2.252522 0.440231 29 1 0 -1.127794 -0.807367 -2.020177 30 1 0 1.149301 -1.422453 -1.734187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549037 0.000000 3 C 2.565422 1.533439 0.000000 4 C 2.626713 2.481344 1.536106 0.000000 5 C 2.556865 3.116395 2.658511 1.469224 0.000000 6 C 1.541030 2.596617 2.924920 2.430636 1.545824 7 H 1.108235 2.174968 2.998845 2.742581 2.787654 8 H 2.180371 1.105035 2.166500 3.322616 3.787100 9 H 3.441933 3.832744 3.155820 2.133501 1.108310 10 H 2.176876 3.537092 3.991810 3.320550 2.182421 11 C 5.261459 4.863533 4.186608 3.770152 4.927357 12 C 4.428895 4.321032 3.537467 2.629059 3.568744 13 C 3.484969 3.124857 2.110716 1.344389 2.644541 14 C 3.731554 2.723231 1.590078 2.112733 3.575160 15 C 4.386211 3.311103 2.772303 3.413876 4.828614 16 C 4.765942 4.118700 3.767295 3.882337 5.152952 17 H 5.911547 5.696532 5.173707 4.639901 5.638152 18 H 5.255607 5.204350 4.239195 3.148472 3.891562 19 H 5.416465 4.222792 3.521207 4.235759 5.695173 20 H 4.176351 3.782131 3.815935 3.867996 4.945686 21 H 2.175178 1.106337 2.178691 3.134536 3.965340 22 H 1.105035 2.177028 3.484715 3.719019 3.506032 23 H 2.175078 2.845613 3.144637 2.996066 2.180617 24 H 3.134431 3.932746 3.543507 2.134362 1.107298 25 H 4.143794 4.397798 3.946570 2.897104 3.477414 26 H 6.054623 5.480360 4.568737 4.243116 5.482880 27 H 5.739431 5.022742 4.744174 4.974465 6.258492 28 H 4.127588 2.926554 2.871458 3.827817 5.132107 29 H 4.649710 3.565697 2.207570 2.717395 4.120645 30 H 3.271946 2.185531 1.098854 2.253612 3.122531 6 7 8 9 10 6 C 0.000000 7 H 2.167701 0.000000 8 H 3.038145 3.053841 0.000000 9 H 2.194246 3.844546 4.298820 0.000000 10 H 1.104472 2.509273 3.961178 2.754039 0.000000 11 C 5.784273 4.633216 5.878508 5.665435 6.399570 12 C 4.612678 3.856652 5.369112 4.277032 5.166248 13 C 3.634940 3.251910 4.089612 3.300388 4.421504 14 C 4.214402 3.748002 3.483931 4.110889 5.184009 15 C 5.252411 4.189668 4.053376 5.514743 6.145264 16 C 5.650742 4.207262 5.050419 5.985927 6.351252 17 H 6.457475 5.129040 6.746925 6.429539 6.936067 18 H 5.166926 4.745025 6.208930 4.383134 5.662496 19 H 6.214135 5.284861 4.818967 6.259040 7.152198 20 H 5.209942 3.468684 4.759233 5.906545 5.791284 21 H 3.507857 2.368942 1.769184 4.787602 4.327399 22 H 2.173556 1.771217 2.381613 4.296986 2.465801 23 H 1.105566 3.082921 2.889325 2.342025 1.770583 24 H 2.199496 3.008926 4.720468 1.770165 2.355467 25 H 4.343262 3.372480 5.490096 4.338078 4.687472 26 H 6.477831 5.549392 6.416889 6.062775 7.173501 27 H 6.714439 5.162335 5.875843 7.083967 7.403544 28 H 5.231323 4.026091 3.512246 5.869347 6.119564 29 H 4.925042 4.778526 4.129638 4.398429 5.935642 30 H 3.363648 3.924300 2.299627 3.263041 4.466860 11 12 13 14 15 11 C 0.000000 12 C 1.541499 0.000000 13 C 2.461311 1.470751 0.000000 14 C 2.899578 2.676598 1.532753 0.000000 15 C 2.586644 3.131314 2.584847 1.520038 0.000000 16 C 1.538923 2.563268 2.784541 2.549260 1.541938 17 H 1.105511 2.176042 3.391682 3.973281 3.526293 18 H 2.190113 1.107571 2.146026 3.392735 4.008602 19 H 3.030288 3.808194 3.349305 2.151825 1.108259 20 H 2.167786 2.793127 3.003345 2.998677 2.170023 21 H 4.543214 4.334361 3.361193 2.772716 2.807094 22 H 6.210758 5.466745 4.570494 4.695808 5.192967 23 H 6.594691 5.455227 4.304572 4.632286 5.756318 24 H 4.840926 3.368269 2.904147 4.159284 5.286896 25 H 2.187412 1.111887 2.113284 3.414918 3.777714 26 H 1.106730 2.173782 2.903422 3.095929 2.828773 27 H 2.170350 3.507867 3.856544 3.465060 2.171747 28 H 3.504871 3.981986 3.304679 2.172908 1.106233 29 H 3.406154 3.245599 2.195105 1.111233 2.148521 30 H 5.062334 4.415062 2.948520 2.253003 3.475979 16 17 18 19 20 16 C 0.000000 17 H 2.173609 0.000000 18 H 3.500885 2.628418 0.000000 19 H 2.172185 3.944584 4.507981 0.000000 20 H 1.107628 2.514381 3.852820 3.046753 0.000000 21 H 3.514511 5.301407 5.341116 3.747324 3.084433 22 H 5.572614 6.800637 6.322273 6.212051 4.872842 23 H 6.385361 7.357732 5.962541 6.630339 6.026317 24 H 5.299962 5.371156 3.549885 6.181916 5.028341 25 H 2.997305 2.402571 1.770186 4.611202 2.813348 26 H 2.173832 1.771474 2.403476 2.874577 3.083481 27 H 1.106213 2.453622 4.332770 2.366538 1.771894 28 H 2.177712 4.327141 4.949333 1.765641 2.373702 29 H 3.274494 4.511180 3.674471 2.231430 3.942701 30 H 4.672923 6.101408 4.965661 3.983196 4.836467 21 22 23 24 25 21 H 0.000000 22 H 2.610803 0.000000 23 H 3.890799 2.519906 0.000000 24 H 4.625842 4.034989 3.028297 0.000000 25 H 4.395484 5.100838 5.322925 3.031849 0.000000 26 H 5.213189 7.043001 7.190741 5.467467 3.068978 27 H 4.280627 6.462645 7.433263 6.391544 3.922421 28 H 2.167583 4.744783 5.660491 5.686004 4.432870 29 H 3.721338 5.612088 5.188243 4.749089 4.164779 30 H 2.940919 4.053314 3.223479 4.139160 4.921743 26 27 28 29 30 26 H 0.000000 27 H 2.521339 0.000000 28 H 3.880142 2.618128 0.000000 29 H 3.234884 4.030707 2.879396 0.000000 30 H 5.274946 5.583346 3.536680 2.375981 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7079516 0.7193882 0.6202033 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3401731895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000014 -0.000266 -0.000035 Rot= 1.000000 0.000087 -0.000021 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176936421195E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.66D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.95D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.34D-06 Max=8.02D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.05D-07 Max=1.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561159 -0.001513788 -0.000197359 2 6 -0.000725127 -0.000486486 -0.001152994 3 6 -0.000035594 0.001226980 -0.000595766 4 6 -0.000206765 0.001172014 0.000740984 5 6 0.000354597 0.000090230 0.001602177 6 6 0.000105143 -0.001898748 0.000018499 7 1 -0.000034251 -0.000110005 -0.000019308 8 1 -0.000093358 -0.000045058 -0.000149147 9 1 0.000019473 0.000098220 0.000152055 10 1 0.000130009 -0.000282699 -0.000008516 11 6 -0.000886304 -0.000957326 -0.001330998 12 6 -0.001973878 0.000861400 -0.002405479 13 6 -0.000328851 0.001112391 -0.000283439 14 6 0.000057769 0.000803529 0.000037760 15 6 0.002445835 -0.000165384 0.002346948 16 6 0.001700464 0.000393237 0.001304622 17 1 -0.000173852 -0.000056008 -0.000222653 18 1 -0.000284639 -0.000097002 -0.000355907 19 1 0.000244305 -0.000268154 0.000366556 20 1 0.000192504 0.000257924 0.000041990 21 1 -0.000097545 -0.000063457 -0.000149319 22 1 -0.000094994 -0.000178933 -0.000015354 23 1 -0.000113033 -0.000193978 -0.000091712 24 1 0.000102663 -0.000049850 0.000262589 25 1 -0.000262341 0.000302725 -0.000290333 26 1 -0.000042291 -0.000321775 -0.000100021 27 1 0.000230078 -0.000046711 0.000239734 28 1 0.000431144 0.000183148 0.000288227 29 1 -0.000111994 0.000035521 0.000051732 30 1 0.000011993 0.000198040 -0.000085569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445835 RMS 0.000738064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004579791 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41671 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161234 -0.567723 1.254987 2 6 0 1.333676 -1.587038 0.433511 3 6 0 0.722271 -0.968324 -0.829164 4 6 0 0.820506 0.559599 -0.703569 5 6 0 2.076749 1.293051 -0.496101 6 6 0 2.982171 0.416482 0.399416 7 1 0 1.472691 0.011572 1.901896 8 1 0 1.978784 -2.437792 0.148720 9 1 0 2.576503 1.504241 -1.462549 10 1 0 3.592754 1.060532 1.056788 11 6 0 -2.774233 1.014332 0.335814 12 6 0 -1.438094 1.708154 0.003576 13 6 0 -0.507255 0.729269 -0.578415 14 6 0 -0.842980 -0.719907 -0.949245 15 6 0 -1.915704 -1.385035 -0.102172 16 6 0 -2.580631 -0.408702 0.888799 17 1 0 -3.332972 1.622614 1.070555 18 1 0 -1.606909 2.569693 -0.671699 19 1 0 -2.692472 -1.806335 -0.770820 20 1 0 -1.964596 -0.355857 1.807794 21 1 0 0.537362 -2.004416 1.078431 22 1 0 2.838370 -1.115765 1.934794 23 1 0 3.691566 -0.148798 -0.232672 24 1 0 1.890449 2.278000 -0.025803 25 1 0 -0.989084 2.131602 0.928291 26 1 0 -3.400125 0.972628 -0.575982 27 1 0 -3.562120 -0.816557 1.195281 28 1 0 -1.496903 -2.246299 0.451838 29 1 0 -1.132076 -0.806151 -2.018417 30 1 0 1.149789 -1.414952 -1.737604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548767 0.000000 3 C 2.564134 1.533288 0.000000 4 C 2.627612 2.482810 1.536221 0.000000 5 C 2.556546 3.116288 2.656946 1.469401 0.000000 6 C 1.540973 2.594762 2.921343 2.431019 1.545999 7 H 1.108226 2.175094 2.997001 2.741190 2.785222 8 H 2.180430 1.105013 2.166661 3.324509 3.787424 9 H 3.442453 3.833493 3.154827 2.133524 1.108321 10 H 2.177096 3.535751 3.989079 3.321919 2.182613 11 C 5.263707 4.863290 4.184930 3.769516 4.929685 12 C 4.438559 4.327337 3.538950 2.630686 3.574369 13 C 3.487748 3.127028 2.111027 1.344396 2.646073 14 C 3.729222 2.720618 1.589383 2.112979 3.575214 15 C 4.373935 3.299430 2.767865 3.410297 4.823589 16 C 4.758641 4.113097 3.764802 3.878270 5.148311 17 H 5.917591 5.699587 5.173672 4.639924 5.641640 18 H 5.268245 5.210274 4.238802 3.151800 3.902562 19 H 5.403380 4.208131 3.516551 4.235939 5.694482 20 H 4.168087 3.779293 3.814173 3.860284 4.935514 21 H 2.175367 1.106455 2.178669 3.135262 3.965117 22 H 1.104989 2.177166 3.484119 3.720159 3.505954 23 H 2.174981 2.841123 3.137537 2.994420 2.180815 24 H 3.132394 3.931856 3.542408 2.134724 1.107255 25 H 4.161441 4.412291 3.953091 2.899789 3.483016 26 H 6.054241 5.475384 4.563501 4.242711 5.486821 27 H 5.729072 5.014255 4.741035 4.970598 6.253644 28 H 4.104221 2.906396 2.863376 3.818169 5.118259 29 H 4.649507 3.563941 2.208897 2.721521 4.125610 30 H 3.270538 2.185673 1.098868 2.253111 3.119914 6 7 8 9 10 6 C 0.000000 7 H 2.167932 0.000000 8 H 3.035871 3.054365 0.000000 9 H 2.194242 3.842649 4.300358 0.000000 10 H 1.104423 2.511810 3.958253 2.752581 0.000000 11 C 5.787716 4.636217 5.877358 5.666083 6.407844 12 C 4.622105 3.867128 5.374476 4.278796 5.180551 13 C 3.637318 3.253801 4.091381 3.300278 4.426477 14 C 4.212130 3.745183 3.481236 4.111347 5.183615 15 C 5.242731 4.177083 4.042064 5.511666 6.137353 16 C 5.644926 4.199097 5.045116 5.981991 6.348035 17 H 6.464225 5.136242 6.749180 6.430593 6.948511 18 H 5.181049 4.759340 6.213308 4.388801 5.683461 19 H 6.205798 5.272265 4.802595 6.261029 7.145848 20 H 5.201013 3.458150 4.757859 5.897176 5.783970 21 H 3.506979 2.370051 1.769146 4.788042 4.327794 22 H 2.173901 1.771172 2.382584 4.298250 2.465008 23 H 1.105584 3.083099 2.884195 2.342755 1.770579 24 H 2.199527 3.004537 4.719848 1.770201 2.356284 25 H 4.358006 3.391574 5.504120 4.338561 4.707116 26 H 6.480308 5.550481 6.410056 6.065368 7.181505 27 H 6.706827 5.151157 5.867308 7.080456 7.398301 28 H 5.211070 4.002392 3.494131 5.858674 6.099648 29 H 4.926233 4.777273 4.127492 4.404595 5.938469 30 H 3.358367 3.922396 2.300359 3.260806 4.461471 11 12 13 14 15 11 C 0.000000 12 C 1.541765 0.000000 13 C 2.460948 1.470846 0.000000 14 C 2.896325 2.675352 1.533082 0.000000 15 C 2.585703 3.131630 2.584728 1.520087 0.000000 16 C 1.538928 2.563218 2.783268 2.548467 1.541874 17 H 1.105460 2.176309 3.391436 3.970776 3.525604 18 H 2.190177 1.107585 2.145950 3.388524 4.007442 19 H 3.031086 3.811139 3.352831 2.152389 1.108130 20 H 2.167869 2.791514 2.999223 2.998636 2.170154 21 H 4.542134 4.340612 3.362945 2.768894 2.791951 22 H 6.212517 5.476520 4.573137 4.693263 5.179088 23 H 6.594134 5.460540 4.303561 4.626202 5.743413 24 H 4.846328 3.377098 2.907393 4.160749 5.283036 25 H 2.187711 1.111763 2.113968 3.417250 3.779843 26 H 1.106730 2.174040 2.903088 3.089173 2.826052 27 H 2.170623 3.507964 3.855876 3.464398 2.171920 28 H 3.503819 3.980213 3.300732 2.172676 1.106390 29 H 3.399006 3.240961 2.195797 1.110921 2.149692 30 H 5.059489 4.413914 2.947405 2.252937 3.474591 16 17 18 19 20 16 C 0.000000 17 H 2.173774 0.000000 18 H 3.500589 2.629011 0.000000 19 H 2.172607 3.944438 4.509755 0.000000 20 H 1.107630 2.516013 3.851581 3.046792 0.000000 21 H 3.507726 5.304233 5.346338 3.727035 3.083749 22 H 5.564136 6.806694 6.335371 6.195760 4.864367 23 H 6.376966 7.360735 5.971330 6.617625 6.016522 24 H 5.295793 5.377329 3.568443 6.183851 5.016040 25 H 2.997954 2.402731 1.770198 4.614743 2.812935 26 H 2.173758 1.771462 2.403206 2.874259 3.083505 27 H 1.106163 2.453084 4.333031 2.366750 1.771863 28 H 2.177651 4.326944 4.946536 1.765742 2.372999 29 H 3.272336 4.503842 3.665439 2.234211 3.941541 30 H 4.671891 6.099812 4.961143 3.981308 4.836416 21 22 23 24 25 21 H 0.000000 22 H 2.611072 0.000000 23 H 3.887327 2.522079 0.000000 24 H 4.624854 4.032387 3.029218 0.000000 25 H 4.411261 5.119360 5.334467 3.037012 0.000000 26 H 5.206118 7.041604 7.188013 5.476940 3.069068 27 H 4.269709 6.450013 7.422998 6.387319 3.922173 28 H 2.142279 4.719307 5.638109 5.672000 4.432934 29 H 3.716629 5.611433 5.185414 4.755856 4.163404 30 H 2.941528 4.053064 3.213813 4.137238 4.925426 26 27 28 29 30 26 H 0.000000 27 H 2.522855 0.000000 28 H 3.878164 2.619540 0.000000 29 H 3.223153 4.029030 2.882584 0.000000 30 H 5.267980 5.582291 3.534087 2.378319 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7082605 0.7200505 0.6203960 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3998277964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000016 -0.000257 -0.000032 Rot= 1.000000 0.000084 -0.000022 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.172802164103E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.65D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.93D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.33D-06 Max=7.96D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=2.76D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477380 -0.001493822 -0.000210533 2 6 -0.000634641 -0.000497762 -0.001133787 3 6 -0.000024961 0.001146634 -0.000563778 4 6 -0.000210971 0.001089683 0.000715416 5 6 0.000268020 0.000124285 0.001612114 6 6 0.000079788 -0.001766519 0.000028762 7 1 -0.000026990 -0.000115063 -0.000014065 8 1 -0.000083529 -0.000043742 -0.000148513 9 1 0.000012500 0.000107960 0.000155851 10 1 0.000119507 -0.000266733 -0.000005939 11 6 -0.000833841 -0.000886238 -0.001274600 12 6 -0.001873272 0.000800143 -0.002349368 13 6 -0.000328863 0.001025224 -0.000300940 14 6 0.000049184 0.000723446 0.000044744 15 6 0.002309315 -0.000115672 0.002255917 16 6 0.001621252 0.000439894 0.001251609 17 1 -0.000162542 -0.000050775 -0.000212987 18 1 -0.000268243 -0.000098704 -0.000344469 19 1 0.000233004 -0.000248111 0.000353091 20 1 0.000182891 0.000252181 0.000037403 21 1 -0.000087009 -0.000066363 -0.000145021 22 1 -0.000080925 -0.000176290 -0.000022560 23 1 -0.000108307 -0.000173654 -0.000089987 24 1 0.000084388 -0.000050832 0.000264346 25 1 -0.000249709 0.000286921 -0.000285764 26 1 -0.000039245 -0.000304759 -0.000092294 27 1 0.000220619 -0.000035950 0.000231279 28 1 0.000405575 0.000180283 0.000275053 29 1 -0.000106395 0.000025697 0.000051107 30 1 0.000010782 0.000188640 -0.000082086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349368 RMS 0.000705139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004766729 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.59209 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159732 -0.572814 1.254245 2 6 0 1.331640 -1.588772 0.429659 3 6 0 0.722191 -0.964516 -0.831046 4 6 0 0.819768 0.563199 -0.701158 5 6 0 2.077514 1.293527 -0.490568 6 6 0 2.982390 0.410622 0.399542 7 1 0 1.471722 0.006783 1.901433 8 1 0 1.975603 -2.439622 0.142655 9 1 0 2.576917 1.508873 -1.456290 10 1 0 3.597659 1.050172 1.056860 11 6 0 -2.777000 1.011433 0.331536 12 6 0 -1.444369 1.710770 -0.004395 13 6 0 -0.508357 0.732604 -0.579493 14 6 0 -0.842776 -0.717517 -0.949094 15 6 0 -1.907993 -1.385298 -0.094553 16 6 0 -2.575198 -0.407142 0.892990 17 1 0 -3.339533 1.620953 1.062267 18 1 0 -1.617752 2.566350 -0.686082 19 1 0 -2.684104 -1.816579 -0.757360 20 1 0 -1.956865 -0.345697 1.809909 21 1 0 0.534089 -2.007184 1.072603 22 1 0 2.835385 -1.122941 1.933773 23 1 0 3.687451 -0.155711 -0.236473 24 1 0 1.893487 2.276251 -0.014836 25 1 0 -0.998622 2.143416 0.917492 26 1 0 -3.402190 0.960525 -0.580272 27 1 0 -3.553701 -0.818103 1.204649 28 1 0 -1.480465 -2.239885 0.463452 29 1 0 -1.136335 -0.805265 -2.016603 30 1 0 1.150250 -1.407483 -1.741043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548499 0.000000 3 C 2.562887 1.533134 0.000000 4 C 2.628618 2.484299 1.536328 0.000000 5 C 2.556239 3.116215 2.655482 1.469576 0.000000 6 C 1.540919 2.592963 2.917850 2.431410 1.546162 7 H 1.108217 2.175210 2.995273 2.740096 2.782870 8 H 2.180483 1.104992 2.166812 3.326396 3.787843 9 H 3.443032 3.834440 3.154139 2.133564 1.108331 10 H 2.177310 3.534438 3.986411 3.323319 2.182795 11 C 5.266171 4.863293 4.183337 3.768834 4.931708 12 C 4.448424 4.333775 3.540408 2.632245 3.579681 13 C 3.490760 3.129339 2.111336 1.344401 2.647503 14 C 3.727022 2.718111 1.588731 2.113234 3.575282 15 C 4.361855 3.288073 2.763575 3.406654 4.818423 16 C 4.751580 4.107835 3.762411 3.874102 5.143369 17 H 5.923799 5.702840 5.173673 4.639860 5.644724 18 H 5.280966 5.216209 4.238321 3.155051 3.913221 19 H 5.390385 4.193698 3.512020 4.235991 5.693588 20 H 4.160134 3.776849 3.812469 3.852433 4.924984 21 H 2.175575 1.106586 2.178628 3.136034 3.964891 22 H 1.104946 2.177294 3.483520 3.721377 3.505869 23 H 2.174889 2.836766 3.130567 2.992720 2.180998 24 H 3.130276 3.930859 3.541285 2.135055 1.107219 25 H 4.179295 4.426887 3.959523 2.902353 3.488203 26 H 6.054053 5.470650 4.558419 4.242335 5.490546 27 H 5.718911 5.006105 4.738010 4.966621 6.248466 28 H 4.081117 2.886698 2.855519 3.808500 5.104349 29 H 4.649359 3.562159 2.210209 2.725698 4.130682 30 H 3.269170 2.185798 1.098885 2.252591 3.117525 6 7 8 9 10 6 C 0.000000 7 H 2.168152 0.000000 8 H 3.033727 3.054848 0.000000 9 H 2.194237 3.840838 4.302188 0.000000 10 H 1.104377 2.514273 3.955439 2.751045 0.000000 11 C 5.791043 4.639562 5.876453 5.666410 6.415907 12 C 4.631387 3.878058 5.379925 4.280129 5.194679 13 C 3.639711 3.256152 4.093235 3.300042 4.431463 14 C 4.209919 3.742595 3.478624 4.111978 5.183246 15 C 5.233098 4.164652 4.031153 5.508627 6.129394 16 C 5.639062 4.191164 5.040215 5.977836 6.344665 17 H 6.470767 5.143726 6.751640 6.431180 6.960636 18 H 5.194907 4.774041 6.217618 4.393942 5.704135 19 H 6.197419 5.259726 4.786552 6.263025 7.139341 20 H 5.192052 3.447873 4.756949 5.887501 5.776527 21 H 3.506134 2.371113 1.769116 4.788643 4.328179 22 H 2.174234 1.771129 2.383480 4.299510 2.464236 23 H 1.105603 3.083262 2.879307 2.343519 1.770573 24 H 2.199544 3.000076 4.719217 1.770236 2.357117 25 H 4.372563 3.411149 5.518209 4.338429 4.726564 26 H 6.482692 5.551891 6.403458 6.067768 7.189306 27 H 6.699138 5.140118 5.859212 7.076714 7.392850 28 H 5.190988 3.978784 3.476668 5.848158 6.079799 29 H 4.927477 4.776232 4.125248 4.411057 5.941340 30 H 3.353259 3.920603 2.301051 3.259079 4.456247 11 12 13 14 15 11 C 0.000000 12 C 1.542021 0.000000 13 C 2.460582 1.470941 0.000000 14 C 2.893182 2.674126 1.533392 0.000000 15 C 2.584771 3.131886 2.584503 1.520151 0.000000 16 C 1.538932 2.563129 2.781917 2.547723 1.541814 17 H 1.105408 2.176576 3.391181 3.968352 3.524923 18 H 2.190244 1.107599 2.145867 3.384309 4.006204 19 H 3.031828 3.813934 3.356165 2.152948 1.108000 20 H 2.167951 2.789876 2.995021 2.998590 2.170284 21 H 4.541425 4.347114 3.364900 2.765187 2.777186 22 H 6.214626 5.486593 4.576042 4.690859 5.165518 23 H 6.593481 5.465637 4.302507 4.620218 5.730709 24 H 4.851102 3.385433 2.910419 4.162046 5.278688 25 H 2.188003 1.111642 2.114643 3.419557 3.781932 26 H 1.106729 2.174297 2.902795 3.082605 2.823372 27 H 2.170896 3.508029 3.855123 3.463790 2.172093 28 H 3.502781 3.978425 3.296729 2.172450 1.106558 29 H 3.392040 3.236403 2.196516 1.110609 2.150853 30 H 5.056682 4.412652 2.946209 2.252863 3.473366 16 17 18 19 20 16 C 0.000000 17 H 2.173944 0.000000 18 H 3.500261 2.629644 0.000000 19 H 2.173023 3.944270 4.511348 0.000000 20 H 1.107633 2.517629 3.850323 3.046841 0.000000 21 H 3.501437 5.307394 5.351692 3.707001 3.083668 22 H 5.556078 6.813083 6.348617 6.179651 4.856450 23 H 6.368648 7.363544 5.979712 6.605037 6.006836 24 H 5.290926 5.382757 3.586577 6.185220 5.002951 25 H 2.998589 2.402871 1.770210 4.618175 2.812529 26 H 2.173690 1.771448 2.402933 2.873903 3.083528 27 H 1.106113 2.452577 4.333276 2.366988 1.771833 28 H 2.177588 4.326753 4.943701 1.765875 2.372309 29 H 3.270254 4.496673 3.656480 2.236971 3.940389 30 H 4.670950 6.098207 4.956424 3.979605 4.836405 21 22 23 24 25 21 H 0.000000 22 H 2.611410 0.000000 23 H 3.883983 2.524187 0.000000 24 H 4.623668 4.029734 3.030160 0.000000 25 H 4.427272 5.138241 5.345737 3.041575 0.000000 26 H 5.199383 7.040497 7.185206 5.485895 3.069147 27 H 4.259269 6.437776 7.412818 6.382321 3.921922 28 H 2.117462 4.694249 5.616141 5.657544 4.433019 29 H 3.711889 5.610789 5.182634 4.762629 4.162043 30 H 2.942091 4.052766 3.204380 4.135467 4.928929 26 27 28 29 30 26 H 0.000000 27 H 2.524364 0.000000 28 H 3.876211 2.620905 0.000000 29 H 3.211722 4.027442 2.885695 0.000000 30 H 5.261137 5.581364 3.531764 2.380561 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085415 0.7207073 0.6205752 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4580619747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000018 -0.000247 -0.000030 Rot= 1.000000 0.000081 -0.000022 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168850933505E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.64D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.92D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.90D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397777 -0.001472594 -0.000223041 2 6 -0.000547389 -0.000508223 -0.001114625 3 6 -0.000015615 0.001069010 -0.000532598 4 6 -0.000215014 0.001010310 0.000691029 5 6 0.000186901 0.000154806 0.001617199 6 6 0.000056522 -0.001638224 0.000038924 7 1 -0.000020229 -0.000119710 -0.000009276 8 1 -0.000073955 -0.000042341 -0.000147821 9 1 0.000005909 0.000116408 0.000159185 10 1 0.000109371 -0.000250965 -0.000003396 11 6 -0.000783287 -0.000816468 -0.001218641 12 6 -0.001775285 0.000742858 -0.002292203 13 6 -0.000328324 0.000942112 -0.000315815 14 6 0.000040988 0.000647594 0.000051581 15 6 0.002177565 -0.000070681 0.002167221 16 6 0.001542081 0.000482151 0.001197752 17 1 -0.000151535 -0.000045626 -0.000203268 18 1 -0.000252437 -0.000100037 -0.000333091 19 1 0.000221989 -0.000229373 0.000339947 20 1 0.000173185 0.000246111 0.000033081 21 1 -0.000076726 -0.000069176 -0.000140774 22 1 -0.000067587 -0.000173442 -0.000029281 23 1 -0.000103405 -0.000154150 -0.000087968 24 1 0.000067268 -0.000051764 0.000265034 25 1 -0.000237300 0.000271793 -0.000281029 26 1 -0.000036545 -0.000287918 -0.000084794 27 1 0.000211005 -0.000025822 0.000222451 28 1 0.000381077 0.000177174 0.000262456 29 1 -0.000100972 0.000016643 0.000050455 30 1 0.000009520 0.000179543 -0.000078694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292203 RMS 0.000673606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.004961457 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.76747 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158439 -0.578062 1.253425 2 6 0 1.329815 -1.590622 0.425698 3 6 0 0.722139 -0.960804 -0.832904 4 6 0 0.818983 0.566687 -0.698722 5 6 0 2.078033 1.294128 -0.484768 6 6 0 2.982541 0.404942 0.399711 7 1 0 1.470988 0.001585 1.901145 8 1 0 1.972681 -2.441479 0.136338 9 1 0 2.577090 1.514064 -1.449642 10 1 0 3.602361 1.039992 1.057042 11 6 0 -2.779718 1.008649 0.327260 12 6 0 -1.450588 1.713309 -0.012528 13 6 0 -0.509507 0.735801 -0.580671 14 6 0 -0.842593 -0.715281 -0.948912 15 6 0 -1.900390 -1.385421 -0.086896 16 6 0 -2.569797 -0.405367 0.897182 17 1 0 -3.345934 1.619432 1.054003 18 1 0 -1.628441 2.562807 -0.700660 19 1 0 -2.675796 -1.826529 -0.743815 20 1 0 -1.949188 -0.335325 1.811948 21 1 0 0.531101 -2.010197 1.066684 22 1 0 2.832814 -1.130321 1.932427 23 1 0 3.683356 -0.162130 -0.240359 24 1 0 1.895955 2.274405 -0.003340 25 1 0 -1.008078 2.155156 0.906405 26 1 0 -3.404240 0.948570 -0.584446 27 1 0 -3.545304 -0.819305 1.214071 28 1 0 -1.464291 -2.233287 0.475073 29 1 0 -1.140566 -0.804711 -2.014734 30 1 0 1.150681 -1.400052 -1.744503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548233 0.000000 3 C 2.561683 1.532978 0.000000 4 C 2.629728 2.485810 1.536428 0.000000 5 C 2.555949 3.116177 2.654122 1.469746 0.000000 6 C 1.540866 2.591226 2.914450 2.431810 1.546315 7 H 1.108207 2.175316 2.993659 2.739300 2.780603 8 H 2.180531 1.104972 2.166953 3.328274 3.788355 9 H 3.443665 3.835579 3.153756 2.133622 1.108338 10 H 2.177516 3.533155 3.983812 3.324744 2.182966 11 C 5.268855 4.863555 4.181833 3.768105 4.933420 12 C 4.458485 4.340350 3.541841 2.633734 3.584673 13 C 3.494006 3.131793 2.111644 1.344403 2.648827 14 C 3.724958 2.715719 1.588120 2.113497 3.575361 15 C 4.349987 3.277055 2.759436 3.402946 4.813121 16 C 4.744782 4.102939 3.760127 3.869836 5.138131 17 H 5.930166 5.706298 5.173708 4.639703 5.647393 18 H 5.293767 5.222158 4.237753 3.158225 3.923532 19 H 5.377497 4.179514 3.507618 4.235917 5.692495 20 H 4.152526 3.774828 3.810834 3.844458 4.914115 21 H 2.175802 1.106730 2.178568 3.136856 3.964664 22 H 1.104905 2.177410 3.482921 3.722673 3.505778 23 H 2.174802 2.832556 3.123747 2.990971 2.181166 24 H 3.128085 3.929760 3.540140 2.135352 1.107189 25 H 4.197349 4.441585 3.965861 2.904793 3.492966 26 H 6.054071 5.466184 4.553510 4.241993 5.494057 27 H 5.708978 4.998325 4.735103 4.962534 6.242961 28 H 4.058298 2.867488 2.847893 3.798814 5.090384 29 H 4.649265 3.560357 2.211505 2.729917 4.135855 30 H 3.267846 2.185904 1.098908 2.252053 3.115369 6 7 8 9 10 6 C 0.000000 7 H 2.168363 0.000000 8 H 3.031715 3.055291 0.000000 9 H 2.194231 3.839119 4.304296 0.000000 10 H 1.104332 2.516655 3.952745 2.749435 0.000000 11 C 5.794251 4.643253 5.875809 5.666411 6.423745 12 C 4.640517 3.889441 5.385461 4.281026 5.208611 13 C 3.642117 3.258963 4.095176 3.299679 4.436451 14 C 4.207771 3.740238 3.476103 4.112777 5.182900 15 C 5.223524 4.152383 4.020668 5.505625 6.121396 16 C 5.633164 4.183479 5.035747 5.973462 6.341148 17 H 6.477089 5.151486 6.754315 6.431294 6.972414 18 H 5.208489 4.789124 6.221859 4.398559 5.724490 19 H 6.189015 5.247250 4.770867 6.265027 7.132692 20 H 5.183084 3.437887 4.756533 5.877534 5.768975 21 H 3.505326 2.372126 1.769096 4.789403 4.328554 22 H 2.174551 1.771090 2.384303 4.300763 2.463485 23 H 1.105623 3.083410 2.874672 2.344316 1.770567 24 H 2.199547 2.995558 4.718576 1.770269 2.357967 25 H 4.386916 3.431202 5.532358 4.337671 4.745781 26 H 6.484989 5.553629 6.397128 6.069980 7.196896 27 H 6.691392 5.129241 5.851590 7.072742 7.387203 28 H 5.171098 3.955275 3.459893 5.837801 6.060034 29 H 4.928774 4.775399 4.122914 4.417806 5.944249 30 H 3.348338 3.918920 2.301698 3.257861 4.451203 11 12 13 14 15 11 C 0.000000 12 C 1.542268 0.000000 13 C 2.460212 1.471034 0.000000 14 C 2.890156 2.672924 1.533685 0.000000 15 C 2.583857 3.132089 2.584173 1.520228 0.000000 16 C 1.538935 2.563004 2.780487 2.547027 1.541759 17 H 1.105356 2.176841 3.390911 3.966014 3.524257 18 H 2.190312 1.107612 2.145778 3.380096 4.004893 19 H 3.032530 3.816592 3.359310 2.153502 1.107869 20 H 2.168029 2.788229 2.990756 2.998545 2.170414 21 H 4.541113 4.353882 3.367069 2.761607 2.762833 22 H 6.217095 5.496964 4.579212 4.688602 5.152277 23 H 6.592742 5.470517 4.301417 4.614351 5.718235 24 H 4.855240 3.393267 2.913221 4.163169 5.273855 25 H 2.188286 1.111523 2.115310 3.421842 3.783987 26 H 1.106727 2.174552 2.902545 3.076244 2.820751 27 H 2.171168 3.508064 3.854285 3.463230 2.172267 28 H 3.501763 3.976627 3.292673 2.172230 1.106738 29 H 3.385267 3.231929 2.197260 1.110298 2.152002 30 H 5.053917 4.411276 2.944928 2.252779 3.472305 16 17 18 19 20 16 C 0.000000 17 H 2.174118 0.000000 18 H 3.499902 2.630320 0.000000 19 H 2.173433 3.944095 4.512770 0.000000 20 H 1.107637 2.519217 3.849059 3.046897 0.000000 21 H 3.495681 5.310910 5.357192 3.687253 3.084226 22 H 5.548468 6.819801 6.362008 6.163746 4.849131 23 H 6.360432 7.366156 5.987683 6.592610 5.997292 24 H 5.285363 5.387426 3.604276 6.186023 4.989097 25 H 2.999222 2.402989 1.770223 4.621508 2.812151 26 H 2.173629 1.771432 2.402651 2.873535 3.083549 27 H 1.106063 2.452103 4.333502 2.367247 1.771802 28 H 2.177524 4.326567 4.940831 1.766036 2.371629 29 H 3.268246 4.489684 3.647601 2.239705 3.939250 30 H 4.670102 6.096594 4.951503 3.978088 4.836442 21 22 23 24 25 21 H 0.000000 22 H 2.611814 0.000000 23 H 3.880776 2.526226 0.000000 24 H 4.622293 4.027040 3.031119 0.000000 25 H 4.443527 5.157474 5.356719 3.045532 0.000000 26 H 5.193019 7.039694 7.182345 5.494324 3.069215 27 H 4.249356 6.425975 7.402754 6.376553 3.921683 28 H 2.093171 4.669639 5.594623 5.642643 4.433127 29 H 3.707129 5.610156 5.179916 4.769394 4.160700 30 H 2.942605 4.052424 3.195206 4.133850 4.932247 26 27 28 29 30 26 H 0.000000 27 H 2.525855 0.000000 28 H 3.874300 2.622227 0.000000 29 H 3.200616 4.025936 2.888731 0.000000 30 H 5.254433 5.580564 3.529713 2.382701 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087923 0.7213565 0.6207398 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5146224166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000020 -0.000237 -0.000028 Rot= 1.000000 0.000077 -0.000023 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165074941834E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.63D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.12D-05 Max=4.91D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.32D-06 Max=7.84D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322528 -0.001449957 -0.000234830 2 6 -0.000463602 -0.000517602 -0.001095544 3 6 -0.000007384 0.000994340 -0.000502379 4 6 -0.000218703 0.000934151 0.000667615 5 6 0.000111501 0.000181761 0.001617495 6 6 0.000035416 -0.001514281 0.000048974 7 1 -0.000013963 -0.000123913 -0.000004957 8 1 -0.000064672 -0.000040849 -0.000147052 9 1 -0.000000279 0.000123577 0.000162052 10 1 0.000099643 -0.000235464 -0.000000896 11 6 -0.000734883 -0.000748391 -0.001163401 12 6 -0.001680183 0.000689175 -0.002234021 13 6 -0.000327119 0.000863087 -0.000328101 14 6 0.000033261 0.000575985 0.000058390 15 6 0.002050564 -0.000030043 0.002080928 16 6 0.001463117 0.000519973 0.001143550 17 1 -0.000140888 -0.000040573 -0.000193569 18 1 -0.000237235 -0.000101025 -0.000321772 19 1 0.000211258 -0.000211831 0.000327101 20 1 0.000163437 0.000239750 0.000029046 21 1 -0.000066716 -0.000071847 -0.000136583 22 1 -0.000055022 -0.000170376 -0.000035507 23 1 -0.000098366 -0.000135529 -0.000085666 24 1 0.000051344 -0.000052654 0.000264683 25 1 -0.000225168 0.000257298 -0.000276114 26 1 -0.000034173 -0.000271328 -0.000077558 27 1 0.000201270 -0.000016353 0.000213335 28 1 0.000357579 0.000173815 0.000250391 29 1 -0.000095728 0.000008340 0.000049791 30 1 0.000008224 0.000170765 -0.000075402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234021 RMS 0.000643463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005162892 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.94285 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157362 -0.583465 1.252524 2 6 0 1.328214 -1.592591 0.421624 3 6 0 0.722115 -0.957194 -0.834737 4 6 0 0.818149 0.570056 -0.696259 5 6 0 2.078302 1.294850 -0.478705 6 6 0 2.982625 0.399456 0.399927 7 1 0 1.470489 -0.004029 1.901030 8 1 0 1.970033 -2.443359 0.129761 9 1 0 2.577018 1.519799 -1.442606 10 1 0 3.606851 1.030015 1.057340 11 6 0 -2.782386 1.005989 0.322990 12 6 0 -1.456744 1.715770 -0.020818 13 6 0 -0.510705 0.738858 -0.581943 14 6 0 -0.842431 -0.713203 -0.948697 15 6 0 -1.892903 -1.385407 -0.079205 16 6 0 -2.564442 -0.403376 0.901366 17 1 0 -3.352159 1.618059 1.045781 18 1 0 -1.638965 2.559067 -0.715425 19 1 0 -2.667560 -1.836185 -0.730195 20 1 0 -1.941588 -0.324754 1.813912 21 1 0 0.528418 -2.013467 1.060676 22 1 0 2.830667 -1.137902 1.930751 23 1 0 3.679296 -0.168035 -0.244318 24 1 0 1.897849 2.272459 0.008668 25 1 0 -1.017437 2.166820 0.895035 26 1 0 -3.406283 0.936790 -0.588494 27 1 0 -3.536951 -0.820159 1.223521 28 1 0 -1.448396 -2.226512 0.486699 29 1 0 -1.144766 -0.804488 -2.012809 30 1 0 1.151075 -1.392664 -1.747983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547971 0.000000 3 C 2.560521 1.532818 0.000000 4 C 2.630942 2.487342 1.536519 0.000000 5 C 2.555674 3.116174 2.652868 1.469912 0.000000 6 C 1.540816 2.589554 2.911151 2.432217 1.546456 7 H 1.108196 2.175410 2.992158 2.738801 2.778428 8 H 2.180572 1.104954 2.167082 3.330138 3.788953 9 H 3.444351 3.836904 3.153675 2.133697 1.108343 10 H 2.177713 3.531909 3.981289 3.326189 2.183125 11 C 5.271765 4.864091 4.180424 3.767328 4.934819 12 C 4.468740 4.347068 3.543251 2.635151 3.589343 13 C 3.497483 3.134394 2.111952 1.344402 2.650046 14 C 3.723031 2.713448 1.587551 2.113765 3.575450 15 C 4.338347 3.266397 2.755451 3.399175 4.807686 16 C 4.738267 4.098433 3.757954 3.865475 5.132605 17 H 5.936689 5.709968 5.173779 4.639449 5.649640 18 H 5.306640 5.228126 4.237101 3.161320 3.933491 19 H 5.364733 4.165602 3.503349 4.235720 5.691207 20 H 4.145295 3.773258 3.809283 3.836378 4.902930 21 H 2.176045 1.106887 2.178491 3.137731 3.964442 22 H 1.104867 2.177514 3.482323 3.724047 3.505683 23 H 2.174719 2.828502 3.117097 2.989179 2.181319 24 H 3.125832 3.928565 3.538975 2.135615 1.107166 25 H 4.215592 4.456385 3.972105 2.907104 3.497298 26 H 6.054310 5.462012 4.548789 4.241691 5.497357 27 H 5.699304 4.990944 4.732319 4.958342 6.237139 28 H 4.035788 2.848799 2.840506 3.789117 5.076376 29 H 4.649225 3.558539 2.212784 2.734174 4.141118 30 H 3.266567 2.185989 1.098935 2.251495 3.113447 6 7 8 9 10 6 C 0.000000 7 H 2.168563 0.000000 8 H 3.029839 3.055694 0.000000 9 H 2.194222 3.837494 4.306668 0.000000 10 H 1.104290 2.518949 3.950177 2.747758 0.000000 11 C 5.797340 4.647288 5.875443 5.666087 6.431345 12 C 4.649484 3.901269 5.391088 4.281486 5.222325 13 C 3.644532 3.262233 4.097206 3.299188 4.441429 14 C 4.205691 3.738110 3.473682 4.113742 5.182577 15 C 5.214026 4.140282 4.010636 5.502660 6.113370 16 C 5.627248 4.176060 5.031736 5.968870 6.337492 17 H 6.483179 5.159511 6.757214 6.430931 6.983821 18 H 5.221783 4.804582 6.226033 4.402656 5.744501 19 H 6.180603 5.234844 4.755572 6.267038 7.125913 20 H 5.174138 3.428224 4.756641 5.867289 5.761335 21 H 3.504557 2.373086 1.769086 4.790318 4.328920 22 H 2.174852 1.771055 2.385052 4.302005 2.462757 23 H 1.105644 3.083544 2.870299 2.345143 1.770560 24 H 2.199537 2.990998 4.717925 1.770301 2.358828 25 H 4.401046 3.451722 5.546564 4.336278 4.764737 26 H 6.487207 5.555698 6.391094 6.072010 7.204271 27 H 6.683609 5.118549 5.844482 7.068539 7.381373 28 H 5.151425 3.931877 3.443848 5.827608 6.040375 29 H 4.930124 4.774770 4.120495 4.424829 5.947191 30 H 3.343618 3.917350 2.302298 3.257147 4.446352 11 12 13 14 15 11 C 0.000000 12 C 1.542505 0.000000 13 C 2.459837 1.471125 0.000000 14 C 2.887254 2.671750 1.533959 0.000000 15 C 2.582966 3.132242 2.583741 1.520317 0.000000 16 C 1.538937 2.562850 2.778982 2.546379 1.541709 17 H 1.105304 2.177104 3.390626 3.963769 3.523610 18 H 2.190382 1.107626 2.145681 3.375890 4.003516 19 H 3.033206 3.819121 3.362269 2.154050 1.107738 20 H 2.168102 2.786583 2.986439 2.998507 2.170541 21 H 4.541224 4.360929 3.369461 2.758167 2.748923 22 H 6.219929 5.507627 4.582644 4.686494 5.139386 23 H 6.591927 5.475179 4.300298 4.608619 5.706020 24 H 4.858739 3.400598 2.915800 4.164115 5.268539 25 H 2.188563 1.111405 2.115967 3.424106 3.786013 26 H 1.106725 2.174804 2.902343 3.070108 2.818207 27 H 2.171437 3.508073 3.853362 3.462717 2.172440 28 H 3.500770 3.974825 3.288568 2.172017 1.106929 29 H 3.378696 3.227547 2.198028 1.109989 2.153137 30 H 5.051196 4.409783 2.943561 2.252685 3.471408 16 17 18 19 20 16 C 0.000000 17 H 2.174294 0.000000 18 H 3.499513 2.631042 0.000000 19 H 2.173837 3.943928 4.514031 0.000000 20 H 1.107641 2.520766 3.847799 3.046956 0.000000 21 H 3.490494 5.314798 5.362849 3.667823 3.085457 22 H 5.541332 6.826846 6.375534 6.148068 4.842445 23 H 6.352341 7.368572 5.995242 6.580379 5.987922 24 H 5.279114 5.391329 3.621534 6.186262 4.974505 25 H 2.999862 2.403079 1.770236 4.624752 2.811820 26 H 2.173574 1.771415 2.402356 2.873183 3.083566 27 H 1.106013 2.451662 4.333709 2.367521 1.771771 28 H 2.177460 4.326386 4.937934 1.766224 2.370953 29 H 3.266310 4.482889 3.638810 2.242410 3.938129 30 H 4.669347 6.094973 4.946381 3.976755 4.836537 21 22 23 24 25 21 H 0.000000 22 H 2.612278 0.000000 23 H 3.877714 2.528189 0.000000 24 H 4.620739 4.024315 3.032090 0.000000 25 H 4.460034 5.177045 5.367399 3.048885 0.000000 26 H 5.187065 7.039211 7.179452 5.502221 3.069270 27 H 4.240015 6.414647 7.392837 6.370024 3.921466 28 H 2.069451 4.645507 5.573593 5.627309 4.433264 29 H 3.702361 5.609536 5.177278 4.776136 4.159379 30 H 2.943070 4.052038 3.186319 4.132387 4.935374 26 27 28 29 30 26 H 0.000000 27 H 2.527318 0.000000 28 H 3.872446 2.623509 0.000000 29 H 3.189856 4.024503 2.891692 0.000000 30 H 5.247884 5.579891 3.527939 2.384736 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7090115 0.7219956 0.6208884 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5692488357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000022 -0.000227 -0.000026 Rot= 1.000000 0.000074 -0.000024 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.161466522987E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.62D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.31D-06 Max=7.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251752 -0.001425773 -0.000245850 2 6 -0.000383476 -0.000525685 -0.001076515 3 6 -0.000000149 0.000922807 -0.000473194 4 6 -0.000221885 0.000861405 0.000645026 5 6 0.000041989 0.000205141 0.001613067 6 6 0.000016504 -0.001395061 0.000058868 7 1 -0.000008185 -0.000127641 -0.000001119 8 1 -0.000055711 -0.000039258 -0.000146188 9 1 -0.000006052 0.000129490 0.000164443 10 1 0.000090357 -0.000220294 0.000001552 11 6 -0.000688803 -0.000682348 -0.001109086 12 6 -0.001588170 0.000638797 -0.002174855 13 6 -0.000325176 0.000788173 -0.000337837 14 6 0.000026055 0.000508650 0.000065253 15 6 0.001928242 0.000006571 0.001997008 16 6 0.001384591 0.000553361 0.001089398 17 1 -0.000130648 -0.000035631 -0.000183963 18 1 -0.000222651 -0.000101694 -0.000310508 19 1 0.000200800 -0.000195386 0.000314531 20 1 0.000153701 0.000233132 0.000025313 21 1 -0.000056992 -0.000074334 -0.000132452 22 1 -0.000043261 -0.000167078 -0.000041225 23 1 -0.000093228 -0.000117846 -0.000083096 24 1 0.000036645 -0.000053508 0.000263326 25 1 -0.000213352 0.000243401 -0.000271009 26 1 -0.000032105 -0.000255092 -0.000070638 27 1 0.000191457 -0.000007571 0.000204025 28 1 0.000335018 0.000170192 0.000238803 29 1 -0.000090666 0.000000769 0.000049131 30 1 0.000006903 0.000162313 -0.000072209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174855 RMS 0.000614685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005370095 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.11823 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156504 -0.589020 1.251540 2 6 0 1.326846 -1.594680 0.417437 3 6 0 0.722115 -0.953692 -0.836543 4 6 0 0.817267 0.573301 -0.693770 5 6 0 2.078321 1.295690 -0.472386 6 6 0 2.982643 0.394173 0.400192 7 1 0 1.470225 -0.010062 1.901082 8 1 0 1.967678 -2.445256 0.122920 9 1 0 2.576700 1.526060 -1.435185 10 1 0 3.611119 1.020265 1.057760 11 6 0 -2.785002 1.003461 0.318734 12 6 0 -1.462830 1.718153 -0.029257 13 6 0 -0.511951 0.741770 -0.583308 14 6 0 -0.842289 -0.711285 -0.948444 15 6 0 -1.885541 -1.385258 -0.071483 16 6 0 -2.559145 -0.401171 0.905532 17 1 0 -3.358200 1.616845 1.037614 18 1 0 -1.649314 2.555133 -0.730365 19 1 0 -2.659407 -1.845547 -0.716509 20 1 0 -1.934089 -0.314000 1.815799 21 1 0 0.526056 -2.017003 1.054579 22 1 0 2.828952 -1.145676 1.928742 23 1 0 3.675289 -0.173408 -0.248336 24 1 0 1.899166 2.270414 0.021166 25 1 0 -1.026687 2.178400 0.883386 26 1 0 -3.408325 0.925207 -0.592407 27 1 0 -3.528665 -0.820659 1.232973 28 1 0 -1.432797 -2.219570 0.498326 29 1 0 -1.148931 -0.804594 -2.010827 30 1 0 1.151428 -1.385323 -1.751484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547712 0.000000 3 C 2.559404 1.532655 0.000000 4 C 2.632257 2.488894 1.536602 0.000000 5 C 2.555419 3.116205 2.651720 1.470072 0.000000 6 C 1.540768 2.587952 2.907961 2.432631 1.546585 7 H 1.108186 2.175494 2.990768 2.738599 2.776350 8 H 2.180609 1.104937 2.167200 3.331984 3.789632 9 H 3.445086 3.838406 3.153891 2.133788 1.108347 10 H 2.177900 3.530701 3.978848 3.327648 2.183272 11 C 5.274904 4.864913 4.179113 3.766503 4.935907 12 C 4.479182 4.353929 3.544638 2.636495 3.593687 13 C 3.501189 3.137143 2.112260 1.344398 2.651158 14 C 3.721242 2.711303 1.587024 2.114036 3.575548 15 C 4.326952 3.256122 2.751624 3.395344 4.802124 16 C 4.732057 4.094341 3.755899 3.861027 5.126801 17 H 5.943364 5.713858 5.173887 4.639095 5.651460 18 H 5.319577 5.234112 4.236367 3.164336 3.943097 19 H 5.352110 4.151986 3.499215 4.235399 5.689730 20 H 4.138475 3.772168 3.807827 3.828211 4.891454 21 H 2.176302 1.107056 2.178397 3.138663 3.964225 22 H 1.104832 2.177606 3.481727 3.725497 3.505586 23 H 2.174642 2.824615 3.110637 2.987352 2.181457 24 H 3.123525 3.927280 3.537792 2.135844 1.107148 25 H 4.234012 4.471282 3.978249 2.909283 3.501195 26 H 6.054779 5.458156 4.544272 4.241432 5.500449 27 H 5.689917 4.983994 4.729665 4.954048 6.231009 28 H 4.013616 2.830665 2.833368 3.779420 5.062340 29 H 4.649238 3.556708 2.214043 2.738461 4.146461 30 H 3.265338 2.186051 1.098968 2.250918 3.111760 6 7 8 9 10 6 C 0.000000 7 H 2.168751 0.000000 8 H 3.028101 3.056058 0.000000 9 H 2.194212 3.835966 4.309286 0.000000 10 H 1.104250 2.521149 3.947741 2.746020 0.000000 11 C 5.800310 4.651667 5.875369 5.665438 6.438696 12 C 4.658281 3.913534 5.396807 4.281512 5.235801 13 C 3.646955 3.265956 4.099324 3.298571 4.446389 14 C 4.203685 3.736206 3.471367 4.114866 5.182274 15 C 5.204619 4.128358 4.001085 5.499731 6.105325 16 C 5.621331 4.168922 5.028210 5.964066 6.333705 17 H 6.489031 5.167794 6.760348 6.430087 6.994835 18 H 5.234781 4.820401 6.230138 4.406241 5.764145 19 H 6.172203 5.222514 4.740697 6.269055 7.119017 20 H 5.165240 3.418918 4.757297 5.856785 5.753626 21 H 3.503828 2.373991 1.769086 4.791384 4.329274 22 H 2.175137 1.771023 2.385728 4.303232 2.462051 23 H 1.105665 3.083664 2.866193 2.345996 1.770553 24 H 2.199514 2.986410 4.717265 1.770331 2.359700 25 H 4.414937 3.472699 5.560821 4.334250 4.783401 26 H 6.489355 5.558099 6.385384 6.073865 7.211427 27 H 6.675812 5.108066 5.837921 7.064110 7.375379 28 H 5.131997 3.908604 3.428570 5.817584 6.020846 29 H 4.931527 4.774336 4.117997 4.432115 5.950161 30 H 3.339111 3.915892 2.302848 3.256931 4.441709 11 12 13 14 15 11 C 0.000000 12 C 1.542731 0.000000 13 C 2.459455 1.471213 0.000000 14 C 2.884480 2.670608 1.534216 0.000000 15 C 2.582107 3.132352 2.583208 1.520418 0.000000 16 C 1.538940 2.562669 2.777403 2.545780 1.541664 17 H 1.105253 2.177362 3.390321 3.961619 3.522988 18 H 2.190452 1.107639 2.145578 3.371697 4.002075 19 H 3.033867 3.821527 3.365044 2.154590 1.107607 20 H 2.168170 2.784953 2.982087 2.998483 2.170664 21 H 4.541781 4.368267 3.372086 2.754881 2.735492 22 H 6.223134 5.518575 4.586337 4.684539 5.126865 23 H 6.591050 5.479623 4.299155 4.603040 5.694092 24 H 4.861599 3.407426 2.918154 4.164883 5.262749 25 H 2.188832 1.111290 2.116613 3.426352 3.788016 26 H 1.106722 2.175052 2.902191 3.064215 2.815756 27 H 2.171701 3.508057 3.852353 3.462248 2.172611 28 H 3.499806 3.973023 3.284422 2.171812 1.107130 29 H 3.372335 3.223260 2.198817 1.109681 2.154255 30 H 5.048522 4.408172 2.942107 2.252578 3.470674 16 17 18 19 20 16 C 0.000000 17 H 2.174471 0.000000 18 H 3.499098 2.631811 0.000000 19 H 2.174234 3.943782 4.515137 0.000000 20 H 1.107646 2.522266 3.846553 3.047016 0.000000 21 H 3.485914 5.319077 5.368677 3.648743 3.087391 22 H 5.534694 6.834214 6.389187 6.132639 4.836424 23 H 6.344404 7.370796 6.002390 6.568379 5.978757 24 H 5.272192 5.394462 3.638348 6.185943 4.959208 25 H 3.000518 2.403141 1.770250 4.627914 2.811553 26 H 2.173524 1.771396 2.402043 2.872866 3.083580 27 H 1.105964 2.451255 4.333893 2.367802 1.771740 28 H 2.177396 4.326210 4.935013 1.766435 2.370280 29 H 3.264445 4.476296 3.630114 2.245079 3.937032 30 H 4.668688 6.093343 4.941056 3.975606 4.836699 21 22 23 24 25 21 H 0.000000 22 H 2.612795 0.000000 23 H 3.874803 2.530071 0.000000 24 H 4.619017 4.021570 3.033069 0.000000 25 H 4.476798 5.196942 5.377766 3.051640 0.000000 26 H 5.181556 7.039061 7.176554 5.509584 3.069309 27 H 4.231291 6.403829 7.383100 6.362748 3.921283 28 H 2.046352 4.621887 5.553091 5.611561 4.433435 29 H 3.697598 5.608930 5.174734 4.782840 4.158084 30 H 2.943484 4.051614 3.177745 4.131079 4.938304 26 27 28 29 30 26 H 0.000000 27 H 2.528744 0.000000 28 H 3.870664 2.624752 0.000000 29 H 3.179463 4.023137 2.894579 0.000000 30 H 5.241504 5.579346 3.526448 2.386663 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7091986 0.7226220 0.6210200 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6216803824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000024 -0.000216 -0.000024 Rot= 1.000000 0.000070 -0.000024 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158018235691E-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=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.61D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.73D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.90D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185512 -0.001399917 -0.000256040 2 6 -0.000307174 -0.000532282 -0.001057464 3 6 0.000006169 0.000854529 -0.000445055 4 6 -0.000224452 0.000792205 0.000623161 5 6 -0.000021540 0.000224970 0.001604004 6 6 -0.000000199 -0.001280873 0.000068530 7 1 -0.000002880 -0.000130866 0.000002236 8 1 -0.000047097 -0.000037564 -0.000145213 9 1 -0.000011404 0.000134175 0.000166348 10 1 0.000081542 -0.000205515 0.000003929 11 6 -0.000645161 -0.000618668 -0.001055950 12 6 -0.001499412 0.000591471 -0.002114720 13 6 -0.000322438 0.000717394 -0.000345061 14 6 0.000019396 0.000445596 0.000072220 15 6 0.001810489 0.000039452 0.001915361 16 6 0.001306781 0.000582333 0.001035671 17 1 -0.000120859 -0.000030826 -0.000174516 18 1 -0.000208687 -0.000102059 -0.000299298 19 1 0.000190598 -0.000179942 0.000302201 20 1 0.000144046 0.000226293 0.000021879 21 1 -0.000047567 -0.000076607 -0.000128378 22 1 -0.000032325 -0.000163536 -0.000046427 23 1 -0.000088034 -0.000101144 -0.000080284 24 1 0.000023184 -0.000054326 0.000261004 25 1 -0.000201894 0.000230066 -0.000265700 26 1 -0.000030308 -0.000239273 -0.000064060 27 1 0.000181617 0.000000511 0.000194607 28 1 0.000313335 0.000166297 0.000227643 29 1 -0.000085783 -0.000006084 0.000048481 30 1 0.000005567 0.000154190 -0.000069111 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114720 RMS 0.000587230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005582695 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.29361 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155871 -0.594722 1.250471 2 6 0 1.325720 -1.596890 0.413134 3 6 0 0.722141 -0.950302 -0.838319 4 6 0 0.816336 0.576419 -0.691254 5 6 0 2.078090 1.296641 -0.465820 6 6 0 2.982599 0.389104 0.400511 7 1 0 1.470193 -0.016514 1.901296 8 1 0 1.965630 -2.447163 0.115807 9 1 0 2.576137 1.532825 -1.427384 10 1 0 3.615156 1.010763 1.058309 11 6 0 -2.787566 1.001074 0.314495 12 6 0 -1.468841 1.720458 -0.037838 13 6 0 -0.513243 0.744535 -0.584760 14 6 0 -0.842169 -0.709530 -0.948151 15 6 0 -1.878314 -1.384976 -0.063736 16 6 0 -2.553922 -0.398754 0.909674 17 1 0 -3.364048 1.615798 1.029517 18 1 0 -1.659480 2.551008 -0.745465 19 1 0 -2.651349 -1.854611 -0.702770 20 1 0 -1.926713 -0.303078 1.817610 21 1 0 0.524034 -2.020811 1.048399 22 1 0 2.827674 -1.153635 1.926401 23 1 0 3.671349 -0.178237 -0.252399 24 1 0 1.899909 2.268267 0.034128 25 1 0 -1.035816 2.189891 0.871467 26 1 0 -3.410372 0.913845 -0.596180 27 1 0 -3.520468 -0.820804 1.242405 28 1 0 -1.417515 -2.212475 0.509950 29 1 0 -1.153059 -0.805025 -2.008786 30 1 0 1.151735 -1.378034 -1.755003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547457 0.000000 3 C 2.558332 1.532488 0.000000 4 C 2.633670 2.490466 1.536677 0.000000 5 C 2.555183 3.116271 2.650680 1.470226 0.000000 6 C 1.540722 2.586422 2.904888 2.433050 1.546702 7 H 1.108175 2.175566 2.989487 2.738688 2.774374 8 H 2.180640 1.104921 2.167306 3.333808 3.790383 9 H 3.445865 3.840074 3.154397 2.133893 1.108349 10 H 2.178078 3.529536 3.976494 3.329116 2.183406 11 C 5.278275 4.866032 4.177905 3.765630 4.936686 12 C 4.489804 4.360935 3.546002 2.637766 3.597710 13 C 3.505119 3.140041 2.112567 1.344390 2.652165 14 C 3.719592 2.709290 1.586537 2.114309 3.575652 15 C 4.315818 3.246251 2.747960 3.391457 4.796444 16 C 4.726171 4.090685 3.753967 3.856497 5.120731 17 H 5.950188 5.717974 5.174033 4.638639 5.652855 18 H 5.332568 5.240118 4.235553 3.167271 3.952350 19 H 5.339647 4.138688 3.495223 4.234959 5.688069 20 H 4.132094 3.771581 3.806479 3.819978 4.879713 21 H 2.176569 1.107236 2.178289 3.139656 3.964018 22 H 1.104800 2.177686 3.481134 3.727021 3.505488 23 H 2.174569 2.820902 3.104386 2.985498 2.181579 24 H 3.121172 3.925912 3.536593 2.136038 1.107138 25 H 4.252597 4.486272 3.984293 2.911332 3.504660 26 H 6.055490 5.454638 4.539971 4.241221 5.503339 27 H 5.680845 4.977503 4.727146 4.949660 6.224585 28 H 3.991814 2.813122 2.826488 3.769736 5.048294 29 H 4.649301 3.554869 2.215281 2.742771 4.151875 30 H 3.264159 2.186089 1.099007 2.250321 3.110307 6 7 8 9 10 6 C 0.000000 7 H 2.168929 0.000000 8 H 3.026499 3.056384 0.000000 9 H 2.194199 3.834537 4.312130 0.000000 10 H 1.104213 2.523250 3.945440 2.744226 0.000000 11 C 5.803164 4.656387 5.875601 5.664469 6.445789 12 C 4.666902 3.926225 5.402617 4.281109 5.249022 13 C 3.649384 3.270121 4.101530 3.297830 4.451318 14 C 4.201754 3.734520 3.469166 4.116144 5.181992 15 C 5.195320 4.116617 3.992039 5.496838 6.097274 16 C 5.615428 4.162082 5.025192 5.959055 6.329799 17 H 6.494640 5.176325 6.763726 6.428767 7.005440 18 H 5.247474 4.836566 6.234174 4.409326 5.783401 19 H 6.163834 5.210266 4.726275 6.271076 7.112021 20 H 5.156416 3.410000 4.758525 5.846040 5.745871 21 H 3.503140 2.374838 1.769096 4.792594 4.329616 22 H 2.175405 1.770995 2.386333 4.304441 2.461368 23 H 1.105687 3.083771 2.862356 2.346873 1.770546 24 H 2.199479 2.981811 4.716596 1.770360 2.360579 25 H 4.428576 3.494117 5.575120 4.331588 4.801748 26 H 6.491442 5.560834 6.380023 6.075551 7.218363 27 H 6.668024 5.097815 5.831941 7.059457 7.369237 28 H 5.112845 3.885478 3.414102 5.807735 6.001477 29 H 4.932982 4.774091 4.115426 4.439648 5.953152 30 H 3.334828 3.914546 2.303344 3.257201 4.437287 11 12 13 14 15 11 C 0.000000 12 C 1.542948 0.000000 13 C 2.459068 1.471298 0.000000 14 C 2.881841 2.669500 1.534455 0.000000 15 C 2.581285 3.132420 2.582576 1.520530 0.000000 16 C 1.538943 2.562467 2.775755 2.545229 1.541625 17 H 1.105203 2.177616 3.389997 3.959570 3.522393 18 H 2.190523 1.107652 2.145467 3.367520 4.000577 19 H 3.034521 3.823817 3.367638 2.155122 1.107477 20 H 2.168233 2.783349 2.977713 2.998478 2.170785 21 H 4.542807 4.375907 3.374951 2.751760 2.722573 22 H 6.226711 5.529800 4.590284 4.682737 5.114732 23 H 6.590123 5.483852 4.297998 4.597629 5.682479 24 H 4.863827 3.413760 2.920289 4.165471 5.256494 25 H 2.189095 1.111178 2.117247 3.428579 3.789997 26 H 1.106718 2.175295 2.902094 3.058577 2.813410 27 H 2.171958 3.508021 3.851262 3.461821 2.172778 28 H 3.498876 3.971230 3.280245 2.171618 1.107342 29 H 3.366191 3.219071 2.199625 1.109377 2.155355 30 H 5.045896 4.406442 2.940565 2.252457 3.470105 16 17 18 19 20 16 C 0.000000 17 H 2.174647 0.000000 18 H 3.498658 2.632629 0.000000 19 H 2.174623 3.943666 4.516094 0.000000 20 H 1.107652 2.523710 3.845332 3.047075 0.000000 21 H 3.481972 5.323765 5.374683 3.630051 3.090057 22 H 5.528576 6.841899 6.402952 6.117483 4.831095 23 H 6.336643 7.372834 6.009129 6.556643 5.969826 24 H 5.264617 5.396829 3.654717 6.185070 4.943244 25 H 3.001198 2.403171 1.770264 4.631001 2.811366 26 H 2.173481 1.771376 2.401710 2.872599 3.083590 27 H 1.105915 2.450882 4.334054 2.368086 1.771709 28 H 2.177334 4.326039 4.932077 1.766664 2.369610 29 H 3.262649 4.469916 3.621519 2.247706 3.935962 30 H 4.668124 6.091706 4.935531 3.974641 4.836934 21 22 23 24 25 21 H 0.000000 22 H 2.613358 0.000000 23 H 3.872047 2.531869 0.000000 24 H 4.617139 4.018813 3.034053 0.000000 25 H 4.493823 5.217145 5.387811 3.053811 0.000000 26 H 5.176524 7.039254 7.173674 5.516415 3.069332 27 H 4.223228 6.393554 7.373572 6.354745 3.921145 28 H 2.023925 4.598815 5.533158 5.595423 4.433645 29 H 3.692852 5.608338 5.172298 4.789492 4.156817 30 H 2.943847 4.051156 3.169509 4.129923 4.941034 26 27 28 29 30 26 H 0.000000 27 H 2.530124 0.000000 28 H 3.868963 2.625957 0.000000 29 H 3.169453 4.021830 2.897392 0.000000 30 H 5.235304 5.578928 3.525245 2.388477 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7093537 0.7232329 0.6211332 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6716599602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000026 -0.000205 -0.000022 Rot= 1.000000 0.000066 -0.000024 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154722957802E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.60D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.45D-04 Max=2.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.30D-06 Max=7.67D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.89D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123825 -0.001372284 -0.000265344 2 6 -0.000234839 -0.000537242 -0.001038268 3 6 0.000011629 0.000789586 -0.000417927 4 6 -0.000226320 0.000726636 0.000601953 5 6 -0.000079067 0.000241299 0.001590420 6 6 -0.000014712 -0.001171969 0.000077858 7 1 0.000001969 -0.000133565 0.000005109 8 1 -0.000038852 -0.000035764 -0.000144108 9 1 -0.000016334 0.000137672 0.000167754 10 1 0.000073223 -0.000191181 0.000006216 11 6 -0.000604007 -0.000557640 -0.001004193 12 6 -0.001414028 0.000546972 -0.002053633 13 6 -0.000318890 0.000650758 -0.000349813 14 6 0.000013299 0.000386824 0.000079306 15 6 0.001697161 0.000068862 0.001835820 16 6 0.001229998 0.000606942 0.000982679 17 1 -0.000111552 -0.000026184 -0.000165286 18 1 -0.000195345 -0.000102135 -0.000288139 19 1 0.000180628 -0.000165410 0.000290075 20 1 0.000134539 0.000219265 0.000018735 21 1 -0.000038453 -0.000078634 -0.000124357 22 1 -0.000022222 -0.000159737 -0.000051107 23 1 -0.000082823 -0.000085459 -0.000077254 24 1 0.000010961 -0.000055103 0.000257762 25 1 -0.000190822 0.000217265 -0.000260178 26 1 -0.000028747 -0.000223937 -0.000057849 27 1 0.000171805 0.000007890 0.000185167 28 1 0.000292478 0.000162115 0.000216861 29 1 -0.000081075 -0.000012235 0.000047842 30 1 0.000004223 0.000146395 -0.000066099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053633 RMS 0.000561036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.005800305 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.46899 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155465 -0.600567 1.249313 2 6 0 1.324845 -1.599221 0.408715 3 6 0 0.722189 -0.947026 -0.840063 4 6 0 0.815356 0.579406 -0.688710 5 6 0 2.077614 1.297698 -0.459015 6 6 0 2.982496 0.384256 0.400884 7 1 0 1.470392 -0.023383 1.901664 8 1 0 1.963904 -2.449072 0.108421 9 1 0 2.575328 1.540071 -1.419211 10 1 0 3.618957 1.001530 1.058989 11 6 0 -2.790079 0.998832 0.310279 12 6 0 -1.474772 1.722684 -0.046552 13 6 0 -0.514580 0.747151 -0.586295 14 6 0 -0.842071 -0.707939 -0.947814 15 6 0 -1.871231 -1.384564 -0.055969 16 6 0 -2.548784 -0.396128 0.913783 17 1 0 -3.369697 1.614928 1.021500 18 1 0 -1.669454 2.546697 -0.760711 19 1 0 -2.643399 -1.863373 -0.688991 20 1 0 -1.919481 -0.292005 1.819345 21 1 0 0.522370 -2.024899 1.042138 22 1 0 2.826835 -1.161766 1.923730 23 1 0 3.667493 -0.182512 -0.256494 24 1 0 1.900086 2.266017 0.047526 25 1 0 -1.044814 2.201285 0.859288 26 1 0 -3.412429 0.902722 -0.599808 27 1 0 -3.512380 -0.820595 1.251794 28 1 0 -1.402570 -2.205239 0.521562 29 1 0 -1.157144 -0.805777 -2.006684 30 1 0 1.151991 -1.370800 -1.758540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547206 0.000000 3 C 2.557304 1.532318 0.000000 4 C 2.635178 2.492055 1.536745 0.000000 5 C 2.554967 3.116369 2.649747 1.470373 0.000000 6 C 1.540678 2.584966 2.901939 2.433474 1.546808 7 H 1.108164 2.175626 2.988309 2.739063 2.772504 8 H 2.180666 1.104907 2.167399 3.335606 3.791200 9 H 3.446684 3.841897 3.155184 2.134012 1.108350 10 H 2.178243 3.528415 3.974233 3.330589 2.183527 11 C 5.281881 4.867460 4.176803 3.764712 4.937162 12 C 4.500598 4.368086 3.547344 2.638964 3.601414 13 C 3.509265 3.143086 2.112873 1.344379 2.653068 14 C 3.718080 2.707412 1.586090 2.114582 3.575760 15 C 4.304961 3.236805 2.744462 3.387519 4.790652 16 C 4.720629 4.087484 3.752163 3.851894 5.114409 17 H 5.957158 5.722323 5.174221 4.638080 5.653827 18 H 5.345603 5.246143 4.234661 3.170125 3.961254 19 H 5.327363 4.125736 3.491375 4.234401 5.686230 20 H 4.126177 3.771517 3.805250 3.811697 4.867735 21 H 2.176843 1.107426 2.178168 3.140713 3.963823 22 H 1.104772 2.177754 3.480546 3.728616 3.505391 23 H 2.174501 2.817369 3.098362 2.983625 2.181685 24 H 3.118784 3.924465 3.535379 2.136198 1.107133 25 H 4.271332 4.501350 3.990233 2.913249 3.507699 26 H 6.056449 5.451477 4.535897 4.241061 5.506033 27 H 5.672115 4.971498 4.724768 4.945186 6.217883 28 H 3.970417 2.796209 2.819880 3.760080 5.034260 29 H 4.649410 3.553024 2.216496 2.747098 4.157348 30 H 3.263035 2.186103 1.099051 2.249703 3.109087 6 7 8 9 10 6 C 0.000000 7 H 2.169094 0.000000 8 H 3.025032 3.056672 0.000000 9 H 2.194183 3.833208 4.315178 0.000000 10 H 1.104179 2.525248 3.943277 2.742383 0.000000 11 C 5.805905 4.661442 5.876151 5.663185 6.452620 12 C 4.675342 3.939325 5.408517 4.280285 5.261972 13 C 3.651815 3.274718 4.103822 3.296968 4.456208 14 C 4.199903 3.733045 3.467084 4.117569 5.181728 15 C 5.186145 4.105068 3.983524 5.493978 6.089231 16 C 5.609556 4.155553 5.022703 5.953843 6.325785 17 H 6.500005 5.185095 6.767356 6.426974 7.015621 18 H 5.259856 4.853059 6.238140 4.411926 5.802253 19 H 6.155514 5.198108 4.712340 6.273098 7.104942 20 H 5.147693 3.401496 4.760344 5.835071 5.738089 21 H 3.502493 2.375625 1.769116 4.793942 4.329943 22 H 2.175655 1.770972 2.386871 4.305628 2.460708 23 H 1.105710 3.083865 2.858789 2.347770 1.770539 24 H 2.199431 2.977216 4.715915 1.770387 2.361462 25 H 4.441954 3.515957 5.589455 4.328301 4.819756 26 H 6.493478 5.563899 6.375035 6.077077 7.225078 27 H 6.660265 5.087819 5.826571 7.054587 7.362967 28 H 5.094002 3.862523 3.400484 5.798070 5.982301 29 H 4.934490 4.774021 4.112789 4.447412 5.956161 30 H 3.330778 3.913311 2.303783 3.257944 4.433096 11 12 13 14 15 11 C 0.000000 12 C 1.543154 0.000000 13 C 2.458676 1.471379 0.000000 14 C 2.879340 2.668428 1.534677 0.000000 15 C 2.580503 3.132452 2.581851 1.520651 0.000000 16 C 1.538946 2.562247 2.774042 2.544728 1.541591 17 H 1.105154 2.177863 3.389651 3.957626 3.521830 18 H 2.190595 1.107665 2.145349 3.363365 3.999023 19 H 3.035173 3.825992 3.370052 2.155644 1.107348 20 H 2.168290 2.781782 2.973331 2.998496 2.170901 21 H 4.544324 4.383856 3.378064 2.748816 2.710201 22 H 6.230661 5.541289 4.594480 4.681089 5.103006 23 H 6.589161 5.487871 4.296833 4.592403 5.671208 24 H 4.865433 3.419609 2.922207 4.165878 5.249788 25 H 2.189350 1.111067 2.117868 3.430788 3.791962 26 H 1.106713 2.175533 2.902054 3.053208 2.811179 27 H 2.172207 3.507965 3.850092 3.461433 2.172942 28 H 3.497984 3.969451 3.276046 2.171436 1.107562 29 H 3.360269 3.214983 2.200450 1.109076 2.156433 30 H 5.043321 4.404591 2.938934 2.252319 3.469698 16 17 18 19 20 16 C 0.000000 17 H 2.174821 0.000000 18 H 3.498195 2.633495 0.000000 19 H 2.175004 3.943585 4.516905 0.000000 20 H 1.107658 2.525089 3.844143 3.047130 0.000000 21 H 3.478700 5.328878 5.380877 3.611785 3.093478 22 H 5.522995 6.849895 6.416817 6.102624 4.826479 23 H 6.329082 7.374693 6.015465 6.545205 5.961156 24 H 5.256411 5.398440 3.670646 6.183653 4.926653 25 H 3.001908 2.403167 1.770278 4.634014 2.811272 26 H 2.173442 1.771356 2.401355 2.872393 3.083596 27 H 1.105867 2.450544 4.334191 2.368367 1.771679 28 H 2.177275 4.325876 4.929132 1.766909 2.368945 29 H 3.260920 4.463754 3.613030 2.250284 3.934923 30 H 4.667657 6.090062 4.929807 3.973858 4.837251 21 22 23 24 25 21 H 0.000000 22 H 2.613956 0.000000 23 H 3.869449 2.533579 0.000000 24 H 4.615118 4.016056 3.035037 0.000000 25 H 4.511111 5.237635 5.397527 3.055418 0.000000 26 H 5.172001 7.039799 7.170836 5.522719 3.069337 27 H 4.215864 6.383851 7.364283 6.346040 3.921059 28 H 2.002227 4.576328 5.513832 5.578923 4.433904 29 H 3.688135 5.607761 5.169986 4.796077 4.155579 30 H 2.944157 4.050668 3.161633 4.128918 4.943558 26 27 28 29 30 26 H 0.000000 27 H 2.531451 0.000000 28 H 3.867354 2.627123 0.000000 29 H 3.159838 4.020577 2.900131 0.000000 30 H 5.229292 5.578637 3.524334 2.390175 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7094779 0.7238253 0.6212269 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7189396509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000028 -0.000194 -0.000020 Rot= 1.000000 0.000063 -0.000025 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151573966819E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.11D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.04D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066659 -0.001342785 -0.000273696 2 6 -0.000166601 -0.000540440 -0.001018781 3 6 0.000016277 0.000728003 -0.000391738 4 6 -0.000227432 0.000664732 0.000581367 5 6 -0.000130642 0.000254223 0.001572440 6 6 -0.000027075 -0.001068542 0.000086732 7 1 0.000006384 -0.000135716 0.000007511 8 1 -0.000031007 -0.000033855 -0.000142850 9 1 -0.000020846 0.000140026 0.000168648 10 1 0.000065416 -0.000177341 0.000008388 11 6 -0.000565351 -0.000499509 -0.000953980 12 6 -0.001332100 0.000505122 -0.001991611 13 6 -0.000314522 0.000588242 -0.000352152 14 6 0.000007757 0.000332310 0.000086494 15 6 0.001588094 0.000095025 0.001758185 16 6 0.001154562 0.000627265 0.000930672 17 1 -0.000102751 -0.000021732 -0.000156322 18 1 -0.000182616 -0.000101940 -0.000277031 19 1 0.000170866 -0.000151708 0.000278115 20 1 0.000125244 0.000212080 0.000015861 21 1 -0.000029666 -0.000080393 -0.000120386 22 1 -0.000012949 -0.000155679 -0.000055267 23 1 -0.000077637 -0.000070810 -0.000074036 24 1 -0.000000032 -0.000055835 0.000253652 25 1 -0.000180161 0.000204968 -0.000254433 26 1 -0.000027387 -0.000209141 -0.000052023 27 1 0.000162081 0.000014571 0.000175783 28 1 0.000272404 0.000157638 0.000206408 29 1 -0.000076532 -0.000017698 0.000047211 30 1 0.000002879 0.000138921 -0.000063161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991611 RMS 0.000536026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.006023231 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.64437 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155289 -0.606545 1.248067 2 6 0 1.324228 -1.601670 0.404179 3 6 0 0.722260 -0.943868 -0.841772 4 6 0 0.814328 0.582261 -0.686140 5 6 0 2.076896 1.298853 -0.451983 6 6 0 2.982339 0.379637 0.401315 7 1 0 1.470817 -0.030662 1.902178 8 1 0 1.962515 -2.450975 0.100758 9 1 0 2.574275 1.547767 -1.410676 10 1 0 3.622518 0.992582 1.059806 11 6 0 -2.792541 0.996742 0.306089 12 6 0 -1.480616 1.724830 -0.055390 13 6 0 -0.515958 0.749615 -0.587906 14 6 0 -0.841993 -0.706511 -0.947429 15 6 0 -1.864302 -1.384024 -0.048188 16 6 0 -2.543744 -0.393298 0.917853 17 1 0 -3.375143 1.614239 1.013572 18 1 0 -1.679230 2.542203 -0.776087 19 1 0 -2.635571 -1.871826 -0.675188 20 1 0 -1.912410 -0.280798 1.821004 21 1 0 0.521079 -2.029269 1.035800 22 1 0 2.826437 -1.170058 1.920731 23 1 0 3.663735 -0.186227 -0.260607 24 1 0 1.899706 2.263663 0.061331 25 1 0 -1.053673 2.212576 0.846860 26 1 0 -3.414501 0.891855 -0.603288 27 1 0 -3.504422 -0.820033 1.261121 28 1 0 -1.387986 -2.197880 0.533152 29 1 0 -1.161185 -0.806841 -2.004521 30 1 0 1.152190 -1.363626 -1.762092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546959 0.000000 3 C 2.556323 1.532143 0.000000 4 C 2.636777 2.493662 1.536804 0.000000 5 C 2.554772 3.116498 2.648919 1.470514 0.000000 6 C 1.540635 2.583587 2.899119 2.433904 1.546901 7 H 1.108153 2.175673 2.987230 2.739716 2.770743 8 H 2.180688 1.104895 2.167479 3.337373 3.792072 9 H 3.447539 3.843862 3.156241 2.134144 1.108349 10 H 2.178397 3.527341 3.972070 3.332061 2.183634 11 C 5.285724 4.869205 4.175809 3.763750 4.937343 12 C 4.511554 4.375381 3.548663 2.640091 3.604807 13 C 3.513620 3.146277 2.113177 1.344365 2.653870 14 C 3.716704 2.705673 1.585682 2.114852 3.575872 15 C 4.294398 3.227805 2.741133 3.383536 4.784759 16 C 4.715445 4.084756 3.750491 3.847227 5.107850 17 H 5.964273 5.726912 5.174449 4.637420 5.654383 18 H 5.358670 5.252187 4.233693 3.172900 3.969816 19 H 5.315278 4.113152 3.487676 4.233729 5.684221 20 H 4.120746 3.771992 3.804146 3.803386 4.855546 21 H 2.177117 1.107625 2.178037 3.141840 3.963642 22 H 1.104746 2.177809 3.479964 3.730279 3.505296 23 H 2.174437 2.814022 3.092580 2.981740 2.181776 24 H 3.116370 3.922948 3.534152 2.136323 1.107135 25 H 4.290204 4.516509 3.996068 2.915038 3.510320 26 H 6.057663 5.448689 4.532058 4.240956 5.508537 27 H 5.663750 4.966001 4.722534 4.940633 6.210918 28 H 3.949461 2.779965 2.813556 3.750473 5.020263 29 H 4.649563 3.551178 2.217684 2.751432 4.162869 30 H 3.261967 2.186090 1.099102 2.249065 3.108095 6 7 8 9 10 6 C 0.000000 7 H 2.169247 0.000000 8 H 3.023696 3.056925 0.000000 9 H 2.194164 3.831979 4.318405 0.000000 10 H 1.104148 2.527140 3.941253 2.740498 0.000000 11 C 5.808539 4.666828 5.877029 5.661592 6.459187 12 C 4.683599 3.952820 5.414506 4.279053 5.274640 13 C 3.654248 3.279729 4.106198 3.295988 4.461051 14 C 4.198136 3.731771 3.465128 4.119133 5.181483 15 C 5.177111 4.093719 3.975562 5.491151 6.081209 16 C 5.603734 4.149349 5.020761 5.948436 6.321677 17 H 6.505127 5.194098 6.771247 6.424716 7.025372 18 H 5.271925 4.869860 6.242034 4.414058 5.820684 19 H 6.147264 5.186051 4.698925 6.275114 7.097797 20 H 5.139092 3.393433 4.762768 5.823895 5.730301 21 H 3.501885 2.376350 1.769146 4.795419 4.330252 22 H 2.175887 1.770952 2.387344 4.306789 2.460071 23 H 1.105732 3.083947 2.855490 2.348684 1.770532 24 H 2.199372 2.972640 4.715221 1.770412 2.362346 25 H 4.455061 3.538201 5.603817 4.324401 4.837406 26 H 6.495473 5.567292 6.370439 6.078449 7.231575 27 H 6.652559 5.078096 5.821839 7.049506 7.356587 28 H 5.075502 3.839768 3.387754 5.788597 5.963352 29 H 4.936048 4.774115 4.110094 4.455389 5.959181 30 H 3.326972 3.912184 2.304162 3.259145 4.429147 11 12 13 14 15 11 C 0.000000 12 C 1.543349 0.000000 13 C 2.458278 1.471456 0.000000 14 C 2.876980 2.667394 1.534881 0.000000 15 C 2.579765 3.132449 2.581035 1.520781 0.000000 16 C 1.538949 2.562012 2.772269 2.544274 1.541562 17 H 1.105106 2.178105 3.389284 3.955787 3.521301 18 H 2.190666 1.107678 2.145223 3.359235 3.997417 19 H 3.035824 3.828055 3.372289 2.156153 1.107220 20 H 2.168341 2.780259 2.968952 2.998540 2.171014 21 H 4.546350 4.392122 3.381429 2.746061 2.698409 22 H 6.234983 5.553030 4.598914 4.679594 5.091705 23 H 6.588176 5.491685 4.295668 4.587375 5.660304 24 H 4.866434 3.424988 2.923915 4.166106 5.242649 25 H 2.189600 1.110959 2.118477 3.432979 3.793911 26 H 1.106708 2.175765 2.902072 3.048115 2.809071 27 H 2.172448 3.507893 3.848846 3.461085 2.173101 28 H 3.497134 3.967697 3.271840 2.171270 1.107789 29 H 3.354572 3.210997 2.201288 1.108780 2.157487 30 H 5.040795 4.402619 2.937213 2.252164 3.469453 16 17 18 19 20 16 C 0.000000 17 H 2.174993 0.000000 18 H 3.497711 2.634411 0.000000 19 H 2.175375 3.943543 4.517568 0.000000 20 H 1.107664 2.526400 3.842992 3.047180 0.000000 21 H 3.476126 5.334434 5.387267 3.593982 3.097671 22 H 5.517968 6.858196 6.430765 6.088087 4.822593 23 H 6.321744 7.376383 6.021405 6.534094 5.952768 24 H 5.247601 5.399310 3.686141 6.181704 4.909476 25 H 3.002654 2.403128 1.770291 4.636957 2.811281 26 H 2.173409 1.771334 2.400974 2.872252 3.083599 27 H 1.105820 2.450240 4.334302 2.368642 1.771650 28 H 2.177220 4.325720 4.926187 1.767163 2.368288 29 H 3.259256 4.457816 3.604651 2.252806 3.933917 30 H 4.667287 6.088410 4.923884 3.973256 4.837651 21 22 23 24 25 21 H 0.000000 22 H 2.614579 0.000000 23 H 3.867010 2.535198 0.000000 24 H 4.612967 4.013307 3.036018 0.000000 25 H 4.528663 5.258390 5.406911 3.056487 0.000000 26 H 5.168014 7.040701 7.168063 5.528506 3.069323 27 H 4.209237 6.374745 7.355260 6.336661 3.921033 28 H 1.981316 4.554466 5.495152 5.562095 4.434220 29 H 3.683462 5.607197 5.167809 4.802582 4.154372 30 H 2.944415 4.050155 3.154137 4.128059 4.945875 26 27 28 29 30 26 H 0.000000 27 H 2.532720 0.000000 28 H 3.865841 2.628251 0.000000 29 H 3.150628 4.019372 2.902794 0.000000 30 H 5.223475 5.578471 3.523722 2.391753 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7095730 0.7243961 0.6213000 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7632856794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000030 -0.000183 -0.000019 Rot= 1.000000 0.000059 -0.000025 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148565001979E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.59D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.29D-06 Max=7.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013943 -0.001311372 -0.000281046 2 6 -0.000102604 -0.000541776 -0.000998817 3 6 0.000020154 0.000669780 -0.000366406 4 6 -0.000227772 0.000606484 0.000561379 5 6 -0.000176365 0.000263868 0.001550224 6 6 -0.000037350 -0.000970722 0.000095023 7 1 0.000010391 -0.000137307 0.000009460 8 1 -0.000023574 -0.000031843 -0.000141415 9 1 -0.000024945 0.000141297 0.000169019 10 1 0.000058133 -0.000164035 0.000010424 11 6 -0.000529160 -0.000444482 -0.000905424 12 6 -0.001253628 0.000465735 -0.001928678 13 6 -0.000309361 0.000529807 -0.000352145 14 6 0.000002769 0.000282007 0.000093727 15 6 0.001483123 0.000118144 0.001682231 16 6 0.001080791 0.000643410 0.000879846 17 1 -0.000094472 -0.000017498 -0.000147664 18 1 -0.000170498 -0.000101477 -0.000265972 19 1 0.000161288 -0.000138769 0.000266286 20 1 0.000116225 0.000204768 0.000013234 21 1 -0.000021231 -0.000081856 -0.000116455 22 1 -0.000004494 -0.000151358 -0.000058908 23 1 -0.000072515 -0.000057214 -0.000070665 24 1 -0.000009817 -0.000056511 0.000248728 25 1 -0.000169930 0.000193149 -0.000248463 26 1 -0.000026187 -0.000194924 -0.000046589 27 1 0.000152500 0.000020563 0.000166527 28 1 0.000253078 0.000152863 0.000196242 29 1 -0.000072149 -0.000022493 0.000046582 30 1 0.000001544 0.000131760 -0.000060282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928678 RMS 0.000512112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006251956 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.81975 # 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 2.155343 -0.612651 1.246730 2 6 0 1.323874 -1.604236 0.399527 3 6 0 0.722350 -0.940830 -0.843444 4 6 0 0.813252 0.584981 -0.683544 5 6 0 2.075941 1.300098 -0.444736 6 6 0 2.982133 0.375250 0.401805 7 1 0 1.471466 -0.038344 1.902826 8 1 0 1.961472 -2.452862 0.092818 9 1 0 2.572981 1.555884 -1.401792 10 1 0 3.625840 0.983935 1.060762 11 6 0 -2.794955 0.994806 0.301928 12 6 0 -1.486372 1.726896 -0.064340 13 6 0 -0.517376 0.751930 -0.589586 14 6 0 -0.841936 -0.705244 -0.946991 15 6 0 -1.857537 -1.383360 -0.040400 16 6 0 -2.538812 -0.390269 0.921878 17 1 0 -3.380386 1.613739 1.005740 18 1 0 -1.688802 2.537531 -0.791577 19 1 0 -2.627881 -1.879962 -0.661379 20 1 0 -1.905515 -0.269471 1.822588 21 1 0 0.520176 -2.033924 1.029391 22 1 0 2.826478 -1.178496 1.917410 23 1 0 3.660090 -0.189381 -0.264726 24 1 0 1.898785 2.261203 0.075511 25 1 0 -1.062389 2.223756 0.834194 26 1 0 -3.416594 0.881256 -0.606621 27 1 0 -3.496609 -0.819123 1.270370 28 1 0 -1.373785 -2.190417 0.544708 29 1 0 -1.165175 -0.808208 -2.002293 30 1 0 1.152328 -1.356512 -1.765657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546717 0.000000 3 C 2.555386 1.531964 0.000000 4 C 2.638463 2.495285 1.536857 0.000000 5 C 2.554598 3.116655 2.648195 1.470648 0.000000 6 C 1.540594 2.582285 2.896434 2.434340 1.546983 7 H 1.108142 2.175709 2.986244 2.740636 2.769091 8 H 2.180705 1.104884 2.167545 3.339107 3.792990 9 H 3.448425 3.845956 3.157558 2.134287 1.108347 10 H 2.178539 3.526316 3.970009 3.333528 2.183728 11 C 5.289803 4.871272 4.174925 3.762748 4.937240 12 C 4.522662 4.382818 3.549960 2.641147 3.607899 13 C 3.518176 3.149612 2.113480 1.344348 2.654574 14 C 3.715463 2.704076 1.585312 2.115120 3.575985 15 C 4.284145 3.219269 2.737979 3.379514 4.778774 16 C 4.710634 4.082512 3.748954 3.842503 5.101070 17 H 5.971531 5.731746 5.174721 4.636661 5.654534 18 H 5.371759 5.258249 4.232652 3.175594 3.978044 19 H 5.303413 4.100965 3.484130 4.232946 5.682047 20 H 4.115818 3.773016 3.803173 3.795060 4.843170 21 H 2.177389 1.107831 2.177898 3.143040 3.963478 22 H 1.104723 2.177852 3.479389 3.732008 3.505205 23 H 2.174378 2.810863 3.087054 2.979853 2.181852 24 H 3.113938 3.921367 3.532915 2.136414 1.107142 25 H 4.309198 4.531744 4.001795 2.916700 3.512537 26 H 6.059137 5.446286 4.528459 4.240907 5.510860 27 H 5.655772 4.961030 4.720449 4.936009 6.203708 28 H 3.928986 2.764426 2.807529 3.740932 5.006327 29 H 4.649757 3.549333 2.218845 2.755767 4.168426 30 H 3.260957 2.186051 1.099159 2.248408 3.107326 6 7 8 9 10 6 C 0.000000 7 H 2.169388 0.000000 8 H 3.022489 3.057144 0.000000 9 H 2.194143 3.830849 4.321787 0.000000 10 H 1.104119 2.528923 3.939366 2.738578 0.000000 11 C 5.811073 4.672539 5.878243 5.659701 6.465489 12 C 4.691671 3.966689 5.420581 4.277426 5.287018 13 C 3.656680 3.285139 4.108655 3.294894 4.465838 14 C 4.196454 3.730689 3.463303 4.120826 5.181256 15 C 5.168236 4.082579 3.968175 5.488354 6.073225 16 C 5.597976 4.143482 5.019381 5.942843 6.317488 17 H 6.510011 5.203326 6.775405 6.422004 7.034691 18 H 5.283678 4.886945 6.245853 4.415743 5.838684 19 H 6.139104 5.174104 4.686063 6.277119 7.090606 20 H 5.130633 3.385832 4.765804 5.812528 5.722525 21 H 3.501316 2.377011 1.769184 4.797018 4.330543 22 H 2.176101 1.770937 2.387756 4.307922 2.459457 23 H 1.105756 3.084018 2.852452 2.349612 1.770525 24 H 2.199302 2.968096 4.714513 1.770435 2.363229 25 H 4.467896 3.560827 5.618196 4.319907 4.854686 26 H 6.497436 5.571007 6.366251 6.079674 7.237857 27 H 6.644926 5.068667 5.817764 7.044220 7.350118 28 H 5.057381 3.817245 3.375948 5.779326 5.944668 29 H 4.937654 4.774361 4.107347 4.463558 5.962206 30 H 3.323414 3.911162 2.304480 3.260783 4.425448 11 12 13 14 15 11 C 0.000000 12 C 1.543534 0.000000 13 C 2.457876 1.471529 0.000000 14 C 2.874762 2.666398 1.535068 0.000000 15 C 2.579072 3.132416 2.580135 1.520918 0.000000 16 C 1.538954 2.561766 2.770441 2.543869 1.541540 17 H 1.105060 2.178340 3.388894 3.954057 3.520806 18 H 2.190737 1.107692 2.145091 3.355135 3.995763 19 H 3.036473 3.830003 3.374350 2.156649 1.107095 20 H 2.168387 2.778787 2.964586 2.998611 2.171123 21 H 4.548901 4.400710 3.385052 2.743506 2.687230 22 H 6.239674 5.565008 4.603577 4.678249 5.080845 23 H 6.587184 5.495302 4.294510 4.582558 5.649788 24 H 4.866849 3.429917 2.925421 4.166157 5.235095 25 H 2.189843 1.110853 2.119071 3.435151 3.795848 26 H 1.106702 2.175990 2.902151 3.043304 2.807089 27 H 2.172679 3.507808 3.847528 3.460773 2.173256 28 H 3.496328 3.965975 3.267639 2.171122 1.108020 29 H 3.349101 3.207114 2.202139 1.108489 2.158515 30 H 5.038318 4.400525 2.935401 2.251988 3.469368 16 17 18 19 20 16 C 0.000000 17 H 2.175161 0.000000 18 H 3.497207 2.635374 0.000000 19 H 2.175735 3.943538 4.518083 0.000000 20 H 1.107671 2.527640 3.841886 3.047226 0.000000 21 H 3.474272 5.340448 5.393858 3.576684 3.102649 22 H 5.513504 6.866795 6.444782 6.073898 4.819448 23 H 6.314647 7.377914 6.026961 6.523340 5.944682 24 H 5.238216 5.399461 3.701213 6.179236 4.891757 25 H 3.003438 2.403053 1.770305 4.639829 2.811399 26 H 2.173381 1.771313 2.400567 2.872176 3.083599 27 H 1.105775 2.449969 4.334388 2.368907 1.771621 28 H 2.177172 4.325575 4.923250 1.767423 2.367646 29 H 3.257656 4.452106 3.596386 2.255264 3.932945 30 H 4.667010 6.086750 4.917766 3.972834 4.838136 21 22 23 24 25 21 H 0.000000 22 H 2.615217 0.000000 23 H 3.864729 2.536724 0.000000 24 H 4.610700 4.010577 3.036991 0.000000 25 H 4.546477 5.279390 5.415963 3.057049 0.000000 26 H 5.164587 7.041964 7.165375 5.533788 3.069289 27 H 4.203377 6.366258 7.346525 6.326639 3.921070 28 H 1.961249 4.533267 5.477155 5.544978 4.434602 29 H 3.678844 5.606646 5.165779 4.808992 4.153195 30 H 2.944621 4.049623 3.147040 4.127343 4.947981 26 27 28 29 30 26 H 0.000000 27 H 2.533926 0.000000 28 H 3.864427 2.629337 0.000000 29 H 3.141827 4.018212 2.905380 0.000000 30 H 5.217855 5.578428 3.523412 2.393210 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096414 0.7249422 0.6213514 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8044826734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000032 -0.000172 -0.000018 Rot= 1.000000 0.000055 -0.000025 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145690304849E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.58D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.51D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034420 -0.001278018 -0.000287336 2 6 -0.000042983 -0.000541177 -0.000978180 3 6 0.000023297 0.000614884 -0.000341846 4 6 -0.000227322 0.000551854 0.000541977 5 6 -0.000216390 0.000270395 0.001523944 6 6 -0.000045623 -0.000878587 0.000102598 7 1 0.000014016 -0.000138327 0.000010980 8 1 -0.000016588 -0.000029733 -0.000139774 9 1 -0.000028641 0.000141546 0.000168863 10 1 0.000051380 -0.000151296 0.000012297 11 6 -0.000495359 -0.000392714 -0.000858596 12 6 -0.001178618 0.000428668 -0.001864862 13 6 -0.000303436 0.000475386 -0.000349888 14 6 -0.000001684 0.000235848 0.000100923 15 6 0.001382100 0.000138388 0.001607731 16 6 0.001008986 0.000655501 0.000830346 17 1 -0.000086720 -0.000013508 -0.000139340 18 1 -0.000158974 -0.000100763 -0.000254962 19 1 0.000151873 -0.000126532 0.000254557 20 1 0.000107537 0.000197357 0.000010828 21 1 -0.000013176 -0.000082999 -0.000112561 22 1 0.000003159 -0.000146781 -0.000062040 23 1 -0.000067495 -0.000044672 -0.000067176 24 1 -0.000018423 -0.000057118 0.000243053 25 1 -0.000160136 0.000181783 -0.000242264 26 1 -0.000025117 -0.000181320 -0.000041549 27 1 0.000143120 0.000025885 0.000157456 28 1 0.000234479 0.000147793 0.000186327 29 1 -0.000067913 -0.000026639 0.000045944 30 1 0.000000229 0.000124897 -0.000057447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864862 RMS 0.000489201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006487436 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 9.99513 # 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 2.155629 -0.618874 1.245302 2 6 0 1.323787 -1.606913 0.394761 3 6 0 0.722458 -0.937911 -0.845075 4 6 0 0.812131 0.587566 -0.680919 5 6 0 2.074757 1.301425 -0.437286 6 6 0 2.981883 0.371099 0.402353 7 1 0 1.472334 -0.046416 1.903600 8 1 0 1.960786 -2.454723 0.084602 9 1 0 2.571450 1.564390 -1.392571 10 1 0 3.628922 0.975599 1.061856 11 6 0 -2.797322 0.993027 0.297799 12 6 0 -1.492037 1.728882 -0.073393 13 6 0 -0.518831 0.754094 -0.591328 14 6 0 -0.841899 -0.704138 -0.946497 15 6 0 -1.850945 -1.382574 -0.032613 16 6 0 -2.533999 -0.387047 0.925853 17 1 0 -3.385427 1.613429 0.998007 18 1 0 -1.698167 2.532687 -0.807164 19 1 0 -2.620344 -1.887774 -0.647582 20 1 0 -1.898807 -0.258041 1.824096 21 1 0 0.519675 -2.038863 1.022916 22 1 0 2.826954 -1.187065 1.913772 23 1 0 3.656567 -0.191976 -0.268837 24 1 0 1.897339 2.258635 0.090032 25 1 0 -1.070956 2.234819 0.821305 26 1 0 -3.418710 0.870934 -0.609806 27 1 0 -3.488957 -0.817870 1.279527 28 1 0 -1.359992 -2.182869 0.556217 29 1 0 -1.169113 -0.809868 -2.000000 30 1 0 1.152400 -1.349463 -1.769232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546480 0.000000 3 C 2.554493 1.531781 0.000000 4 C 2.640230 2.496922 1.536903 0.000000 5 C 2.554445 3.116840 2.647571 1.470774 0.000000 6 C 1.540554 2.581060 2.893887 2.434782 1.547054 7 H 1.108131 2.175732 2.985345 2.741813 2.767550 8 H 2.180718 1.104874 2.167596 3.340802 3.793943 9 H 3.449337 3.848166 3.159119 2.134440 1.108343 10 H 2.178667 3.525341 3.968052 3.334988 2.183808 11 C 5.294120 4.873667 4.174151 3.761707 4.936863 12 C 4.533914 4.390395 3.551235 2.642135 3.610700 13 C 3.522922 3.153088 2.113780 1.344328 2.655184 14 C 3.714354 2.702624 1.584977 2.115384 3.576097 15 C 4.274218 3.211215 2.735000 3.375460 4.772709 16 C 4.706208 4.080765 3.747552 3.837730 5.094086 17 H 5.978932 5.736829 5.175037 4.635804 5.654293 18 H 5.384858 5.264325 4.231538 3.178211 3.985947 19 H 5.291789 4.089197 3.480743 4.232057 5.679718 20 H 4.111405 3.774595 3.802331 3.786731 4.830631 21 H 2.177653 1.108042 2.177752 3.144315 3.963332 22 H 1.104704 2.177883 3.478824 3.733798 3.505118 23 H 2.174321 2.807894 3.081796 2.977972 2.181913 24 H 3.111497 3.919730 3.531667 2.136472 1.107155 25 H 4.328300 4.547048 4.007415 2.918242 3.514368 26 H 6.060875 5.444278 4.525102 4.240916 5.513009 27 H 5.648196 4.956603 4.718513 4.931324 6.196271 28 H 3.909029 2.749629 2.801809 3.731479 4.992480 29 H 4.649986 3.547494 2.219975 2.760095 4.174006 30 H 3.260006 2.185983 1.099223 2.247730 3.106772 6 7 8 9 10 6 C 0.000000 7 H 2.169516 0.000000 8 H 3.021403 3.057332 0.000000 9 H 2.194118 3.829817 4.325300 0.000000 10 H 1.104094 2.530597 3.937615 2.736628 0.000000 11 C 5.813514 4.678568 5.879798 5.657519 6.471531 12 C 4.699561 3.980914 5.426739 4.275420 5.299099 13 C 3.659110 3.290929 4.111190 3.293692 4.470563 14 C 4.194859 3.729789 3.461612 4.122639 5.181047 15 C 5.159534 4.071661 3.961380 5.485586 6.065294 16 C 5.592298 4.137961 5.018573 5.937070 6.313232 17 H 6.514662 5.212775 6.779835 6.418851 7.043579 18 H 5.295117 4.904292 6.249595 4.417004 5.856248 19 H 6.131054 5.162280 4.673786 6.279106 7.083389 20 H 5.122334 3.378712 4.769455 5.800982 5.714776 21 H 3.500784 2.377606 1.769230 4.798728 4.330811 22 H 2.176296 1.770926 2.388110 4.309024 2.458867 23 H 1.105779 3.084079 2.849670 2.350549 1.770519 24 H 2.199220 2.963598 4.713788 1.770456 2.364107 25 H 4.480455 3.583814 5.632584 4.314840 4.871587 26 H 6.499376 5.575038 6.362482 6.080758 7.243930 27 H 6.637383 5.059547 5.814364 7.038736 7.343577 28 H 5.039673 3.794989 3.365098 5.770265 5.926285 29 H 4.939307 4.774745 4.104556 4.471899 5.965232 30 H 3.320109 3.910240 2.304732 3.262838 4.422005 11 12 13 14 15 11 C 0.000000 12 C 1.543709 0.000000 13 C 2.457470 1.471597 0.000000 14 C 2.872685 2.665442 1.535239 0.000000 15 C 2.578426 3.132354 2.579155 1.521063 0.000000 16 C 1.538959 2.561510 2.768563 2.543510 1.541523 17 H 1.105015 2.178567 3.388483 3.952436 3.520348 18 H 2.190808 1.107705 2.144951 3.351066 3.994063 19 H 3.037117 3.831837 3.376239 2.157130 1.106972 20 H 2.168429 2.777371 2.960240 2.998707 2.171229 21 H 4.551991 4.409624 3.388936 2.741161 2.676695 22 H 6.244730 5.577208 4.608459 4.677055 5.070441 23 H 6.586197 5.498729 4.293367 4.577962 5.639682 24 H 4.866701 3.434416 2.926734 4.166035 5.227148 25 H 2.190080 1.110750 2.119651 3.437305 3.797775 26 H 1.106696 2.176208 2.902291 3.038777 2.805234 27 H 2.172900 3.507710 3.846143 3.460497 2.173405 28 H 3.495571 3.964296 3.263459 2.170994 1.108255 29 H 3.343856 3.203334 2.202998 1.108203 2.159513 30 H 5.035889 4.398309 2.933499 2.251791 3.469440 16 17 18 19 20 16 C 0.000000 17 H 2.175325 0.000000 18 H 3.496685 2.636385 0.000000 19 H 2.176082 3.943569 4.518446 0.000000 20 H 1.107679 2.528806 3.840826 3.047267 0.000000 21 H 3.473160 5.346931 5.400656 3.559930 3.108419 22 H 5.509612 6.875686 6.458851 6.060081 4.817047 23 H 6.307808 7.379299 6.032144 6.512971 5.936911 24 H 5.228287 5.398919 3.715875 6.176264 4.873536 25 H 3.004265 2.402941 1.770319 4.642629 2.811633 26 H 2.173357 1.771290 2.400133 2.872157 3.083597 27 H 1.105730 2.449732 4.334448 2.369162 1.771593 28 H 2.177131 4.325442 4.920329 1.767682 2.367024 29 H 3.256118 4.446624 3.588235 2.257651 3.932006 30 H 4.666825 6.085081 4.911455 3.972590 4.838705 21 22 23 24 25 21 H 0.000000 22 H 2.615860 0.000000 23 H 3.862604 2.538157 0.000000 24 H 4.608332 4.007874 3.037954 0.000000 25 H 4.564550 5.300611 5.424686 3.057140 0.000000 26 H 5.161742 7.043587 7.162792 5.538580 3.069236 27 H 4.198309 6.358404 7.338099 6.316009 3.921175 28 H 1.942084 4.512770 5.459874 5.527611 4.435063 29 H 3.674296 5.606107 5.163904 4.815296 4.152050 30 H 2.944775 4.049077 3.140353 4.126762 4.949875 26 27 28 29 30 26 H 0.000000 27 H 2.535069 0.000000 28 H 3.863114 2.630379 0.000000 29 H 3.133436 4.017094 2.907888 0.000000 30 H 5.212434 5.578504 3.523405 2.394543 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096864 0.7254606 0.6213800 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8423382626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000033 -0.000161 -0.000017 Rot= 1.000000 0.000051 -0.000026 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142944638906E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.57D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.28D-06 Max=7.45D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.09D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.89D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078538 -0.001242738 -0.000292520 2 6 0.000012109 -0.000538577 -0.000956659 3 6 0.000025749 0.000563256 -0.000317976 4 6 -0.000226092 0.000500773 0.000523141 5 6 -0.000250904 0.000273995 0.001493805 6 6 -0.000052001 -0.000792165 0.000109318 7 1 0.000017293 -0.000138772 0.000012101 8 1 -0.000010079 -0.000027541 -0.000137899 9 1 -0.000031944 0.000140844 0.000168174 10 1 0.000045157 -0.000139153 0.000013987 11 6 -0.000463839 -0.000344312 -0.000813525 12 6 -0.001107017 0.000393786 -0.001800199 13 6 -0.000296787 0.000424890 -0.000345501 14 6 -0.000005620 0.000193740 0.000107964 15 6 0.001284913 0.000155902 0.001534484 16 6 0.000939419 0.000663674 0.000782279 17 1 -0.000079491 -0.000009786 -0.000131367 18 1 -0.000148028 -0.000099810 -0.000244001 19 1 0.000142609 -0.000114955 0.000242906 20 1 0.000099223 0.000189869 0.000008614 21 1 -0.000005540 -0.000083796 -0.000108697 22 1 0.000010037 -0.000141958 -0.000064674 23 1 -0.000062613 -0.000033179 -0.000063606 24 1 -0.000025891 -0.000057646 0.000236689 25 1 -0.000150782 0.000170843 -0.000235839 26 1 -0.000024144 -0.000168347 -0.000036895 27 1 0.000133989 0.000030557 0.000148618 28 1 0.000216602 0.000142444 0.000176638 29 1 -0.000063815 -0.000030160 0.000045284 30 1 -0.000001053 0.000118321 -0.000054641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800199 RMS 0.000467193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006731477 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.17051 # 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 2.156146 -0.625205 1.243783 2 6 0 1.323971 -1.609699 0.389884 3 6 0 0.722583 -0.935113 -0.846662 4 6 0 0.810965 0.590018 -0.678266 5 6 0 2.073353 1.302825 -0.429646 6 6 0 2.981595 0.367184 0.402961 7 1 0 1.473419 -0.054866 1.904487 8 1 0 1.960462 -2.456551 0.076113 9 1 0 2.569684 1.573250 -1.383029 10 1 0 3.631770 0.967583 1.063087 11 6 0 -2.799646 0.991404 0.293702 12 6 0 -1.497608 1.730788 -0.082538 13 6 0 -0.520320 0.756110 -0.593124 14 6 0 -0.841882 -0.703189 -0.945944 15 6 0 -1.844535 -1.381671 -0.024835 16 6 0 -2.529311 -0.383640 0.929773 17 1 0 -3.390269 1.613312 0.990377 18 1 0 -1.707322 2.527675 -0.822830 19 1 0 -2.612976 -1.895252 -0.633816 20 1 0 -1.892292 -0.246523 1.825527 21 1 0 0.519584 -2.044086 1.016380 22 1 0 2.827860 -1.195749 1.909826 23 1 0 3.653179 -0.194019 -0.272929 24 1 0 1.895391 2.255957 0.104862 25 1 0 -1.079373 2.245759 0.808206 26 1 0 -3.420852 0.860897 -0.612847 27 1 0 -3.481478 -0.816283 1.288583 28 1 0 -1.346626 -2.175257 0.567664 29 1 0 -1.172992 -0.811809 -1.997641 30 1 0 1.152401 -1.342479 -1.772812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546249 0.000000 3 C 2.553645 1.531593 0.000000 4 C 2.642073 2.498574 1.536942 0.000000 5 C 2.554313 3.117049 2.647045 1.470894 0.000000 6 C 1.540514 2.579913 2.891482 2.435229 1.547114 7 H 1.108121 2.175744 2.984528 2.743234 2.766120 8 H 2.180728 1.104867 2.167633 3.342456 3.794923 9 H 3.450270 3.850479 3.160911 2.134603 1.108339 10 H 2.178782 3.524418 3.966202 3.336437 2.183874 11 C 5.298674 4.876392 4.173487 3.760631 4.936227 12 C 4.545299 4.398106 3.552486 2.643059 3.613226 13 C 3.527850 3.156701 2.114077 1.344305 2.655703 14 C 3.713376 2.701317 1.584675 2.115642 3.576206 15 C 4.264632 3.203657 2.732198 3.371381 4.766575 16 C 4.702176 4.079520 3.746285 3.832916 5.086914 17 H 5.986476 5.742164 5.175397 4.634854 5.653674 18 H 5.397955 5.270415 4.230355 3.180752 3.993539 19 H 5.280428 4.077874 3.477517 4.231066 5.677241 20 H 4.107515 3.776727 3.801620 3.778410 4.817948 21 H 2.177905 1.108255 2.177603 3.145669 3.963206 22 H 1.104687 2.177903 3.478268 3.735646 3.505036 23 H 2.174269 2.805116 3.076813 2.976103 2.181960 24 H 3.109056 3.918042 3.530411 2.136498 1.107173 25 H 4.347498 4.562413 4.012926 2.919667 3.515833 26 H 6.062877 5.442670 4.521988 4.240982 5.514993 27 H 5.641039 4.952727 4.716727 4.926585 6.188624 28 H 3.889628 2.735608 2.796409 3.722135 4.978749 29 H 4.650248 3.545663 2.221072 2.764408 4.179598 30 H 3.259115 2.185885 1.099294 2.247032 3.106425 6 7 8 9 10 6 C 0.000000 7 H 2.169632 0.000000 8 H 3.020434 3.057491 0.000000 9 H 2.194089 3.828880 4.328919 0.000000 10 H 1.104071 2.532160 3.935998 2.734656 0.000000 11 C 5.815870 4.684911 5.881697 5.655058 6.477317 12 C 4.707270 3.995476 5.432975 4.273051 5.310882 13 C 3.661538 3.297080 4.113799 3.292385 4.475222 14 C 4.193355 3.729061 3.460059 4.124561 5.180854 15 C 5.151023 4.060975 3.955194 5.482845 6.057433 16 C 5.586712 4.132796 5.018342 5.931124 6.308922 17 H 6.519091 5.222440 6.784540 6.415272 7.052042 18 H 5.306244 4.921878 6.253259 4.417865 5.873370 19 H 6.123133 5.150595 4.662123 6.281067 7.076169 20 H 5.114207 3.372088 4.773718 5.789270 5.707069 21 H 3.500286 2.378136 1.769282 4.800542 4.331054 22 H 2.176473 1.770918 2.388411 4.310094 2.458300 23 H 1.105803 3.084130 2.847134 2.351493 1.770513 24 H 2.199129 2.959157 4.713045 1.770475 2.364977 25 H 4.492742 3.607139 5.646970 4.309222 4.888105 26 H 6.501304 5.579380 6.359140 6.081707 7.249801 27 H 6.629950 5.050752 5.811649 7.033061 7.336983 28 H 5.022413 3.773037 3.355232 5.761424 5.908241 29 H 4.941003 4.775254 4.101727 4.480388 5.968252 30 H 3.317060 3.909415 2.304917 3.265287 4.418821 11 12 13 14 15 11 C 0.000000 12 C 1.543874 0.000000 13 C 2.457061 1.471661 0.000000 14 C 2.870750 2.664524 1.535395 0.000000 15 C 2.577826 3.132265 2.578101 1.521214 0.000000 16 C 1.538965 2.561248 2.766638 2.543196 1.541512 17 H 1.104971 2.178787 3.388049 3.950923 3.519925 18 H 2.190878 1.107719 2.144803 3.347032 3.992319 19 H 3.037749 3.833551 3.377956 2.157594 1.106853 20 H 2.168465 2.776012 2.955918 2.998826 2.171332 21 H 4.555629 4.418864 3.393081 2.739035 2.666831 22 H 6.250145 5.589616 4.613547 4.676007 5.060510 23 H 6.585229 5.501976 4.292244 4.573595 5.630002 24 H 4.866018 3.438512 2.927864 4.165742 5.218832 25 H 2.190311 1.110649 2.120217 3.439439 3.799695 26 H 1.106689 2.176420 2.902491 3.034535 2.803505 27 H 2.173111 3.507603 3.844697 3.460255 2.173548 28 H 3.494863 3.962669 3.259313 2.170890 1.108489 29 H 3.338837 3.199654 2.203864 1.107925 2.160480 30 H 5.033505 4.395969 2.931508 2.251570 3.469667 16 17 18 19 20 16 C 0.000000 17 H 2.175486 0.000000 18 H 3.496147 2.637441 0.000000 19 H 2.176415 3.943629 4.518652 0.000000 20 H 1.107686 2.529900 3.839816 3.047304 0.000000 21 H 3.472800 5.353895 5.407662 3.543760 3.114980 22 H 5.506296 6.884863 6.472956 6.046662 4.815389 23 H 6.301240 7.380552 6.036967 6.503009 5.929462 24 H 5.217848 5.397715 3.730145 6.172808 4.854857 25 H 3.005136 2.402794 1.770332 4.645357 2.811984 26 H 2.173337 1.771268 2.399673 2.872187 3.083592 27 H 1.105688 2.449526 4.334484 2.369406 1.771566 28 H 2.177099 4.325323 4.917433 1.767937 2.366429 29 H 3.254640 4.441371 3.580201 2.259961 3.931100 30 H 4.666727 6.083401 4.904954 3.972523 4.839351 21 22 23 24 25 21 H 0.000000 22 H 2.616497 0.000000 23 H 3.860632 2.539495 0.000000 24 H 4.605875 4.005205 3.038902 0.000000 25 H 4.582878 5.322030 5.433085 3.056798 0.000000 26 H 5.159491 7.045571 7.160328 5.542900 3.069163 27 H 4.194054 6.351195 7.329997 6.304805 3.921348 28 H 1.923874 4.493013 5.443340 5.510038 4.435614 29 H 3.669829 5.605580 5.162191 4.821481 4.150935 30 H 2.944878 4.048520 3.134086 4.126310 4.951558 26 27 28 29 30 26 H 0.000000 27 H 2.536147 0.000000 28 H 3.861898 2.631374 0.000000 29 H 3.125455 4.016017 2.910314 0.000000 30 H 5.207209 5.578697 3.523703 2.395749 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097117 0.7259485 0.6213851 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8766871849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000035 -0.000150 -0.000017 Rot= 1.000000 0.000048 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140323289018E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.56D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.40D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=2.74D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118534 -0.001205574 -0.000296556 2 6 0.000062507 -0.000533939 -0.000934051 3 6 0.000027558 0.000514831 -0.000294739 4 6 -0.000224095 0.000453161 0.000504849 5 6 -0.000280132 0.000274883 0.001460024 6 6 -0.000056612 -0.000711444 0.000115062 7 1 0.000020247 -0.000138642 0.000012857 8 1 -0.000004083 -0.000025282 -0.000135757 9 1 -0.000034864 0.000139265 0.000166958 10 1 0.000039459 -0.000127628 0.000015469 11 6 -0.000434472 -0.000299349 -0.000770197 12 6 -0.001038746 0.000360966 -0.001734732 13 6 -0.000289467 0.000378214 -0.000339132 14 6 -0.000009061 0.000155579 0.000114711 15 6 0.001191499 0.000170811 0.001462322 16 6 0.000872331 0.000668071 0.000735696 17 1 -0.000072772 -0.000006351 -0.000123749 18 1 -0.000137640 -0.000098626 -0.000233089 19 1 0.000133497 -0.000104006 0.000231322 20 1 0.000091315 0.000182326 0.000006567 21 1 0.000001632 -0.000084223 -0.000104856 22 1 0.000016167 -0.000136904 -0.000066828 23 1 -0.000057900 -0.000022725 -0.000059990 24 1 -0.000032264 -0.000058082 0.000229701 25 1 -0.000141866 0.000160309 -0.000229191 26 1 -0.000023242 -0.000156016 -0.000032614 27 1 0.000125153 0.000034604 0.000140048 28 1 0.000199453 0.000136838 0.000167157 29 1 -0.000059847 -0.000033080 0.000044588 30 1 -0.000002289 0.000112013 -0.000051850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734732 RMS 0.000445991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.006986123 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.34590 # 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 2.156894 -0.631634 1.242172 2 6 0 1.324425 -1.612586 0.384898 3 6 0 0.722722 -0.932433 -0.848201 4 6 0 0.809756 0.592336 -0.675584 5 6 0 2.071736 1.304288 -0.421831 6 6 0 2.981275 0.363504 0.403626 7 1 0 1.474719 -0.063679 1.905476 8 1 0 1.960503 -2.458335 0.067355 9 1 0 2.567689 1.582432 -1.373182 10 1 0 3.634390 0.959892 1.064454 11 6 0 -2.801929 0.989937 0.289638 12 6 0 -1.503086 1.732612 -0.091765 13 6 0 -0.521841 0.757980 -0.594966 14 6 0 -0.841884 -0.702393 -0.945329 15 6 0 -1.838316 -1.380654 -0.017075 16 6 0 -2.524755 -0.380055 0.933635 17 1 0 -3.394918 1.613388 0.982849 18 1 0 -1.716266 2.522501 -0.838561 19 1 0 -2.605794 -1.902388 -0.620102 20 1 0 -1.885976 -0.234932 1.826879 21 1 0 0.519912 -2.049586 1.009791 22 1 0 2.829190 -1.204532 1.905579 23 1 0 3.649932 -0.195518 -0.276995 24 1 0 1.892962 2.253169 0.119968 25 1 0 -1.087639 2.256570 0.794911 26 1 0 -3.423023 0.851147 -0.615747 27 1 0 -3.474180 -0.814369 1.297529 28 1 0 -1.333708 -2.167603 0.579034 29 1 0 -1.176809 -0.814015 -1.995215 30 1 0 1.152330 -1.335562 -1.776394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546024 0.000000 3 C 2.552839 1.531400 0.000000 4 C 2.643988 2.500238 1.536976 0.000000 5 C 2.554202 3.117281 2.646612 1.471006 0.000000 6 C 1.540475 2.578844 2.889219 2.435684 1.547164 7 H 1.108111 2.175744 2.983785 2.744887 2.764800 8 H 2.180733 1.104862 2.167654 3.344065 3.795920 9 H 3.451219 3.852881 3.162919 2.134774 1.108333 10 H 2.178883 3.523546 3.964461 3.337871 2.183927 11 C 5.303465 4.879447 4.172931 3.759523 4.935344 12 C 4.556808 4.405948 3.553714 2.643920 3.615489 13 C 3.532948 3.160446 2.114371 1.344280 2.656138 14 C 3.712524 2.700158 1.584407 2.115893 3.576311 15 C 4.255401 3.196608 2.729576 3.367286 4.760383 16 C 4.698545 4.078778 3.745153 3.828067 5.079570 17 H 5.994163 5.747752 5.175800 4.633814 5.652696 18 H 5.411042 5.276513 4.229104 3.183219 4.000833 19 H 5.269352 4.067017 3.474458 4.229978 5.674625 20 H 4.104150 3.779407 3.801035 3.770102 4.805140 21 H 2.178141 1.108468 2.177452 3.147103 3.963101 22 H 1.104674 2.177912 3.477722 3.737547 3.504961 23 H 2.174219 2.802529 3.072113 2.974254 2.181994 24 H 3.106621 3.916311 3.529147 2.136493 1.107196 25 H 4.366779 4.577831 4.018329 2.920983 3.516952 26 H 6.065144 5.441464 4.519114 4.241106 5.516821 27 H 5.634310 4.949409 4.715091 4.921799 6.180784 28 H 3.870821 2.722389 2.791334 3.712920 4.965159 29 H 4.650539 3.543843 2.222135 2.768699 4.185188 30 H 3.258282 2.185759 1.099372 2.246315 3.106277 6 7 8 9 10 6 C 0.000000 7 H 2.169736 0.000000 8 H 3.019574 3.057622 0.000000 9 H 2.194057 3.828036 4.332622 0.000000 10 H 1.104052 2.533613 3.934511 2.732668 0.000000 11 C 5.818150 4.691562 5.883940 5.652329 6.482857 12 C 4.714803 4.010356 5.439284 4.270339 5.322368 13 C 3.663963 3.303571 4.116477 3.290978 4.479810 14 C 4.191940 3.728497 3.458647 4.126581 5.180680 15 C 5.142717 4.050534 3.949627 5.480126 6.049658 16 C 5.581233 4.127997 5.018688 5.925010 6.304573 17 H 6.523309 5.232318 6.789521 6.411281 7.060091 18 H 5.317066 4.939680 6.256839 4.418350 5.890053 19 H 6.115360 5.139064 4.651101 6.282995 7.068965 20 H 5.106262 3.365972 4.778582 5.777398 5.699415 21 H 3.499821 2.378599 1.769340 4.802448 4.331272 22 H 2.176633 1.770915 2.388662 4.311128 2.457757 23 H 1.105826 3.084172 2.844835 2.352441 1.770508 24 H 2.199028 2.954784 4.712282 1.770493 2.365838 25 H 4.504761 3.630783 5.661346 4.303082 4.904241 26 H 6.503226 5.584026 6.356230 6.082525 7.255479 27 H 6.622639 5.042294 5.809624 7.027199 7.330354 28 H 5.005632 3.751427 3.346367 5.752809 5.890573 29 H 4.942738 4.775876 4.098868 4.489003 5.971261 30 H 3.314265 3.908681 2.305033 3.268104 4.415897 11 12 13 14 15 11 C 0.000000 12 C 1.544030 0.000000 13 C 2.456650 1.471720 0.000000 14 C 2.868954 2.663646 1.535536 0.000000 15 C 2.577271 3.132153 2.576979 1.521371 0.000000 16 C 1.538973 2.560980 2.764672 2.542924 1.541508 17 H 1.104929 2.179000 3.387594 3.949518 3.519538 18 H 2.190947 1.107733 2.144649 3.343034 3.990533 19 H 3.038362 3.835144 3.379504 2.158040 1.106739 20 H 2.168498 2.774712 2.951622 2.998964 2.171432 21 H 4.559819 4.428428 3.397488 2.737136 2.657661 22 H 6.255914 5.602216 4.618830 4.675105 5.051062 23 H 6.584291 5.505052 4.291148 4.569464 5.620763 24 H 4.864827 3.442231 2.928821 4.165284 5.210172 25 H 2.190536 1.110551 2.120768 3.441554 3.801610 26 H 1.106681 2.176625 2.902752 3.030575 2.801900 27 H 2.173313 3.507487 3.843192 3.460048 2.173686 28 H 3.494207 3.961103 3.255217 2.170810 1.108722 29 H 3.334039 3.196074 2.204734 1.107653 2.161414 30 H 5.031163 4.393507 2.929426 2.251325 3.470043 16 17 18 19 20 16 C 0.000000 17 H 2.175643 0.000000 18 H 3.495592 2.638540 0.000000 19 H 2.176733 3.943710 4.518697 0.000000 20 H 1.107694 2.530924 3.838854 3.047338 0.000000 21 H 3.473202 5.361343 5.414875 3.528209 3.122323 22 H 5.503560 6.894319 6.487083 6.033666 4.814468 23 H 6.294954 7.381684 6.041445 6.493476 5.922340 24 H 5.206933 5.395884 3.744040 6.168887 4.835758 25 H 3.006050 2.402611 1.770345 4.648009 2.812451 26 H 2.173322 1.771246 2.399185 2.872253 3.083586 27 H 1.105647 2.449349 4.334495 2.369639 1.771539 28 H 2.177076 4.325222 4.914570 1.768183 2.365869 29 H 3.253220 4.436345 3.572282 2.262186 3.930224 30 H 4.666713 6.081710 4.898267 3.972631 4.840069 21 22 23 24 25 21 H 0.000000 22 H 2.617120 0.000000 23 H 3.858810 2.540740 0.000000 24 H 4.603342 4.002578 3.039835 0.000000 25 H 4.601454 5.343628 5.441167 3.056066 0.000000 26 H 5.157845 7.047913 7.157999 5.546768 3.069070 27 H 4.190623 6.344637 7.322231 6.293064 3.921590 28 H 1.906669 4.474030 5.427575 5.492301 4.436266 29 H 3.665455 5.605063 5.160644 4.827537 4.149849 30 H 2.944930 4.047957 3.128245 4.125981 4.953028 26 27 28 29 30 26 H 0.000000 27 H 2.537161 0.000000 28 H 3.860776 2.632318 0.000000 29 H 3.117879 4.014981 2.912658 0.000000 30 H 5.202177 5.579000 3.524304 2.396828 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097214 0.7264032 0.6213658 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9073954749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000036 -0.000139 -0.000018 Rot= 1.000000 0.000044 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137822045247E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.55D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.10D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.34D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.03D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154515 -0.001166606 -0.000299405 2 6 0.000108036 -0.000527236 -0.000910162 3 6 0.000028772 0.000469527 -0.000272095 4 6 -0.000221360 0.000408917 0.000487055 5 6 -0.000304313 0.000273290 0.001422845 6 6 -0.000059598 -0.000636379 0.000119712 7 1 0.000022910 -0.000137942 0.000013286 8 1 0.000001364 -0.000022978 -0.000133320 9 1 -0.000037415 0.000136888 0.000165223 10 1 0.000034278 -0.000116737 0.000016727 11 6 -0.000407100 -0.000257850 -0.000728560 12 6 -0.000973703 0.000330096 -0.001668519 13 6 -0.000281529 0.000335245 -0.000330956 14 6 -0.000012028 0.000121244 0.000121008 15 6 0.001101852 0.000183220 0.001391126 16 6 0.000807917 0.000668843 0.000690629 17 1 -0.000066545 -0.000003220 -0.000116483 18 1 -0.000127789 -0.000097223 -0.000222227 19 1 0.000124547 -0.000093670 0.000219806 20 1 0.000083836 0.000174743 0.000004663 21 1 0.000008290 -0.000084253 -0.000101030 22 1 0.000021579 -0.000131641 -0.000068521 23 1 -0.000053390 -0.000013289 -0.000056363 24 1 -0.000037595 -0.000058414 0.000222160 25 1 -0.000133377 0.000150159 -0.000222325 26 1 -0.000022385 -0.000144329 -0.000028689 27 1 0.000116647 0.000038051 0.000131765 28 1 0.000183051 0.000131013 0.000157875 29 1 -0.000056004 -0.000035428 0.000043841 30 1 -0.000003464 0.000105959 -0.000049062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668519 RMS 0.000425501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007254182 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.52128 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157872 -0.638152 1.240469 2 6 0 1.325147 -1.615570 0.379808 3 6 0 0.722872 -0.929872 -0.849689 4 6 0 0.808506 0.594524 -0.672871 5 6 0 2.069917 1.305806 -0.413853 6 6 0 2.980929 0.360056 0.404347 7 1 0 1.476231 -0.072838 1.906557 8 1 0 1.960909 -2.460068 0.058338 9 1 0 2.565467 1.591901 -1.363046 10 1 0 3.636788 0.952529 1.065951 11 6 0 -2.804175 0.988624 0.285608 12 6 0 -1.508471 1.734356 -0.101063 13 6 0 -0.523391 0.759708 -0.596846 14 6 0 -0.841905 -0.701744 -0.944649 15 6 0 -1.832294 -1.379528 -0.009340 16 6 0 -2.520336 -0.376301 0.937436 17 1 0 -3.399381 1.613655 0.975424 18 1 0 -1.724999 2.517169 -0.854339 19 1 0 -2.598811 -1.909176 -0.606460 20 1 0 -1.879858 -0.223280 1.828152 21 1 0 0.520661 -2.055356 1.003155 22 1 0 2.830938 -1.213398 1.901040 23 1 0 3.646833 -0.196486 -0.281026 24 1 0 1.890077 2.250269 0.135319 25 1 0 -1.095757 2.267247 0.781436 26 1 0 -3.425224 0.841686 -0.618511 27 1 0 -3.467070 -0.812140 1.306362 28 1 0 -1.321254 -2.159926 0.590314 29 1 0 -1.180561 -0.816474 -1.992723 30 1 0 1.152182 -1.328712 -1.779972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545805 0.000000 3 C 2.552075 1.531203 0.000000 4 C 2.645969 2.501913 1.537004 0.000000 5 C 2.554112 3.117534 2.646268 1.471111 0.000000 6 C 1.540436 2.577851 2.887099 2.436144 1.547203 7 H 1.108101 2.175732 2.983111 2.746758 2.763589 8 H 2.180736 1.104859 2.167659 3.345629 3.796926 9 H 3.452182 3.855361 3.165127 2.134951 1.108327 10 H 2.178971 3.522728 3.962830 3.339289 2.183967 11 C 5.308490 4.882828 4.172480 3.758385 4.934229 12 C 4.568432 4.413914 3.554919 2.644724 3.617506 13 C 3.538207 3.164316 2.114659 1.344253 2.656493 14 C 3.711798 2.699144 1.584168 2.116136 3.576409 15 C 4.246538 3.190077 2.727133 3.363180 4.754145 16 C 4.695319 4.078539 3.744150 3.823189 5.072069 17 H 6.001995 5.753592 5.176247 4.632690 5.651378 18 H 5.424109 5.282617 4.227787 3.185614 4.007844 19 H 5.258582 4.056646 3.471567 4.228798 5.671880 20 H 4.101311 3.782622 3.800567 3.761811 4.792223 21 H 2.178358 1.108680 2.177300 3.148616 3.963018 22 H 1.104663 2.177910 3.477188 3.739496 3.504892 23 H 2.174172 2.800130 3.067699 2.972430 2.182015 24 H 3.104198 3.914542 3.527875 2.136459 1.107223 25 H 4.386132 4.593294 4.023624 2.922195 3.517751 26 H 6.067676 5.440660 4.516477 4.241287 5.518502 27 H 5.628018 4.946650 4.713601 4.916972 6.172767 28 H 3.852637 2.709995 2.786592 3.703850 4.951735 29 H 4.650856 3.542038 2.223161 2.772961 4.190764 30 H 3.257507 2.185602 1.099457 2.245578 3.106316 6 7 8 9 10 6 C 0.000000 7 H 2.169827 0.000000 8 H 3.018819 3.057727 0.000000 9 H 2.194021 3.827283 4.336389 0.000000 10 H 1.104036 2.534956 3.933151 2.730669 0.000000 11 C 5.820363 4.698516 5.886523 5.649342 6.488162 12 C 4.722166 4.025536 5.445659 4.267302 5.333561 13 C 3.666384 3.310385 4.119220 3.289476 4.484325 14 C 4.190617 3.728090 3.457376 4.128686 5.180524 15 C 5.134629 4.040352 3.944685 5.477428 6.041987 16 C 5.575870 4.123571 5.019607 5.918735 6.300197 17 H 6.527327 5.242410 6.794775 6.406897 7.067741 18 H 5.327587 4.957677 6.260334 4.418485 5.906300 19 H 6.107753 5.127706 4.640742 6.284882 7.061800 20 H 5.098505 3.360375 4.784031 5.765374 5.691824 21 H 3.499387 2.378997 1.769403 4.804438 4.331462 22 H 2.176774 1.770915 2.388868 4.312126 2.457236 23 H 1.105850 3.084205 2.842765 2.353390 1.770504 24 H 2.198918 2.950488 4.711499 1.770508 2.366687 25 H 4.516519 3.654725 5.675701 4.296447 4.920001 26 H 6.505152 5.588970 6.353749 6.083218 7.260972 27 H 6.615464 5.034186 5.808286 7.021158 7.323705 28 H 4.989356 3.730195 3.338514 5.744425 5.873312 29 H 4.944509 4.776602 4.095984 4.497721 5.974254 30 H 3.311722 3.908033 2.305079 3.271266 4.413231 11 12 13 14 15 11 C 0.000000 12 C 1.544176 0.000000 13 C 2.456237 1.471775 0.000000 14 C 2.867295 2.662805 1.535663 0.000000 15 C 2.576760 3.132020 2.575795 1.521534 0.000000 16 C 1.538981 2.560707 2.762666 2.542693 1.541509 17 H 1.104889 2.179205 3.387119 3.948219 3.519185 18 H 2.191015 1.107747 2.144489 3.339073 3.988707 19 H 3.038948 3.836613 3.380888 2.158468 1.106629 20 H 2.168528 2.773470 2.947351 2.999116 2.171531 21 H 4.564562 4.438310 3.402151 2.735469 2.649205 22 H 6.262030 5.614993 4.624295 4.674346 5.042111 23 H 6.583393 5.507967 4.290084 4.565573 5.611973 24 H 4.863161 3.445601 2.929619 4.164665 5.201192 25 H 2.190756 1.110454 2.121305 3.443649 3.803522 26 H 1.106673 2.176823 2.903072 3.026893 2.800412 27 H 2.173504 3.507363 3.841634 3.459873 2.173819 28 H 3.493604 3.959607 3.251184 2.170755 1.108949 29 H 3.329459 3.192591 2.205605 1.107389 2.162312 30 H 5.028860 4.390922 2.927257 2.251053 3.470565 16 17 18 19 20 16 C 0.000000 17 H 2.175795 0.000000 18 H 3.495022 2.639682 0.000000 19 H 2.177034 3.943806 4.518575 0.000000 20 H 1.107701 2.531881 3.837941 3.047371 0.000000 21 H 3.474365 5.369277 5.422292 3.513308 3.130434 22 H 5.501400 6.904047 6.501216 6.021116 4.814275 23 H 6.288955 7.382710 6.045593 6.484388 5.915545 24 H 5.195575 5.393461 3.757583 6.164523 4.816278 25 H 3.007009 2.402394 1.770358 4.650584 2.813032 26 H 2.173311 1.771223 2.398671 2.872341 3.083580 27 H 1.105607 2.449200 4.334482 2.369862 1.771514 28 H 2.177065 4.325140 4.911746 1.768416 2.365350 29 H 3.251858 4.431544 3.564478 2.264323 3.929374 30 H 4.666774 6.080004 4.891397 3.972911 4.840847 21 22 23 24 25 21 H 0.000000 22 H 2.617722 0.000000 23 H 3.857132 2.541891 0.000000 24 H 4.600744 3.999998 3.040748 0.000000 25 H 4.620266 5.365383 5.448942 3.054989 0.000000 26 H 5.156807 7.050608 7.155815 5.550207 3.068957 27 H 4.188021 6.338735 7.314810 6.280821 3.921899 28 H 1.890509 4.455852 5.412598 5.474439 4.437030 29 H 3.661184 5.604557 5.159266 4.833455 4.148793 30 H 2.944932 4.047390 3.122828 4.125764 4.954287 26 27 28 29 30 26 H 0.000000 27 H 2.538114 0.000000 28 H 3.859744 2.633207 0.000000 29 H 3.110702 4.013988 2.914916 0.000000 30 H 5.197333 5.579408 3.525203 2.397778 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097202 0.7268221 0.6213218 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9343642329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000037 -0.000128 -0.000019 Rot= 1.000000 0.000040 -0.000026 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135437175360E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.44D-04 Max=2.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.27D-06 Max=7.29D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186588 -0.001125940 -0.000301040 2 6 0.000148521 -0.000518455 -0.000884818 3 6 0.000029448 0.000427265 -0.000250039 4 6 -0.000217918 0.000367942 0.000469704 5 6 -0.000323707 0.000269462 0.001382524 6 6 -0.000061122 -0.000566899 0.000123169 7 1 0.000025307 -0.000136684 0.000013427 8 1 0.000006224 -0.000020656 -0.000130557 9 1 -0.000039603 0.000133793 0.000162983 10 1 0.000029600 -0.000106492 0.000017742 11 6 -0.000381556 -0.000219817 -0.000688544 12 6 -0.000911760 0.000301077 -0.001601622 13 6 -0.000273027 0.000295859 -0.000321175 14 6 -0.000014546 0.000090601 0.000126688 15 6 0.001016026 0.000193226 0.001320832 16 6 0.000746332 0.000666131 0.000647072 17 1 -0.000060785 -0.000000405 -0.000109559 18 1 -0.000118458 -0.000095609 -0.000211415 19 1 0.000115788 -0.000083941 0.000208374 20 1 0.000076793 0.000167133 0.000002886 21 1 0.000014377 -0.000083859 -0.000097211 22 1 0.000026302 -0.000126193 -0.000069775 23 1 -0.000049109 -0.000004851 -0.000052759 24 1 -0.000041937 -0.000058632 0.000214134 25 1 -0.000125302 0.000140372 -0.000215251 26 1 -0.000021555 -0.000133275 -0.000025099 27 1 0.000108496 0.000040923 0.000123778 28 1 0.000167426 0.000125016 0.000148793 29 1 -0.000052283 -0.000037234 0.000043030 30 1 -0.000004562 0.000100142 -0.000046270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601622 RMS 0.000405635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 24 Maximum DWI gradient std dev = 0.007539292 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.69666 # 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 2.159079 -0.644748 1.238676 2 6 0 1.326134 -1.618643 0.374622 3 6 0 0.723033 -0.927426 -0.851123 4 6 0 0.807216 0.596584 -0.670126 5 6 0 2.067905 1.307368 -0.405726 6 6 0 2.980564 0.356837 0.405121 7 1 0 1.477957 -0.082325 1.907721 8 1 0 1.961673 -2.461743 0.049070 9 1 0 2.563025 1.601625 -1.352638 10 1 0 3.638977 0.945492 1.067572 11 6 0 -2.806386 0.987462 0.281612 12 6 0 -1.513763 1.736020 -0.110421 13 6 0 -0.524968 0.761298 -0.598756 14 6 0 -0.841944 -0.701238 -0.943902 15 6 0 -1.826475 -1.378297 -0.001639 16 6 0 -2.516056 -0.372385 0.941172 17 1 0 -3.403664 1.614109 0.968099 18 1 0 -1.733523 2.511685 -0.870149 19 1 0 -2.592042 -1.915612 -0.592907 20 1 0 -1.873938 -0.211581 1.829341 21 1 0 0.521830 -2.061383 0.996479 22 1 0 2.833096 -1.222333 1.896216 23 1 0 3.643886 -0.196939 -0.285018 24 1 0 1.886763 2.247256 0.150883 25 1 0 -1.103727 2.277785 0.767794 26 1 0 -3.427457 0.832511 -0.621143 27 1 0 -3.460152 -0.809605 1.315076 28 1 0 -1.309275 -2.152246 0.601489 29 1 0 -1.184243 -0.819168 -1.990166 30 1 0 1.151957 -1.321929 -1.783540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545594 0.000000 3 C 2.551351 1.531000 0.000000 4 C 2.648011 2.503599 1.537027 0.000000 5 C 2.554041 3.117805 2.646009 1.471210 0.000000 6 C 1.540397 2.576934 2.885121 2.436611 1.547232 7 H 1.108091 2.175710 2.982503 2.748837 2.762484 8 H 2.180735 1.104858 2.167649 3.347145 3.797936 9 H 3.453154 3.857908 3.167520 2.135134 1.108320 10 H 2.179046 3.521962 3.961306 3.340689 2.183994 11 C 5.313748 4.886528 4.172132 3.757221 4.932898 12 C 4.580162 4.421996 3.556099 2.645473 3.619294 13 C 3.543618 3.168306 2.114943 1.344224 2.656773 14 C 3.711196 2.698277 1.583958 2.116370 3.576500 15 C 4.238056 3.184067 2.724867 3.359071 4.747871 16 C 4.692502 4.078794 3.743273 3.818287 5.064425 17 H 6.009971 5.759678 5.176736 4.631484 5.649739 18 H 5.437146 5.288721 4.226407 3.187942 4.014589 19 H 5.248136 4.046776 3.468848 4.227534 5.669015 20 H 4.098993 3.786356 3.800208 3.753539 4.779211 21 H 2.178554 1.108887 2.177148 3.150207 3.962955 22 H 1.104655 2.177899 3.476666 3.741491 3.504831 23 H 2.174127 2.797918 3.063571 2.970637 2.182024 24 H 3.101795 3.912740 3.526597 2.136397 1.107256 25 H 4.405545 4.608792 4.028811 2.923312 3.518254 26 H 6.070469 5.440251 4.514071 4.241523 5.520045 27 H 5.622167 4.944444 4.712254 4.912110 6.164588 28 H 3.835106 2.698440 2.782183 3.694943 4.938497 29 H 4.651198 3.540250 2.224149 2.777187 4.196316 30 H 3.256786 2.185415 1.099550 2.244823 3.106531 6 7 8 9 10 6 C 0.000000 7 H 2.169907 0.000000 8 H 3.018162 3.057808 0.000000 9 H 2.193981 3.826617 4.340204 0.000000 10 H 1.104023 2.536191 3.931914 2.728663 0.000000 11 C 5.822519 4.705771 5.889438 5.646109 6.493243 12 C 4.729366 4.040998 5.452092 4.263961 5.344468 13 C 3.668802 3.317505 4.122021 3.287885 4.488766 14 C 4.189385 3.727834 3.456246 4.130866 5.180386 15 C 5.126770 4.030443 3.940367 5.474746 6.034433 16 C 5.570632 4.119526 5.021087 5.912304 6.295809 17 H 6.531159 5.252715 6.800296 6.402136 7.075008 18 H 5.337818 4.975847 6.263739 4.418295 5.922118 19 H 6.100329 5.116539 4.631059 6.286720 7.054694 20 H 5.090942 3.355302 4.790042 5.753203 5.684307 21 H 3.498980 2.379330 1.769468 4.806501 4.331623 22 H 2.176899 1.770918 2.389030 4.313088 2.456738 23 H 1.105873 3.084232 2.840914 2.354338 1.770501 24 H 2.198799 2.946277 4.710695 1.770521 2.367522 25 H 4.528024 3.678946 5.690023 4.289347 4.935394 26 H 6.507089 5.594208 6.351694 6.083789 7.266293 27 H 6.608436 5.026439 5.807625 7.014940 7.317053 28 H 4.973608 3.709377 3.331674 5.736276 5.856485 29 H 4.946311 4.777423 4.093082 4.506517 5.977227 30 H 3.309425 3.907467 2.305054 3.274745 4.410817 11 12 13 14 15 11 C 0.000000 12 C 1.544314 0.000000 13 C 2.455823 1.471825 0.000000 14 C 2.865768 2.662003 1.535777 0.000000 15 C 2.576291 3.131868 2.574556 1.521700 0.000000 16 C 1.538991 2.560432 2.760625 2.542499 1.541517 17 H 1.104849 2.179402 3.386623 3.947024 3.518866 18 H 2.191083 1.107762 2.144321 3.335150 3.986842 19 H 3.039501 3.837954 3.382111 2.158876 1.106524 20 H 2.168555 2.772283 2.943106 2.999276 2.171628 21 H 4.569849 4.448498 3.407065 2.734036 2.641474 22 H 6.268485 5.627933 4.629932 4.673727 5.033665 23 H 6.582544 5.510731 4.289055 4.561920 5.603639 24 H 4.861051 3.448654 2.930268 4.163893 5.191920 25 H 2.190971 1.110360 2.121828 3.445724 3.805434 26 H 1.106664 2.177014 2.903449 3.023481 2.799036 27 H 2.173686 3.507233 3.840026 3.459732 2.173948 28 H 3.493055 3.958187 3.247224 2.170727 1.109169 29 H 3.325092 3.189202 2.206476 1.107133 2.163175 30 H 5.026592 4.388216 2.925000 2.250753 3.471226 16 17 18 19 20 16 C 0.000000 17 H 2.175944 0.000000 18 H 3.494438 2.640865 0.000000 19 H 2.177319 3.943907 4.518282 0.000000 20 H 1.107709 2.532774 3.837074 3.047405 0.000000 21 H 3.476281 5.377691 5.429905 3.499085 3.139289 22 H 5.499814 6.914043 6.515341 6.009034 4.814796 23 H 6.283248 7.383642 6.049426 6.475757 5.909070 24 H 5.183810 5.390485 3.770796 6.159738 4.796454 25 H 3.008011 2.402144 1.770370 4.653081 2.813725 26 H 2.173304 1.771200 2.398133 2.872437 3.083573 27 H 1.105569 2.449077 4.334446 2.370077 1.771490 28 H 2.177065 4.325078 4.908967 1.768634 2.364878 29 H 3.250551 4.426963 3.556787 2.266367 3.928547 30 H 4.666906 6.078283 4.884350 3.973361 4.841676 21 22 23 24 25 21 H 0.000000 22 H 2.618298 0.000000 23 H 3.855596 2.542949 0.000000 24 H 4.598091 3.997471 3.041641 0.000000 25 H 4.639301 5.387275 5.456419 3.053611 0.000000 26 H 5.156374 7.053652 7.153785 5.553239 3.068824 27 H 4.186243 6.333485 7.307737 6.268113 3.922274 28 H 1.875425 4.438502 5.398419 5.456493 4.437914 29 H 3.657025 5.604062 5.158055 4.839227 4.147764 30 H 2.944887 4.046819 3.117833 4.125653 4.955336 26 27 28 29 30 26 H 0.000000 27 H 2.539008 0.000000 28 H 3.858795 2.634039 0.000000 29 H 3.103914 4.013039 2.917088 0.000000 30 H 5.192669 5.579915 3.526394 2.398602 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097127 0.7272033 0.6212526 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9575333947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000038 -0.000117 -0.000020 Rot= 1.000000 0.000037 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133165391242E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.54D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.24D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214839 -0.001083705 -0.000301433 2 6 0.000183798 -0.000507603 -0.000857877 3 6 0.000029643 0.000387957 -0.000228586 4 6 -0.000213798 0.000330134 0.000452716 5 6 -0.000338579 0.000263650 0.001339329 6 6 -0.000061354 -0.000502906 0.000125352 7 1 0.000027462 -0.000134882 0.000013319 8 1 0.000010463 -0.000018344 -0.000127444 9 1 -0.000041442 0.000130060 0.000160261 10 1 0.000025412 -0.000096902 0.000018502 11 6 -0.000357664 -0.000185208 -0.000650061 12 6 -0.000852784 0.000273814 -0.001534111 13 6 -0.000264014 0.000259926 -0.000310006 14 6 -0.000016639 0.000063507 0.000131591 15 6 0.000934125 0.000200921 0.001251432 16 6 0.000687684 0.000660077 0.000605002 17 1 -0.000055467 0.000002084 -0.000102960 18 1 -0.000109621 -0.000093790 -0.000200657 19 1 0.000107256 -0.000074820 0.000197048 20 1 0.000070183 0.000159508 0.000001225 21 1 0.000019842 -0.000083019 -0.000093386 22 1 0.000030365 -0.000120587 -0.000070615 23 1 -0.000045083 0.000002614 -0.000049209 24 1 -0.000045348 -0.000058732 0.000205691 25 1 -0.000117623 0.000130929 -0.000207980 26 1 -0.000020734 -0.000122845 -0.000021820 27 1 0.000100719 0.000043242 0.000116085 28 1 0.000152610 0.000118902 0.000139916 29 1 -0.000048683 -0.000038530 0.000042143 30 1 -0.000005568 0.000094548 -0.000043468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534111 RMS 0.000386310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.007845388 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 10.87204 # 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 2.160512 -0.651412 1.236793 2 6 0 1.327377 -1.621798 0.369345 3 6 0 0.723202 -0.925092 -0.852498 4 6 0 0.805887 0.598520 -0.667346 5 6 0 2.065711 1.308967 -0.397463 6 6 0 2.980184 0.353840 0.405943 7 1 0 1.479898 -0.092122 1.908957 8 1 0 1.962784 -2.463354 0.039566 9 1 0 2.560365 1.611573 -1.341975 10 1 0 3.640969 0.938778 1.069309 11 6 0 -2.808567 0.986446 0.277648 12 6 0 -1.518964 1.737604 -0.119831 13 6 0 -0.526568 0.762755 -0.600690 14 6 0 -0.841999 -0.700868 -0.943089 15 6 0 -1.820863 -1.376967 0.006019 16 6 0 -2.511917 -0.368317 0.944841 17 1 0 -3.407777 1.614747 0.960872 18 1 0 -1.741841 2.506054 -0.885977 19 1 0 -2.585495 -1.921693 -0.579460 20 1 0 -1.868212 -0.199847 1.830446 21 1 0 0.523413 -2.067653 0.989771 22 1 0 2.835656 -1.231321 1.891114 23 1 0 3.641092 -0.196894 -0.288966 24 1 0 1.883046 2.244126 0.166634 25 1 0 -1.111555 2.288180 0.754000 26 1 0 -3.429722 0.823619 -0.623649 27 1 0 -3.453427 -0.806778 1.323672 28 1 0 -1.297778 -2.144580 0.612547 29 1 0 -1.187851 -0.822083 -1.987546 30 1 0 1.151655 -1.315214 -1.787091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545389 0.000000 3 C 2.550666 1.530793 0.000000 4 C 2.650110 2.505292 1.537046 0.000000 5 C 2.553990 3.118094 2.645828 1.471301 0.000000 6 C 1.540358 2.576093 2.883281 2.437085 1.547252 7 H 1.108082 2.175678 2.981956 2.751111 2.761485 8 H 2.180730 1.104859 2.167624 3.348612 3.798946 9 H 3.454132 3.860513 3.170083 2.135320 1.108313 10 H 2.179107 3.521250 3.959888 3.342070 2.184009 11 C 5.319237 4.890539 4.171882 3.756033 4.931367 12 C 4.591989 4.430184 3.557254 2.646171 3.620870 13 C 3.549170 3.172408 2.115221 1.344193 2.656984 14 C 3.710715 2.697552 1.583773 2.116595 3.576580 15 C 4.229962 3.178579 2.722776 3.354964 4.741571 16 C 4.690093 4.079533 3.742515 3.813364 5.056653 17 H 6.018093 5.766005 5.177265 4.630203 5.647800 18 H 5.450147 5.294818 4.224964 3.190205 4.021084 19 H 5.238032 4.037418 3.466301 4.226189 5.666040 20 H 4.097189 3.790588 3.799947 3.745286 4.766115 21 H 2.178727 1.109087 2.176997 3.151873 3.962911 22 H 1.104650 2.177880 3.476154 3.743527 3.504777 23 H 2.174085 2.795890 3.059726 2.968878 2.182021 24 H 3.099414 3.910912 3.525311 2.136309 1.107292 25 H 4.425010 4.624313 4.033892 2.924339 3.518486 26 H 6.073523 5.440229 4.511889 4.241812 5.521459 27 H 5.616761 4.942781 4.711045 4.907217 6.156262 28 H 3.818246 2.687730 2.778105 3.686208 4.925461 29 H 4.651561 3.538481 2.225099 2.781372 4.201833 30 H 3.256117 2.185198 1.099650 2.244050 3.106910 6 7 8 9 10 6 C 0.000000 7 H 2.169974 0.000000 8 H 3.017601 3.057866 0.000000 9 H 2.193937 3.826035 4.344052 0.000000 10 H 1.104012 2.537319 3.930799 2.726655 0.000000 11 C 5.824627 4.713322 5.892673 5.642641 6.498115 12 C 4.736409 4.056729 5.458573 4.260334 5.355098 13 C 3.671217 3.324913 4.124873 3.286207 4.493133 14 C 4.188243 3.727726 3.455254 4.133107 5.180269 15 C 5.119148 4.020823 3.936667 5.472076 6.027011 16 C 5.565527 4.115870 5.023112 5.905721 6.291422 17 H 6.534820 5.263234 6.806074 6.397017 7.081914 18 H 5.347767 4.994174 6.267049 4.417806 5.937520 19 H 6.093099 5.105583 4.622060 6.288504 7.047666 20 H 5.083574 3.350763 4.796588 5.740888 5.676871 21 H 3.498600 2.379599 1.769536 4.808629 4.331756 22 H 2.177006 1.770924 2.389151 4.314012 2.456262 23 H 1.105897 3.084251 2.839276 2.355282 1.770498 24 H 2.198673 2.942155 4.709870 1.770533 2.368343 25 H 4.539289 3.703429 5.704301 4.281811 4.950433 26 H 6.509044 5.599736 6.350053 6.084243 7.271453 27 H 6.601561 5.019062 5.807626 7.008551 7.310412 28 H 4.958402 3.689004 3.325837 5.728361 5.840116 29 H 4.948141 4.778332 4.090165 4.515370 5.980175 30 H 3.307364 3.906977 2.304958 3.278517 4.408649 11 12 13 14 15 11 C 0.000000 12 C 1.544443 0.000000 13 C 2.455409 1.471871 0.000000 14 C 2.864370 2.661237 1.535879 0.000000 15 C 2.575861 3.131698 2.573267 1.521871 0.000000 16 C 1.539003 2.560154 2.758550 2.542341 1.541531 17 H 1.104812 2.179593 3.386108 3.945929 3.518578 18 H 2.191150 1.107777 2.144148 3.331265 3.984941 19 H 3.040011 3.839167 3.383178 2.159264 1.106425 20 H 2.168580 2.771150 2.938883 2.999439 2.171725 21 H 4.575667 4.458979 3.412218 2.732837 2.634472 22 H 6.275270 5.641022 4.635728 4.673247 5.025730 23 H 6.581751 5.513353 4.288064 4.558505 5.595760 24 H 4.858530 3.451420 2.930783 4.162974 5.182379 25 H 2.191180 1.110269 2.122337 3.447779 3.807347 26 H 1.106654 2.177200 2.903882 3.020333 2.797765 27 H 2.173859 3.507097 3.838372 3.459621 2.174072 28 H 3.492558 3.956849 3.243347 2.170724 1.109380 29 H 3.320934 3.185905 2.207345 1.106885 2.164001 30 H 5.024355 4.385391 2.922659 2.250426 3.472019 16 17 18 19 20 16 C 0.000000 17 H 2.176089 0.000000 18 H 3.493841 2.642086 0.000000 19 H 2.177587 3.944005 4.517815 0.000000 20 H 1.107716 2.533608 3.836251 3.047442 0.000000 21 H 3.478935 5.386572 5.437702 3.485556 3.148858 22 H 5.498795 6.924298 6.529448 5.997436 4.816015 23 H 6.277833 7.384490 6.052960 6.467589 5.902910 24 H 5.171670 5.386997 3.783703 6.154557 4.776318 25 H 3.009055 2.401862 1.770382 4.655497 2.814524 26 H 2.173302 1.771178 2.397571 2.872527 3.083566 27 H 1.105532 2.448978 4.334389 2.370285 1.771466 28 H 2.177076 4.325039 4.906238 1.768835 2.364458 29 H 3.249299 4.422598 3.549205 2.268316 3.927739 30 H 4.667100 6.076544 4.877132 3.973976 4.842543 21 22 23 24 25 21 H 0.000000 22 H 2.618843 0.000000 23 H 3.854196 2.543918 0.000000 24 H 4.595389 3.995001 3.042512 0.000000 25 H 4.658539 5.409287 5.463609 3.051979 0.000000 26 H 5.156535 7.057037 7.151914 5.555888 3.068673 27 H 4.185278 6.328886 7.301011 6.254974 3.922710 28 H 1.861438 4.421997 5.385039 5.438495 4.438924 29 H 3.652982 5.603578 5.157007 4.844847 4.146761 30 H 2.944794 4.046244 3.113248 4.125637 4.956179 26 27 28 29 30 26 H 0.000000 27 H 2.539845 0.000000 28 H 3.857923 2.634812 0.000000 29 H 3.097505 4.012135 2.919172 0.000000 30 H 5.188181 5.580513 3.527865 2.399301 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097040 0.7275451 0.6211582 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9768842872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000039 -0.000107 -0.000021 Rot= 1.000000 0.000034 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131003814437E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.19D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.75D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239344 -0.001040050 -0.000300574 2 6 0.000213736 -0.000494706 -0.000829228 3 6 0.000029422 0.000351519 -0.000207783 4 6 -0.000209041 0.000295381 0.000436003 5 6 -0.000349201 0.000256108 0.001293541 6 6 -0.000060471 -0.000444291 0.000126197 7 1 0.000029396 -0.000132554 0.000013002 8 1 0.000014053 -0.000016073 -0.000123961 9 1 -0.000042941 0.000125771 0.000157085 10 1 0.000021694 -0.000087967 0.000018996 11 6 -0.000335243 -0.000153977 -0.000613008 12 6 -0.000796623 0.000248232 -0.001466065 13 6 -0.000254542 0.000227312 -0.000297683 14 6 -0.000018331 0.000039815 0.000135562 15 6 0.000856281 0.000206395 0.001182965 16 6 0.000632032 0.000650825 0.000564385 17 1 -0.000050562 0.000004247 -0.000096667 18 1 -0.000101260 -0.000091776 -0.000189953 19 1 0.000099000 -0.000066316 0.000185864 20 1 0.000063993 0.000151876 -0.000000327 21 1 0.000024633 -0.000081717 -0.000089545 22 1 0.000033793 -0.000114851 -0.000071062 23 1 -0.000041336 0.000009137 -0.000045742 24 1 -0.000047887 -0.000058708 0.000196901 25 1 -0.000110321 0.000121812 -0.000200517 26 1 -0.000019907 -0.000113019 -0.000018833 27 1 0.000093323 0.000045032 0.000108675 28 1 0.000138637 0.000112730 0.000131254 29 1 -0.000045204 -0.000039348 0.000041171 30 1 -0.000006466 0.000089159 -0.000040655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466065 RMS 0.000367450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008177757 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 11.04743 # 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 2.162169 -0.658135 1.234821 2 6 0 1.328868 -1.625025 0.363986 3 6 0 0.723376 -0.922866 -0.853812 4 6 0 0.804523 0.600335 -0.664531 5 6 0 2.063346 1.310593 -0.389075 6 6 0 2.979796 0.351057 0.406810 7 1 0 1.482055 -0.102208 1.910258 8 1 0 1.964227 -2.464898 0.029841 9 1 0 2.557494 1.621716 -1.331073 10 1 0 3.642776 0.932378 1.071151 11 6 0 -2.810719 0.985571 0.273717 12 6 0 -1.524076 1.739108 -0.129283 13 6 0 -0.528191 0.764083 -0.602639 14 6 0 -0.842071 -0.700627 -0.942210 15 6 0 -1.815458 -1.375542 0.013628 16 6 0 -2.507919 -0.364107 0.948441 17 1 0 -3.411727 1.615561 0.953739 18 1 0 -1.749957 2.500283 -0.901807 19 1 0 -2.579180 -1.927423 -0.566135 20 1 0 -1.862676 -0.188088 1.831465 21 1 0 0.525398 -2.074146 0.983038 22 1 0 2.838609 -1.240350 1.885743 23 1 0 3.638449 -0.196374 -0.292872 24 1 0 1.878956 2.240880 0.182546 25 1 0 -1.119244 2.298429 0.740066 26 1 0 -3.432019 0.815005 -0.626036 27 1 0 -3.446896 -0.803671 1.332145 28 1 0 -1.286764 -2.136943 0.623479 29 1 0 -1.191383 -0.825201 -1.984864 30 1 0 1.151275 -1.308565 -1.790619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545193 0.000000 3 C 2.550018 1.530581 0.000000 4 C 2.652261 2.506993 1.537061 0.000000 5 C 2.553957 3.118399 2.645721 1.471386 0.000000 6 C 1.540319 2.575325 2.881575 2.437565 1.547264 7 H 1.108073 2.175636 2.981468 2.753571 2.760587 8 H 2.180722 1.104863 2.167582 3.350033 3.799954 9 H 3.455114 3.863169 3.172801 2.135510 1.108305 10 H 2.179155 3.520592 3.958574 3.343430 2.184012 11 C 5.324952 4.894848 4.171725 3.754822 4.929649 12 C 4.603907 4.438467 3.558383 2.646822 3.622252 13 C 3.554856 3.176613 2.115492 1.344161 2.657131 14 C 3.710354 2.696968 1.583613 2.116809 3.576648 15 C 4.222263 3.173606 2.720854 3.350864 4.735252 16 C 4.688090 4.080739 3.741870 3.808424 5.048765 17 H 6.026361 5.772560 5.177831 4.628849 5.645580 18 H 5.463105 5.300902 4.223462 3.192408 4.027348 19 H 5.228282 4.028574 3.463924 4.224771 5.662963 20 H 4.095889 3.795291 3.799773 3.737052 4.752945 21 H 2.178877 1.109279 2.176846 3.153608 3.962883 22 H 1.104647 2.177852 3.475653 3.745601 3.504731 23 H 2.174044 2.794042 3.056156 2.967156 2.182007 24 H 3.097060 3.909059 3.524017 2.136196 1.107332 25 H 4.444516 4.639846 4.038866 2.925285 3.518473 26 H 6.076831 5.440582 4.509922 4.242152 5.522753 27 H 5.611797 4.941647 4.709967 4.902296 6.147803 28 H 3.802072 2.677858 2.774353 3.677654 4.912637 29 H 4.651946 3.536733 2.226011 2.785512 4.207306 30 H 3.255495 2.184951 1.099758 2.243259 3.107440 6 7 8 9 10 6 C 0.000000 7 H 2.170031 0.000000 8 H 3.017132 3.057902 0.000000 9 H 2.193889 3.825534 4.347926 0.000000 10 H 1.104005 2.538343 3.929802 2.724648 0.000000 11 C 5.826696 4.721170 5.896213 5.638949 6.502795 12 C 4.743305 4.072713 5.465093 4.256441 5.365465 13 C 3.673629 3.332597 4.127771 3.284448 4.497428 14 C 4.187190 3.727766 3.454395 4.135400 5.180172 15 C 5.111770 4.011505 3.933570 5.469414 6.019732 16 C 5.560561 4.112611 5.025658 5.898990 6.287048 17 H 6.538323 5.273970 6.812093 6.391557 7.088479 18 H 5.357445 5.012641 6.270259 4.417045 5.952517 19 H 6.086075 5.094857 4.613742 6.290225 7.040732 20 H 5.076402 3.346761 4.803634 5.728432 5.669526 21 H 3.498245 2.379804 1.769605 4.810813 4.331859 22 H 2.177097 1.770934 2.389233 4.314899 2.455808 23 H 1.105920 3.084264 2.837845 2.356221 1.770497 24 H 2.198540 2.938126 4.709027 1.770543 2.369147 25 H 4.550324 3.728158 5.718522 4.273869 4.965133 26 H 6.511021 5.605550 6.348812 6.084581 7.276466 27 H 6.594847 5.012067 5.808263 7.001995 7.303796 28 H 4.943746 3.669101 3.320979 5.720674 5.824217 29 H 4.949992 4.779327 4.087239 4.524260 5.983094 30 H 3.305529 3.906558 2.304793 3.282556 4.406714 11 12 13 14 15 11 C 0.000000 12 C 1.544565 0.000000 13 C 2.454994 1.471913 0.000000 14 C 2.863096 2.660505 1.535970 0.000000 15 C 2.575470 3.131513 2.571933 1.522045 0.000000 16 C 1.539016 2.559873 2.756444 2.542215 1.541551 17 H 1.104775 2.179777 3.385574 3.944931 3.518321 18 H 2.191216 1.107792 2.143969 3.327418 3.983005 19 H 3.040476 3.840252 3.384094 2.159632 1.106332 20 H 2.168603 2.770066 2.934680 2.999600 2.171821 21 H 4.581995 4.469732 3.417597 2.731869 2.628195 22 H 6.282377 5.654248 4.641674 4.672903 5.018310 23 H 6.581017 5.515842 4.287111 4.555323 5.588334 24 H 4.855632 3.453930 2.931177 4.161914 5.172595 25 H 2.191385 1.110179 2.122833 3.449814 3.809264 26 H 1.106644 2.177379 2.904369 3.017439 2.796594 27 H 2.174024 3.506956 3.836676 3.459541 2.174193 28 H 3.492114 3.955596 3.239560 2.170746 1.109579 29 H 3.316977 3.182695 2.208211 1.106646 2.164790 30 H 5.022145 4.382448 2.920234 2.250070 3.472938 16 17 18 19 20 16 C 0.000000 17 H 2.176231 0.000000 18 H 3.493229 2.643343 0.000000 19 H 2.177837 3.944095 4.517174 0.000000 20 H 1.107723 2.534386 3.835469 3.047482 0.000000 21 H 3.482304 5.395901 5.445666 3.472732 3.159104 22 H 5.498336 6.934808 6.543524 5.986336 4.817913 23 H 6.272705 7.385264 6.056210 6.459885 5.897054 24 H 5.159188 5.383037 3.796330 6.149004 4.755905 25 H 3.010139 2.401550 1.770394 4.657832 2.815424 26 H 2.173302 1.771155 2.396987 2.872600 3.083560 27 H 1.105497 2.448901 4.334312 2.370489 1.771444 28 H 2.177100 4.325023 4.903560 1.769017 2.364093 29 H 3.248100 4.418443 3.541731 2.270169 3.926947 30 H 4.667349 6.074784 4.869749 3.974751 4.843434 21 22 23 24 25 21 H 0.000000 22 H 2.619359 0.000000 23 H 3.852929 2.544797 0.000000 24 H 4.592642 3.992590 3.043361 0.000000 25 H 4.677958 5.431402 5.470525 3.050138 0.000000 26 H 5.157273 7.060758 7.150203 5.558181 3.068503 27 H 4.185104 6.324929 7.294628 6.241439 3.923206 28 H 1.848555 4.406347 5.372451 5.420474 4.440065 29 H 3.649061 5.603105 5.156117 4.850310 4.145783 30 H 2.944658 4.045662 3.109059 4.125707 4.956816 26 27 28 29 30 26 H 0.000000 27 H 2.540631 0.000000 28 H 3.857123 2.635524 0.000000 29 H 3.091463 4.011278 2.921167 0.000000 30 H 5.183859 5.581196 3.529605 2.399879 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7096990 0.7278462 0.6210387 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9924417923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000040 -0.000098 -0.000023 Rot= 1.000000 0.000030 -0.000026 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128949942904E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.53D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.09D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.26D-06 Max=7.13D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260167 -0.000995135 -0.000298445 2 6 0.000238253 -0.000479812 -0.000798808 3 6 0.000028846 0.000317856 -0.000187686 4 6 -0.000203675 0.000263579 0.000419462 5 6 -0.000355842 0.000247081 0.001245439 6 6 -0.000058653 -0.000390911 0.000125662 7 1 0.000031121 -0.000129721 0.000012509 8 1 0.000016971 -0.000013875 -0.000120093 9 1 -0.000044107 0.000121002 0.000153486 10 1 0.000018428 -0.000079686 0.000019217 11 6 -0.000314123 -0.000126036 -0.000577294 12 6 -0.000743129 0.000224250 -0.001397562 13 6 -0.000244656 0.000197881 -0.000284437 14 6 -0.000019646 0.000019362 0.000138480 15 6 0.000782635 0.000209750 0.001115503 16 6 0.000579395 0.000638515 0.000525180 17 1 -0.000046039 0.000006081 -0.000090658 18 1 -0.000093352 -0.000089571 -0.000179308 19 1 0.000091069 -0.000058433 0.000174863 20 1 0.000058202 0.000144245 -0.000001774 21 1 0.000028711 -0.000079940 -0.000085670 22 1 0.000036614 -0.000109013 -0.000071144 23 1 -0.000037884 0.000014749 -0.000042383 24 1 -0.000049615 -0.000058560 0.000187828 25 1 -0.000103376 0.000113004 -0.000192876 26 1 -0.000019064 -0.000103777 -0.000016114 27 1 0.000086310 0.000046314 0.000101530 28 1 0.000125533 0.000106563 0.000122819 29 1 -0.000041850 -0.000039724 0.000040107 30 1 -0.000007244 0.000083964 -0.000037832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397562 RMS 0.000348988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 24 Maximum DWI gradient std dev = 0.008542252 at pt 71 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.22281 # 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 2.164048 -0.664908 1.232762 2 6 0 1.330593 -1.628315 0.358556 3 6 0 0.723555 -0.920744 -0.855061 4 6 0 0.803123 0.602036 -0.661678 5 6 0 2.060820 1.312240 -0.380574 6 6 0 2.979406 0.348479 0.407715 7 1 0 1.484433 -0.112564 1.911618 8 1 0 1.965980 -2.466373 0.019915 9 1 0 2.554416 1.632027 -1.319947 10 1 0 3.644416 0.926282 1.073087 11 6 0 -2.812847 0.984830 0.269816 12 6 0 -1.529101 1.740534 -0.138768 13 6 0 -0.529832 0.765290 -0.604599 14 6 0 -0.842158 -0.700507 -0.941266 15 6 0 -1.810260 -1.374029 0.021181 16 6 0 -2.504060 -0.359764 0.951969 17 1 0 -3.415525 1.616544 0.946698 18 1 0 -1.757876 2.494375 -0.917628 19 1 0 -2.573099 -1.932806 -0.552943 20 1 0 -1.857325 -0.176317 1.832394 21 1 0 0.527768 -2.080840 0.976291 22 1 0 2.841947 -1.249407 1.880108 23 1 0 3.635953 -0.195400 -0.296736 24 1 0 1.874519 2.237515 0.198597 25 1 0 -1.126799 2.308529 0.726008 26 1 0 -3.434349 0.806661 -0.628309 27 1 0 -3.440556 -0.800299 1.340497 28 1 0 -1.276227 -2.129345 0.634277 29 1 0 -1.194837 -0.828506 -1.982126 30 1 0 1.150821 -1.301981 -1.794115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545004 0.000000 3 C 2.549406 1.530365 0.000000 4 C 2.654461 2.508699 1.537071 0.000000 5 C 2.553942 3.118719 2.645682 1.471465 0.000000 6 C 1.540280 2.574629 2.879998 2.438052 1.547266 7 H 1.108064 2.175585 2.981040 2.756209 2.759788 8 H 2.180712 1.104869 2.167526 3.351408 3.800960 9 H 3.456098 3.865869 3.175659 2.135702 1.108297 10 H 2.179191 3.519986 3.957359 3.344771 2.184003 11 C 5.330890 4.899439 4.171655 3.753592 4.927761 12 C 4.615907 4.446833 3.559485 2.647429 3.623457 13 C 3.560668 3.180911 2.115756 1.344128 2.657220 14 C 3.710113 2.696518 1.583475 2.117012 3.576703 15 C 4.214962 3.169138 2.719096 3.346774 4.728922 16 C 4.686490 4.082392 3.741331 3.803469 5.040773 17 H 6.034773 5.779330 5.178431 4.627428 5.643102 18 H 5.476014 5.306963 4.221902 3.194554 4.033399 19 H 5.218896 4.020244 3.461716 4.223284 5.659792 20 H 4.095085 3.800436 3.799674 3.728835 4.739713 21 H 2.179003 1.109461 2.176696 3.155406 3.962867 22 H 1.104646 2.177816 3.475162 3.747709 3.504693 23 H 2.174006 2.792371 3.052853 2.965470 2.181983 24 H 3.094734 3.907183 3.522713 2.136060 1.107375 25 H 4.464057 4.655377 4.043735 2.926156 3.518242 26 H 6.080390 5.441294 4.508160 4.242541 5.523935 27 H 5.607274 4.941020 4.709012 4.897352 6.139221 28 H 3.786588 2.668813 2.770915 3.669283 4.900031 29 H 4.652351 3.535008 2.226884 2.789602 4.212726 30 H 3.254915 2.184675 1.099873 2.242451 3.108110 6 7 8 9 10 6 C 0.000000 7 H 2.170076 0.000000 8 H 3.016754 3.057915 0.000000 9 H 2.193838 3.825111 4.351823 0.000000 10 H 1.104000 2.539265 3.928922 2.722643 0.000000 11 C 5.828735 4.729313 5.900038 5.635044 6.507297 12 C 4.750063 4.088941 5.471639 4.252301 5.375582 13 C 3.676039 3.340545 4.130707 3.282612 4.501655 14 C 4.186224 3.727955 3.453663 4.137732 5.180097 15 C 5.104638 4.002504 3.931056 5.466753 6.012606 16 C 5.555737 4.109757 5.028696 5.892114 6.282702 17 H 6.541684 5.284928 6.818338 6.385774 7.094730 18 H 5.366865 5.031235 6.273365 4.416035 5.967128 19 H 6.079263 5.084379 4.606094 6.291879 7.033908 20 H 5.069426 3.343304 4.811143 5.715839 5.662281 21 H 3.497913 2.379948 1.769674 4.813044 4.331933 22 H 2.177172 1.770946 2.389277 4.315749 2.455375 23 H 1.105942 3.084271 2.836616 2.357154 1.770497 24 H 2.198400 2.934191 4.708168 1.770550 2.369937 25 H 4.561143 3.753118 5.732673 4.265551 4.979515 26 H 6.513027 5.611650 6.347952 6.084808 7.281344 27 H 6.588298 5.005464 5.809507 6.995274 7.297220 28 H 4.929639 3.649691 3.317067 5.713206 5.808798 29 H 4.951861 4.780408 4.084304 4.533167 5.985982 30 H 3.303905 3.906208 2.304560 3.286840 4.404999 11 12 13 14 15 11 C 0.000000 12 C 1.544679 0.000000 13 C 2.454579 1.471950 0.000000 14 C 2.861940 2.659808 1.536051 0.000000 15 C 2.575115 3.131315 2.570560 1.522221 0.000000 16 C 1.539031 2.559590 2.754311 2.542119 1.541577 17 H 1.104740 2.179955 3.385022 3.944027 3.518094 18 H 2.191281 1.107807 2.143785 3.323608 3.981037 19 H 3.040891 3.841211 3.384868 2.159980 1.106244 20 H 2.168625 2.769030 2.930494 2.999755 2.171917 21 H 4.588807 4.480733 3.423184 2.731125 2.622630 22 H 6.289797 5.667598 4.647760 4.672694 5.011403 23 H 6.580345 5.518204 4.286195 4.552365 5.581350 24 H 4.852390 3.456217 2.931463 4.160720 5.162588 25 H 2.191585 1.110091 2.123316 3.451829 3.811185 26 H 1.106634 2.177553 2.904908 3.014789 2.795516 27 H 2.174181 3.506810 3.834942 3.459490 2.174310 28 H 3.491721 3.954428 3.235866 2.170790 1.109766 29 H 3.313214 3.179570 2.209071 1.106415 2.165543 30 H 5.019958 4.379390 2.917731 2.249686 3.473973 16 17 18 19 20 16 C 0.000000 17 H 2.176370 0.000000 18 H 3.492605 2.644636 0.000000 19 H 2.178070 3.944172 4.516361 0.000000 20 H 1.107731 2.535113 3.834724 3.047527 0.000000 21 H 3.486356 5.405652 5.453777 3.460614 3.169982 22 H 5.498426 6.945565 6.557560 5.975742 4.820472 23 H 6.267857 7.385973 6.059190 6.452639 5.891490 24 H 5.146395 5.378645 3.808704 6.143102 4.735244 25 H 3.011261 2.401210 1.770405 4.660088 2.816419 26 H 2.173307 1.771133 2.396382 2.872649 3.083555 27 H 1.105463 2.448843 4.334215 2.370689 1.771422 28 H 2.177136 4.325030 4.900936 1.769180 2.363784 29 H 3.246952 4.414491 3.534361 2.271927 3.926169 30 H 4.667645 6.073002 4.862208 3.975680 4.844340 21 22 23 24 25 21 H 0.000000 22 H 2.619845 0.000000 23 H 3.851791 2.545589 0.000000 24 H 4.589851 3.990241 3.044188 0.000000 25 H 4.697530 5.453604 5.477177 3.048133 0.000000 26 H 5.158563 7.064804 7.148652 5.560143 3.068316 27 H 4.185693 6.321607 7.288580 6.227541 3.923758 28 H 1.836770 4.391553 5.360637 5.402451 4.441336 29 H 3.645263 5.602645 5.155375 4.855613 4.144829 30 H 2.944481 4.045069 3.105244 4.125853 4.957252 26 27 28 29 30 26 H 0.000000 27 H 2.541369 0.000000 28 H 3.856390 2.636177 0.000000 29 H 3.085775 4.010470 2.923075 0.000000 30 H 5.179697 5.581954 3.531597 2.400341 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097027 0.7281058 0.6208945 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0042739742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000041 -0.000088 -0.000026 Rot= 1.000000 0.000027 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127001620857E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.08D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.02D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.85D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277376 -0.000949120 -0.000295049 2 6 0.000257333 -0.000462994 -0.000766585 3 6 0.000027976 0.000286874 -0.000168361 4 6 -0.000197735 0.000234613 0.000402982 5 6 -0.000358775 0.000236810 0.001195298 6 6 -0.000056062 -0.000342604 0.000123725 7 1 0.000032652 -0.000126408 0.000011874 8 1 0.000019209 -0.000011780 -0.000115836 9 1 -0.000044955 0.000115828 0.000149503 10 1 0.000015593 -0.000072053 0.000019162 11 6 -0.000294137 -0.000101290 -0.000542823 12 6 -0.000692145 0.000201801 -0.001328686 13 6 -0.000234404 0.000171485 -0.000270491 14 6 -0.000020604 0.000001977 0.000140245 15 6 0.000713308 0.000211096 0.001049137 16 6 0.000529746 0.000623294 0.000487339 17 1 -0.000041871 0.000007591 -0.000084917 18 1 -0.000085877 -0.000087180 -0.000168722 19 1 0.000083516 -0.000051177 0.000164082 20 1 0.000052783 0.000136621 -0.000003113 21 1 0.000032045 -0.000077687 -0.000081747 22 1 0.000038845 -0.000103102 -0.000070880 23 1 -0.000034742 0.000019485 -0.000039154 24 1 -0.000050593 -0.000058290 0.000178531 25 1 -0.000096765 0.000104491 -0.000185067 26 1 -0.000018192 -0.000095097 -0.000013645 27 1 0.000079673 0.000047110 0.000094631 28 1 0.000113318 0.000100456 0.000114620 29 1 -0.000038623 -0.000039695 0.000038950 30 1 -0.000007891 0.000078946 -0.000035004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328686 RMS 0.000330859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.008945827 at pt 71 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.39820 # 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 2.166145 -0.671722 1.230616 2 6 0 1.332538 -1.631659 0.353063 3 6 0 0.723736 -0.918720 -0.856242 4 6 0 0.801690 0.603628 -0.658786 5 6 0 2.058144 1.313898 -0.371969 6 6 0 2.979018 0.346095 0.408650 7 1 0 1.487036 -0.123169 1.913031 8 1 0 1.968018 -2.467778 0.009808 9 1 0 2.551136 1.642483 -1.308609 10 1 0 3.645906 0.920476 1.075102 11 6 0 -2.814953 0.984217 0.265946 12 6 0 -1.534044 1.741882 -0.148278 13 6 0 -0.531491 0.766382 -0.606564 14 6 0 -0.842259 -0.700501 -0.940260 15 6 0 -1.805264 -1.372432 0.028673 16 6 0 -2.500339 -0.355298 0.955425 17 1 0 -3.419179 1.617686 0.939744 18 1 0 -1.765604 2.488337 -0.933425 19 1 0 -2.567252 -1.937854 -0.539892 20 1 0 -1.852152 -0.164543 1.833234 21 1 0 0.530503 -2.087707 0.969539 22 1 0 2.845659 -1.258483 1.874215 23 1 0 3.633596 -0.193999 -0.300563 24 1 0 1.869764 2.234027 0.214769 25 1 0 -1.134227 2.318477 0.711836 26 1 0 -3.436709 0.798578 -0.630475 27 1 0 -3.434404 -0.796677 1.348724 28 1 0 -1.266154 -2.121794 0.644936 29 1 0 -1.198211 -0.831982 -1.979333 30 1 0 1.150296 -1.295460 -1.797573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544824 0.000000 3 C 2.548829 1.530144 0.000000 4 C 2.656707 2.510408 1.537078 0.000000 5 C 2.553944 3.119052 2.645704 1.471537 0.000000 6 C 1.540241 2.574004 2.878542 2.438544 1.547262 7 H 1.108056 2.175526 2.980671 2.759017 2.759085 8 H 2.180698 1.104877 2.167455 3.352741 3.801967 9 H 3.457084 3.868610 3.178646 2.135896 1.108289 10 H 2.179214 3.519433 3.956237 3.346091 2.183984 11 C 5.337046 4.904291 4.171665 3.752343 4.925717 12 C 4.627983 4.455268 3.560559 2.647998 3.624502 13 C 3.566598 3.185293 2.116011 1.344094 2.657258 14 C 3.709990 2.696198 1.583357 2.117203 3.576743 15 C 4.208058 3.165158 2.717494 3.342697 4.722585 16 C 4.685288 4.084468 3.740888 3.798501 5.032689 17 H 6.043330 5.786298 5.179060 4.625943 5.640385 18 H 5.488870 5.312994 4.220285 3.196647 4.039255 19 H 5.209879 4.012417 3.459670 4.221735 5.656534 20 H 4.094764 3.805994 3.799640 3.720636 4.726428 21 H 2.179106 1.109632 2.176545 3.157257 3.962859 22 H 1.104648 2.177774 3.474679 3.749848 3.504664 23 H 2.173969 2.790872 3.049801 2.963819 2.181950 24 H 3.092437 3.905287 3.521400 2.135902 1.107422 25 H 4.483623 4.670891 4.048498 2.926959 3.517818 26 H 6.084194 5.442345 4.506594 4.242975 5.525015 27 H 5.603187 4.940877 4.708173 4.892386 6.130529 28 H 3.771791 2.660568 2.767777 3.661092 4.887641 29 H 4.652779 3.533305 2.227720 2.793640 4.218088 30 H 3.254370 2.184371 1.099995 2.241629 3.108904 6 7 8 9 10 6 C 0.000000 7 H 2.170110 0.000000 8 H 3.016467 3.057906 0.000000 9 H 2.193783 3.824762 4.355743 0.000000 10 H 1.103998 2.540087 3.928158 2.720642 0.000000 11 C 5.830751 4.737753 5.904124 5.630936 6.511643 12 C 4.756691 4.105403 5.478199 4.247934 5.385466 13 C 3.678447 3.348748 4.133673 3.280703 4.505818 14 C 4.185341 3.728297 3.453050 4.140095 5.180046 15 C 5.097751 3.993833 3.929096 5.464088 6.005639 16 C 5.551060 4.107317 5.032194 5.885098 6.278396 17 H 6.544916 5.296113 6.824785 6.379684 7.100694 18 H 5.376039 5.049945 6.276360 4.414801 5.981372 19 H 6.072665 5.074167 4.599094 6.293460 7.027204 20 H 5.062647 3.340398 4.819074 5.703110 5.655146 21 H 3.497601 2.380030 1.769743 4.815313 4.331980 22 H 2.177232 1.770960 2.389281 4.316564 2.454963 23 H 1.105965 3.084272 2.835587 2.358081 1.770497 24 H 2.198254 2.930349 4.707296 1.770557 2.370711 25 H 4.571761 3.778296 5.746739 4.256885 4.993600 26 H 6.515065 5.618034 6.347450 6.084927 7.286103 27 H 6.581918 4.999263 5.811320 6.988391 7.290698 28 H 4.916075 3.630788 3.314055 5.705947 5.793858 29 H 4.953743 4.781575 4.081362 4.542075 5.988836 30 H 3.302476 3.905923 2.304262 3.291345 4.403488 11 12 13 14 15 11 C 0.000000 12 C 1.544786 0.000000 13 C 2.454164 1.471984 0.000000 14 C 2.860896 2.659141 1.536123 0.000000 15 C 2.574794 3.131106 2.569154 1.522400 0.000000 16 C 1.539047 2.559307 2.752151 2.542050 1.541610 17 H 1.104706 2.180126 3.384454 3.943212 3.517894 18 H 2.191346 1.107823 2.143595 3.319834 3.979038 19 H 3.041255 3.842049 3.385507 2.160310 1.106162 20 H 2.168646 2.768039 2.926326 2.999901 2.172012 21 H 4.596067 4.491950 3.428959 2.730595 2.617757 22 H 6.297520 5.681062 4.653976 4.672618 5.005007 23 H 6.579735 5.520446 4.285315 4.549619 5.574792 24 H 4.848836 3.458311 2.931654 4.159400 5.152379 25 H 2.191781 1.110005 2.123786 3.453823 3.813110 26 H 1.106622 2.177722 2.905495 3.012371 2.794526 27 H 2.174330 3.506660 3.833172 3.459467 2.174425 28 H 3.491377 3.953346 3.232266 2.170855 1.109938 29 H 3.309639 3.176527 2.209927 1.106193 2.166262 30 H 5.017791 4.376219 2.915150 2.249274 3.475116 16 17 18 19 20 16 C 0.000000 17 H 2.176506 0.000000 18 H 3.491969 2.645960 0.000000 19 H 2.178287 3.944232 4.515382 0.000000 20 H 1.107738 2.535791 3.834014 3.047577 0.000000 21 H 3.491052 5.415793 5.462010 3.449192 3.181442 22 H 5.499056 6.956564 6.571548 5.965657 4.823672 23 H 6.263281 7.386623 6.061914 6.445838 5.886204 24 H 5.133320 5.373861 3.820853 6.136873 4.714364 25 H 3.012419 2.400844 1.770416 4.662267 2.817505 26 H 2.173315 1.771110 2.395758 2.872668 3.083551 27 H 1.105430 2.448805 4.334099 2.370887 1.771402 28 H 2.177182 4.325059 4.898365 1.769324 2.363531 29 H 3.245855 4.410735 3.527092 2.273592 3.925403 30 H 4.667980 6.071196 4.854518 3.976757 4.845248 21 22 23 24 25 21 H 0.000000 22 H 2.620305 0.000000 23 H 3.850777 2.546298 0.000000 24 H 4.587013 3.987952 3.044993 0.000000 25 H 4.717223 5.475880 5.483578 3.046009 0.000000 26 H 5.160374 7.069167 7.147256 5.561799 3.068112 27 H 4.187006 6.318908 7.282856 6.213309 3.924362 28 H 1.826063 4.377607 5.349572 5.384441 4.442734 29 H 3.641586 5.602198 5.154770 4.860757 4.143896 30 H 2.944267 4.044459 3.101780 4.126067 4.957491 26 27 28 29 30 26 H 0.000000 27 H 2.542061 0.000000 28 H 3.855718 2.636770 0.000000 29 H 3.080426 4.009709 2.924897 0.000000 30 H 5.175686 5.582780 3.533823 2.400694 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097201 0.7283235 0.6207264 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0124906271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000042 -0.000080 -0.000028 Rot= 1.000000 0.000024 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125157010479E-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=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.84D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=7.03D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.91D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291042 -0.000902164 -0.000290387 2 6 0.000271040 -0.000444356 -0.000732577 3 6 0.000026873 0.000258462 -0.000149873 4 6 -0.000191250 0.000208365 0.000386465 5 6 -0.000358265 0.000225522 0.001143388 6 6 -0.000052861 -0.000299179 0.000120382 7 1 0.000033993 -0.000122640 0.000011125 8 1 0.000020773 -0.000009815 -0.000111194 9 1 -0.000045493 0.000110316 0.000145173 10 1 0.000013165 -0.000065052 0.000018828 11 6 -0.000275145 -0.000079619 -0.000509517 12 6 -0.000643521 0.000180820 -0.001259514 13 6 -0.000223816 0.000147970 -0.000256050 14 6 -0.000021229 -0.000012519 0.000140798 15 6 0.000648377 0.000210552 0.000983961 16 6 0.000483022 0.000605317 0.000450821 17 1 -0.000038029 0.000008783 -0.000079421 18 1 -0.000078809 -0.000084607 -0.000158203 19 1 0.000076383 -0.000044540 0.000153557 20 1 0.000047707 0.000129012 -0.000004341 21 1 0.000034622 -0.000074968 -0.000077759 22 1 0.000040510 -0.000097139 -0.000070292 23 1 -0.000031919 0.000023383 -0.000036071 24 1 -0.000050882 -0.000057905 0.000169064 25 1 -0.000090468 0.000096257 -0.000177099 26 1 -0.000017284 -0.000086954 -0.000011405 27 1 0.000073398 0.000047440 0.000087956 28 1 0.000101991 0.000094457 0.000106665 29 1 -0.000035525 -0.000039293 0.000037700 30 1 -0.000008399 0.000074095 -0.000032179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259514 RMS 0.000313009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009396749 at pt 71 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.57359 # 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 2.168456 -0.678570 1.228386 2 6 0 1.334685 -1.635047 0.347520 3 6 0 0.723918 -0.916788 -0.857355 4 6 0 0.800226 0.605118 -0.655853 5 6 0 2.055327 1.315563 -0.363269 6 6 0 2.978637 0.343893 0.409608 7 1 0 1.489872 -0.134003 1.914493 8 1 0 1.970309 -2.469117 -0.000456 9 1 0 2.547659 1.653064 -1.297072 10 1 0 3.647266 0.914943 1.077179 11 6 0 -2.817038 0.983724 0.262103 12 6 0 -1.538906 1.743153 -0.157805 13 6 0 -0.533166 0.767366 -0.608530 14 6 0 -0.842373 -0.700599 -0.939195 15 6 0 -1.800466 -1.370758 0.036100 16 6 0 -2.496753 -0.350720 0.958806 17 1 0 -3.422699 1.618977 0.932872 18 1 0 -1.773148 2.482174 -0.949186 19 1 0 -2.561634 -1.942579 -0.526988 20 1 0 -1.847154 -0.152774 1.833984 21 1 0 0.533575 -2.094719 0.962793 22 1 0 2.849737 -1.267569 1.868068 23 1 0 3.631370 -0.192198 -0.304362 24 1 0 1.864718 2.230413 0.231047 25 1 0 -1.141534 2.328270 0.697565 26 1 0 -3.439100 0.790747 -0.632541 27 1 0 -3.428436 -0.792821 1.356824 28 1 0 -1.256530 -2.114295 0.655454 29 1 0 -1.201504 -0.835612 -1.976491 30 1 0 1.149703 -1.289001 -1.800984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544652 0.000000 3 C 2.548285 1.529920 0.000000 4 C 2.658998 2.512119 1.537082 0.000000 5 C 2.553963 3.119398 2.645782 1.471604 0.000000 6 C 1.540201 2.573448 2.877198 2.439041 1.547249 7 H 1.108049 2.175458 2.980365 2.761990 2.758474 8 H 2.180682 1.104888 2.167370 3.354036 3.802981 9 H 3.458071 3.871391 3.181748 2.136089 1.108281 10 H 2.179226 3.518932 3.955202 3.347392 2.183954 11 C 5.343415 4.909385 4.171750 3.751078 4.923531 12 C 4.640130 4.463755 3.561604 2.648530 3.625405 13 C 3.572640 3.189747 2.116258 1.344060 2.657249 14 C 3.709985 2.695999 1.583257 2.117383 3.576768 15 C 4.201549 3.161645 2.716038 3.338634 4.716244 16 C 4.684478 4.086940 3.740533 3.793523 5.024521 17 H 6.052031 5.793446 5.179715 4.624398 5.637448 18 H 5.501670 5.318983 4.218615 3.198693 4.044936 19 H 5.201232 4.005077 3.457780 4.220127 5.653196 20 H 4.094916 3.811929 3.799662 3.712453 4.713098 21 H 2.179187 1.109791 2.176394 3.159151 3.962852 22 H 1.104652 2.177726 3.474203 3.752017 3.504643 23 H 2.173934 2.789539 3.046984 2.962201 2.181908 24 H 3.090166 3.903368 3.520073 2.135725 1.107472 25 H 4.503210 4.686371 4.053158 2.927700 3.517225 26 H 6.088237 5.443713 4.505211 4.243452 5.525999 27 H 5.599532 4.941190 4.707441 4.887401 6.121737 28 H 3.757670 2.653091 2.764921 3.653078 4.875461 29 H 4.653228 3.531625 2.228520 2.797625 4.223386 30 H 3.253854 2.184041 1.100124 2.240791 3.109812 6 7 8 9 10 6 C 0.000000 7 H 2.170134 0.000000 8 H 3.016273 3.057875 0.000000 9 H 2.193725 3.824483 4.359693 0.000000 10 H 1.103999 2.540813 3.927511 2.718644 0.000000 11 C 5.832752 4.746492 5.908447 5.626635 6.515851 12 C 4.763201 4.122091 5.484758 4.243355 5.395137 13 C 3.680855 3.357201 4.136661 3.278725 4.509923 14 C 4.184537 3.728798 3.452545 4.142478 5.180019 15 C 5.091105 3.985504 3.927654 5.461413 5.998838 16 C 5.546530 4.105299 5.036112 5.877944 6.274144 17 H 6.548034 5.307530 6.831410 6.373303 7.106398 18 H 5.384981 5.068761 6.279239 4.413368 5.995269 19 H 6.066281 5.064235 4.592710 6.294963 7.020628 20 H 5.056064 3.338050 4.827384 5.690250 5.648135 21 H 3.497309 2.380051 1.769809 4.817614 4.331999 22 H 2.177276 1.770977 2.389245 4.317345 2.454571 23 H 1.105987 3.084269 2.834757 2.359003 1.770499 24 H 2.198103 2.926596 4.706413 1.770562 2.371472 25 H 4.582192 3.803683 5.760705 4.247897 5.007416 26 H 6.517139 5.624705 6.347279 6.084938 7.290757 27 H 6.575707 4.993475 5.813659 6.981349 7.284244 28 H 4.903036 3.612403 3.311888 5.698878 5.779390 29 H 4.955631 4.782835 4.078413 4.550972 5.991653 30 H 3.301220 3.905701 2.303903 3.296052 4.402160 11 12 13 14 15 11 C 0.000000 12 C 1.544887 0.000000 13 C 2.453749 1.472014 0.000000 14 C 2.859958 2.658505 1.536187 0.000000 15 C 2.574506 3.130887 2.567717 1.522581 0.000000 16 C 1.539064 2.559022 2.749969 2.542006 1.541648 17 H 1.104674 2.180292 3.383868 3.942480 3.517721 18 H 2.191411 1.107838 2.143401 3.316095 3.977012 19 H 3.041569 3.842771 3.386021 2.160622 1.106085 20 H 2.168667 2.767089 2.922174 3.000036 2.172108 21 H 4.603737 4.503352 3.434898 2.730268 2.613547 22 H 6.305536 5.694629 4.660315 4.672672 4.999114 23 H 6.579183 5.522573 4.284465 4.547072 5.568641 24 H 4.845002 3.460244 2.931765 4.157961 5.141985 25 H 2.191973 1.109921 2.124245 3.455796 3.815041 26 H 1.106611 2.177886 2.906127 3.010172 2.793619 27 H 2.174473 3.506507 3.831369 3.459470 2.174538 28 H 3.491079 3.952345 3.228759 2.170937 1.110096 29 H 3.306242 3.173561 2.210776 1.105978 2.166947 30 H 5.015640 4.372941 2.912497 2.248837 3.476357 16 17 18 19 20 16 C 0.000000 17 H 2.176639 0.000000 18 H 3.491322 2.647315 0.000000 19 H 2.178487 3.944275 4.514245 0.000000 20 H 1.107745 2.536425 3.833337 3.047633 0.000000 21 H 3.496346 5.426283 5.470337 3.438447 3.193430 22 H 5.500211 6.967797 6.585481 5.956078 4.827496 23 H 6.258962 7.387219 6.064394 6.439465 5.881182 24 H 5.119991 5.368724 3.832806 6.130341 4.693291 25 H 3.013611 2.400454 1.770427 4.664372 2.818675 26 H 2.173327 1.771088 2.395117 2.872657 3.083548 27 H 1.105399 2.448783 4.333966 2.371083 1.771382 28 H 2.177240 4.325110 4.895845 1.769450 2.363331 29 H 3.244805 4.407166 3.519920 2.275169 3.924647 30 H 4.668346 6.069364 4.846688 3.977972 4.846149 21 22 23 24 25 21 H 0.000000 22 H 2.620745 0.000000 23 H 3.849883 2.546925 0.000000 24 H 4.584121 3.985723 3.045778 0.000000 25 H 4.737001 5.498217 5.489739 3.043808 0.000000 26 H 5.162669 7.073838 7.146008 5.563174 3.067892 27 H 4.189002 6.316820 7.277441 6.198774 3.925016 28 H 1.816402 4.364493 5.339220 5.366451 4.444253 29 H 3.638027 5.601765 5.154286 4.865742 4.142985 30 H 2.944021 4.043825 3.098633 4.126339 4.957536 26 27 28 29 30 26 H 0.000000 27 H 2.542710 0.000000 28 H 3.855102 2.637308 0.000000 29 H 3.075400 4.008996 2.926635 0.000000 30 H 5.171820 5.583664 3.536263 2.400945 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7097563 0.7284994 0.6205351 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0172391460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000043 -0.000072 -0.000031 Rot= 1.000000 0.000021 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123414564857E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.43D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.99D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=2.95D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301250 -0.000854421 -0.000284476 2 6 0.000279525 -0.000424026 -0.000696836 3 6 0.000025594 0.000232500 -0.000132277 4 6 -0.000184247 0.000184703 0.000369815 5 6 -0.000354574 0.000213429 0.001089957 6 6 -0.000049186 -0.000260410 0.000115655 7 1 0.000035149 -0.000118444 0.000010285 8 1 0.000021682 -0.000008003 -0.000106179 9 1 -0.000045736 0.000104529 0.000140539 10 1 0.000011121 -0.000058666 0.000018220 11 6 -0.000257012 -0.000060885 -0.000477298 12 6 -0.000597103 0.000161246 -0.001190126 13 6 -0.000212932 0.000127173 -0.000241291 14 6 -0.000021540 -0.000024317 0.000140117 15 6 0.000587847 0.000208245 0.000920055 16 6 0.000439122 0.000584756 0.000415578 17 1 -0.000034490 0.000009667 -0.000074157 18 1 -0.000072129 -0.000081857 -0.000147752 19 1 0.000069703 -0.000038511 0.000143318 20 1 0.000042943 0.000121422 -0.000005457 21 1 0.000036446 -0.000071802 -0.000073693 22 1 0.000041631 -0.000091147 -0.000069398 23 1 -0.000029417 0.000026486 -0.000033150 24 1 -0.000050540 -0.000057410 0.000159475 25 1 -0.000084462 0.000088291 -0.000168983 26 1 -0.000016333 -0.000079322 -0.000009379 27 1 0.000067470 0.000047329 0.000081487 28 1 0.000091540 0.000088607 0.000098956 29 1 -0.000032558 -0.000038555 0.000036361 30 1 -0.000008765 0.000069394 -0.000029365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190126 RMS 0.000295386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.009904532 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.74898 # 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 2.170979 -0.685445 1.226073 2 6 0 1.337015 -1.638468 0.341938 3 6 0 0.724099 -0.914940 -0.858396 4 6 0 0.798731 0.606512 -0.652879 5 6 0 2.052381 1.317226 -0.354480 6 6 0 2.978268 0.341860 0.410580 7 1 0 1.492949 -0.145047 1.916001 8 1 0 1.972819 -2.470394 -0.010850 9 1 0 2.543991 1.663753 -1.285345 10 1 0 3.648516 0.909663 1.079300 11 6 0 -2.819107 0.983342 0.258285 12 6 0 -1.543693 1.744348 -0.167344 13 6 0 -0.534854 0.768250 -0.610494 14 6 0 -0.842499 -0.700793 -0.938074 15 6 0 -1.795855 -1.369012 0.043458 16 6 0 -2.493298 -0.346040 0.962110 17 1 0 -3.426096 1.620407 0.926077 18 1 0 -1.780516 2.475892 -0.964902 19 1 0 -2.556237 -1.946998 -0.514232 20 1 0 -1.842326 -0.141020 1.834644 21 1 0 0.536957 -2.101844 0.956064 22 1 0 2.854171 -1.276658 1.861671 23 1 0 3.629261 -0.190024 -0.308142 24 1 0 1.859408 2.226669 0.247421 25 1 0 -1.148728 2.337907 0.683204 26 1 0 -3.441518 0.783156 -0.634514 27 1 0 -3.422648 -0.788747 1.364796 28 1 0 -1.247330 -2.106849 0.665831 29 1 0 -1.204716 -0.839382 -1.973603 30 1 0 1.149050 -1.282601 -1.804341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544488 0.000000 3 C 2.547772 1.529693 0.000000 4 C 2.661330 2.513831 1.537083 0.000000 5 C 2.553998 3.119756 2.645909 1.471665 0.000000 6 C 1.540162 2.572959 2.875956 2.439542 1.547230 7 H 1.108041 2.175384 2.980125 2.765126 2.757950 8 H 2.180663 1.104901 2.167273 3.355299 3.804008 9 H 3.459059 3.874210 3.184957 2.136283 1.108273 10 H 2.179226 3.518481 3.954246 3.348675 2.183914 11 C 5.349993 4.914696 4.171902 3.749797 4.921216 12 C 4.652342 4.472280 3.562618 2.649031 3.626183 13 C 3.578790 3.194263 2.116495 1.344026 2.657199 14 C 3.710097 2.695913 1.583173 2.117550 3.576775 15 C 4.195428 3.158572 2.714718 3.334585 4.709900 16 C 4.684052 4.089777 3.740258 3.788535 5.016280 17 H 6.060874 5.800751 5.180391 4.622797 5.634311 18 H 5.514411 5.324921 4.216892 3.200696 4.050459 19 H 5.192952 3.998203 3.456037 4.218465 5.649783 20 H 4.095531 3.818210 3.799731 3.704289 4.699733 21 H 2.179247 1.109938 2.176242 3.161078 3.962837 22 H 1.104658 2.177672 3.473732 3.754215 3.504630 23 H 2.173901 2.788366 3.044380 2.960611 2.181858 24 H 3.087919 3.901425 3.518731 2.135530 1.107524 25 H 4.522811 4.701802 4.057712 2.928386 3.516487 26 H 6.092511 5.445374 4.504000 4.243967 5.526896 27 H 5.596300 4.941929 4.706806 4.882397 6.112854 28 H 3.744209 2.646343 2.762327 3.645228 4.863479 29 H 4.653702 3.529967 2.229287 2.801556 4.228617 30 H 3.253359 2.183686 1.100258 2.239940 3.110821 6 7 8 9 10 6 C 0.000000 7 H 2.170148 0.000000 8 H 3.016173 3.057821 0.000000 9 H 2.193663 3.824272 4.363684 0.000000 10 H 1.104002 2.541447 3.926980 2.716648 0.000000 11 C 5.834745 4.755534 5.912975 5.622150 6.519943 12 C 4.769601 4.139001 5.491301 4.238582 5.404615 13 C 3.683263 3.365898 4.139663 3.276681 4.513977 14 C 4.183808 3.729466 3.452137 4.144875 5.180018 15 C 5.084693 3.977529 3.926690 5.458722 5.992204 16 C 5.542149 4.103714 5.040409 5.870655 6.269960 17 H 6.551053 5.319190 6.838184 6.366648 7.111876 18 H 5.393706 5.087680 6.281996 4.411758 6.008846 19 H 6.060106 5.054598 4.586903 6.296385 7.014187 20 H 5.049678 3.336269 4.836027 5.677263 5.641261 21 H 3.497033 2.380011 1.769874 4.819939 4.331993 22 H 2.177307 1.770995 2.389168 4.318094 2.454198 23 H 1.106008 3.084261 2.834126 2.359921 1.770502 24 H 2.197948 2.922924 4.705525 1.770565 2.372222 25 H 4.592453 3.829270 5.774559 4.238613 5.020989 26 H 6.519249 5.631665 6.347408 6.084846 7.295324 27 H 6.569667 4.988113 5.816477 6.974151 7.277875 28 H 4.890502 3.594541 3.310502 5.691981 5.765381 29 H 4.957521 4.784194 4.075454 4.559845 5.994434 30 H 3.300118 3.905539 2.303487 3.300942 4.400993 11 12 13 14 15 11 C 0.000000 12 C 1.544983 0.000000 13 C 2.453335 1.472041 0.000000 14 C 2.859120 2.657896 1.536243 0.000000 15 C 2.574250 3.130660 2.566255 1.522764 0.000000 16 C 1.539083 2.558737 2.747767 2.541984 1.541693 17 H 1.104642 2.180453 3.383268 3.941827 3.517574 18 H 2.191476 1.107854 2.143203 3.312389 3.974960 19 H 3.041838 3.843385 3.386418 2.160918 1.106014 20 H 2.168686 2.766179 2.918039 3.000161 2.172204 21 H 4.611771 4.514901 3.440977 2.730128 2.609962 22 H 6.313837 5.708291 4.666770 4.672854 4.993713 23 H 6.578684 5.524588 4.283640 4.544705 5.562870 24 H 4.840918 3.462045 2.931807 4.156409 5.131420 25 H 2.192161 1.109838 2.124692 3.457748 3.816975 26 H 1.106599 2.178045 2.906801 3.008181 2.792790 27 H 2.174610 3.506351 3.829538 3.459496 2.174648 28 H 3.490824 3.951421 3.225341 2.171035 1.110239 29 H 3.303015 3.170668 2.211620 1.105770 2.167600 30 H 5.013501 4.369558 2.909776 2.248374 3.477685 16 17 18 19 20 16 C 0.000000 17 H 2.176769 0.000000 18 H 3.490664 2.648696 0.000000 19 H 2.178672 3.944303 4.512960 0.000000 20 H 1.107751 2.537016 3.832689 3.047695 0.000000 21 H 3.502188 5.437080 5.478727 3.428351 3.205888 22 H 5.501880 6.979261 6.599354 5.946998 4.831924 23 H 6.254887 7.387762 6.066641 6.433492 5.876411 24 H 5.106433 5.363272 3.844591 6.123523 4.672051 25 H 3.014835 2.400042 1.770437 4.666407 2.819925 26 H 2.173342 1.771066 2.394461 2.872617 3.083547 27 H 1.105368 2.448777 4.333816 2.371278 1.771363 28 H 2.177306 4.325180 4.893372 1.769559 2.363181 29 H 3.243800 4.403776 3.512843 2.276661 3.923901 30 H 4.668735 6.067504 4.838727 3.979316 4.847035 21 22 23 24 25 21 H 0.000000 22 H 2.621171 0.000000 23 H 3.849106 2.547475 0.000000 24 H 4.581165 3.983549 3.046546 0.000000 25 H 4.756824 5.520605 5.495670 3.041572 0.000000 26 H 5.165406 7.078805 7.144895 5.564293 3.067657 27 H 4.191629 6.315331 7.272319 6.183961 3.925717 28 H 1.807745 4.352191 5.329539 5.348483 4.445884 29 H 3.634582 5.601348 5.153908 4.870572 4.142092 30 H 2.943748 4.043157 3.095769 4.126659 4.957393 26 27 28 29 30 26 H 0.000000 27 H 2.543320 0.000000 28 H 3.854541 2.637793 0.000000 29 H 3.070679 4.008328 2.928294 0.000000 30 H 5.168091 5.584599 3.538894 2.401105 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7098163 0.7286338 0.6203217 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0186984696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000044 -0.000064 -0.000033 Rot= 1.000000 0.000019 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121772998622E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.94D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.34D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.97D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308111 -0.000806029 -0.000277333 2 6 0.000283034 -0.000402163 -0.000659455 3 6 0.000024190 0.000208841 -0.000115609 4 6 -0.000176755 0.000163480 0.000352958 5 6 -0.000347955 0.000200728 0.001035229 6 6 -0.000045159 -0.000226041 0.000109577 7 1 0.000036120 -0.000113850 0.000009375 8 1 0.000021971 -0.000006363 -0.000100812 9 1 -0.000045697 0.000098521 0.000135641 10 1 0.000009436 -0.000052863 0.000017345 11 6 -0.000239633 -0.000044931 -0.000446112 12 6 -0.000552743 0.000143026 -0.001120597 13 6 -0.000201781 0.000108922 -0.000226358 14 6 -0.000021556 -0.000033617 0.000138223 15 6 0.000531646 0.000204313 0.000857476 16 6 0.000397917 0.000561784 0.000381572 17 1 -0.000031230 0.000010258 -0.000069107 18 1 -0.000065811 -0.000078933 -0.000137375 19 1 0.000063495 -0.000033067 0.000133382 20 1 0.000038461 0.000113859 -0.000006458 21 1 0.000037534 -0.000068220 -0.000069537 22 1 0.000042229 -0.000085141 -0.000068214 23 1 -0.000027234 0.000028840 -0.000030397 24 1 -0.000049625 -0.000056815 0.000149802 25 1 -0.000078730 0.000080581 -0.000160727 26 1 -0.000015332 -0.000072175 -0.000007552 27 1 0.000061868 0.000046801 0.000075206 28 1 0.000081933 0.000082932 0.000091491 29 1 -0.000029719 -0.000037513 0.000034938 30 1 -0.000008987 0.000064837 -0.000026572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120597 RMS 0.000277948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.010479698 at pt 36 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 11.92437 # 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 2.173709 -0.692340 1.223678 2 6 0 1.339508 -1.641912 0.336330 3 6 0 0.724279 -0.913171 -0.859365 4 6 0 0.797207 0.607817 -0.649863 5 6 0 2.049315 1.318884 -0.345609 6 6 0 2.977914 0.339981 0.411554 7 1 0 1.496276 -0.156279 1.917553 8 1 0 1.975510 -2.471614 -0.021350 9 1 0 2.540135 1.674536 -1.273434 10 1 0 3.649681 0.904614 1.081444 11 6 0 -2.821162 0.983062 0.254490 12 6 0 -1.548408 1.745468 -0.176887 13 6 0 -0.536555 0.769042 -0.612452 14 6 0 -0.842636 -0.701074 -0.936903 15 6 0 -1.791424 -1.367198 0.050747 16 6 0 -2.489971 -0.341268 0.965336 17 1 0 -3.429380 1.621963 0.919353 18 1 0 -1.787716 2.469496 -0.980560 19 1 0 -2.551048 -1.951130 -0.501626 20 1 0 -1.837664 -0.129288 1.835215 21 1 0 0.540614 -2.109045 0.949366 22 1 0 2.858954 -1.285745 1.855025 23 1 0 3.627255 -0.187509 -0.311918 24 1 0 1.853859 2.222789 0.263886 25 1 0 -1.155816 2.347387 0.668765 26 1 0 -3.443963 0.775791 -0.636403 27 1 0 -3.417035 -0.784473 1.372635 28 1 0 -1.238531 -2.099453 0.676070 29 1 0 -1.207847 -0.843276 -1.970674 30 1 0 1.148342 -1.276257 -1.807635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544333 0.000000 3 C 2.547289 1.529463 0.000000 4 C 2.663705 2.515541 1.537080 0.000000 5 C 2.554047 3.120125 2.646079 1.471720 0.000000 6 C 1.540123 2.572534 2.874804 2.440046 1.547205 7 H 1.108034 2.175303 2.979956 2.768423 2.757510 8 H 2.180641 1.104916 2.167162 3.356534 3.805058 9 H 3.460049 3.877070 3.188262 2.136475 1.108266 10 H 2.179217 3.518080 3.953360 3.349943 2.183865 11 C 5.356774 4.920199 4.172112 3.748500 4.918784 12 C 4.664616 4.480825 3.563600 2.649503 3.626852 13 C 3.585044 3.198828 2.116721 1.343992 2.657114 14 C 3.710327 2.695932 1.583104 2.117705 3.576764 15 C 4.189687 3.155909 2.713522 3.330548 4.703553 16 C 4.684005 4.092949 3.740054 3.783539 5.007973 17 H 6.069861 5.808191 5.181083 4.621144 5.630993 18 H 5.527094 5.330798 4.215121 3.202661 4.055845 19 H 5.185032 3.991768 3.454432 4.216752 5.646297 20 H 4.096599 3.824802 3.799840 3.696144 4.686342 21 H 2.179289 1.110072 2.176087 3.163023 3.962807 22 H 1.104666 2.177614 3.473263 3.756439 3.504624 23 H 2.173870 2.787346 3.041966 2.959041 2.181800 24 H 3.085690 3.899451 3.517370 2.135318 1.107579 25 H 4.542423 4.717166 4.062164 2.929024 3.515628 26 H 6.097011 5.447301 4.502948 4.244516 5.527713 27 H 5.593487 4.943059 4.706258 4.877377 6.103889 28 H 3.731384 2.640276 2.759972 3.637533 4.851679 29 H 4.654202 3.528330 2.230024 2.805434 4.233779 30 H 3.252875 2.183308 1.100399 2.239077 3.111917 6 7 8 9 10 6 C 0.000000 7 H 2.170152 0.000000 8 H 3.016171 3.057742 0.000000 9 H 2.193599 3.824124 4.367732 0.000000 10 H 1.104008 2.541993 3.926566 2.714649 0.000000 11 C 5.836737 4.764886 5.917680 5.617490 6.523941 12 C 4.775903 4.156130 5.497815 4.233631 5.413923 13 C 3.685672 3.374840 4.142671 3.274574 4.517990 14 C 4.183149 3.730312 3.451810 4.147278 5.180045 15 C 5.078506 3.969919 3.926158 5.456006 5.985740 16 C 5.537918 4.102572 5.045041 5.863235 6.265862 17 H 6.553988 5.331100 6.845080 6.359732 7.117160 18 H 5.402226 5.106697 6.284626 4.409992 6.022126 19 H 6.054131 5.045269 4.581625 6.297720 7.007882 20 H 5.043493 3.335066 4.844958 5.664151 5.634544 21 H 3.496770 2.379910 1.769936 4.822283 4.331961 22 H 2.177324 1.771015 2.389046 4.318815 2.453844 23 H 1.106030 3.084249 2.833696 2.360838 1.770506 24 H 2.197789 2.919323 4.704634 1.770567 2.372965 25 H 4.602560 3.855049 5.788284 4.229056 5.034352 26 H 6.521399 5.638918 6.347804 6.084651 7.299820 27 H 6.563799 4.983191 5.819723 6.966799 7.271608 28 H 4.878445 3.577202 3.309827 5.685234 5.751814 29 H 4.959406 4.785662 4.072482 4.568686 5.997176 30 H 3.299145 3.905436 2.303020 3.306000 4.399962 11 12 13 14 15 11 C 0.000000 12 C 1.545073 0.000000 13 C 2.452921 1.472064 0.000000 14 C 2.858373 2.657312 1.536293 0.000000 15 C 2.574023 3.130425 2.564771 1.522948 0.000000 16 C 1.539104 2.558453 2.745548 2.541984 1.541744 17 H 1.104611 2.180608 3.382652 3.941247 3.517451 18 H 2.191540 1.107870 2.143001 3.308716 3.972887 19 H 3.042064 3.843901 3.386709 2.161198 1.105948 20 H 2.168705 2.765309 2.913924 3.000276 2.172299 21 H 4.620121 4.526559 3.447167 2.730160 2.606963 22 H 6.322413 5.722041 4.673336 4.673164 4.988794 23 H 6.578232 5.526493 4.282829 4.542497 5.557452 24 H 4.836613 3.463746 2.931796 4.154751 5.120696 25 H 2.192346 1.109758 2.125129 3.459677 3.818911 26 H 1.106586 2.178200 2.907514 3.006382 2.792036 27 H 2.174740 3.506193 3.827682 3.459545 2.174757 28 H 3.490609 3.950567 3.222006 2.171147 1.110368 29 H 3.299947 3.167846 2.212458 1.105570 2.168225 30 H 5.011371 4.366076 2.906990 2.247889 3.479091 16 17 18 19 20 16 C 0.000000 17 H 2.176897 0.000000 18 H 3.489996 2.650103 0.000000 19 H 2.178844 3.944317 4.511540 0.000000 20 H 1.107758 2.537566 3.832071 3.047761 0.000000 21 H 3.508523 5.448135 5.487147 3.418872 3.218753 22 H 5.504051 6.990950 6.613162 5.938405 4.836942 23 H 6.251038 7.388256 6.068663 6.427891 5.871875 24 H 5.092669 5.357541 3.856239 6.116438 4.650666 25 H 3.016088 2.399610 1.770447 4.668376 2.821248 26 H 2.173359 1.771043 2.393791 2.872553 3.083546 27 H 1.105338 2.448786 4.333651 2.371471 1.771344 28 H 2.177382 4.325268 4.890944 1.769651 2.363076 29 H 3.242840 4.400553 3.505857 2.278076 3.923167 30 H 4.669142 6.065615 4.830648 3.980779 4.847899 21 22 23 24 25 21 H 0.000000 22 H 2.621591 0.000000 23 H 3.848441 2.547950 0.000000 24 H 4.578132 3.981426 3.047298 0.000000 25 H 4.776652 5.543035 5.501382 3.039341 0.000000 26 H 5.168539 7.084059 7.143904 5.565181 3.067408 27 H 4.194834 6.314429 7.267470 6.168896 3.926461 28 H 1.800039 4.340673 5.320482 5.330531 4.447615 29 H 3.631243 5.600948 5.153612 4.875250 4.141217 30 H 2.943455 4.042445 3.093146 4.127018 4.957065 26 27 28 29 30 26 H 0.000000 27 H 2.543891 0.000000 28 H 3.854030 2.638229 0.000000 29 H 3.066247 4.007703 2.929877 0.000000 30 H 5.164489 5.585574 3.541695 2.401184 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7099053 0.7287275 0.6200872 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0170710187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000045 -0.000057 -0.000036 Rot= 1.000000 0.000016 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.120231265845E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.52D-04 Max=1.26D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.08D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.89D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.99D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311755 -0.000757124 -0.000268988 2 6 0.000281889 -0.000378947 -0.000620554 3 6 0.000022705 0.000187336 -0.000099890 4 6 -0.000168800 0.000144543 0.000335838 5 6 -0.000338655 0.000187600 0.000979407 6 6 -0.000040872 -0.000195774 0.000102207 7 1 0.000036906 -0.000108888 0.000008409 8 1 0.000021687 -0.000004906 -0.000095121 9 1 -0.000045392 0.000092338 0.000130516 10 1 0.000008084 -0.000047613 0.000016211 11 6 -0.000222924 -0.000031581 -0.000415900 12 6 -0.000510294 0.000126105 -0.001050987 13 6 -0.000190391 0.000093028 -0.000211353 14 6 -0.000021296 -0.000040625 0.000135162 15 6 0.000479618 0.000198891 0.000796248 16 6 0.000359250 0.000536598 0.000348762 17 1 -0.000028228 0.000010571 -0.000064259 18 1 -0.000059831 -0.000075841 -0.000127082 19 1 0.000057763 -0.000028174 0.000123757 20 1 0.000034234 0.000106329 -0.000007344 21 1 0.000037922 -0.000064263 -0.000065281 22 1 0.000042330 -0.000079135 -0.000066755 23 1 -0.000025358 0.000030496 -0.000027815 24 1 -0.000048193 -0.000056128 0.000140074 25 1 -0.000073251 0.000073116 -0.000152342 26 1 -0.000014279 -0.000065484 -0.000005913 27 1 0.000056570 0.000045882 0.000069100 28 1 0.000073127 0.000077445 0.000084263 29 1 -0.000027007 -0.000036201 0.000033438 30 1 -0.000009069 0.000060406 -0.000023809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050987 RMS 0.000260656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011139611 at pt 36 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.09976 # 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 2.176645 -0.699250 1.221203 2 6 0 1.342143 -1.645368 0.330711 3 6 0 0.724456 -0.911472 -0.860258 4 6 0 0.795656 0.609043 -0.646802 5 6 0 2.046138 1.320530 -0.336658 6 6 0 2.977582 0.338241 0.412520 7 1 0 1.499865 -0.167681 1.919149 8 1 0 1.978341 -2.472787 -0.031926 9 1 0 2.536096 1.685405 -1.261344 10 1 0 3.650785 0.899774 1.083586 11 6 0 -2.823204 0.982876 0.250714 12 6 0 -1.553057 1.746515 -0.186429 13 6 0 -0.538266 0.769750 -0.614403 14 6 0 -0.842782 -0.701434 -0.935684 15 6 0 -1.787159 -1.365322 0.057965 16 6 0 -2.486768 -0.336415 0.968482 17 1 0 -3.432561 1.623632 0.912692 18 1 0 -1.794757 2.462993 -0.996152 19 1 0 -2.546052 -1.954995 -0.489165 20 1 0 -1.833167 -0.117585 1.835698 21 1 0 0.544513 -2.116289 0.942715 22 1 0 2.864077 -1.294824 1.848130 23 1 0 3.625335 -0.184682 -0.315707 24 1 0 1.848096 2.218767 0.280439 25 1 0 -1.162807 2.356707 0.654259 26 1 0 -3.446430 0.768641 -0.638215 27 1 0 -3.411593 -0.780016 1.380337 28 1 0 -1.230104 -2.092104 0.686174 29 1 0 -1.210899 -0.847281 -1.967708 30 1 0 1.147587 -1.269966 -1.810858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544186 0.000000 3 C 2.546836 1.529231 0.000000 4 C 2.666121 2.517249 1.537075 0.000000 5 C 2.554110 3.120503 2.646288 1.471771 0.000000 6 C 1.540083 2.572170 2.873730 2.440553 1.547174 7 H 1.108027 2.175217 2.979864 2.771879 2.757146 8 H 2.180618 1.104933 2.167041 3.357751 3.806142 9 H 3.461044 3.879975 3.191658 2.136668 1.108258 10 H 2.179198 3.517725 3.952536 3.351198 2.183809 11 C 5.363756 4.925868 4.172374 3.747190 4.916249 12 C 4.676950 4.489374 3.564548 2.649950 3.627428 13 C 3.591399 3.203431 2.116936 1.343958 2.656999 14 C 3.710674 2.696046 1.583047 2.117848 3.576734 15 C 4.184318 3.153624 2.712438 3.326522 4.697201 16 C 4.684328 4.096421 3.739912 3.778536 4.999609 17 H 6.078993 5.815743 5.181785 4.619441 5.627512 18 H 5.539718 5.336603 4.213302 3.204593 4.061111 19 H 5.177463 3.985741 3.452951 4.214991 5.642742 20 H 4.098113 3.831671 3.799983 3.688021 4.672934 21 H 2.179314 1.110193 2.175931 3.164975 3.962751 22 H 1.104676 2.177551 3.472795 3.758691 3.504626 23 H 2.173839 2.786471 3.039714 2.957483 2.181735 24 H 3.083472 3.897442 3.515986 2.135092 1.107636 25 H 4.562042 4.732447 4.066511 2.929618 3.514670 26 H 6.101730 5.449467 4.502041 4.245096 5.528456 27 H 5.591086 4.944548 4.705788 4.872342 6.094850 28 H 3.719171 2.634840 2.757833 3.629975 4.840043 29 H 4.654731 3.526711 2.230731 2.809258 4.238870 30 H 3.252395 2.182910 1.100545 2.238204 3.113090 6 7 8 9 10 6 C 0.000000 7 H 2.170146 0.000000 8 H 3.016272 3.057637 0.000000 9 H 2.193532 3.824034 4.371856 0.000000 10 H 1.104015 2.542456 3.926271 2.712645 0.000000 11 C 5.838737 4.774556 5.922527 5.612661 6.527871 12 C 4.782118 4.173480 5.504285 4.228515 5.423087 13 C 3.688083 3.384028 4.145677 3.272409 4.521970 14 C 4.182554 3.731348 3.451551 4.149683 5.180102 15 C 5.072533 3.962686 3.926009 5.453260 5.979447 16 C 5.533839 4.101888 5.049961 5.855684 6.261865 17 H 6.556854 5.343276 6.852067 6.352568 7.122287 18 H 5.410558 5.125814 6.287124 4.408089 6.035138 19 H 6.048347 5.036260 4.576823 6.298968 7.001717 20 H 5.037511 3.334453 4.854132 5.650920 5.628003 21 H 3.496519 2.379746 1.769994 4.824640 4.331905 22 H 2.177329 1.771036 2.388878 4.319510 2.453507 23 H 1.106051 3.084233 2.833469 2.361757 1.770512 24 H 2.197626 2.915780 4.703745 1.770569 2.373704 25 H 4.612532 3.881018 5.801868 4.219248 5.047537 26 H 6.523589 5.646473 6.348432 6.084354 7.304263 27 H 6.558103 4.978724 5.823345 6.959294 7.265461 28 H 4.866835 3.560388 3.309789 5.678614 5.738670 29 H 4.961282 4.787249 4.069493 4.577490 5.999880 30 H 3.298276 3.905392 2.302506 3.311214 4.399042 11 12 13 14 15 11 C 0.000000 12 C 1.545158 0.000000 13 C 2.452507 1.472084 0.000000 14 C 2.857711 2.656751 1.536338 0.000000 15 C 2.573825 3.130186 2.563269 1.523133 0.000000 16 C 1.539125 2.558170 2.743316 2.542003 1.541800 17 H 1.104582 2.180758 3.382023 3.940735 3.517351 18 H 2.191604 1.107886 2.142796 3.305073 3.970796 19 H 3.042256 3.844329 3.386905 2.161464 1.105886 20 H 2.168723 2.764476 2.909832 3.000384 2.172395 21 H 4.628737 4.538283 3.453440 2.730345 2.604502 22 H 6.331257 5.735873 4.680008 4.673600 4.984342 23 H 6.577817 5.528288 4.282024 4.540426 5.552354 24 H 4.832117 3.465376 2.931743 4.152993 5.109821 25 H 2.192528 1.109678 2.125555 3.461583 3.820848 26 H 1.106573 2.178350 2.908262 3.004762 2.791352 27 H 2.174865 3.506034 3.825803 3.459613 2.174865 28 H 3.490429 3.949776 3.218749 2.171268 1.110482 29 H 3.297029 3.165091 2.213291 1.105376 2.168823 30 H 5.009247 4.362499 2.904143 2.247382 3.480564 16 17 18 19 20 16 C 0.000000 17 H 2.177022 0.000000 18 H 3.489320 2.651531 0.000000 19 H 2.179003 3.944322 4.510000 0.000000 20 H 1.107765 2.538078 3.831479 3.047831 0.000000 21 H 3.515293 5.459399 5.495563 3.409970 3.231966 22 H 5.506711 7.002863 6.626905 5.930285 4.842536 23 H 6.247397 7.388699 6.070468 6.422625 5.867563 24 H 5.078721 5.351567 3.867779 6.109102 4.629154 25 H 3.017368 2.399161 1.770456 4.670285 2.822640 26 H 2.173380 1.771022 2.393109 2.872471 3.083547 27 H 1.105309 2.448808 4.333471 2.371661 1.771326 28 H 2.177464 4.325370 4.888554 1.769729 2.363010 29 H 3.241920 4.397488 3.498960 2.279420 3.922445 30 H 4.669560 6.063695 4.822459 3.982350 4.848737 21 22 23 24 25 21 H 0.000000 22 H 2.622014 0.000000 23 H 3.847881 2.548356 0.000000 24 H 4.575002 3.979346 3.048038 0.000000 25 H 4.796440 5.565501 5.506886 3.037154 0.000000 26 H 5.172020 7.089591 7.143017 5.565860 3.067145 27 H 4.198561 6.314102 7.262874 6.153601 3.927246 28 H 1.793227 4.329909 5.311997 5.312584 4.449434 29 H 3.628005 5.600567 5.153377 4.879781 4.140357 30 H 2.943149 4.041677 3.090720 4.127408 4.956559 26 27 28 29 30 26 H 0.000000 27 H 2.544427 0.000000 28 H 3.853567 2.638623 0.000000 29 H 3.062084 4.007117 2.931390 0.000000 30 H 5.161008 5.586582 3.544643 2.401191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7100286 0.7287812 0.6198327 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0125734841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000046 -0.000051 -0.000038 Rot= 1.000000 0.000014 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118788497528E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.01D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.01D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.25D-06 Max=6.84D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.01D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.98D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312344 -0.000707822 -0.000259478 2 6 0.000276486 -0.000354579 -0.000580278 3 6 0.000021180 0.000167814 -0.000085116 4 6 -0.000160410 0.000127720 0.000318421 5 6 -0.000326912 0.000174204 0.000922658 6 6 -0.000036405 -0.000169289 0.000093623 7 1 0.000037507 -0.000103588 0.000007399 8 1 0.000020888 -0.000003637 -0.000089141 9 1 -0.000044841 0.000086018 0.000125203 10 1 0.000007034 -0.000042873 0.000014834 11 6 -0.000206812 -0.000020644 -0.000386615 12 6 -0.000469612 0.000110438 -0.000981366 13 6 -0.000178790 0.000079301 -0.000196350 14 6 -0.000020781 -0.000045554 0.000131023 15 6 0.000431528 0.000192118 0.000736363 16 6 0.000322943 0.000509395 0.000317106 17 1 -0.000025464 0.000010625 -0.000059601 18 1 -0.000054162 -0.000072586 -0.000116876 19 1 0.000052493 -0.000023793 0.000114440 20 1 0.000030237 0.000098838 -0.000008116 21 1 0.000037656 -0.000059981 -0.000060923 22 1 0.000041959 -0.000073139 -0.000065037 23 1 -0.000023776 0.000031508 -0.000025401 24 1 -0.000046295 -0.000055360 0.000130312 25 1 -0.000068004 0.000065889 -0.000143834 26 1 -0.000013172 -0.000059220 -0.000004448 27 1 0.000051553 0.000044603 0.000063159 28 1 0.000065059 0.000072148 0.000077259 29 1 -0.000024416 -0.000034648 0.000031868 30 1 -0.000009017 0.000056095 -0.000021087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981366 RMS 0.000243481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011901477 at pt 36 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.27515 # 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 2.179784 -0.706169 1.218649 2 6 0 1.344897 -1.648826 0.325093 3 6 0 0.724629 -0.909837 -0.861075 4 6 0 0.794078 0.610196 -0.643695 5 6 0 2.042858 1.322162 -0.327630 6 6 0 2.977274 0.336626 0.413464 7 1 0 1.503732 -0.179236 1.920790 8 1 0 1.981271 -2.473923 -0.042550 9 1 0 2.531876 1.696354 -1.249075 10 1 0 3.651855 0.895116 1.085699 11 6 0 -2.825237 0.982773 0.246953 12 6 0 -1.557643 1.747489 -0.195966 13 6 0 -0.539987 0.770382 -0.616344 14 6 0 -0.842935 -0.701863 -0.934423 15 6 0 -1.783050 -1.363389 0.065111 16 6 0 -2.483687 -0.331489 0.971547 17 1 0 -3.435652 1.625404 0.906086 18 1 0 -1.801647 2.456387 -1.011670 19 1 0 -2.541234 -1.958615 -0.476848 20 1 0 -1.828834 -0.105916 1.836095 21 1 0 0.548619 -2.123536 0.936127 22 1 0 2.869536 -1.303893 1.840986 23 1 0 3.623480 -0.181575 -0.319530 24 1 0 1.842142 2.214594 0.297084 25 1 0 -1.169709 2.365865 0.639696 26 1 0 -3.448918 0.761691 -0.639962 27 1 0 -3.406317 -0.775393 1.387898 28 1 0 -1.222019 -2.084795 0.696149 29 1 0 -1.213870 -0.851382 -1.964709 30 1 0 1.146793 -1.263725 -1.814003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544046 0.000000 3 C 2.546410 1.528996 0.000000 4 C 2.668580 2.518954 1.537067 0.000000 5 C 2.554183 3.120891 2.646527 1.471816 0.000000 6 C 1.540044 2.571864 2.872721 2.441059 1.547138 7 H 1.108020 2.175126 2.979857 2.775498 2.756854 8 H 2.180593 1.104952 2.166909 3.358957 3.807273 9 H 3.462044 3.882931 3.195139 2.136859 1.108251 10 H 2.179170 3.517416 3.951763 3.352443 2.183744 11 C 5.370936 4.931677 4.172679 3.745865 4.913621 12 C 4.689342 4.497910 3.565462 2.650375 3.627926 13 C 3.597854 3.208061 2.117140 1.343926 2.656860 14 C 3.711141 2.696243 1.583001 2.117978 3.576685 15 C 4.179311 3.151685 2.711455 3.322504 4.690842 16 C 4.685019 4.100163 3.739824 3.773528 4.991195 17 H 6.088272 5.823383 5.182494 4.617693 5.623885 18 H 5.552286 5.342326 4.211439 3.206496 4.066275 19 H 5.170236 3.980088 3.451584 4.213185 5.639119 20 H 4.100068 3.838785 3.800156 3.679924 4.659518 21 H 2.179323 1.110303 2.175771 3.166919 3.962659 22 H 1.104688 2.177483 3.472324 3.760971 3.504633 23 H 2.173811 2.785732 3.037593 2.955926 2.181664 24 H 3.081256 3.895388 3.514574 2.134853 1.107696 25 H 4.581669 4.747628 4.070756 2.930175 3.513634 26 H 6.106663 5.451842 4.501266 4.245701 5.529130 27 H 5.589093 4.946360 4.705387 4.867293 6.085744 28 H 3.707544 2.629983 2.755887 3.622541 4.828550 29 H 4.655292 3.525110 2.231414 2.813031 4.243890 30 H 3.251909 2.182493 1.100695 2.237321 3.114329 6 7 8 9 10 6 C 0.000000 7 H 2.170132 0.000000 8 H 3.016481 3.057505 0.000000 9 H 2.193462 3.823998 4.376081 0.000000 10 H 1.104024 2.542841 3.926095 2.710628 0.000000 11 C 5.840751 4.784555 5.927485 5.607669 6.531760 12 C 4.788258 4.191054 5.510696 4.223247 5.432133 13 C 3.690498 3.393466 4.148674 3.270186 4.525930 14 C 4.182016 3.732589 3.451343 4.152084 5.180190 15 C 5.066763 3.955844 3.926193 5.450477 5.973327 16 C 5.529912 4.101676 5.055122 5.848006 6.257991 17 H 6.559669 5.355732 6.859114 6.345167 7.127295 18 H 5.418716 5.145032 6.289485 4.406068 6.047909 19 H 6.042741 5.027585 4.572440 6.300125 6.995690 20 H 5.031739 3.334448 4.863503 5.637574 5.621664 21 H 3.496275 2.379518 1.770048 4.827005 4.331825 22 H 2.177322 1.771058 2.388659 4.320182 2.453186 23 H 1.106072 3.084213 2.833449 2.362683 1.770519 24 H 2.197460 2.912277 4.702861 1.770569 2.374446 25 H 4.622388 3.907176 5.815298 4.209208 5.060583 26 H 6.525820 5.654337 6.349256 6.083955 7.308671 27 H 6.552583 4.974732 5.827288 6.951640 7.259457 28 H 4.855642 3.544097 3.310311 5.672100 5.725929 29 H 4.963140 4.788971 4.066480 4.586252 6.002543 30 H 3.297482 3.905406 2.301951 3.316574 4.398204 11 12 13 14 15 11 C 0.000000 12 C 1.545239 0.000000 13 C 2.452093 1.472101 0.000000 14 C 2.857126 2.656210 1.536378 0.000000 15 C 2.573654 3.129941 2.561750 1.523319 0.000000 16 C 1.539148 2.557888 2.741074 2.542040 1.541861 17 H 1.104553 2.180904 3.381381 3.940283 3.517274 18 H 2.191667 1.107902 2.142588 3.301460 3.968689 19 H 3.042418 3.844678 3.387015 2.161717 1.105829 20 H 2.168740 2.763679 2.905767 3.000486 2.172491 21 H 4.637566 4.550034 3.459768 2.730666 2.602532 22 H 6.340364 5.749784 4.686783 4.674160 4.980344 23 H 6.577428 5.529972 4.281212 4.538464 5.547540 24 H 4.827455 3.466962 2.931662 4.151141 5.098803 25 H 2.192707 1.109600 2.125972 3.463465 3.822783 26 H 1.106560 2.178497 2.909040 3.003305 2.790736 27 H 2.174984 3.505874 3.823906 3.459698 2.174971 28 H 3.490281 3.949040 3.215563 2.171398 1.110582 29 H 3.294249 3.162399 2.214120 1.105187 2.169398 30 H 5.007126 4.358833 2.901241 2.246857 3.482095 16 17 18 19 20 16 C 0.000000 17 H 2.177144 0.000000 18 H 3.488636 2.652978 0.000000 19 H 2.179151 3.944322 4.508354 0.000000 20 H 1.107771 2.538552 3.830913 3.047903 0.000000 21 H 3.522437 5.470820 5.503940 3.401602 3.245461 22 H 5.509853 7.015000 6.640580 5.922622 4.848696 23 H 6.243944 7.389091 6.072060 6.417657 5.863461 24 H 5.064606 5.345385 3.879240 6.101527 4.607535 25 H 3.018672 2.398697 1.770466 4.672139 2.824096 26 H 2.173402 1.771000 2.392417 2.872378 3.083548 27 H 1.105281 2.448842 4.333277 2.371847 1.771308 28 H 2.177552 4.325485 4.886200 1.769794 2.362978 29 H 3.241038 4.394571 3.492149 2.280699 3.921736 30 H 4.669982 6.061745 4.814174 3.984018 4.849545 21 22 23 24 25 21 H 0.000000 22 H 2.622449 0.000000 23 H 3.847423 2.548698 0.000000 24 H 4.571756 3.977300 3.048770 0.000000 25 H 4.816145 5.587999 5.512189 3.035048 0.000000 26 H 5.175799 7.095393 7.142215 5.566354 3.066870 27 H 4.202750 6.314344 7.258511 6.138096 3.928069 28 H 1.787247 4.319871 5.304028 5.294628 4.451326 29 H 3.624858 5.600204 5.153175 4.884172 4.139512 30 H 2.942839 4.040841 3.088442 4.127820 4.955880 26 27 28 29 30 26 H 0.000000 27 H 2.544928 0.000000 28 H 3.853149 2.638979 0.000000 29 H 3.058169 4.006566 2.932838 0.000000 30 H 5.157639 5.587615 3.547716 2.401139 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7101917 0.7287957 0.6195592 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0054259404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000047 -0.000045 -0.000041 Rot= 1.000000 0.000012 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117443992106E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.79D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.08D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.96D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310060 -0.000658238 -0.000248849 2 6 0.000267274 -0.000329270 -0.000538794 3 6 0.000019648 0.000150093 -0.000071267 4 6 -0.000151610 0.000112829 0.000300695 5 6 -0.000312951 0.000160683 0.000865124 6 6 -0.000031810 -0.000146233 0.000083920 7 1 0.000037923 -0.000097985 0.000006352 8 1 0.000019640 -0.000002559 -0.000082912 9 1 -0.000044061 0.000079590 0.000119731 10 1 0.000006256 -0.000038598 0.000013230 11 6 -0.000191250 -0.000011911 -0.000358213 12 6 -0.000430558 0.000095976 -0.000911785 13 6 -0.000167004 0.000067541 -0.000181384 14 6 -0.000020035 -0.000048619 0.000125904 15 6 0.000387073 0.000184122 0.000677784 16 6 0.000288811 0.000480385 0.000286562 17 1 -0.000022922 0.000010442 -0.000055122 18 1 -0.000048779 -0.000069170 -0.000106766 19 1 0.000047661 -0.000019882 0.000105418 20 1 0.000026448 0.000091392 -0.000008778 21 1 0.000036794 -0.000055428 -0.000056462 22 1 0.000041142 -0.000067159 -0.000063071 23 1 -0.000022467 0.000031937 -0.000023148 24 1 -0.000043980 -0.000054519 0.000120526 25 1 -0.000062974 0.000058893 -0.000135212 26 1 -0.000012011 -0.000053351 -0.000003149 27 1 0.000046794 0.000042994 0.000057376 28 1 0.000057665 0.000067034 0.000070467 29 1 -0.000021938 -0.000032882 0.000030236 30 1 -0.000008839 0.000051891 -0.000018414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911785 RMS 0.000226400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.012788356 at pt 48 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.45054 # 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 2.183128 -0.713095 1.216015 2 6 0 1.347750 -1.652276 0.319492 3 6 0 0.724800 -0.908256 -0.861811 4 6 0 0.792474 0.611284 -0.640539 5 6 0 2.039483 1.323774 -0.318525 6 6 0 2.976997 0.335119 0.414370 7 1 0 1.507893 -0.190924 1.922476 8 1 0 1.984255 -2.475034 -0.053193 9 1 0 2.527477 1.707381 -1.236627 10 1 0 3.652921 0.890615 1.087754 11 6 0 -2.827264 0.982744 0.243202 12 6 0 -1.562172 1.748392 -0.205492 13 6 0 -0.541716 0.770946 -0.618275 14 6 0 -0.843094 -0.702353 -0.933123 15 6 0 -1.779085 -1.361402 0.072185 16 6 0 -2.480725 -0.326501 0.974528 17 1 0 -3.438666 1.627264 0.899524 18 1 0 -1.808395 2.449685 -1.027104 19 1 0 -2.536577 -1.962009 -0.464671 20 1 0 -1.824666 -0.094287 1.836407 21 1 0 0.552895 -2.130749 0.929622 22 1 0 2.875328 -1.312950 1.833588 23 1 0 3.621671 -0.178217 -0.323412 24 1 0 1.836019 2.210260 0.313829 25 1 0 -1.176534 2.374862 0.625087 26 1 0 -3.451422 0.754926 -0.641654 27 1 0 -3.401206 -0.770621 1.395310 28 1 0 -1.214249 -2.077520 0.705999 29 1 0 -1.216762 -0.855568 -1.961681 30 1 0 1.145969 -1.257529 -1.817058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543915 0.000000 3 C 2.546011 1.528761 0.000000 4 C 2.671084 2.520654 1.537057 0.000000 5 C 2.554267 3.121287 2.646793 1.471858 0.000000 6 C 1.540005 2.571612 2.871762 2.441565 1.547096 7 H 1.108013 2.175031 2.979943 2.779283 2.756625 8 H 2.180566 1.104972 2.166768 3.360160 3.808464 9 H 3.463053 3.885944 3.198702 2.137050 1.108244 10 H 2.179135 3.517149 3.951030 3.353681 2.183673 11 C 5.378314 4.937600 4.173020 3.744528 4.910913 12 C 4.701795 4.506418 3.566340 2.650781 3.628360 13 C 3.604410 3.212708 2.117331 1.343894 2.656700 14 C 3.711729 2.696516 1.582963 2.118097 3.576615 15 C 4.174659 3.150058 2.710559 3.318491 4.684473 16 C 4.686074 4.104141 3.739782 3.768517 4.982737 17 H 6.097705 5.831089 5.183204 4.615902 5.620130 18 H 5.564801 5.347958 4.209533 3.208375 4.071354 19 H 5.163342 3.974776 3.450318 4.211336 5.635428 20 H 4.102465 3.846113 3.800355 3.671854 4.646103 21 H 2.179317 1.110401 2.175609 3.168841 3.962518 22 H 1.104701 2.177412 3.471848 3.763279 3.504646 23 H 2.173784 2.785120 3.035572 2.954359 2.181587 24 H 3.079030 3.893279 3.513130 2.134602 1.107757 25 H 4.601304 4.762692 4.074899 2.930701 3.512542 26 H 6.111806 5.454400 4.500608 4.246327 5.529741 27 H 5.587507 4.948463 4.705046 4.862232 6.076579 28 H 3.696477 2.625654 2.754109 3.615215 4.817180 29 H 4.655889 3.523523 2.232074 2.816754 4.248839 30 H 3.251406 2.182060 1.100850 2.236430 3.115621 6 7 8 9 10 6 C 0.000000 7 H 2.170109 0.000000 8 H 3.016805 3.057344 0.000000 9 H 2.193391 3.824010 4.380434 0.000000 10 H 1.104036 2.543154 3.926041 2.708593 0.000000 11 C 5.842788 4.794898 5.932520 5.602522 6.535637 12 C 4.794333 4.208860 5.517035 4.217838 5.441090 13 C 3.692918 3.403161 4.151654 3.267907 4.529882 14 C 4.181529 3.734053 3.451171 4.154478 5.180313 15 C 5.061185 3.949408 3.926656 5.447651 5.967382 16 C 5.526142 4.101958 5.060479 5.840203 6.254263 17 H 6.562449 5.368489 6.866191 6.337541 7.132228 18 H 5.426713 5.164359 6.291705 4.403942 6.060470 19 H 6.037301 5.019258 4.568416 6.301189 6.989805 20 H 5.026186 3.335071 4.873030 5.624117 5.615556 21 H 3.496035 2.379224 1.770098 4.829375 4.331721 22 H 2.177303 1.771080 2.388387 4.320836 2.452880 23 H 1.106092 3.084191 2.833641 2.363621 1.770527 24 H 2.197292 2.908796 4.701984 1.770569 2.375195 25 H 4.632146 3.933526 5.828562 4.198953 5.073528 26 H 6.528093 5.662526 6.350237 6.083453 7.313067 27 H 6.547242 4.971238 5.831498 6.943837 7.253620 28 H 4.844835 3.528332 3.311317 5.665668 5.713572 29 H 4.964975 4.790844 4.063436 4.594970 6.005167 30 H 3.296735 3.905478 2.301361 3.322072 4.397416 11 12 13 14 15 11 C 0.000000 12 C 1.545316 0.000000 13 C 2.451679 1.472115 0.000000 14 C 2.856610 2.655687 1.536414 0.000000 15 C 2.573508 3.129692 2.560219 1.523506 0.000000 16 C 1.539172 2.557610 2.738826 2.542092 1.541927 17 H 1.104525 2.181046 3.380727 3.939886 3.517217 18 H 2.191731 1.107918 2.142378 3.297875 3.966570 19 H 3.042557 3.844960 3.387050 2.161959 1.105775 20 H 2.168756 2.762919 2.901732 3.000587 2.172587 21 H 4.646557 4.561769 3.466121 2.731103 2.601005 22 H 6.349732 5.763773 4.693660 4.674846 4.976791 23 H 6.577055 5.531542 4.280379 4.536584 5.542977 24 H 4.822654 3.468533 2.931564 4.149199 5.087645 25 H 2.192883 1.109524 2.126379 3.465321 3.824713 26 H 1.106546 2.178641 2.909844 3.001998 2.790183 27 H 2.175098 3.505715 3.821994 3.459797 2.175076 28 H 3.490160 3.948350 3.212438 2.171535 1.110669 29 H 3.291598 3.159766 2.214944 1.105004 2.169951 30 H 5.005005 4.355082 2.898288 2.246316 3.483672 16 17 18 19 20 16 C 0.000000 17 H 2.177263 0.000000 18 H 3.487946 2.654440 0.000000 19 H 2.179289 3.944321 4.506620 0.000000 20 H 1.107778 2.538992 3.830372 3.047977 0.000000 21 H 3.529898 5.482347 5.512245 3.393724 3.259177 22 H 5.513471 7.027364 6.654190 5.915402 4.855418 23 H 6.240663 7.389431 6.073440 6.412947 5.859560 24 H 5.050342 5.339028 3.890653 6.093725 4.585825 25 H 3.019998 2.398220 1.770475 4.673942 2.825609 26 H 2.173427 1.770979 2.391718 2.872282 3.083551 27 H 1.105253 2.448889 4.333071 2.372028 1.771291 28 H 2.177644 4.325610 4.883875 1.769848 2.362973 29 H 3.240191 4.391788 3.485422 2.281921 3.921042 30 H 4.670404 6.059763 4.805802 3.985773 4.850320 21 22 23 24 25 21 H 0.000000 22 H 2.622907 0.000000 23 H 3.847059 2.548980 0.000000 24 H 4.568366 3.975279 3.049500 0.000000 25 H 4.835721 5.610527 5.517303 3.033060 0.000000 26 H 5.179825 7.101458 7.141476 5.566685 3.066584 27 H 4.207342 6.315147 7.254361 6.122399 3.928927 28 H 1.782033 4.310530 5.296524 5.276646 4.453277 29 H 3.621797 5.599863 5.152977 4.888427 4.138679 30 H 2.942534 4.039922 3.086259 4.128245 4.955033 26 27 28 29 30 26 H 0.000000 27 H 2.545396 0.000000 28 H 3.852774 2.639302 0.000000 29 H 3.054483 4.006046 2.934228 0.000000 30 H 5.154373 5.588666 3.550892 2.401039 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7104007 0.7287718 0.6192672 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9958407641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000047 -0.000041 -0.000043 Rot= 1.000000 0.000010 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116197165243E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=2.00D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.85D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.75D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 30 RMS=2.88D-08 Max=2.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.93D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305107 -0.000608470 -0.000237151 2 6 0.000254732 -0.000303240 -0.000496280 3 6 0.000018134 0.000133990 -0.000058310 4 6 -0.000142434 0.000099685 0.000282666 5 6 -0.000296981 0.000147164 0.000806910 6 6 -0.000027131 -0.000126238 0.000073217 7 1 0.000038154 -0.000092114 0.000005273 8 1 0.000018014 -0.000001665 -0.000076475 9 1 -0.000043073 0.000073075 0.000114129 10 1 0.000005717 -0.000034740 0.000011422 11 6 -0.000176199 -0.000005164 -0.000330649 12 6 -0.000392994 0.000082683 -0.000842301 13 6 -0.000155056 0.000057543 -0.000166462 14 6 -0.000019078 -0.000050028 0.000119920 15 6 0.000345906 0.000175022 0.000620458 16 6 0.000256650 0.000449777 0.000257089 17 1 -0.000020583 0.000010043 -0.000050811 18 1 -0.000043656 -0.000065601 -0.000096763 19 1 0.000043230 -0.000016392 0.000096671 20 1 0.000022850 0.000083997 -0.000009333 21 1 0.000035400 -0.000050661 -0.000051900 22 1 0.000039905 -0.000061200 -0.000060873 23 1 -0.000021406 0.000031841 -0.000021040 24 1 -0.000041292 -0.000053610 0.000110721 25 1 -0.000058141 0.000052123 -0.000126485 26 1 -0.000010801 -0.000047847 -0.000002006 27 1 0.000042268 0.000041086 0.000051745 28 1 0.000050872 0.000062087 0.000063871 29 1 -0.000019568 -0.000030930 0.000028548 30 1 -0.000008548 0.000047783 -0.000015800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842301 RMS 0.000209398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.013831669 at pt 48 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.62593 # 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 2.186679 -0.720022 1.213302 2 6 0 1.350679 -1.655710 0.313924 3 6 0 0.724966 -0.906724 -0.862465 4 6 0 0.790846 0.612317 -0.637332 5 6 0 2.036021 1.325365 -0.309341 6 6 0 2.976757 0.333704 0.415221 7 1 0 1.512372 -0.202728 1.924212 8 1 0 1.987249 -2.476134 -0.063823 9 1 0 2.522900 1.718489 -1.223996 10 1 0 3.654016 0.886245 1.089715 11 6 0 -2.829289 0.982780 0.239453 12 6 0 -1.566650 1.749226 -0.215004 13 6 0 -0.543452 0.771450 -0.620192 14 6 0 -0.843258 -0.702895 -0.931789 15 6 0 -1.775253 -1.359364 0.079187 16 6 0 -2.477882 -0.321460 0.977421 17 1 0 -3.441615 1.629199 0.892996 18 1 0 -1.815008 2.442893 -1.042447 19 1 0 -2.532063 -1.965199 -0.452630 20 1 0 -1.820666 -0.082703 1.836635 21 1 0 0.557306 -2.137888 0.923224 22 1 0 2.881453 -1.321995 1.825931 23 1 0 3.619885 -0.174639 -0.327381 24 1 0 1.829748 2.205753 0.330683 25 1 0 -1.183291 2.383694 0.610442 26 1 0 -3.453939 0.748334 -0.643304 27 1 0 -3.396258 -0.765716 1.402567 28 1 0 -1.206769 -2.070271 0.715731 29 1 0 -1.219574 -0.859827 -1.958628 30 1 0 1.145124 -1.251377 -1.820015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543790 0.000000 3 C 2.545638 1.528524 0.000000 4 C 2.673635 2.522349 1.537046 0.000000 5 C 2.554358 3.121691 2.647079 1.471895 0.000000 6 C 1.539966 2.571411 2.870837 2.442069 1.547051 7 H 1.108005 2.174932 2.980132 2.783237 2.756454 8 H 2.180539 1.104993 2.166618 3.361372 3.809731 9 H 3.464072 3.889024 3.202345 2.137241 1.108237 10 H 2.179093 3.516923 3.950326 3.354917 2.183596 11 C 5.385894 4.943613 4.173390 3.743177 4.908134 12 C 4.714310 4.514882 3.567181 2.651172 3.628746 13 C 3.611067 3.217361 2.117510 1.343864 2.656526 14 C 3.712442 2.696853 1.582934 2.118203 3.576524 15 C 4.170358 3.148710 2.709740 3.314482 4.678091 16 C 4.687496 4.108325 3.739779 3.763503 4.974245 17 H 6.107301 5.838838 5.183912 4.614074 5.616264 18 H 5.577270 5.353491 4.207588 3.210235 4.076364 19 H 5.156774 3.969770 3.449141 4.209445 5.631672 20 H 4.105306 3.853626 3.800578 3.663818 4.632700 21 H 2.179300 1.110488 2.175444 3.170726 3.962315 22 H 1.104716 2.177338 3.471363 3.765616 3.504662 23 H 2.173759 2.784625 3.033615 2.952767 2.181504 24 H 3.076780 3.891103 3.511646 2.134341 1.107820 25 H 4.620951 4.777626 4.078939 2.931200 3.511414 26 H 6.117158 5.457112 4.500055 4.246968 5.530294 27 H 5.586331 4.950823 4.704757 4.857160 6.067364 28 H 3.685951 2.621803 2.752479 3.607980 4.805913 29 H 4.656527 3.521949 2.232713 2.820429 4.253717 30 H 3.250875 2.181612 1.101009 2.235533 3.116958 6 7 8 9 10 6 C 0.000000 7 H 2.170078 0.000000 8 H 3.017251 3.057150 0.000000 9 H 2.193319 3.824063 4.384950 0.000000 10 H 1.104048 2.543401 3.926112 2.706531 0.000000 11 C 5.844858 4.805608 5.937601 5.597221 6.539535 12 C 4.800357 4.226907 5.523289 4.212295 5.449989 13 C 3.695345 3.413126 4.154611 3.265575 4.533839 14 C 4.181087 3.735760 3.451016 4.156862 5.180475 15 C 5.055789 3.943400 3.927346 5.444776 5.961618 16 C 5.522535 4.102760 5.065985 5.832277 6.250707 17 H 6.565216 5.381575 6.873269 6.329697 7.137132 18 H 5.434564 5.183805 6.293782 4.401724 6.072849 19 H 6.032016 5.011301 4.564691 6.302159 6.984063 20 H 5.020864 3.336348 4.882670 5.610554 5.609714 21 H 3.495795 2.378860 1.770144 4.831745 4.331595 22 H 2.177274 1.771102 2.388056 4.321476 2.452589 23 H 1.106112 3.084165 2.834051 2.364577 1.770536 24 H 2.197122 2.905314 4.701118 1.770568 2.375960 25 H 4.641828 3.960072 5.841651 4.188497 5.086413 26 H 6.530409 5.671058 6.351340 6.082845 7.317472 27 H 6.542086 4.968271 5.835921 6.935887 7.247980 28 H 4.834386 3.513100 3.312729 5.659299 5.701585 29 H 4.966777 4.792886 4.060351 4.603641 6.007748 30 H 3.296004 3.905608 2.300742 3.327703 4.396646 11 12 13 14 15 11 C 0.000000 12 C 1.545389 0.000000 13 C 2.451265 1.472127 0.000000 14 C 2.856157 2.655179 1.536447 0.000000 15 C 2.573387 3.129440 2.558678 1.523693 0.000000 16 C 1.539197 2.557335 2.736575 2.542159 1.541998 17 H 1.104499 2.181183 3.380061 3.939538 3.517180 18 H 2.191794 1.107934 2.142166 3.294318 3.964443 19 H 3.042681 3.845184 3.387019 2.162190 1.105724 20 H 2.168771 2.762193 2.897732 3.000690 2.172683 21 H 4.655657 4.573446 3.472470 2.731640 2.599871 22 H 6.359362 5.777840 4.700639 4.675658 4.973673 23 H 6.576684 5.532995 4.279509 4.534756 5.538627 24 H 4.817739 3.470117 2.931462 4.147172 5.076352 25 H 2.193058 1.109448 2.126778 3.467150 3.826635 26 H 1.106532 2.178781 2.910670 3.000824 2.789690 27 H 2.175207 3.505557 3.820070 3.459909 2.175180 28 H 3.490063 3.947700 3.209370 2.171676 1.110743 29 H 3.289064 3.157188 2.215765 1.104825 2.170486 30 H 5.002882 4.351252 2.895288 2.245761 3.485288 16 17 18 19 20 16 C 0.000000 17 H 2.177379 0.000000 18 H 3.487251 2.655915 0.000000 19 H 2.179418 3.944324 4.504812 0.000000 20 H 1.107784 2.539397 3.829854 3.048051 0.000000 21 H 3.537614 5.493926 5.520443 3.386295 3.273050 22 H 5.517564 7.039964 6.667738 5.908613 4.862703 23 H 6.237534 7.389718 6.074608 6.408452 5.855853 24 H 5.035946 5.332530 3.902047 6.085706 4.564038 25 H 3.021341 2.397733 1.770484 4.675701 2.827174 26 H 2.173453 1.770958 2.391012 2.872190 3.083554 27 H 1.105227 2.448946 4.332853 2.372204 1.771274 28 H 2.177740 4.325741 4.881577 1.769890 2.362990 29 H 3.239377 4.389131 3.478777 2.283091 3.920364 30 H 4.670821 6.057748 4.797357 3.987604 4.851062 21 22 23 24 25 21 H 0.000000 22 H 2.623399 0.000000 23 H 3.846785 2.549208 0.000000 24 H 4.564804 3.973268 3.050231 0.000000 25 H 4.855123 5.633088 5.522235 3.031226 0.000000 26 H 5.184050 7.107783 7.140775 5.566872 3.066288 27 H 4.212279 6.316513 7.250404 6.106529 3.929818 28 H 1.777522 4.301862 5.289432 5.258619 4.455271 29 H 3.618814 5.599546 5.152748 4.892554 4.137857 30 H 2.942242 4.038904 3.084115 4.128676 4.954026 26 27 28 29 30 26 H 0.000000 27 H 2.545832 0.000000 28 H 3.852439 2.639597 0.000000 29 H 3.051007 4.005551 2.935564 0.000000 30 H 5.151201 5.589727 3.554151 2.400900 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7106624 0.7287100 0.6189573 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9840106861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000048 -0.000036 -0.000045 Rot= 1.000000 0.000008 -0.000026 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115047509525E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.70D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.89D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297696 -0.000558625 -0.000224443 2 6 0.000239361 -0.000276702 -0.000452930 3 6 0.000016659 0.000119315 -0.000046205 4 6 -0.000132904 0.000088100 0.000264354 5 6 -0.000279199 0.000133756 0.000748103 6 6 -0.000022397 -0.000108929 0.000061648 7 1 0.000038204 -0.000086009 0.000004165 8 1 0.000016080 -0.000000948 -0.000069871 9 1 -0.000041897 0.000066486 0.000108422 10 1 0.000005381 -0.000031244 0.000009433 11 6 -0.000161636 -0.000000183 -0.000303882 12 6 -0.000356788 0.000070520 -0.000772962 13 6 -0.000142976 0.000049111 -0.000151576 14 6 -0.000017938 -0.000049994 0.000113196 15 6 0.000307657 0.000164934 0.000564314 16 6 0.000226261 0.000417776 0.000228642 17 1 -0.000018431 0.000009454 -0.000046657 18 1 -0.000038767 -0.000061883 -0.000086877 19 1 0.000039157 -0.000013278 0.000088176 20 1 0.000019423 0.000076658 -0.000009788 21 1 0.000033541 -0.000045741 -0.000047247 22 1 0.000038277 -0.000055264 -0.000058459 23 1 -0.000020565 0.000031285 -0.000019057 24 1 -0.000038270 -0.000052641 0.000100889 25 1 -0.000053486 0.000045576 -0.000117659 26 1 -0.000009546 -0.000042675 -0.000001010 27 1 0.000037949 0.000038910 0.000046264 28 1 0.000044606 0.000057284 0.000057456 29 1 -0.000017297 -0.000028814 0.000026810 30 1 -0.000008154 0.000043763 -0.000013252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772962 RMS 0.000192468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015073601 at pt 48 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.80132 # 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 2.190444 -0.726948 1.210509 2 6 0 1.353664 -1.659116 0.308407 3 6 0 0.725128 -0.905232 -0.863029 4 6 0 0.789194 0.613301 -0.634069 5 6 0 2.032478 1.326930 -0.300077 6 6 0 2.976560 0.332367 0.415998 7 1 0 1.517196 -0.214633 1.926002 8 1 0 1.990206 -2.477240 -0.074409 9 1 0 2.518142 1.729681 -1.211175 10 1 0 3.655176 0.881979 1.091543 11 6 0 -2.831317 0.982872 0.235700 12 6 0 -1.571082 1.749990 -0.224496 13 6 0 -0.545195 0.771902 -0.622093 14 6 0 -0.843425 -0.703482 -0.930423 15 6 0 -1.771546 -1.357281 0.086115 16 6 0 -2.475160 -0.316375 0.980223 17 1 0 -3.444515 1.631197 0.886486 18 1 0 -1.821492 2.436019 -1.057690 19 1 0 -2.527677 -1.968203 -0.440726 20 1 0 -1.816842 -0.071170 1.836781 21 1 0 0.561815 -2.144912 0.916958 22 1 0 2.887918 -1.331026 1.818005 23 1 0 3.618098 -0.170870 -0.331472 24 1 0 1.823348 2.201062 0.347662 25 1 0 -1.189992 2.392359 0.595774 26 1 0 -3.456465 0.741899 -0.644928 27 1 0 -3.391476 -0.760694 1.409658 28 1 0 -1.199554 -2.063041 0.725348 29 1 0 -1.222304 -0.864145 -1.955553 30 1 0 1.144268 -1.245265 -1.822861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543673 0.000000 3 C 2.545289 1.528288 0.000000 4 C 2.676235 2.524038 1.537032 0.000000 5 C 2.554455 3.122101 2.647381 1.471929 0.000000 6 C 1.539927 2.571259 2.869932 2.442567 1.547000 7 H 1.107998 2.174831 2.980435 2.787369 2.756332 8 H 2.180512 1.105016 2.166461 3.362602 3.811092 9 H 3.465106 3.892183 3.206068 2.137433 1.108231 10 H 2.179045 3.516734 3.949640 3.356155 2.183515 11 C 5.393684 4.949693 4.173781 3.741815 4.905297 12 C 4.726895 4.523288 3.567984 2.651549 3.629096 13 C 3.617831 3.222010 2.117675 1.343835 2.656342 14 C 3.713287 2.697246 1.582909 2.118297 3.576413 15 C 4.166407 3.147611 2.708986 3.310475 4.671695 16 C 4.689292 4.112686 3.739810 3.758489 4.965725 17 H 6.117074 5.846611 5.184612 4.612211 5.612305 18 H 5.589698 5.358916 4.205607 3.212077 4.081317 19 H 5.150529 3.965040 3.448041 4.207514 5.627851 20 H 4.108601 3.861297 3.800822 3.655820 4.619320 21 H 2.179272 1.110565 2.175277 3.172557 3.962034 22 H 1.104732 2.177260 3.470865 3.767986 3.504680 23 H 2.173735 2.784238 3.031685 2.951134 2.181418 24 H 3.074492 3.888846 3.510117 2.134070 1.107884 25 H 4.640616 4.792412 4.082878 2.931678 3.510271 26 H 6.122723 5.459951 4.499592 4.247620 5.530794 27 H 5.585573 4.953410 4.704511 4.852080 6.058106 28 H 3.675951 2.618381 2.750975 3.600824 4.794730 29 H 4.657212 3.520385 2.233336 2.824055 4.258523 30 H 3.250303 2.181152 1.101171 2.234630 3.118329 6 7 8 9 10 6 C 0.000000 7 H 2.170039 0.000000 8 H 3.017828 3.056922 0.000000 9 H 2.193245 3.824151 4.389663 0.000000 10 H 1.104062 2.543588 3.926311 2.704432 0.000000 11 C 5.846974 4.816711 5.942696 5.591770 6.543489 12 C 4.806343 4.245214 5.529446 4.206626 5.458862 13 C 3.697781 3.423375 4.157540 3.263188 4.537817 14 C 4.180684 3.737736 3.450861 4.159235 5.180679 15 C 5.050569 3.937848 3.928213 5.441849 5.956045 16 C 5.519101 4.104114 5.071595 5.824229 6.247356 17 H 6.567993 5.395021 6.880317 6.321642 7.142058 18 H 5.442281 5.203385 6.295713 4.399420 6.085075 19 H 6.026875 5.003739 4.561202 6.303033 6.978470 20 H 5.015792 3.338315 4.892385 5.596891 5.604182 21 H 3.495549 2.378423 1.770183 4.834111 4.331446 22 H 2.177236 1.771123 2.387661 4.322105 2.452309 23 H 1.106133 3.084136 2.834688 2.365560 1.770547 24 H 2.196950 2.901805 4.700265 1.770568 2.376748 25 H 4.651456 3.986826 5.854553 4.177854 5.099283 26 H 6.532771 5.679959 6.352525 6.082128 7.321911 27 H 6.537127 4.965869 5.840504 6.927793 7.242574 28 H 4.824273 3.498416 3.314474 5.652975 5.689960 29 H 4.968537 4.795122 4.057216 4.612263 6.010287 30 H 3.295255 3.905797 2.300099 3.333466 4.395859 11 12 13 14 15 11 C 0.000000 12 C 1.545459 0.000000 13 C 2.450851 1.472136 0.000000 14 C 2.855757 2.654683 1.536478 0.000000 15 C 2.573287 3.129185 2.557130 1.523880 0.000000 16 C 1.539223 2.557064 2.734324 2.542240 1.542072 17 H 1.104472 2.181317 3.379387 3.939233 3.517161 18 H 2.191858 1.107950 2.141954 3.290787 3.962311 19 H 3.042794 3.845360 3.386931 2.162413 1.105677 20 H 2.168785 2.761501 2.893772 3.000797 2.172778 21 H 4.664815 4.585022 3.478786 2.732258 2.599084 22 H 6.369260 5.791990 4.707723 4.676600 4.970990 23 H 6.576304 5.534324 4.278585 4.532946 5.534457 24 H 4.812736 3.471740 2.931368 4.145063 5.064925 25 H 2.193230 1.109374 2.127168 3.468950 3.828545 26 H 1.106518 2.178917 2.911514 2.999769 2.789253 27 H 2.175312 3.505401 3.818138 3.460032 2.175283 28 H 3.489985 3.947081 3.206351 2.171821 1.110807 29 H 3.286637 3.154664 2.216583 1.104651 2.171004 30 H 5.000754 4.347349 2.892247 2.245194 3.486933 16 17 18 19 20 16 C 0.000000 17 H 2.177493 0.000000 18 H 3.486553 2.657398 0.000000 19 H 2.179539 3.944334 4.502946 0.000000 20 H 1.107791 2.539771 3.829358 3.048124 0.000000 21 H 3.545528 5.505507 5.528501 3.379274 3.287019 22 H 5.522138 7.052815 6.681228 5.902247 4.870560 23 H 6.234542 7.389951 6.075559 6.404131 5.852336 24 H 5.021434 5.325923 3.913449 6.077478 4.542191 25 H 3.022698 2.397239 1.770492 4.677418 2.828784 26 H 2.173481 1.770938 2.390303 2.872108 3.083557 27 H 1.105201 2.449014 4.332624 2.372372 1.771257 28 H 2.177837 4.325877 4.879301 1.769924 2.363024 29 H 3.238592 4.386586 3.472214 2.284216 3.919705 30 H 4.671228 6.055702 4.788849 3.989500 4.851768 21 22 23 24 25 21 H 0.000000 22 H 2.623938 0.000000 23 H 3.846593 2.549387 0.000000 24 H 4.561036 3.971255 3.050969 0.000000 25 H 4.874301 5.655687 5.526993 3.029582 0.000000 26 H 5.188424 7.114369 7.140087 5.566939 3.065984 27 H 4.217502 6.318451 7.246624 6.090503 3.930736 28 H 1.773651 4.293853 5.282703 5.240530 4.457294 29 H 3.615904 5.599254 5.152452 4.896559 4.137043 30 H 2.941975 4.037769 3.081948 4.129102 4.952865 26 27 28 29 30 26 H 0.000000 27 H 2.546239 0.000000 28 H 3.852141 2.639869 0.000000 29 H 3.047719 4.005078 2.936852 0.000000 30 H 5.148115 5.590792 3.557474 2.400734 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7109843 0.7286104 0.6186293 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9700960283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000049 -0.000033 -0.000047 Rot= 1.000000 0.000007 -0.000027 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113994553155E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.42D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.07D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.66D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.33D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.84D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288042 -0.000508802 -0.000210784 2 6 0.000221653 -0.000249869 -0.000408939 3 6 0.000015237 0.000105888 -0.000034910 4 6 -0.000123052 0.000077881 0.000245791 5 6 -0.000259784 0.000120556 0.000688761 6 6 -0.000017636 -0.000093927 0.000049367 7 1 0.000038079 -0.000079710 0.000003026 8 1 0.000013909 -0.000000395 -0.000063147 9 1 -0.000040550 0.000059830 0.000102631 10 1 0.000005210 -0.000028062 0.000007292 11 6 -0.000147540 0.000003262 -0.000277865 12 6 -0.000321814 0.000059450 -0.000703818 13 6 -0.000130785 0.000042051 -0.000136702 14 6 -0.000016640 -0.000048702 0.000105856 15 6 0.000271946 0.000153948 0.000509293 16 6 0.000197440 0.000384579 0.000201180 17 1 -0.000016451 0.000008697 -0.000042648 18 1 -0.000034090 -0.000058019 -0.000077121 19 1 0.000035396 -0.000010498 0.000079905 20 1 0.000016156 0.000069381 -0.000010145 21 1 0.000031287 -0.000040723 -0.000042514 22 1 0.000036282 -0.000049354 -0.000055845 23 1 -0.000019917 0.000030333 -0.000017174 24 1 -0.000034951 -0.000051615 0.000091021 25 1 -0.000048992 0.000039255 -0.000108742 26 1 -0.000008255 -0.000037805 -0.000000155 27 1 0.000033814 0.000036497 0.000040930 28 1 0.000038796 0.000052606 0.000051208 29 1 -0.000015118 -0.000026558 0.000025026 30 1 -0.000007672 0.000039823 -0.000010780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703818 RMS 0.000175610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016571328 at pt 72 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 12.97672 # 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 2.194434 -0.733869 1.207633 2 6 0 1.356684 -1.662487 0.302963 3 6 0 0.725286 -0.903773 -0.863498 4 6 0 0.787518 0.614244 -0.630743 5 6 0 2.028862 1.328470 -0.290728 6 6 0 2.976417 0.331092 0.416676 7 1 0 1.522401 -0.226622 1.927853 8 1 0 1.993077 -2.478371 -0.084915 9 1 0 2.513200 1.740967 -1.198156 10 1 0 3.656441 0.877790 1.093193 11 6 0 -2.833354 0.983011 0.231932 12 6 0 -1.575472 1.750688 -0.233963 13 6 0 -0.546944 0.772309 -0.623973 14 6 0 -0.843592 -0.704104 -0.929028 15 6 0 -1.767956 -1.355154 0.092965 16 6 0 -2.472564 -0.311256 0.982927 17 1 0 -3.447384 1.633246 0.879980 18 1 0 -1.827851 2.429072 -1.072825 19 1 0 -2.523403 -1.971039 -0.428960 20 1 0 -1.813205 -0.059694 1.836845 21 1 0 0.566389 -2.151774 0.910858 22 1 0 2.894736 -1.340045 1.809796 23 1 0 3.616286 -0.166939 -0.335726 24 1 0 1.816840 2.196170 0.364784 25 1 0 -1.196648 2.400855 0.581097 26 1 0 -3.458995 0.735611 -0.646542 27 1 0 -3.386866 -0.755572 1.416570 28 1 0 -1.192588 -2.055825 0.734854 29 1 0 -1.224949 -0.868511 -1.952460 30 1 0 1.143411 -1.239190 -1.825582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543562 0.000000 3 C 2.544965 1.528051 0.000000 4 C 2.678889 2.525719 1.537018 0.000000 5 C 2.554553 3.122517 2.647694 1.471959 0.000000 6 C 1.539888 2.571152 2.869029 2.443060 1.546946 7 H 1.107991 2.174727 2.980866 2.791688 2.756251 8 H 2.180485 1.105039 2.166297 3.363862 3.812568 9 H 3.466158 3.895432 3.209873 2.137625 1.108225 10 H 2.178993 3.516583 3.948959 3.357399 2.183429 11 C 5.401696 4.955818 4.174188 3.740442 4.902414 12 C 4.739559 4.531622 3.568749 2.651917 3.629424 13 C 3.624708 3.226646 2.117827 1.343807 2.656152 14 C 3.714270 2.697687 1.582890 2.118380 3.576279 15 C 4.162813 3.146733 2.708288 3.306467 4.665285 16 C 4.691478 4.117198 3.739867 3.753480 4.957190 17 H 6.127046 5.854389 5.185302 4.610319 5.608272 18 H 5.602094 5.364225 4.203592 3.213906 4.086225 19 H 5.144610 3.960555 3.447008 4.205544 5.623965 20 H 4.112370 3.869100 3.801086 3.647868 4.605979 21 H 2.179234 1.110633 2.175107 3.174316 3.961658 22 H 1.104749 2.177181 3.470351 3.770390 3.504698 23 H 2.173714 2.783951 3.029744 2.949442 2.181327 24 H 3.072149 3.886489 3.508534 2.133792 1.107950 25 H 4.660308 4.807037 4.086716 2.932140 3.509131 26 H 6.128507 5.462893 4.499207 4.248276 5.531244 27 H 5.585252 4.956197 4.704303 4.846996 6.048819 28 H 3.666470 2.615346 2.749580 3.593736 4.783618 29 H 4.657949 3.518829 2.233942 2.827635 4.263257 30 H 3.249676 2.180681 1.101335 2.233723 3.119723 6 7 8 9 10 6 C 0.000000 7 H 2.169992 0.000000 8 H 3.018548 3.056656 0.000000 9 H 2.193171 3.824268 4.394616 0.000000 10 H 1.104077 2.543720 3.926645 2.702287 0.000000 11 C 5.849151 4.828246 5.947773 5.586169 6.547540 12 C 4.812305 4.263804 5.535495 4.200833 5.467742 13 C 3.700229 3.433929 4.160434 3.260746 4.541831 14 C 4.180313 3.740011 3.450687 4.161593 5.180932 15 C 5.045522 3.932791 3.929202 5.438865 5.950679 16 C 5.515854 4.106068 5.077266 5.816062 6.244253 17 H 6.570805 5.408873 6.887310 6.313383 7.147062 18 H 5.449874 5.223119 6.297496 4.397035 6.097177 19 H 6.021871 4.996608 4.557889 6.303810 6.973038 20 H 5.010995 3.341020 4.902137 5.583134 5.599010 21 H 3.495293 2.377908 1.770217 4.836471 4.331273 22 H 2.177189 1.771144 2.387196 4.322728 2.452042 23 H 1.106153 3.084105 2.835565 2.366578 1.770559 24 H 2.196777 2.898241 4.699428 1.770567 2.377569 25 H 4.661054 4.013803 5.867262 4.167032 5.112185 26 H 6.535182 5.689263 6.353755 6.081293 7.326413 27 H 6.532381 4.964081 5.845193 6.919558 7.237446 28 H 4.814479 3.484307 3.316478 5.646682 5.678696 29 H 4.970244 4.797581 4.054018 4.620834 6.012781 30 H 3.294452 3.906047 2.299440 3.339360 4.395017 11 12 13 14 15 11 C 0.000000 12 C 1.545527 0.000000 13 C 2.450437 1.472143 0.000000 14 C 2.855405 2.654199 1.536507 0.000000 15 C 2.573208 3.128927 2.555576 1.524068 0.000000 16 C 1.539250 2.556797 2.732079 2.542332 1.542150 17 H 1.104447 2.181448 3.378704 3.938965 3.517158 18 H 2.191921 1.107966 2.141741 3.287284 3.960179 19 H 3.042904 3.845498 3.386795 2.162628 1.105632 20 H 2.168798 2.760842 2.889857 3.000911 2.172874 21 H 4.673978 4.596455 3.485036 2.732942 2.598599 22 H 6.379440 5.806233 4.714916 4.677677 4.968745 23 H 6.575901 5.535522 4.277587 4.531121 5.530433 24 H 4.807671 3.473432 2.931296 4.142878 5.053369 25 H 2.193400 1.109300 2.127550 3.470720 3.830439 26 H 1.106503 2.179051 2.912370 2.998819 2.788868 27 H 2.175412 3.505246 3.816202 3.460162 2.175384 28 H 3.489924 3.946486 3.203374 2.171969 1.110860 29 H 3.284306 3.152190 2.217398 1.104480 2.171507 30 H 4.998620 4.343380 2.889168 2.244617 3.488600 16 17 18 19 20 16 C 0.000000 17 H 2.177604 0.000000 18 H 3.485852 2.658885 0.000000 19 H 2.179654 3.944355 4.501037 0.000000 20 H 1.107797 2.540114 3.828884 3.048195 0.000000 21 H 3.553581 5.517037 5.536383 3.372624 3.301018 22 H 5.527208 7.065939 6.694667 5.896304 4.879009 23 H 6.231674 7.390131 6.076283 6.399941 5.849011 24 H 5.006822 5.319244 3.924887 6.069050 4.520299 25 H 3.024065 2.396741 1.770501 4.679097 2.830432 26 H 2.173510 1.770918 2.389593 2.872043 3.083561 27 H 1.105175 2.449090 4.332386 2.372532 1.771240 28 H 2.177935 4.326015 4.877044 1.769949 2.363068 29 H 3.237834 4.384143 3.465732 2.285302 3.919064 30 H 4.671623 6.053623 4.780292 3.991452 4.852439 21 22 23 24 25 21 H 0.000000 22 H 2.624536 0.000000 23 H 3.846480 2.549524 0.000000 24 H 4.557021 3.969223 3.051721 0.000000 25 H 4.893206 5.678331 5.531587 3.028167 0.000000 26 H 5.192899 7.121224 7.139384 5.566906 3.065673 27 H 4.222955 6.320978 7.243008 6.074339 3.931680 28 H 1.770362 4.286497 5.276296 5.222362 4.459333 29 H 3.613066 5.598992 5.152046 4.900445 4.136237 30 H 2.941746 4.036493 3.079692 4.129517 4.951556 26 27 28 29 30 26 H 0.000000 27 H 2.546617 0.000000 28 H 3.851879 2.640123 0.000000 29 H 3.044600 4.004622 2.938097 0.000000 30 H 5.145106 5.591856 3.560845 2.400548 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113751 0.7284724 0.6182822 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9542101375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000049 -0.000030 -0.000050 Rot= 1.000000 0.000005 -0.000027 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113037818476E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=7.00D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.86D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.61D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=2.00D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.79D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276353 -0.000459105 -0.000196238 2 6 0.000202090 -0.000222936 -0.000364515 3 6 0.000013883 0.000093536 -0.000024386 4 6 -0.000112909 0.000068854 0.000227001 5 6 -0.000238888 0.000107643 0.000628930 6 6 -0.000012870 -0.000080866 0.000036544 7 1 0.000037785 -0.000073254 0.000001852 8 1 0.000011569 0.000000007 -0.000056345 9 1 -0.000039054 0.000053105 0.000096775 10 1 0.000005161 -0.000025140 0.000005026 11 6 -0.000133901 0.000005392 -0.000252553 12 6 -0.000287954 0.000049446 -0.000634925 13 6 -0.000118509 0.000036180 -0.000121812 14 6 -0.000015215 -0.000046344 0.000098018 15 6 0.000238416 0.000142155 0.000455338 16 6 0.000169996 0.000350377 0.000174666 17 1 -0.000014627 0.000007797 -0.000038772 18 1 -0.000029602 -0.000054013 -0.000067509 19 1 0.000031898 -0.000008014 0.000071837 20 1 0.000013033 0.000062170 -0.000010407 21 1 0.000028703 -0.000035667 -0.000037714 22 1 0.000033940 -0.000043466 -0.000053054 23 1 -0.000019435 0.000029051 -0.000015356 24 1 -0.000031363 -0.000050538 0.000081099 25 1 -0.000044639 0.000033159 -0.000099740 26 1 -0.000006938 -0.000033205 0.000000567 27 1 0.000029839 0.000033873 0.000035741 28 1 0.000033378 0.000048028 0.000045121 29 1 -0.000013026 -0.000024182 0.000023201 30 1 -0.000007114 0.000035957 -0.000008390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634925 RMS 0.000158831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.018407610 at pt 72 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.15211 # 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 2.198666 -0.740784 1.204672 2 6 0 1.359720 -1.665812 0.297614 3 6 0 0.725441 -0.902342 -0.863860 4 6 0 0.785819 0.615153 -0.627345 5 6 0 2.025179 1.329980 -0.281290 6 6 0 2.976340 0.329864 0.417226 7 1 0 1.528035 -0.238680 1.929775 8 1 0 1.995810 -2.479551 -0.095304 9 1 0 2.508065 1.752360 -1.184930 10 1 0 3.657858 0.873653 1.094609 11 6 0 -2.835407 0.983189 0.228138 12 6 0 -1.579826 1.751321 -0.243398 13 6 0 -0.548698 0.772678 -0.625827 14 6 0 -0.843758 -0.704756 -0.927604 15 6 0 -1.764480 -1.352987 0.099734 16 6 0 -2.470103 -0.306111 0.985524 17 1 0 -3.450241 1.635332 0.873458 18 1 0 -1.834087 2.422060 -1.087841 19 1 0 -2.519231 -1.973723 -0.417339 20 1 0 -1.809772 -0.048283 1.836826 21 1 0 0.570991 -2.158426 0.904966 22 1 0 2.901927 -1.349054 1.801282 23 1 0 3.614421 -0.162873 -0.340192 24 1 0 1.810243 2.191059 0.382073 25 1 0 -1.203272 2.409175 0.566429 26 1 0 -3.461525 0.729459 -0.648169 27 1 0 -3.382441 -0.750366 1.423283 28 1 0 -1.185858 -2.048617 0.744251 29 1 0 -1.227503 -0.872911 -1.949352 30 1 0 1.142566 -1.233150 -1.828162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543458 0.000000 3 C 2.544664 1.527815 0.000000 4 C 2.681602 2.527393 1.537002 0.000000 5 C 2.554652 3.122937 2.648012 1.471987 0.000000 6 C 1.539849 2.571088 2.868111 2.443543 1.546889 7 H 1.107983 2.174623 2.981442 2.796208 2.756203 8 H 2.180458 1.105064 2.166127 3.365166 3.814182 9 H 3.467231 3.898786 3.213764 2.137819 1.108219 10 H 2.178937 3.516466 3.948270 3.358655 2.183341 11 C 5.409952 4.961967 4.174604 3.739061 4.899497 12 C 4.752315 4.539870 3.569475 2.652276 3.629741 13 C 3.631708 3.231259 2.117966 1.343782 2.655961 14 C 3.715406 2.698166 1.582873 2.118451 3.576125 15 C 4.159591 3.146051 2.707637 3.302460 4.658863 16 C 4.694078 4.121838 3.739948 3.748480 4.948653 17 H 6.137245 5.862155 5.185978 4.608402 5.604186 18 H 5.614471 5.369412 4.201547 3.215723 4.091099 19 H 5.139028 3.956289 3.446031 4.203538 5.620019 20 H 4.116643 3.877016 3.801371 3.639970 4.592697 21 H 2.179187 1.110692 2.174936 3.175983 3.961167 22 H 1.104768 2.177099 3.469816 3.772831 3.504714 23 H 2.173695 2.783757 3.027747 2.947673 2.181232 24 H 3.069730 3.884013 3.506889 2.133507 1.108018 25 H 4.680040 4.821484 4.090453 2.932592 3.508017 26 H 6.134524 5.465915 4.498886 4.248932 5.531649 27 H 5.585395 4.959159 4.704127 4.841912 6.039517 28 H 3.657515 2.612659 2.748277 3.586705 4.772568 29 H 4.658750 3.517281 2.234535 2.831166 4.267915 30 H 3.248977 2.180201 1.101502 2.232813 3.121130 6 7 8 9 10 6 C 0.000000 7 H 2.169938 0.000000 8 H 3.019427 3.056347 0.000000 9 H 2.193098 3.824406 4.399860 0.000000 10 H 1.104093 2.543803 3.927121 2.700083 0.000000 11 C 5.851409 4.840264 5.952801 5.580419 6.551737 12 C 4.818258 4.282708 5.541424 4.194918 5.476669 13 C 3.702693 3.444817 4.163288 3.258246 4.545900 14 C 4.179970 3.742625 3.450473 4.163935 5.181242 15 C 5.040651 3.928280 3.930262 5.435824 5.945541 16 C 5.512818 4.108682 5.082953 5.807782 6.241446 17 H 6.573685 5.423187 6.894217 6.304923 7.152212 18 H 5.457354 5.243034 6.299129 4.394565 6.109182 19 H 6.017002 4.989958 4.554686 6.304490 6.967781 20 H 5.006508 3.344525 4.911888 5.569294 5.594268 21 H 3.495022 2.377307 1.770245 4.838818 4.331076 22 H 2.177134 1.771163 2.386652 4.323350 2.451784 23 H 1.106174 3.084072 2.836701 2.367641 1.770573 24 H 2.196602 2.894590 4.698608 1.770567 2.378433 25 H 4.670648 4.041026 5.879767 4.156042 5.125172 26 H 6.537648 5.699017 6.354990 6.080332 7.331008 27 H 6.527875 4.962976 5.849938 6.911185 7.232654 28 H 4.804998 3.470814 3.318669 5.640410 5.667804 29 H 4.971886 4.800298 4.050744 4.629347 6.015226 30 H 3.293556 3.906359 2.298769 3.345386 4.394077 11 12 13 14 15 11 C 0.000000 12 C 1.545592 0.000000 13 C 2.450022 1.472148 0.000000 14 C 2.855094 2.653723 1.536535 0.000000 15 C 2.573148 3.128668 2.554020 1.524256 0.000000 16 C 1.539277 2.556534 2.729842 2.542435 1.542231 17 H 1.104422 2.181575 3.378014 3.938729 3.517171 18 H 2.191984 1.107981 2.141528 3.283810 3.958050 19 H 3.043014 3.845606 3.386619 2.162836 1.105589 20 H 2.168811 2.760214 2.885992 3.001036 2.172969 21 H 4.683096 4.607697 3.491189 2.733676 2.598375 22 H 6.389925 5.820580 4.722226 4.678899 4.966954 23 H 6.575465 5.536580 4.276494 4.529244 5.526525 24 H 4.802573 3.475220 2.931257 4.140618 5.041688 25 H 2.193568 1.109228 2.127925 3.472456 3.832313 26 H 1.106489 2.179181 2.913233 2.997959 2.788530 27 H 2.175508 3.505094 3.814266 3.460298 2.175485 28 H 3.489875 3.945907 3.200436 2.172117 1.110903 29 H 3.282061 3.149762 2.218211 1.104312 2.171997 30 H 4.996478 4.339350 2.886058 2.244034 3.490281 16 17 18 19 20 16 C 0.000000 17 H 2.177712 0.000000 18 H 3.485151 2.660373 0.000000 19 H 2.179763 3.944390 4.499100 0.000000 20 H 1.107803 2.540428 3.828428 3.048264 0.000000 21 H 3.561715 5.528462 5.544054 3.366315 3.314981 22 H 5.532802 7.079368 6.708067 5.890793 4.888085 23 H 6.228922 7.390259 6.076767 6.395844 5.845888 24 H 4.992131 5.312531 3.936388 6.060430 4.498385 25 H 3.025439 2.396240 1.770509 4.680742 2.832111 26 H 2.173539 1.770899 2.388884 2.872001 3.083565 27 H 1.105150 2.449176 4.332140 2.372683 1.771222 28 H 2.178032 4.326153 4.874804 1.769967 2.363118 29 H 3.237100 4.381792 3.459333 2.286353 3.918443 30 H 4.672002 6.051513 4.771698 3.993448 4.853076 21 22 23 24 25 21 H 0.000000 22 H 2.625210 0.000000 23 H 3.846442 2.549624 0.000000 24 H 4.552711 3.967156 3.052494 0.000000 25 H 4.911782 5.701036 5.536024 3.027018 0.000000 26 H 5.197431 7.128362 7.138635 5.566796 3.065355 27 H 4.228583 6.324128 7.239550 6.058059 3.932643 28 H 1.767599 4.279800 5.270173 5.204099 4.461371 29 H 3.610299 5.598764 5.151483 4.904218 4.135436 30 H 2.941567 4.035052 3.077274 4.129908 4.950107 26 27 28 29 30 26 H 0.000000 27 H 2.546969 0.000000 28 H 3.851648 2.640363 0.000000 29 H 3.041631 4.004178 2.939305 0.000000 30 H 5.142166 5.592912 3.564246 2.400351 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7118457 0.7282945 0.6179143 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9364021959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000050 -0.000028 -0.000052 Rot= 1.000000 0.000004 -0.000027 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112176777903E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.27D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.98D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.57D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.82D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.03D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262817 -0.000409639 -0.000180865 2 6 0.000181131 -0.000196089 -0.000319873 3 6 0.000012600 0.000082104 -0.000014610 4 6 -0.000102501 0.000060847 0.000208019 5 6 -0.000216658 0.000095092 0.000568647 6 6 -0.000008133 -0.000069396 0.000023366 7 1 0.000037335 -0.000066687 0.000000632 8 1 0.000009122 0.000000276 -0.000049507 9 1 -0.000037423 0.000046304 0.000090873 10 1 0.000005191 -0.000022431 0.000002664 11 6 -0.000120713 0.000006417 -0.000227903 12 6 -0.000255095 0.000040477 -0.000566338 13 6 -0.000106174 0.000031325 -0.000106879 14 6 -0.000013687 -0.000043085 0.000089799 15 6 0.000206740 0.000129638 0.000402423 16 6 0.000143750 0.000315349 0.000149071 17 1 -0.000012944 0.000006779 -0.000035021 18 1 -0.000025285 -0.000049868 -0.000058062 19 1 0.000028621 -0.000005796 0.000063949 20 1 0.000010047 0.000055031 -0.000010573 21 1 0.000025854 -0.000030626 -0.000032863 22 1 0.000031262 -0.000037601 -0.000050109 23 1 -0.000019093 0.000027503 -0.000013564 24 1 -0.000027532 -0.000049415 0.000071101 25 1 -0.000040408 0.000027297 -0.000090659 26 1 -0.000005606 -0.000028847 0.000001159 27 1 0.000025999 0.000031063 0.000030698 28 1 0.000028296 0.000043530 0.000039187 29 1 -0.000011019 -0.000021708 0.000021336 30 1 -0.000006494 0.000032156 -0.000006094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568647 RMS 0.000142149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.020701075 at pt 72 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.32750 # 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 2.203166 -0.747689 1.201619 2 6 0 1.362749 -1.669082 0.292390 3 6 0 0.725591 -0.900930 -0.864101 4 6 0 0.784097 0.616037 -0.623865 5 6 0 2.021434 1.331461 -0.271756 6 6 0 2.976344 0.328669 0.417613 7 1 0 1.534161 -0.250791 1.931780 8 1 0 1.998343 -2.480809 -0.105529 9 1 0 2.502727 1.763876 -1.171484 10 1 0 3.659484 0.869542 1.095726 11 6 0 -2.837485 0.983397 0.224303 12 6 0 -1.584149 1.751889 -0.252792 13 6 0 -0.550456 0.773017 -0.627645 14 6 0 -0.843921 -0.705427 -0.926152 15 6 0 -1.761118 -1.350785 0.106414 16 6 0 -2.467793 -0.300952 0.988001 17 1 0 -3.453110 1.637442 0.866897 18 1 0 -1.840195 2.415000 -1.102722 19 1 0 -2.515151 -1.976268 -0.405878 20 1 0 -1.806571 -0.036948 1.836723 21 1 0 0.575586 -2.164809 0.899332 22 1 0 2.909527 -1.358056 1.792435 23 1 0 3.612476 -0.158699 -0.344931 24 1 0 1.803582 2.185708 0.399555 25 1 0 -1.209878 2.417314 0.551795 26 1 0 -3.464048 0.723433 -0.649838 27 1 0 -3.378222 -0.745094 1.429772 28 1 0 -1.179360 -2.041414 0.753539 29 1 0 -1.229957 -0.877332 -1.946234 30 1 0 1.141745 -1.227144 -1.830579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543361 0.000000 3 C 2.544388 1.527579 0.000000 4 C 2.684381 2.529057 1.536986 0.000000 5 C 2.554746 3.123361 2.648330 1.472011 0.000000 6 C 1.539810 2.571066 2.867158 2.444015 1.546827 7 H 1.107976 2.174518 2.982183 2.800948 2.756180 8 H 2.180434 1.105089 2.165952 3.366530 3.815962 9 H 3.468330 3.902265 3.217746 2.138016 1.108212 10 H 2.178878 3.516383 3.947558 3.359927 2.183250 11 C 5.418484 4.968123 4.175024 3.737673 4.896562 12 C 4.765182 4.548019 3.570161 2.652630 3.630062 13 C 3.638844 3.235840 2.118090 1.343759 2.655774 14 C 3.716710 2.698678 1.582858 2.118510 3.575949 15 C 4.156771 3.145543 2.707026 3.298456 4.652435 16 C 4.697134 4.126585 3.740048 3.743497 4.940134 17 H 6.147711 5.869894 5.186640 4.606469 5.600070 18 H 5.626843 5.374468 4.199475 3.217527 4.095942 19 H 5.133806 3.952220 3.445102 4.201499 5.616018 20 H 4.121468 3.885024 3.801679 3.632140 4.579504 21 H 2.179134 1.110743 2.174762 3.177532 3.960534 22 H 1.104788 2.177015 3.469254 3.775315 3.504725 23 H 2.173679 2.783650 3.025648 2.945802 2.181134 24 H 3.067213 3.881395 3.505172 2.133216 1.108087 25 H 4.699829 4.835735 4.094087 2.933038 3.506949 26 H 6.140799 5.468994 4.498616 4.249582 5.532013 27 H 5.586050 4.962277 4.703979 4.836838 6.030221 28 H 3.649107 2.610289 2.747053 3.579728 4.761576 29 H 4.659626 3.515740 2.235115 2.834646 4.272492 30 H 3.248186 2.179713 1.101671 2.231902 3.122538 6 7 8 9 10 6 C 0.000000 7 H 2.169877 0.000000 8 H 3.020485 3.055990 0.000000 9 H 2.193025 3.824559 4.405452 0.000000 10 H 1.104110 2.543841 3.927754 2.697806 0.000000 11 C 5.853772 4.852833 5.957747 5.574516 6.556138 12 C 4.824220 4.301970 5.547222 4.188878 5.485683 13 C 3.705176 3.456077 4.166097 3.255685 4.550045 14 C 4.179651 3.745630 3.450198 4.166257 5.181618 15 C 5.035966 3.924387 3.931338 5.432725 5.940666 16 C 5.510027 4.112040 5.088611 5.799393 6.239005 17 H 6.576672 5.438040 6.901011 6.296267 7.157584 18 H 5.464727 5.263167 6.300612 4.392000 6.121117 19 H 6.012270 4.983858 4.551527 6.305071 6.962726 20 H 5.002382 3.348919 4.921603 5.555387 5.590040 21 H 3.494729 2.376611 1.770266 4.841148 4.330852 22 H 2.177072 1.771181 2.386021 4.323975 2.451537 23 H 1.106194 3.084037 2.838121 2.368760 1.770588 24 H 2.196427 2.890818 4.697811 1.770568 2.379353 25 H 4.680267 4.068525 5.892060 4.144890 5.138302 26 H 6.540179 5.709287 6.356191 6.079231 7.335738 27 H 6.523645 4.962646 5.854683 6.902682 7.228273 28 H 4.795833 3.458002 3.320973 5.634156 5.657311 29 H 4.973448 4.803321 4.047376 4.637795 6.017617 30 H 3.292519 3.906738 2.298093 3.351549 4.392990 11 12 13 14 15 11 C 0.000000 12 C 1.545655 0.000000 13 C 2.449608 1.472151 0.000000 14 C 2.854816 2.653254 1.536563 0.000000 15 C 2.573105 3.128407 2.552465 1.524444 0.000000 16 C 1.539305 2.556276 2.727619 2.542547 1.542315 17 H 1.104399 2.181700 3.377320 3.938519 3.517197 18 H 2.192046 1.107997 2.141316 3.280367 3.955932 19 H 3.043130 3.845692 3.386410 2.163037 1.105548 20 H 2.168822 2.759616 2.882183 3.001173 2.173064 21 H 4.692113 4.618698 3.497207 2.734445 2.598372 22 H 6.400749 5.835052 4.729666 4.680279 4.965646 23 H 6.574983 5.537486 4.275280 4.527273 5.522707 24 H 4.797475 3.477136 2.931268 4.138289 5.029891 25 H 2.193735 1.109157 2.128293 3.474157 3.834162 26 H 1.106474 2.179309 2.914099 2.997176 2.788238 27 H 2.175599 3.504945 3.812334 3.460438 2.175584 28 H 3.489835 3.945340 3.197532 2.172267 1.110937 29 H 3.279891 3.147380 2.219020 1.104147 2.172475 30 H 4.994327 4.335269 2.882922 2.243445 3.491968 16 17 18 19 20 16 C 0.000000 17 H 2.177817 0.000000 18 H 3.484450 2.661857 0.000000 19 H 2.179868 3.944442 4.497153 0.000000 20 H 1.107810 2.540716 3.827991 3.048328 0.000000 21 H 3.569872 5.539726 5.551475 3.360323 3.328839 22 H 5.538967 7.093150 6.721439 5.885736 4.897843 23 H 6.226284 7.390342 6.076989 6.391798 5.842988 24 H 4.977388 5.305828 3.947977 6.051629 4.476478 25 H 3.026812 2.395741 1.770517 4.682353 2.833811 26 H 2.173570 1.770880 2.388179 2.871987 3.083569 27 H 1.105126 2.449269 4.331886 2.372823 1.771205 28 H 2.178128 4.326289 4.872580 1.769979 2.363169 29 H 3.236385 4.379520 3.453020 2.287374 3.917843 30 H 4.672365 6.049374 4.763083 3.995478 4.853683 21 22 23 24 25 21 H 0.000000 22 H 2.625978 0.000000 23 H 3.846475 2.549692 0.000000 24 H 4.548050 3.965034 3.053294 0.000000 25 H 4.929961 5.723819 5.540313 3.026179 0.000000 26 H 5.201973 7.135808 7.137809 5.566633 3.065034 27 H 4.234330 6.327956 7.236248 6.041692 3.933622 28 H 1.765309 4.273790 5.264308 5.185732 4.463394 29 H 3.607607 5.598577 5.150705 4.907881 4.134639 30 H 2.941456 4.033413 3.074611 4.130265 4.948526 26 27 28 29 30 26 H 0.000000 27 H 2.547296 0.000000 28 H 3.851448 2.640593 0.000000 29 H 3.038792 4.003741 2.940479 0.000000 30 H 5.139284 5.593958 3.567664 2.400149 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7124090 0.7280742 0.6175225 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9166348650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000050 -0.000026 -0.000056 Rot= 1.000000 0.000003 -0.000028 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111410804352E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.52D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 89 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.81D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247590 -0.000360527 -0.000164728 2 6 0.000159210 -0.000169505 -0.000275241 3 6 0.000011390 0.000071452 -0.000005573 4 6 -0.000091859 0.000053705 0.000188864 5 6 -0.000193203 0.000082963 0.000507947 6 6 -0.000003465 -0.000059187 0.000010039 7 1 0.000036741 -0.000060054 -0.000000652 8 1 0.000006627 0.000000430 -0.000042675 9 1 -0.000035675 0.000039417 0.000084951 10 1 0.000005248 -0.000019892 0.000000235 11 6 -0.000107965 0.000006535 -0.000203876 12 6 -0.000223144 0.000032517 -0.000498135 13 6 -0.000093800 0.000027334 -0.000091888 14 6 -0.000012084 -0.000039080 0.000081305 15 6 0.000176644 0.000116464 0.000350563 16 6 0.000118545 0.000279668 0.000124372 17 1 -0.000011388 0.000005663 -0.000031382 18 1 -0.000021124 -0.000045581 -0.000048803 19 1 0.000025524 -0.000003818 0.000056227 20 1 0.000007189 0.000047976 -0.000010637 21 1 0.000022803 -0.000025652 -0.000027984 22 1 0.000028252 -0.000031748 -0.000047038 23 1 -0.000018874 0.000025753 -0.000011750 24 1 -0.000023477 -0.000048254 0.000061000 25 1 -0.000036279 0.000021679 -0.000081501 26 1 -0.000004274 -0.000024709 0.000001621 27 1 0.000022267 0.000028088 0.000025802 28 1 0.000023501 0.000039097 0.000033410 29 1 -0.000009095 -0.000019152 0.000019432 30 1 -0.000005827 0.000028419 -0.000003904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507947 RMS 0.000125589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.023633572 at pt 72 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.50289 # 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 2.207973 -0.754582 1.198466 2 6 0 1.365751 -1.672283 0.287329 3 6 0 0.725739 -0.899533 -0.864202 4 6 0 0.782352 0.616902 -0.620287 5 6 0 2.017637 1.332911 -0.262121 6 6 0 2.976452 0.327493 0.417792 7 1 0 1.540865 -0.262938 1.933888 8 1 0 2.000608 -2.482180 -0.115536 9 1 0 2.497170 1.775535 -1.157807 10 1 0 3.661385 0.865430 1.096459 11 6 0 -2.839602 0.983628 0.220407 12 6 0 -1.588446 1.752395 -0.262129 13 6 0 -0.552217 0.773332 -0.629414 14 6 0 -0.844078 -0.706111 -0.924670 15 6 0 -1.757876 -1.348552 0.112992 16 6 0 -2.465660 -0.295792 0.990341 17 1 0 -3.456021 1.639563 0.860267 18 1 0 -1.846169 2.407909 -1.117447 19 1 0 -2.511155 -1.978689 -0.394597 20 1 0 -1.803644 -0.025706 1.836535 21 1 0 0.580134 -2.170853 0.894027 22 1 0 2.917584 -1.367057 1.783214 23 1 0 3.610419 -0.154445 -0.350020 24 1 0 1.796881 2.180094 0.417262 25 1 0 -1.216482 2.425258 0.537228 26 1 0 -3.466559 0.717531 -0.651584 27 1 0 -3.374242 -0.739775 1.435996 28 1 0 -1.173099 -2.034217 0.762716 29 1 0 -1.232300 -0.881755 -1.943109 30 1 0 1.140964 -1.221173 -1.832804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543271 0.000000 3 C 2.544136 1.527345 0.000000 4 C 2.687233 2.530709 1.536969 0.000000 5 C 2.554833 3.123787 2.648643 1.472033 0.000000 6 C 1.539772 2.571086 2.866149 2.444471 1.546762 7 H 1.107968 2.174414 2.983118 2.805934 2.756175 8 H 2.180412 1.105114 2.165771 3.367971 3.817945 9 H 3.469460 3.905890 3.221826 2.138215 1.108206 10 H 2.178818 3.516335 3.946809 3.361222 2.183159 11 C 5.427337 4.974267 4.175444 3.736283 4.893629 12 C 4.778186 4.556051 3.570807 2.652980 3.630399 13 C 3.646137 3.240379 2.118201 1.343737 2.655595 14 C 3.718208 2.699217 1.582844 2.118558 3.575752 15 C 4.154396 3.145193 2.706450 3.294459 4.646015 16 C 4.700708 4.131424 3.740169 3.738544 4.931662 17 H 6.158501 5.877591 5.187285 4.604529 5.595956 18 H 5.639226 5.379386 4.197382 3.219317 4.100757 19 H 5.128982 3.948330 3.444211 4.199430 5.611970 20 H 4.126919 3.893112 3.802017 3.624402 4.566442 21 H 2.179075 1.110787 2.174586 3.178933 3.959729 22 H 1.104810 2.176930 3.468657 3.777847 3.504729 23 H 2.173667 2.783627 3.023395 2.943804 2.181034 24 H 3.064572 3.878604 3.503370 2.132920 1.108158 25 H 4.719694 4.849765 4.097617 2.933485 3.505954 26 H 6.147367 5.472110 4.498385 4.250218 5.532340 27 H 5.587286 4.965536 4.703858 4.831785 6.020963 28 H 3.641290 2.608208 2.745898 3.572802 4.750646 29 H 4.660594 3.514207 2.235681 2.838072 4.276980 30 H 3.247278 2.179218 1.101841 2.230991 3.123932 6 7 8 9 10 6 C 0.000000 7 H 2.169808 0.000000 8 H 3.021750 3.055575 0.000000 9 H 2.192955 3.824718 4.411468 0.000000 10 H 1.104127 2.543837 3.928563 2.695441 0.000000 11 C 5.856276 4.866049 5.962576 5.568459 6.560814 12 C 4.830210 4.321648 5.552875 4.182706 5.494833 13 C 3.707684 3.467761 4.168855 3.253056 4.554291 14 C 4.179353 3.749094 3.449835 4.168557 5.182075 15 C 5.031490 3.921213 3.932371 5.429574 5.936102 16 C 5.507530 4.116261 5.094194 5.790909 6.237017 17 H 6.579820 5.453535 6.907660 6.287416 7.163277 18 H 5.471999 5.283566 6.301944 4.389320 6.133007 19 H 6.007686 4.978404 4.548339 6.305554 6.957910 20 H 4.998690 3.354325 4.931245 5.541440 5.586446 21 H 3.494406 2.375806 1.770279 4.843452 4.330600 22 H 2.177003 1.771197 2.385288 4.324608 2.451299 23 H 1.106216 3.084000 2.839864 2.369951 1.770605 24 H 2.196251 2.886885 4.697040 1.770570 2.380342 25 H 4.689945 4.096342 5.904128 4.133582 5.151640 26 H 6.542789 5.720164 6.357312 6.077969 7.340648 27 H 6.519749 4.963219 5.859372 6.894062 7.224405 28 H 4.787005 3.445964 3.323313 5.627921 5.647262 29 H 4.974910 4.806712 4.043894 4.646164 6.019948 30 H 3.291286 3.907186 2.297420 3.357853 4.391698 11 12 13 14 15 11 C 0.000000 12 C 1.545716 0.000000 13 C 2.449194 1.472152 0.000000 14 C 2.854564 2.652791 1.536591 0.000000 15 C 2.573078 3.128146 2.550916 1.524630 0.000000 16 C 1.539332 2.556023 2.725417 2.542667 1.542402 17 H 1.104375 2.181821 3.376623 3.938329 3.517236 18 H 2.192109 1.108011 2.141104 3.276960 3.953830 19 H 3.043259 3.845768 3.386177 2.163233 1.105509 20 H 2.168832 2.759047 2.878443 3.001328 2.173158 21 H 4.700969 4.629396 3.503044 2.735234 2.598555 22 H 6.411964 5.849676 4.737253 4.681836 4.964868 23 H 6.574448 5.538227 4.273917 4.525163 5.518954 24 H 4.792417 3.479215 2.931343 4.135895 5.017990 25 H 2.193899 1.109086 2.128652 3.475817 3.835978 26 H 1.106459 2.179434 2.914960 2.996454 2.787987 27 H 2.175687 3.504799 3.810412 3.460579 2.175681 28 H 3.489802 3.944775 3.194660 2.172415 1.110964 29 H 3.277785 3.145041 2.219824 1.103986 2.172942 30 H 4.992167 4.331144 2.879768 2.242853 3.493655 16 17 18 19 20 16 C 0.000000 17 H 2.177919 0.000000 18 H 3.483753 2.663331 0.000000 19 H 2.179969 3.944516 4.495215 0.000000 20 H 1.107816 2.540978 3.827571 3.048387 0.000000 21 H 3.577988 5.550762 5.558600 3.354631 3.342510 22 H 5.545772 7.107351 6.734801 5.881171 4.908367 23 H 6.223767 7.390388 6.076920 6.387763 5.840349 24 H 4.962629 5.299189 3.959678 6.042663 4.454624 25 H 3.028179 2.395246 1.770524 4.683933 2.835522 26 H 2.173601 1.770861 2.387481 2.872010 3.083573 27 H 1.105103 2.449368 4.331627 2.372951 1.771187 28 H 2.178222 4.326420 4.870371 1.769986 2.363216 29 H 3.235685 4.377317 3.446802 2.288367 3.917264 30 H 4.672710 6.047208 4.754465 3.997530 4.854267 21 22 23 24 25 21 H 0.000000 22 H 2.626864 0.000000 23 H 3.846580 2.549732 0.000000 24 H 4.542964 3.962837 3.054131 0.000000 25 H 4.947664 5.746707 5.544461 3.025699 0.000000 26 H 5.206477 7.143601 7.136869 5.566447 3.064711 27 H 4.240142 6.332545 7.233115 6.025278 3.934609 28 H 1.763445 4.268514 5.258684 5.167256 4.465383 29 H 3.605000 5.598441 5.149644 4.911437 4.133843 30 H 2.941433 4.031532 3.071606 4.130575 4.946824 26 27 28 29 30 26 H 0.000000 27 H 2.547598 0.000000 28 H 3.851275 2.640818 0.000000 29 H 3.036061 4.003302 2.941625 0.000000 30 H 5.136451 5.594988 3.571085 2.399949 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7130822 0.7278070 0.6171016 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8947524030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000051 -0.000025 -0.000059 Rot= 1.000000 0.000001 -0.000028 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110739107678E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.99D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.87D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.50D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.80D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230779 -0.000311907 -0.000147885 2 6 0.000136743 -0.000143346 -0.000230868 3 6 0.000010260 0.000061462 0.000002704 4 6 -0.000081009 0.000047291 0.000169551 5 6 -0.000168618 0.000071314 0.000446884 6 6 0.000001073 -0.000049938 -0.000003217 7 1 0.000036022 -0.000053409 -0.000002031 8 1 0.000004139 0.000000496 -0.000035891 9 1 -0.000033824 0.000032423 0.000079039 10 1 0.000005276 -0.000017485 -0.000002237 11 6 -0.000095661 0.000005931 -0.000180447 12 6 -0.000192011 0.000025537 -0.000430407 13 6 -0.000081415 0.000024063 -0.000076835 14 6 -0.000010433 -0.000034466 0.000072639 15 6 0.000147922 0.000102714 0.000299826 16 6 0.000094254 0.000243501 0.000100581 17 1 -0.000009945 0.000004472 -0.000027849 18 1 -0.000017111 -0.000041146 -0.000039770 19 1 0.000022573 -0.000002068 0.000048668 20 1 0.000004455 0.000041015 -0.000010590 21 1 0.000019611 -0.000020799 -0.000023100 22 1 0.000024891 -0.000025897 -0.000043877 23 1 -0.000018770 0.000023868 -0.000009854 24 1 -0.000019213 -0.000047073 0.000050765 25 1 -0.000032229 0.000016328 -0.000072264 26 1 -0.000002960 -0.000020771 0.000001953 27 1 0.000018621 0.000024963 0.000021057 28 1 0.000018962 0.000034720 0.000027798 29 1 -0.000007258 -0.000016535 0.000017489 30 1 -0.000005125 0.000024741 -0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446884 RMS 0.000109194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 41 Maximum DWI gradient std dev = 0.027490915 at pt 96 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 13.67828 # 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 2.213141 -0.761458 1.195201 2 6 0 1.368700 -1.675401 0.282481 3 6 0 0.725884 -0.898144 -0.864135 4 6 0 0.780585 0.617755 -0.616588 5 6 0 2.013798 1.334330 -0.252378 6 6 0 2.976694 0.326319 0.417701 7 1 0 1.548263 -0.275099 1.936125 8 1 0 2.002514 -2.483714 -0.125251 9 1 0 2.491373 1.787365 -1.143887 10 1 0 3.663651 0.861287 1.096696 11 6 0 -2.841777 0.983874 0.216424 12 6 0 -1.592718 1.752842 -0.271386 13 6 0 -0.553981 0.773631 -0.631113 14 6 0 -0.844228 -0.706797 -0.923152 15 6 0 -1.754768 -1.346294 0.119452 16 6 0 -2.463746 -0.290648 0.992514 17 1 0 -3.459015 1.641679 0.853530 18 1 0 -1.851990 2.400817 -1.131984 19 1 0 -2.507242 -1.981001 -0.383534 20 1 0 -1.801059 -0.014582 1.836257 21 1 0 0.584591 -2.176464 0.889144 22 1 0 2.926175 -1.376061 1.773562 23 1 0 3.608213 -0.150142 -0.355559 24 1 0 1.790176 2.174186 0.435232 25 1 0 -1.223101 2.432989 0.522781 26 1 0 -3.469047 0.711752 -0.653462 27 1 0 -3.370559 -0.734436 1.441896 28 1 0 -1.167093 -2.027025 0.771776 29 1 0 -1.234513 -0.886159 -1.939982 30 1 0 1.140241 -1.215240 -1.834799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543188 0.000000 3 C 2.543911 1.527112 0.000000 4 C 2.690172 2.532345 1.536952 0.000000 5 C 2.554907 3.124213 2.648945 1.472053 0.000000 6 C 1.539734 2.571150 2.865059 2.444910 1.546694 7 H 1.107959 2.174311 2.984284 2.811203 2.756180 8 H 2.180395 1.105139 2.165587 3.369515 3.820176 9 H 3.470627 3.909690 3.226015 2.138417 1.108200 10 H 2.178758 3.516324 3.946003 3.362547 2.183068 11 C 5.436578 4.980384 4.175859 3.734898 4.890726 12 C 4.791362 4.563948 3.571413 2.653329 3.630767 13 C 3.653613 3.244861 2.118298 1.343717 2.655431 14 C 3.719935 2.699777 1.582829 2.118594 3.575535 15 C 4.152538 3.144987 2.705904 3.290481 4.639622 16 C 4.704893 4.136343 3.740312 3.733644 4.923283 17 H 6.169697 5.885232 5.187914 4.602595 5.591885 18 H 5.651642 5.384154 4.195273 3.221086 4.105535 19 H 5.124618 3.944604 3.443350 4.197340 5.607890 20 H 4.133108 3.901271 3.802399 3.616793 4.553580 21 H 2.179011 1.110825 2.174409 3.180142 3.958709 22 H 1.104832 2.176845 3.468015 3.780433 3.504723 23 H 2.173659 2.783690 3.020924 2.941646 2.180931 24 H 3.061774 3.875603 3.501469 2.132622 1.108230 25 H 4.739662 4.863543 4.101039 2.933938 3.505059 26 H 6.154280 5.475244 4.498176 4.250832 5.532636 27 H 5.589212 4.968927 4.703767 4.826777 6.011793 28 H 3.634134 2.606396 2.744803 3.565932 4.739796 29 H 4.661678 3.512686 2.236234 2.841435 4.281366 30 H 3.246219 2.178719 1.102012 2.230082 3.125294 6 7 8 9 10 6 C 0.000000 7 H 2.169730 0.000000 8 H 3.023261 3.055092 0.000000 9 H 2.192886 3.824878 4.417999 0.000000 10 H 1.104145 2.543793 3.929576 2.692967 0.000000 11 C 5.858968 4.880045 5.967249 5.562242 6.565859 12 C 4.836253 4.341822 5.558368 4.176392 5.504175 13 C 3.710225 3.479940 4.171554 3.250350 4.558666 14 C 4.179075 3.753111 3.449350 4.170828 5.182630 15 C 5.027258 3.918900 3.933290 5.426377 5.931922 16 C 5.505402 4.121512 5.099648 5.782349 6.235608 17 H 6.583197 5.469816 6.914129 6.278377 7.169416 18 H 5.479166 5.304295 6.303122 4.386487 6.144873 19 H 6.003271 4.973736 4.545034 6.305940 6.953389 20 H 4.995543 3.360923 4.940779 5.527500 5.583651 21 H 3.494044 2.374873 1.770284 4.845718 4.330315 22 H 2.176926 1.771209 2.384435 4.325254 2.451071 23 H 1.106237 3.083962 2.841984 2.371228 1.770623 24 H 2.196076 2.882742 4.696303 1.770573 2.381418 25 H 4.699721 4.124530 5.915953 4.122127 5.165266 26 H 6.545497 5.731775 6.358301 6.076518 7.345802 27 H 6.516272 4.964883 5.863943 6.885347 7.221192 28 H 4.778553 3.434838 3.325602 5.621719 5.637731 29 H 4.976247 4.810555 4.040268 4.654431 6.022208 30 H 3.289790 3.907712 2.296757 3.364306 4.390129 11 12 13 14 15 11 C 0.000000 12 C 1.545775 0.000000 13 C 2.448781 1.472152 0.000000 14 C 2.854331 2.652332 1.536619 0.000000 15 C 2.573067 3.127884 2.549377 1.524815 0.000000 16 C 1.539360 2.555776 2.723244 2.542793 1.542490 17 H 1.104353 2.181939 3.375929 3.938153 3.517287 18 H 2.192170 1.108026 2.140895 3.273600 3.951757 19 H 3.043410 3.845844 3.385930 2.163423 1.105471 20 H 2.168840 2.758506 2.874787 3.001504 2.173251 21 H 4.709595 4.639715 3.508646 2.736030 2.598886 22 H 6.423647 5.864490 4.745010 4.683601 4.964694 23 H 6.573852 5.538783 4.272370 4.522860 5.515250 24 H 4.787453 3.481495 2.931504 4.133444 5.006009 25 H 2.194061 1.109016 2.129004 3.477431 3.837750 26 H 1.106444 2.179555 2.915808 2.995779 2.787777 27 H 2.175771 3.504655 3.808509 3.460717 2.175778 28 H 3.489770 3.944204 3.191815 2.172562 1.110984 29 H 3.275730 3.142745 2.220622 1.103827 2.173398 30 H 4.989999 4.326990 2.876606 2.242261 3.495333 16 17 18 19 20 16 C 0.000000 17 H 2.178019 0.000000 18 H 3.483062 2.664786 0.000000 19 H 2.180067 3.944618 4.493313 0.000000 20 H 1.107822 2.541215 3.827166 3.048438 0.000000 21 H 3.585993 5.561496 5.565374 3.349231 3.355903 22 H 5.553324 7.122069 6.748174 5.877162 4.919786 23 H 6.221393 7.390415 6.076516 6.383700 5.838036 24 H 4.947911 5.292687 3.971511 6.033553 4.432894 25 H 3.029530 2.394761 1.770532 4.685481 2.837228 26 H 2.173631 1.770844 2.386796 2.872081 3.083577 27 H 1.105079 2.449474 4.331364 2.373065 1.771169 28 H 2.178311 4.326544 4.868180 1.769989 2.363252 29 H 3.234993 4.375166 3.440690 2.289334 3.916708 30 H 4.673040 6.045020 4.745868 3.999587 4.854842 21 22 23 24 25 21 H 0.000000 22 H 2.627899 0.000000 23 H 3.846760 2.549747 0.000000 24 H 4.537360 3.960540 3.055014 0.000000 25 H 4.964779 5.769732 5.548481 3.025637 0.000000 26 H 5.210893 7.151802 7.135770 5.566273 3.064389 27 H 4.245962 6.338023 7.230180 6.008880 3.935598 28 H 1.761960 4.264055 5.253297 5.148678 4.467311 29 H 3.602496 5.598368 5.148214 4.914885 4.133046 30 H 2.941525 4.029353 3.068138 4.130819 4.945012 26 27 28 29 30 26 H 0.000000 27 H 2.547878 0.000000 28 H 3.851130 2.641044 0.000000 29 H 3.033414 4.002850 2.942746 0.000000 30 H 5.133654 5.596001 3.574496 2.399753 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7138882 0.7274861 0.6166441 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8704313152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000051 -0.000025 -0.000064 Rot= 1.000000 0.000000 -0.000029 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110160643339E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.97D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.06D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.53D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.07D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212439 -0.000263950 -0.000130395 2 6 0.000114149 -0.000117781 -0.000187043 3 6 0.000009204 0.000052043 0.000010164 4 6 -0.000069984 0.000041475 0.000150085 5 6 -0.000142972 0.000060193 0.000385552 6 6 0.000005386 -0.000041368 -0.000016140 7 1 0.000035203 -0.000046816 -0.000003554 8 1 0.000001709 0.000000506 -0.000029194 9 1 -0.000031884 0.000025299 0.000073182 10 1 0.000005203 -0.000015181 -0.000004734 11 6 -0.000083800 0.000004759 -0.000157598 12 6 -0.000161643 0.000019509 -0.000363292 13 6 -0.000069039 0.000021388 -0.000061741 14 6 -0.000008753 -0.000029366 0.000063895 15 6 0.000120440 0.000088470 0.000250363 16 6 0.000070806 0.000207029 0.000077726 17 1 -0.000008606 0.000003225 -0.000024419 18 1 -0.000013242 -0.000036550 -0.000031019 19 1 0.000019744 -0.000000538 0.000041281 20 1 0.000001853 0.000034171 -0.000010413 21 1 0.000016343 -0.000016119 -0.000018246 22 1 0.000021139 -0.000020029 -0.000040673 23 1 -0.000018786 0.000021918 -0.000007796 24 1 -0.000014745 -0.000045892 0.000040363 25 1 -0.000028243 0.000011281 -0.000062942 26 1 -0.000001684 -0.000017024 0.000002145 27 1 0.000015033 0.000021700 0.000016479 28 1 0.000014655 0.000030401 0.000022374 29 1 -0.000005520 -0.000013880 0.000015505 30 1 -0.000004403 0.000021125 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385552 RMS 0.000093027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.032743944 at pt 96 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 13.85366 # 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 2.218751 -0.768311 1.191808 2 6 0 1.371568 -1.678415 0.277918 3 6 0 0.726026 -0.896756 -0.863858 4 6 0 0.778799 0.618606 -0.612738 5 6 0 2.009932 1.335716 -0.242525 6 6 0 2.977116 0.325129 0.417254 7 1 0 1.556527 -0.287246 1.938527 8 1 0 2.003942 -2.485474 -0.134572 9 1 0 2.485307 1.799398 -1.129718 10 1 0 3.666403 0.857084 1.096285 11 6 0 -2.844035 0.984126 0.212314 12 6 0 -1.596968 1.753233 -0.280527 13 6 0 -0.555745 0.773923 -0.632710 14 6 0 -0.844367 -0.707474 -0.921590 15 6 0 -1.751819 -1.344021 0.125767 16 6 0 -2.462117 -0.285547 0.994479 17 1 0 -3.462149 1.643769 0.846627 18 1 0 -1.857623 2.393771 -1.146276 19 1 0 -2.503411 -1.983223 -0.372745 20 1 0 -1.798922 -0.003618 1.835889 21 1 0 0.588901 -2.181515 0.884818 22 1 0 2.935407 -1.385078 1.763395 23 1 0 3.605816 -0.145825 -0.361687 24 1 0 1.783515 2.167949 0.453507 25 1 0 -1.229754 2.440473 0.508536 26 1 0 -3.471497 0.706105 -0.655547 27 1 0 -3.367262 -0.729111 1.447376 28 1 0 -1.161378 -2.019846 0.780712 29 1 0 -1.236568 -0.890510 -1.936859 30 1 0 1.139601 -1.209353 -1.836508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543115 0.000000 3 C 2.543715 1.526881 0.000000 4 C 2.693211 2.533959 1.536936 0.000000 5 C 2.554965 3.124637 2.649227 1.472071 0.000000 6 C 1.539696 2.571262 2.863854 2.445324 1.546622 7 H 1.107951 2.174209 2.985733 2.816804 2.756188 8 H 2.180384 1.105165 2.165399 3.371192 3.822719 9 H 3.471839 3.913699 3.230325 2.138623 1.108194 10 H 2.178699 3.516355 3.945115 3.363910 2.182980 11 C 5.446306 4.986455 4.176267 3.733530 4.887892 12 C 4.804754 4.571682 3.571977 2.653678 3.631183 13 C 3.661308 3.249268 2.118380 1.343700 2.655287 14 C 3.721941 2.700355 1.582813 2.118619 3.575301 15 C 4.151302 3.144919 2.705387 3.286537 4.633292 16 C 4.709833 4.141338 3.740488 3.728831 4.915068 17 H 6.181416 5.892805 5.188530 4.600690 5.587917 18 H 5.664117 5.388757 4.193157 3.222824 4.110259 19 H 5.120806 3.941032 3.442509 4.195238 5.603801 20 H 4.140205 3.909505 3.802854 3.609374 4.541034 21 H 2.178944 1.110857 2.174230 3.181103 3.957417 22 H 1.104857 2.176759 3.467316 3.783082 3.504702 23 H 2.173657 2.783845 3.018156 2.939286 2.180827 24 H 3.058781 3.872345 3.499451 2.132322 1.108304 25 H 4.759763 4.877017 4.104344 2.934406 3.504304 26 H 6.161619 5.478373 4.497973 4.251412 5.532907 27 H 5.591993 4.972455 4.703712 4.821849 6.002790 28 H 3.627756 2.604840 2.743763 3.559132 4.729061 29 H 4.662908 3.511182 2.236771 2.844720 4.285628 30 H 3.244962 2.178216 1.102184 2.229177 3.126601 6 7 8 9 10 6 C 0.000000 7 H 2.169643 0.000000 8 H 3.025073 3.054526 0.000000 9 H 2.192822 3.825029 4.425173 0.000000 10 H 1.104163 2.543706 3.930836 2.690360 0.000000 11 C 5.861918 4.895012 5.971712 5.555863 6.571404 12 C 4.842377 4.362601 5.563676 4.169919 5.513780 13 C 3.712808 3.492711 4.174184 3.247554 4.563209 14 C 4.178816 3.757813 3.448703 4.173063 5.183311 15 C 5.023331 3.917656 3.934010 5.423151 5.928229 16 C 5.503759 4.128041 5.104912 5.773752 6.234960 17 H 6.586904 5.487091 6.920372 6.269162 7.176173 18 H 5.486219 5.325437 6.304146 4.383445 6.156732 19 H 5.999064 4.970052 4.541500 6.306231 6.949245 20 H 4.993109 3.368979 4.950162 5.513648 5.581900 21 H 3.493630 2.373786 1.770279 4.847926 4.329991 22 H 2.176842 1.771219 2.383437 4.325920 2.450853 23 H 1.106260 3.083922 2.844563 2.372615 1.770644 24 H 2.195901 2.878332 4.695612 1.770577 2.382604 25 H 4.709646 4.153153 5.927506 4.110539 5.179279 26 H 6.548332 5.744300 6.359090 6.074837 7.351281 27 H 6.513348 4.967914 5.868322 6.876578 7.218845 28 H 4.770549 3.424827 3.327733 5.615575 5.628835 29 H 4.977425 4.814969 4.036466 4.662557 6.024382 30 H 3.287939 3.908325 2.296118 3.370914 4.388185 11 12 13 14 15 11 C 0.000000 12 C 1.545832 0.000000 13 C 2.448372 1.472150 0.000000 14 C 2.854106 2.651876 1.536649 0.000000 15 C 2.573071 3.127624 2.547856 1.524998 0.000000 16 C 1.539388 2.555533 2.721118 2.542923 1.542580 17 H 1.104331 2.182054 3.375242 3.937984 3.517351 18 H 2.192230 1.108039 2.140687 3.270304 3.949731 19 H 3.043597 3.845939 3.385682 2.163607 1.105434 20 H 2.168846 2.757993 2.871244 3.001713 2.173343 21 H 4.717902 4.649548 3.513933 2.736817 2.599332 22 H 6.435909 5.879543 4.752972 4.685614 4.965239 23 H 6.573191 5.539130 4.270594 4.520295 5.511582 24 H 4.782660 3.484029 2.931776 4.130946 4.993990 25 H 2.194219 1.108948 2.129347 3.478987 3.839460 26 H 1.106429 2.179674 2.916630 2.995128 2.787608 27 H 2.175850 3.504514 3.806639 3.460847 2.175872 28 H 3.489737 3.943614 3.188997 2.172706 1.110997 29 H 3.273706 3.140493 2.221410 1.103673 2.173840 30 H 4.987824 4.322824 2.873450 2.241671 3.496995 16 17 18 19 20 16 C 0.000000 17 H 2.178115 0.000000 18 H 3.482383 2.666209 0.000000 19 H 2.180163 3.944758 4.491488 0.000000 20 H 1.107827 2.541426 3.826777 3.048476 0.000000 21 H 3.593805 5.571828 5.571720 3.344126 3.368898 22 H 5.561786 7.137443 6.761584 5.873807 4.932297 23 H 6.219206 7.390453 6.075713 6.379562 5.836160 24 H 4.933324 5.286426 3.983489 6.024339 4.411410 25 H 3.030849 2.394291 1.770538 4.686998 2.838907 26 H 2.173662 1.770826 2.386131 2.872221 3.083580 27 H 1.105057 2.449584 4.331100 2.373157 1.771150 28 H 2.178397 4.326658 4.866010 1.769988 2.363269 29 H 3.234299 4.373051 3.434709 2.290276 3.916177 30 H 4.673359 6.042816 4.737328 4.001627 4.855432 21 22 23 24 25 21 H 0.000000 22 H 2.629125 0.000000 23 H 3.847023 2.549739 0.000000 24 H 4.531112 3.958113 3.055957 0.000000 25 H 4.981151 5.792933 5.552383 3.026068 0.000000 26 H 5.215161 7.160498 7.134458 5.566160 3.064071 27 H 4.251726 6.344587 7.227499 5.992598 3.936574 28 H 1.760810 4.260544 5.248159 5.130018 4.469139 29 H 3.600124 5.598379 5.146300 4.918223 4.132245 30 H 2.941766 4.026797 3.064050 4.130976 4.943107 26 27 28 29 30 26 H 0.000000 27 H 2.548135 0.000000 28 H 3.851013 2.641280 0.000000 29 H 3.030816 4.002368 2.943849 0.000000 30 H 5.130875 5.596994 3.577883 2.399565 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148596 0.7271006 0.6161381 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8430970047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000052 -0.000025 -0.000071 Rot= 1.000000 -0.000001 -0.000030 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109673966368E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.06D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.51D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.88D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.56D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.32D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.99D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192534 -0.000216907 -0.000112320 2 6 0.000091868 -0.000093009 -0.000144126 3 6 0.000008225 0.000043134 0.000016704 4 6 -0.000058825 0.000036158 0.000130455 5 6 -0.000116308 0.000049649 0.000324125 6 6 0.000009339 -0.000033218 -0.000028427 7 1 0.000034324 -0.000040365 -0.000005311 8 1 -0.000000619 0.000000513 -0.000022627 9 1 -0.000029869 0.000018016 0.000067448 10 1 0.000004932 -0.000012961 -0.000007248 11 6 -0.000072411 0.000003158 -0.000135342 12 6 -0.000132007 0.000014394 -0.000297025 13 6 -0.000056721 0.000019190 -0.000046663 14 6 -0.000007064 -0.000023898 0.000055177 15 6 0.000094175 0.000073840 0.000202454 16 6 0.000048190 0.000170468 0.000055897 17 1 -0.000007355 0.000001941 -0.000021097 18 1 -0.000009533 -0.000031763 -0.000022645 19 1 0.000017018 0.000000764 0.000034092 20 1 -0.000000600 0.000027481 -0.000010074 21 1 0.000013084 -0.000011665 -0.000013475 22 1 0.000016908 -0.000014111 -0.000037492 23 1 -0.000018952 0.000019989 -0.000005466 24 1 -0.000010076 -0.000044749 0.000029757 25 1 -0.000024269 0.000006603 -0.000053512 26 1 -0.000000479 -0.000013473 0.000002177 27 1 0.000011481 0.000018299 0.000012093 28 1 0.000010577 0.000026155 0.000017169 29 1 -0.000003895 -0.000011208 0.000013472 30 1 -0.000003672 0.000017575 0.000001828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324125 RMS 0.000077193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 13 Maximum DWI gradient std dev = 0.040222261 at pt 144 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 14.02903 # 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 2.224924 -0.775126 1.188259 2 6 0 1.374311 -1.681292 0.273747 3 6 0 0.726167 -0.895365 -0.863310 4 6 0 0.776997 0.619465 -0.608694 5 6 0 2.006066 1.337069 -0.232569 6 6 0 2.977784 0.323903 0.416324 7 1 0 1.565902 -0.299329 1.941149 8 1 0 2.004725 -2.487553 -0.143346 9 1 0 2.478934 1.811671 -1.115310 10 1 0 3.669813 0.852780 1.095000 11 6 0 -2.846417 0.984375 0.208019 12 6 0 -1.601190 1.753573 -0.289482 13 6 0 -0.557502 0.774219 -0.634153 14 6 0 -0.844491 -0.708122 -0.919968 15 6 0 -1.749071 -1.341748 0.131893 16 6 0 -2.460884 -0.280530 0.996168 17 1 0 -3.465510 1.645803 0.839474 18 1 0 -1.863004 2.386851 -1.160223 19 1 0 -2.499665 -1.985383 -0.362322 20 1 0 -1.797413 0.007116 1.835429 21 1 0 0.592991 -2.185815 0.881251 22 1 0 2.945442 -1.394113 1.752595 23 1 0 3.603172 -0.141546 -0.368604 24 1 0 1.776978 2.161340 0.472128 25 1 0 -1.236464 2.447649 0.494641 26 1 0 -3.473881 0.700612 -0.657961 27 1 0 -3.364503 -0.723856 1.452276 28 1 0 -1.156017 -2.012688 0.789510 29 1 0 -1.238425 -0.894757 -1.933746 30 1 0 1.139076 -1.203531 -1.837849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543053 0.000000 3 C 2.543553 1.526653 0.000000 4 C 2.696371 2.535541 1.536919 0.000000 5 C 2.554999 3.125056 2.649478 1.472086 0.000000 6 C 1.539658 2.571432 2.862491 2.445707 1.546545 7 H 1.107943 2.174111 2.987541 2.822809 2.756192 8 H 2.180382 1.105190 2.165208 3.373044 3.825663 9 H 3.473106 3.917967 3.234770 2.138832 1.108189 10 H 2.178642 3.516434 3.944115 3.365322 2.182895 11 C 5.456667 4.992459 4.176663 3.732199 4.885192 12 C 4.818421 4.579206 3.572497 2.654029 3.631668 13 C 3.669270 3.253570 2.118449 1.343683 2.655174 14 C 3.724301 2.700944 1.582794 2.118633 3.575053 15 C 4.150856 3.144985 2.704901 3.282659 4.627089 16 C 4.715752 4.146414 3.740718 3.724170 4.907144 17 H 6.193835 5.900295 5.189139 4.598851 5.584151 18 H 5.676674 5.393169 4.191050 3.224507 4.114886 19 H 5.117691 3.937606 3.441673 4.193143 5.599744 20 H 4.148485 3.917832 3.803435 3.602262 4.529000 21 H 2.178877 1.110886 2.174049 3.181728 3.955767 22 H 1.104883 2.176675 3.466539 3.785807 3.504662 23 H 2.173663 2.784107 3.014985 2.936672 2.180723 24 H 3.055541 3.868762 3.497291 2.132022 1.108379 25 H 4.780020 4.890102 4.107517 2.934899 3.503745 26 H 6.169498 5.481470 4.497744 4.251938 5.533159 27 H 5.595894 4.976141 4.703715 4.817067 5.994091 28 H 3.622337 2.603536 2.742780 3.552429 4.718505 29 H 4.664334 3.509709 2.237288 2.847904 4.289729 30 H 3.243443 2.177712 1.102355 2.228281 3.127817 6 7 8 9 10 6 C 0.000000 7 H 2.169544 0.000000 8 H 3.027270 3.053852 0.000000 9 H 2.192762 3.825165 4.433161 0.000000 10 H 1.104182 2.543573 3.932410 2.687589 0.000000 11 C 5.865231 4.911231 5.975895 5.549322 6.577637 12 C 4.848620 4.384129 5.568763 4.163265 5.523739 13 C 3.715445 3.506212 4.176728 3.244651 4.567968 14 C 4.178581 3.763389 3.447833 4.175245 5.184155 15 C 5.019807 3.917792 3.934414 5.419926 5.925187 16 C 5.502787 4.136223 5.109903 5.765192 6.235351 17 H 6.591094 5.505664 6.926330 6.259801 7.183803 18 H 5.493131 5.347099 6.305013 4.380099 6.168587 19 H 5.995126 4.967654 4.537582 6.306429 6.945604 20 H 4.991665 3.378901 4.959352 5.500038 5.581571 21 H 3.493148 2.372503 1.770265 4.850045 4.329618 22 H 2.176751 1.771224 2.382258 4.326610 2.450647 23 H 1.106284 3.083881 2.847723 2.374140 1.770667 24 H 2.195729 2.873581 4.694985 1.770585 2.383930 25 H 4.719780 4.182287 5.938734 4.098853 5.193803 26 H 6.551334 5.758008 6.359587 6.072859 7.357199 27 H 6.511191 4.972737 5.872414 6.867835 7.217689 28 H 4.763113 3.416243 3.329566 5.609539 5.620754 29 H 4.978392 4.820124 4.032438 4.670476 6.026441 30 H 3.285604 3.909039 2.295518 3.377680 4.385732 11 12 13 14 15 11 C 0.000000 12 C 1.545886 0.000000 13 C 2.447969 1.472147 0.000000 14 C 2.853875 2.651424 1.536681 0.000000 15 C 2.573093 3.127369 2.546366 1.525175 0.000000 16 C 1.539415 2.555296 2.719063 2.543056 1.542670 17 H 1.104310 2.182165 3.374574 3.937809 3.517427 18 H 2.192288 1.108052 2.140484 3.267101 3.947784 19 H 3.043844 3.846083 3.385453 2.163784 1.105398 20 H 2.168849 2.757509 2.867867 3.001972 2.173432 21 H 4.725767 4.658736 3.518790 2.737576 2.599854 22 H 6.448918 5.894901 4.761180 4.687939 4.966676 23 H 6.572472 5.539234 4.268530 4.517380 5.507948 24 H 4.778157 3.486882 2.932194 4.128420 4.982009 25 H 2.194373 1.108881 2.129680 3.480468 3.841078 26 H 1.106414 2.179787 2.917405 2.994473 2.787484 27 H 2.175923 3.504376 3.804822 3.460961 2.175964 28 H 3.489695 3.942984 3.186202 2.172845 1.111006 29 H 3.271686 3.138289 2.222179 1.103523 2.174265 30 H 4.985645 4.318676 2.870323 2.241088 3.498626 16 17 18 19 20 16 C 0.000000 17 H 2.178207 0.000000 18 H 3.481724 2.667577 0.000000 19 H 2.180258 3.944957 4.489813 0.000000 20 H 1.107832 2.541608 3.826405 3.048495 0.000000 21 H 3.601315 5.581619 5.577527 3.339336 3.381336 22 H 5.571410 7.153684 6.775053 5.871257 4.946208 23 H 6.217289 7.390557 6.074416 6.375295 5.834910 24 H 4.919026 5.280569 3.995609 6.015089 4.390391 25 H 3.032110 2.393849 1.770544 4.688479 2.840523 26 H 2.173693 1.770810 2.385497 2.872467 3.083581 27 H 1.105035 2.449697 4.330838 2.373218 1.771129 28 H 2.178476 4.326756 4.863871 1.769986 2.363249 29 H 3.233586 4.370939 3.428905 2.291193 3.915677 30 H 4.673681 6.040611 4.728901 4.003612 4.856089 21 22 23 24 25 21 H 0.000000 22 H 2.630601 0.000000 23 H 3.847384 2.549709 0.000000 24 H 4.524043 3.955521 3.056975 0.000000 25 H 4.996535 5.816349 5.556186 3.027097 0.000000 26 H 5.219202 7.169822 7.132855 5.566179 3.063766 27 H 4.257364 6.352546 7.225177 5.976611 3.937520 28 H 1.759948 4.258185 5.243308 5.111331 4.470797 29 H 3.597933 5.598501 5.143740 4.921445 4.131434 30 H 2.942209 4.023750 3.059127 4.131013 4.941135 26 27 28 29 30 26 H 0.000000 27 H 2.548367 0.000000 28 H 3.850929 2.641544 0.000000 29 H 3.028216 4.001820 2.944942 0.000000 30 H 5.128086 5.597967 3.581229 2.399385 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7160450 0.7266334 0.6155647 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8117802672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000052 -0.000026 -0.000080 Rot= 1.000000 -0.000003 -0.000031 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109276971983E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.07D-03 Max=6.97D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.96D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.59D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 88 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170922 -0.000171175 -0.000093748 2 6 0.000070450 -0.000069291 -0.000102587 3 6 0.000007324 0.000034708 0.000022135 4 6 -0.000047580 0.000031230 0.000110658 5 6 -0.000088660 0.000039724 0.000262945 6 6 0.000012712 -0.000025227 -0.000039670 7 1 0.000033452 -0.000034189 -0.000007446 8 1 -0.000002809 0.000000615 -0.000016226 9 1 -0.000027786 0.000010544 0.000061931 10 1 0.000004313 -0.000010826 -0.000009802 11 6 -0.000061521 0.000001250 -0.000113733 12 6 -0.000103156 0.000010140 -0.000231993 13 6 -0.000044531 0.000017342 -0.000031731 14 6 -0.000005386 -0.000018175 0.000046598 15 6 0.000069245 0.000058980 0.000156586 16 6 0.000026537 0.000134109 0.000035278 17 1 -0.000006181 0.000000636 -0.000017899 18 1 -0.000006018 -0.000026728 -0.000014818 19 1 0.000014396 0.000001826 0.000027165 20 1 -0.000002860 0.000021004 -0.000009530 21 1 0.000009966 -0.000007492 -0.000008878 22 1 0.000012047 -0.000008098 -0.000034438 23 1 -0.000019337 0.000018189 -0.000002701 24 1 -0.000005200 -0.000043692 0.000018926 25 1 -0.000020269 0.000002420 -0.000043935 26 1 0.000000612 -0.000010141 0.000002019 27 1 0.000007940 0.000014756 0.000007952 28 1 0.000006742 0.000022013 0.000012232 29 1 -0.000002418 -0.000008558 0.000011380 30 1 -0.000002948 0.000014104 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262945 RMS 0.000061872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.051473788 at pt 192 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 14.20437 # 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 2.231843 -0.781869 1.184518 2 6 0 1.376870 -1.683977 0.270141 3 6 0 0.726306 -0.893963 -0.862393 4 6 0 0.775193 0.620343 -0.604396 5 6 0 2.002254 1.338384 -0.222547 6 6 0 2.978808 0.322610 0.414712 7 1 0 1.576764 -0.311251 1.944065 8 1 0 2.004604 -2.490089 -0.151322 9 1 0 2.472211 1.824214 -1.100716 10 1 0 3.674142 0.848331 1.092493 11 6 0 -2.848983 0.984604 0.203446 12 6 0 -1.605367 1.753869 -0.298117 13 6 0 -0.559239 0.774534 -0.635347 14 6 0 -0.844595 -0.708715 -0.918255 15 6 0 -1.746599 -1.339503 0.137760 16 6 0 -2.460239 -0.275670 0.997463 17 1 0 -3.469242 1.647732 0.831933 18 1 0 -1.868007 2.380211 -1.173628 19 1 0 -2.496006 -1.987530 -0.352424 20 1 0 -1.796845 0.017488 1.834883 21 1 0 0.596748 -2.189065 0.878762 22 1 0 2.956522 -1.403161 1.740994 23 1 0 3.600209 -0.137390 -0.376603 24 1 0 1.770706 2.154313 0.491118 25 1 0 -1.243254 2.454400 0.481370 26 1 0 -3.476142 0.695320 -0.660908 27 1 0 -3.362551 -0.718771 1.456318 28 1 0 -1.151124 -2.005572 0.798143 29 1 0 -1.240018 -0.898812 -1.930655 30 1 0 1.138712 -1.197813 -1.838690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543005 0.000000 3 C 2.543433 1.526430 0.000000 4 C 2.699674 2.537069 1.536904 0.000000 5 C 2.554999 3.125462 2.649683 1.472098 0.000000 6 C 1.539621 2.571673 2.860912 2.446047 1.546465 7 H 1.107935 2.174018 2.989822 2.829318 2.756184 8 H 2.180395 1.105214 2.165015 3.375132 3.829137 9 H 3.474441 3.922553 3.239362 2.139044 1.108183 10 H 2.178589 3.516576 3.942957 3.366796 2.182817 11 C 5.467881 4.998360 4.177046 3.730945 4.882739 12 C 4.832427 4.586440 3.572970 2.654384 3.632254 13 C 3.677558 3.257714 2.118503 1.343668 2.655105 14 C 3.727127 2.701541 1.582771 2.118636 3.574797 15 C 4.151464 3.145194 2.704453 3.278906 4.621126 16 C 4.723013 4.151593 3.741045 3.719787 4.899739 17 H 6.207225 5.907681 5.189757 4.597151 5.580761 18 H 5.689321 5.397344 4.188979 3.226092 4.119330 19 H 5.115502 3.934323 3.440820 4.191090 5.595794 20 H 4.158398 3.926304 3.804251 3.595678 4.517847 21 H 2.178812 1.110911 2.173866 3.181882 3.953635 22 H 1.104911 2.176596 3.465656 3.788617 3.504596 23 H 2.173679 2.784501 3.011265 2.933729 2.180620 24 H 3.051985 3.864765 3.494961 2.131728 1.108455 25 H 4.800432 4.902635 4.110523 2.935436 3.503472 26 H 6.178088 5.484489 4.497441 4.252372 5.533400 27 H 5.601348 4.980035 4.703814 4.812556 5.985952 28 H 3.618176 2.602491 2.741859 3.545876 4.708253 29 H 4.666026 3.508288 2.237775 2.850942 4.293601 30 H 3.241563 2.177209 1.102524 2.227401 3.128885 6 7 8 9 10 6 C 0.000000 7 H 2.169430 0.000000 8 H 3.029975 3.053036 0.000000 9 H 2.192710 3.825275 4.442209 0.000000 10 H 1.104200 2.543384 3.934397 2.684614 0.000000 11 C 5.869074 4.929122 5.979688 5.542643 6.584842 12 C 4.855027 4.406593 5.573564 4.156411 5.534167 13 C 3.718150 3.520626 4.179155 3.241618 4.573007 14 C 4.178378 3.770123 3.446653 4.177346 5.185218 15 C 5.016851 3.919794 3.934329 5.416759 5.923054 16 C 5.502796 4.146651 5.114507 5.756815 6.237230 17 H 6.596012 5.525996 6.931908 6.250371 7.192696 18 H 5.499833 5.369397 6.305716 4.376293 6.180403 19 H 5.991563 4.967014 4.533045 6.306545 6.942666 20 H 4.991678 3.391347 4.968296 5.486970 5.583292 21 H 3.492573 2.370967 1.770239 4.852020 4.329181 22 H 2.176650 1.771224 2.380844 4.327334 2.450459 23 H 1.106309 3.083838 2.851649 2.375839 1.770694 24 H 2.195560 2.868392 4.694455 1.770596 2.385436 25 H 4.730199 4.211984 5.949526 4.087152 5.209003 26 H 6.554559 5.773294 6.359645 6.070480 7.363721 27 H 6.510166 4.980041 5.876090 6.859274 7.218257 28 H 4.756447 3.409579 3.330895 5.603702 5.613786 29 H 4.979067 4.826276 4.028122 4.678067 6.028341 30 H 3.282600 3.909874 2.294985 3.384593 4.382572 11 12 13 14 15 11 C 0.000000 12 C 1.545936 0.000000 13 C 2.447576 1.472143 0.000000 14 C 2.853614 2.650975 1.536715 0.000000 15 C 2.573138 3.127121 2.544930 1.525343 0.000000 16 C 1.539440 2.555066 2.717130 2.543189 1.542761 17 H 1.104290 2.182271 3.373944 3.937610 3.517521 18 H 2.192343 1.108063 2.140285 3.264055 3.945979 19 H 3.044201 3.846330 3.385277 2.163952 1.105364 20 H 2.168846 2.757058 2.864755 3.002319 2.173516 21 H 4.733000 4.667021 3.523031 2.738279 2.600407 22 H 6.462922 5.910638 4.769688 4.690666 4.969281 23 H 6.571713 5.539047 4.266095 4.513988 5.504362 24 H 4.774150 3.490146 2.932808 4.125902 4.970216 25 H 2.194518 1.108815 2.129996 3.481836 3.842542 26 H 1.106399 2.179895 2.918090 2.993757 2.787417 27 H 2.175989 3.504239 3.803101 3.461041 2.176053 28 H 3.489633 3.942273 3.183426 2.172974 1.111010 29 H 3.269619 3.136140 2.222918 1.103381 2.174666 30 H 4.983470 4.314599 2.867268 2.240519 3.500207 16 17 18 19 20 16 C 0.000000 17 H 2.178294 0.000000 18 H 3.481103 2.668849 0.000000 19 H 2.180353 3.945253 4.488421 0.000000 20 H 1.107837 2.541755 3.826050 3.048480 0.000000 21 H 3.608371 5.590661 5.582617 3.334901 3.392983 22 H 5.582595 7.171107 6.788594 5.869748 4.962011 23 H 6.215803 7.390830 6.072475 6.370827 5.834626 24 H 4.905313 5.275399 4.007823 6.005935 4.370257 25 H 3.033263 2.393456 1.770548 4.689919 2.842007 26 H 2.173724 1.770794 2.384919 2.872892 3.083579 27 H 1.105013 2.449812 4.330586 2.373226 1.771108 28 H 2.178548 4.326828 4.861779 1.769982 2.363166 29 H 3.232819 4.368777 3.423368 2.292078 3.915218 30 H 4.674031 6.038427 4.720691 4.005473 4.856911 21 22 23 24 25 21 H 0.000000 22 H 2.632417 0.000000 23 H 3.847868 2.549653 0.000000 24 H 4.515903 3.952717 3.058092 0.000000 25 H 5.010519 5.839995 5.559913 3.028878 0.000000 26 H 5.222901 7.179966 7.130847 5.566439 3.063487 27 H 4.262791 6.362398 7.223409 5.961255 3.938396 28 H 1.759325 4.257302 5.238826 5.092739 4.472156 29 H 3.596010 5.598778 5.140296 4.924532 4.130606 30 H 2.942932 4.020042 3.053057 4.130880 4.939140 26 27 28 29 30 26 H 0.000000 27 H 2.548569 0.000000 28 H 3.850889 2.641867 0.000000 29 H 3.025518 4.001143 2.946040 0.000000 30 H 5.125232 5.598923 3.584510 2.399212 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7175207 0.7260567 0.6148936 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7748559702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000052 -0.000028 -0.000093 Rot= 1.000000 -0.000004 -0.000032 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108966400415E-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=8.07D-03 Max=6.96D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.41D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.89D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.62D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.78D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147290 -0.000127494 -0.000074849 2 6 0.000050682 -0.000047060 -0.000063136 3 6 0.000006499 0.000026786 0.000026153 4 6 -0.000036327 0.000026563 0.000090716 5 6 -0.000060084 0.000030461 0.000202727 6 6 0.000015151 -0.000017131 -0.000049275 7 1 0.000032708 -0.000028510 -0.000010222 8 1 -0.000004855 0.000001011 -0.000010006 9 1 -0.000025617 0.000002893 0.000056747 10 1 0.000003093 -0.000008814 -0.000012458 11 6 -0.000051199 -0.000000849 -0.000092895 12 6 -0.000075294 0.000006675 -0.000168951 13 6 -0.000032611 0.000015685 -0.000017223 14 6 -0.000003722 -0.000012339 0.000038292 15 6 0.000045976 0.000044145 0.000113621 16 6 0.000006221 0.000098416 0.000016225 17 1 -0.000005053 -0.000000675 -0.000014862 18 1 -0.000002793 -0.000021340 -0.000007865 19 1 0.000011889 0.000002615 0.000020623 20 1 -0.000004847 0.000014859 -0.000008713 21 1 0.000007248 -0.000003637 -0.000004639 22 1 0.000006291 -0.000001935 -0.000031679 23 1 -0.000020072 0.000016677 0.000000759 24 1 -0.000000127 -0.000042755 0.000007903 25 1 -0.000016177 -0.000001028 -0.000034132 26 1 0.000001518 -0.000007087 0.000001622 27 1 0.000004411 0.000011059 0.000004149 28 1 0.000003185 0.000018060 0.000007672 29 1 -0.000001138 -0.000005986 0.000009201 30 1 -0.000002245 0.000010737 0.000004493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202727 RMS 0.000047402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 19 Maximum DWI gradient std dev = 0.069591989 at pt 287 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 14.37965 # 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 2.239775 -0.788451 1.180541 2 6 0 1.379139 -1.686367 0.267393 3 6 0 0.726441 -0.892549 -0.860953 4 6 0 0.773420 0.621256 -0.599766 5 6 0 1.998612 1.339650 -0.212583 6 6 0 2.980366 0.321209 0.412099 7 1 0 1.589673 -0.322798 1.947377 8 1 0 2.003178 -2.493283 -0.158061 9 1 0 2.465112 1.837001 -1.086125 10 1 0 3.679795 0.843684 1.088206 11 6 0 -2.851833 0.984785 0.198443 12 6 0 -1.609442 1.754136 -0.306149 13 6 0 -0.560924 0.774893 -0.636119 14 6 0 -0.844669 -0.709202 -0.916396 15 6 0 -1.744533 -1.337343 0.143236 16 6 0 -2.460536 -0.271115 0.998158 17 1 0 -3.473591 1.649462 0.823775 18 1 0 -1.872376 2.374163 -1.186067 19 1 0 -2.492434 -1.989758 -0.343339 20 1 0 -1.797808 0.027228 1.834276 21 1 0 0.599994 -2.190767 0.877878 22 1 0 2.968987 -1.412174 1.728372 23 1 0 3.596840 -0.133516 -0.386129 24 1 0 1.764978 2.146843 0.510394 25 1 0 -1.250128 2.460479 0.469288 26 1 0 -3.478157 0.690333 -0.664752 27 1 0 -3.361905 -0.714048 1.458978 28 1 0 -1.146895 -1.998535 0.806562 29 1 0 -1.241240 -0.902499 -1.927598 30 1 0 1.138576 -1.192296 -1.838817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542979 0.000000 3 C 2.543367 1.526213 0.000000 4 C 2.703140 2.538500 1.536890 0.000000 5 C 2.554950 3.125844 2.649815 1.472106 0.000000 6 C 1.539585 2.572008 2.859030 2.446326 1.546381 7 H 1.107928 2.173935 2.992742 2.836449 2.756155 8 H 2.180433 1.105237 2.164824 3.377537 3.833324 9 H 3.475853 3.927527 3.244091 2.139253 1.108178 10 H 2.178543 3.516803 3.941577 3.368343 2.182753 11 C 5.480270 5.004092 4.177410 3.729846 4.880747 12 C 4.846800 4.593215 3.573388 2.654743 3.632988 13 C 3.686220 3.261591 2.118543 1.343652 2.655100 14 C 3.730579 2.702134 1.582743 2.118628 3.574548 15 C 4.153552 3.145562 2.704061 3.275400 4.615629 16 C 4.732211 4.156929 3.741563 3.715933 4.893307 17 H 6.221998 5.914922 5.190414 4.595735 5.578084 18 H 5.701995 5.401184 4.186998 3.227486 4.123400 19 H 5.114602 3.931173 3.439905 4.189147 5.592097 20 H 4.170705 3.935038 3.805533 3.590076 4.508313 21 H 2.178756 1.110936 2.173682 3.181349 3.950833 22 H 1.104943 2.176524 3.464625 3.791514 3.504493 23 H 2.173711 2.785073 3.006789 2.930362 2.180521 24 H 3.048030 3.860236 3.492429 2.131445 1.108530 25 H 4.820877 4.914280 4.113292 2.936047 3.503643 26 H 6.187622 5.487343 4.496961 4.252635 5.533631 27 H 5.609089 4.984253 4.704096 4.808573 5.978873 28 H 3.615757 2.601731 2.741022 3.539587 4.698548 29 H 4.668084 3.506968 2.238214 2.853739 4.297110 30 H 3.239175 2.176717 1.102688 2.226557 3.129705 6 7 8 9 10 6 C 0.000000 7 H 2.169297 0.000000 8 H 3.033372 3.052026 0.000000 9 H 2.192668 3.825345 4.452645 0.000000 10 H 1.104220 2.543121 3.936950 2.681389 0.000000 11 C 5.873716 4.949295 5.982908 5.535910 6.593463 12 C 4.861635 4.430166 5.577949 4.149363 5.545193 13 C 3.720931 3.536162 4.181403 3.238437 4.578397 14 C 4.178222 3.778429 3.445032 4.179307 5.186584 15 C 5.014753 3.924430 3.933486 5.413769 5.922261 16 C 5.504337 4.160274 5.118555 5.748947 6.241357 17 H 6.602068 5.548777 6.936954 6.241081 7.203480 18 H 5.506166 5.392388 6.306246 4.371765 6.192033 19 H 5.988556 4.968876 4.527514 6.306590 6.940758 20 H 4.993992 3.407394 4.976934 5.475081 5.588144 21 H 3.491868 2.369093 1.770201 4.853750 4.328661 22 H 2.176538 1.771217 2.379121 4.328097 2.450297 23 H 1.106337 3.083796 2.856619 2.377760 1.770724 24 H 2.195398 2.862653 4.694076 1.770611 2.387177 25 H 4.740974 4.242151 5.959642 4.075665 5.225058 26 H 6.558078 5.790730 6.359024 6.067524 7.371069 27 H 6.510923 4.990965 5.879167 6.851243 7.221463 28 H 4.750905 3.405636 3.331401 5.598232 5.608428 29 H 4.979318 4.833793 4.023444 4.685082 6.029993 30 H 3.278645 3.910854 2.294568 3.391591 4.378410 11 12 13 14 15 11 C 0.000000 12 C 1.545979 0.000000 13 C 2.447205 1.472136 0.000000 14 C 2.853273 2.650531 1.536751 0.000000 15 C 2.573216 3.126890 2.543592 1.525495 0.000000 16 C 1.539463 2.554843 2.715422 2.543317 1.542852 17 H 1.104273 2.182370 3.373394 3.937350 3.517638 18 H 2.192390 1.108072 2.140096 3.261295 3.944447 19 H 3.044767 3.846791 3.385225 2.164104 1.105331 20 H 2.168833 2.756649 2.862120 3.002832 2.173593 21 H 4.739291 4.673948 3.526337 2.738887 2.600930 22 H 6.478275 5.926787 4.778530 4.693926 4.973482 23 H 6.570975 5.538501 4.263180 4.509944 5.500880 24 H 4.771021 3.493947 2.933694 4.123467 4.958934 25 H 2.194650 1.108751 2.130288 3.483016 3.843722 26 H 1.106385 2.179993 2.918599 2.992873 2.787431 27 H 2.176041 3.504102 3.801561 3.461055 2.176136 28 H 3.489531 3.941398 3.180659 2.173086 1.111012 29 H 3.267400 3.134068 2.223600 1.103251 2.175028 30 H 4.981313 4.310700 2.864370 2.239978 3.501698 16 17 18 19 20 16 C 0.000000 17 H 2.178373 0.000000 18 H 3.480555 2.669934 0.000000 19 H 2.180451 3.945726 4.487591 0.000000 20 H 1.107840 2.541851 3.825720 3.048401 0.000000 21 H 3.614744 5.598605 5.586686 3.330899 3.403476 22 H 5.595976 7.190182 6.802139 5.869643 4.980505 23 H 6.215061 7.391473 6.069652 6.366060 5.835946 24 H 4.892791 5.271452 4.019949 5.997157 4.351882 25 H 3.034205 2.393156 1.770549 4.691301 2.843212 26 H 2.173754 1.770780 2.384447 2.873647 3.083573 27 H 1.104994 2.449925 4.330358 2.373134 1.771084 28 H 2.178610 4.326857 4.859772 1.769979 2.362964 29 H 3.231931 4.366458 3.418291 2.292922 3.914826 30 H 4.674463 6.036313 4.712912 4.007072 4.858107 21 22 23 24 25 21 H 0.000000 22 H 2.634706 0.000000 23 H 3.848516 2.549565 0.000000 24 H 4.506339 3.949647 3.059332 0.000000 25 H 5.022349 5.863759 5.563601 3.031654 0.000000 26 H 5.226066 7.191192 7.128250 5.567123 3.063262 27 H 4.267906 6.374962 7.222573 5.947221 3.939125 28 H 1.758880 4.258408 5.234866 5.074533 4.472943 29 H 3.594506 5.599277 5.135610 4.927438 4.129742 30 H 2.944053 4.015419 3.045387 4.130499 4.937209 26 27 28 29 30 26 H 0.000000 27 H 2.548731 0.000000 28 H 3.850917 2.642314 0.000000 29 H 3.022531 4.000204 2.947173 0.000000 30 H 5.122202 5.599866 3.587677 2.399039 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7194108 0.7253248 0.6140754 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7296117953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000050 -0.000031 -0.000114 Rot= 1.000000 -0.000006 -0.000032 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108736821877E-01 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=8.07D-03 Max=6.94D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=9.50D-04 Max=1.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=1.40D-04 Max=1.95D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=3.05D-05 Max=4.90D-04 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=6.24D-06 Max=6.64D-05 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=1.06D-06 Max=1.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 87 RMS=1.98D-07 Max=1.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 28 RMS=2.88D-08 Max=2.79D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 0 RMS=4.01D-09 Max=2.78D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121119 -0.000087392 -0.000056050 2 6 0.000033870 -0.000027166 -0.000026910 3 6 0.000005756 0.000019447 0.000028246 4 6 -0.000025209 0.000021932 0.000070770 5 6 -0.000030877 0.000021880 0.000145037 6 6 0.000016115 -0.000008697 -0.000056200 7 1 0.000032290 -0.000023717 -0.000014078 8 1 -0.000006844 0.000002155 -0.000003908 9 1 -0.000023254 -0.000004743 0.000051915 10 1 0.000000816 -0.000007058 -0.000015365 11 6 -0.000041562 -0.000002954 -0.000073119 12 6 -0.000049086 0.000003871 -0.000109495 13 6 -0.000021347 0.000013933 -0.000003734 14 6 -0.000002115 -0.000006637 0.000030469 15 6 0.000025072 0.000029843 0.000075198 16 6 -0.000011852 0.000064268 -0.000000518 17 1 -0.000003892 -0.000001969 -0.000012100 18 1 -0.000000068 -0.000015418 -0.000002411 19 1 0.000009567 0.000003105 0.000014720 20 1 -0.000006425 0.000009246 -0.000007569 21 1 0.000005515 -0.000000053 -0.000001186 22 1 -0.000000756 0.000004369 -0.000029478 23 1 -0.000021359 0.000015681 0.000005300 24 1 0.000005041 -0.000041810 -0.000003004 25 1 -0.000011905 -0.000003276 -0.000023991 26 1 0.000002150 -0.000004418 0.000000954 27 1 0.000000994 0.000007206 0.000000842 28 1 -0.000000024 0.000014446 0.000003636 29 1 -0.000000149 -0.000003601 0.000006902 30 1 -0.000001580 0.000007528 0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145037 RMS 0.000034459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 25 Maximum DWI gradient std dev = 0.100923036 at pt 287 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17511 NET REACTION COORDINATE UP TO THIS POINT = 14.55477 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001094 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 2.252345 -0.482243 1.286251 2 6 0 1.435836 -1.562724 0.497865 3 6 0 1.225481 -0.987909 -0.867361 4 6 0 0.860788 0.392542 -0.808532 5 6 0 1.989854 1.329524 -0.593636 6 6 0 2.938353 0.601244 0.414155 7 1 0 1.561653 0.021092 1.988136 8 1 0 1.995599 -2.512136 0.443738 9 1 0 2.536658 1.564924 -1.524276 10 1 0 3.406783 1.349234 1.076278 11 6 0 -2.709721 1.117552 0.455184 12 6 0 -1.253674 1.529810 0.177054 13 6 0 -0.514160 0.458388 -0.556455 14 6 0 -1.095217 -0.746302 -0.962428 15 6 0 -2.317561 -1.274712 -0.283630 16 6 0 -2.795084 -0.362177 0.858964 17 1 0 -3.137681 1.755354 1.248943 18 1 0 -1.228468 2.469415 -0.410228 19 1 0 -3.131642 -1.403780 -1.027089 20 1 0 -2.173078 -0.535837 1.758171 21 1 0 0.500177 -1.781380 1.041061 22 1 0 3.019957 -0.985696 1.897749 23 1 0 3.756570 0.127124 -0.159040 24 1 0 1.639139 2.291741 -0.180741 25 1 0 -0.733226 1.752380 1.131049 26 1 0 -3.324950 1.290723 -0.448714 27 1 0 -3.830829 -0.621868 1.141512 28 1 0 -2.106724 -2.291181 0.109567 29 1 0 -0.800978 -1.274853 -1.865653 30 1 0 1.845780 -1.369951 -1.665261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567061 0.000000 3 C 2.438892 1.496162 0.000000 4 C 2.662668 2.420830 1.429024 0.000000 5 C 2.624000 3.140606 2.455542 1.482871 0.000000 6 C 1.550839 2.635777 2.664887 2.419669 1.563868 7 H 1.105913 2.178351 3.047123 2.906982 2.925902 8 H 2.212739 1.103471 2.152982 3.360526 3.979262 9 H 3.488665 3.883689 2.944092 2.166866 1.104761 10 H 2.175114 3.563522 3.741397 3.309057 2.190134 11 C 5.279405 4.936734 4.654880 3.856313 4.819851 12 C 4.191759 4.110979 3.684552 2.595324 3.339843 13 C 3.454548 2.999828 2.283591 1.399414 2.651480 14 C 4.041343 3.034012 2.335176 2.268613 3.736673 15 C 4.896589 3.844695 3.602242 3.627280 5.043013 16 C 5.066906 4.412754 4.420032 4.088465 5.278971 17 H 5.836147 5.700071 5.571482 4.698745 5.465166 18 H 4.868920 4.917448 4.264262 2.972715 3.419150 19 H 5.931956 4.817946 4.379838 4.383382 5.821388 20 H 4.450838 3.958173 4.318332 4.080955 5.132307 21 H 2.194987 1.103780 2.190373 2.876972 3.816948 22 H 1.103006 2.191364 3.296359 3.726327 3.553640 23 H 2.173220 2.944981 2.855071 2.979571 2.180808 24 H 3.197354 3.919023 3.376192 2.146372 1.104240 25 H 3.732460 4.011940 3.916549 2.855172 3.250924 26 H 6.104076 5.630565 5.106256 4.296115 5.316921 27 H 6.086497 5.388622 5.453056 5.181020 6.379578 28 H 4.863983 3.637466 3.708975 4.105046 5.512345 29 H 4.459318 3.266868 2.277160 2.580538 4.023624 30 H 3.108817 2.210052 1.080450 2.193303 2.907972 6 7 8 9 10 6 C 0.000000 7 H 2.170091 0.000000 8 H 3.253120 2.998452 0.000000 9 H 2.201715 3.958673 4.559412 0.000000 10 H 1.103324 2.449480 4.159534 2.750730 0.000000 11 C 5.671772 4.668705 5.942626 5.625202 6.152321 12 C 4.300179 3.671828 5.192901 4.154801 4.749849 13 C 3.589197 3.312880 4.015381 3.386530 4.339725 14 C 4.469960 4.043969 3.827351 4.341423 5.368016 15 C 5.624122 4.678497 4.545727 5.759008 6.442248 16 C 5.830809 4.516978 5.267389 6.149880 6.437337 17 H 6.240755 5.063380 6.723867 6.318633 6.559325 18 H 4.640265 4.419414 5.994974 4.029315 4.995002 19 H 6.553025 5.757505 5.447971 6.417946 7.399611 20 H 5.406113 3.783025 4.797016 6.113040 5.929023 21 H 3.466209 2.296212 1.768357 4.682515 4.272042 22 H 2.173957 1.774385 2.343816 4.295287 2.505264 23 H 1.105813 3.072340 3.229559 2.327943 1.772545 24 H 2.213512 3.141000 4.857394 1.771691 2.364948 25 H 3.914018 2.999738 5.109303 4.216399 4.159951 26 H 6.359944 5.606166 6.600489 5.965775 6.902554 27 H 6.917143 5.496274 6.165003 7.241089 7.501501 28 H 5.823374 4.725740 4.121838 6.252997 6.677268 29 H 4.764437 4.702467 3.832102 4.395530 5.765938 30 H 3.066479 3.919572 2.403104 3.018390 4.164941 11 12 13 14 15 11 C 0.000000 12 C 1.538631 0.000000 13 C 2.505673 1.494276 0.000000 14 C 2.844327 2.550336 1.397755 0.000000 15 C 2.534278 3.034704 2.516014 1.494694 0.000000 16 C 1.536204 2.533883 2.807019 2.520827 1.538268 17 H 1.104534 2.179288 3.438669 3.914090 3.493233 18 H 2.184167 1.108330 2.139123 3.265505 3.901365 19 H 2.955041 3.685468 3.246595 2.140908 1.110008 20 H 2.172431 2.759009 3.016287 2.933894 2.176181 21 H 4.364688 3.845319 2.932149 2.762360 3.154547 22 H 6.271671 5.249046 4.538555 5.017228 5.773305 23 H 6.570475 5.213735 4.301954 4.994811 6.235041 24 H 4.549254 3.012794 2.852901 4.161424 5.327819 25 H 2.183194 1.109284 2.137773 3.279801 3.697935 26 H 1.107035 2.176909 2.933417 3.063509 2.761077 27 H 2.180255 3.493082 3.879476 3.453349 2.178810 28 H 3.478867 3.915638 3.246533 2.135174 1.110074 29 H 3.840987 3.499102 2.190979 1.087087 2.191534 30 H 5.606831 4.627024 3.184587 3.087455 4.387640 16 17 18 19 20 16 C 0.000000 17 H 2.180228 0.000000 18 H 3.476069 2.628275 0.000000 19 H 2.180688 3.893647 4.359385 0.000000 20 H 1.107079 2.537583 3.824367 3.070805 0.000000 21 H 3.592498 5.077963 4.812869 4.196419 3.035114 22 H 5.939913 6.771323 5.942531 6.824342 5.214353 23 H 6.648302 7.222482 5.513622 7.109476 6.267052 24 H 5.271301 5.014949 2.882256 6.093730 5.127141 25 H 2.965914 2.407346 1.770576 4.513458 2.775319 26 H 2.173213 1.770026 2.405418 2.762650 3.087632 27 H 1.104554 2.478544 4.328535 2.408958 1.770820 28 H 2.180938 4.328452 4.868757 1.769159 2.409051 29 H 3.497567 4.933867 4.039871 2.480284 3.944731 30 H 5.378191 6.564678 5.076105 5.018281 5.344797 21 22 23 24 25 21 H 0.000000 22 H 2.777827 0.000000 23 H 3.960647 2.451805 0.000000 24 H 4.402312 4.119268 3.028127 0.000000 25 H 3.743907 4.708638 4.946115 2.764022 0.000000 26 H 5.127265 7.137635 7.182326 5.071098 3.070149 27 H 4.484659 6.901995 7.734407 6.337036 3.902859 28 H 2.814873 5.584330 6.348115 5.926124 4.390934 29 H 3.224680 5.370880 5.064515 4.638286 4.260158 30 H 3.050262 3.771125 2.856756 3.956576 4.921338 26 27 28 29 30 26 H 0.000000 27 H 2.538255 0.000000 28 H 3.824368 2.612289 0.000000 29 H 3.867859 4.318498 2.576701 0.000000 30 H 5.941012 6.376637 4.429556 2.656037 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7353609 0.6653739 0.5954382 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5087594471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.001507 0.012024 0.006257 Rot= 0.999985 0.001411 0.005225 0.000466 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.902321282056E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.65D-03 Max=3.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.94D-04 Max=4.53D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=7.19D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.55D-05 Max=2.31D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.51D-06 Max=5.42D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.92D-07 Max=1.17D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 82 RMS=1.34D-07 Max=2.14D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 25 RMS=2.72D-08 Max=3.51D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012006 -0.000056142 0.000035446 2 6 -0.000074703 -0.000190643 -0.000201670 3 6 0.003255985 0.000790655 -0.000172176 4 6 0.000424992 -0.000889536 -0.000535124 5 6 -0.000145923 0.000048029 -0.000359757 6 6 -0.000136956 0.000187774 0.000051108 7 1 -0.000004412 -0.000017410 0.000006351 8 1 -0.000059236 -0.000037750 0.000057919 9 1 0.000014136 0.000029792 -0.000002818 10 1 -0.000034703 0.000025190 0.000005993 11 6 -0.000000530 0.000135010 0.000179335 12 6 0.000214343 -0.000368274 0.000209628 13 6 -0.000496704 -0.000864231 0.000169227 14 6 -0.001503506 0.000501899 -0.000061773 15 6 -0.001312968 0.000334760 -0.000188061 16 6 -0.000471847 0.000150960 0.000208627 17 1 0.000011880 0.000023346 0.000009772 18 1 0.000041805 -0.000047856 -0.000003066 19 1 -0.000129810 0.000011243 0.000021874 20 1 -0.000014261 -0.000013178 -0.000007782 21 1 -0.000063064 0.000069759 -0.000113355 22 1 0.000007176 -0.000005315 -0.000011651 23 1 0.000003112 0.000028707 0.000014955 24 1 -0.000062577 -0.000020731 -0.000030832 25 1 0.000024519 -0.000032137 0.000009144 26 1 0.000010419 0.000021046 0.000010614 27 1 -0.000035108 0.000042024 0.000048857 28 1 -0.000051323 0.000032225 -0.000039587 29 1 0.000102834 -0.000129182 0.000481053 30 1 0.000498436 0.000239965 0.000207749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255985 RMS 0.000465109 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 = 0.000001101 at pt 19 Maximum DWI gradient std dev = 0.040105927 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17541 NET REACTION COORDINATE UP TO THIS POINT = 0.17541 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252328 -0.482528 1.286417 2 6 0 1.435416 -1.563725 0.496971 3 6 0 1.242417 -0.983707 -0.868204 4 6 0 0.862897 0.388100 -0.811222 5 6 0 1.989066 1.329805 -0.595536 6 6 0 2.937593 0.602279 0.414476 7 1 0 1.561338 0.019874 1.988478 8 1 0 1.992357 -2.514817 0.447051 9 1 0 2.537696 1.566835 -1.524499 10 1 0 3.404434 1.350923 1.076778 11 6 0 -2.709687 1.118298 0.456140 12 6 0 -1.252540 1.527849 0.178203 13 6 0 -0.516823 0.453362 -0.555798 14 6 0 -1.103485 -0.742901 -0.961584 15 6 0 -2.324321 -1.272856 -0.284585 16 6 0 -2.797574 -0.361349 0.860016 17 1 0 -3.136853 1.756876 1.249597 18 1 0 -1.225699 2.466523 -0.410494 19 1 0 -3.139669 -1.402646 -1.026210 20 1 0 -2.173981 -0.536658 1.757793 21 1 0 0.496097 -1.777484 1.035096 22 1 0 3.020429 -0.986020 1.897010 23 1 0 3.756778 0.129042 -0.158073 24 1 0 1.635155 2.290602 -0.182538 25 1 0 -0.731717 1.750481 1.131728 26 1 0 -3.324338 1.292153 -0.448038 27 1 0 -3.833177 -0.619172 1.144536 28 1 0 -2.110509 -2.289553 0.107151 29 1 0 -0.789752 -1.289970 -1.847697 30 1 0 1.879382 -1.357329 -1.657046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568298 0.000000 3 C 2.431768 1.495784 0.000000 4 C 2.662443 2.418423 1.424478 0.000000 5 C 2.625949 3.142072 2.446257 1.483773 0.000000 6 C 1.551347 2.637217 2.652214 2.419209 1.564967 7 H 1.105787 2.179045 3.044588 2.908905 2.928481 8 H 2.214118 1.103291 2.153277 3.359443 3.983481 9 H 3.490355 3.886100 2.934917 2.168670 1.104604 10 H 2.175509 3.564882 3.729312 3.309226 2.190970 11 C 5.279546 4.937286 4.668130 3.860408 4.819651 12 C 4.189733 4.109082 3.691571 2.598666 3.338548 13 C 3.455119 2.998033 2.292966 1.404681 2.655035 14 C 4.047566 3.040914 2.360078 2.273419 3.740852 15 C 4.902896 3.851111 3.625720 3.632422 5.047360 16 C 5.069321 4.415395 4.437973 4.093135 5.281151 17 H 5.836058 5.700745 5.583358 4.703034 5.464609 18 H 4.865500 4.914054 4.266754 2.973661 3.414833 19 H 5.938729 4.824669 4.404901 4.390163 5.827151 20 H 4.451667 3.958824 4.332146 4.083828 5.133498 21 H 2.196457 1.103445 2.193086 2.869353 3.813550 22 H 1.102863 2.192286 3.287513 3.725274 3.555214 23 H 2.173463 2.946738 2.839808 2.977962 2.181287 24 H 3.198278 3.918861 3.368306 2.147357 1.104062 25 H 3.730253 4.010405 3.920806 2.859009 3.250087 26 H 6.103854 5.630661 5.119700 4.299087 5.315584 27 H 6.088693 5.391623 5.472263 5.185817 6.381604 28 H 4.867274 3.640380 3.728091 4.105409 5.513623 29 H 4.441722 3.244038 2.276602 2.573218 4.019074 30 H 3.093273 2.208957 1.080550 2.189791 2.891284 6 7 8 9 10 6 C 0.000000 7 H 2.170428 0.000000 8 H 3.257425 2.997738 0.000000 9 H 2.202251 3.960729 4.565555 0.000000 10 H 1.103201 2.449467 4.163467 2.750362 0.000000 11 C 5.670960 4.668646 5.942123 5.626645 6.149942 12 C 4.297642 3.670013 5.190837 4.155310 4.746172 13 C 3.591184 3.313609 4.013948 3.392387 4.341334 14 C 4.475865 4.047959 3.835125 4.348558 5.372183 15 C 5.629615 4.683622 4.550986 5.765453 6.446407 16 C 5.832600 4.518725 5.267960 6.153772 6.437683 17 H 6.239345 5.063213 6.723113 6.319195 6.556151 18 H 4.635621 4.416870 5.992080 4.026609 4.989457 19 H 6.559605 5.762931 5.453909 6.426397 7.404727 20 H 5.406466 3.783590 4.794740 6.115392 5.928361 21 H 3.465450 2.296557 1.768686 4.680184 4.271662 22 H 2.174273 1.774580 2.344468 4.296141 2.506301 23 H 1.105816 3.072386 3.235637 2.328203 1.772567 24 H 2.214319 3.142446 4.859633 1.771801 2.366267 25 H 3.911094 2.997853 5.107067 4.216435 4.155769 26 H 6.358588 5.605813 6.600110 5.966377 6.899630 27 H 6.918689 5.497401 6.165777 7.245025 7.501259 28 H 5.825846 4.728140 4.123080 6.256183 6.678910 29 H 4.753013 4.686103 3.808708 4.397465 5.754830 30 H 3.041558 3.909947 2.404114 3.000281 4.139348 11 12 13 14 15 11 C 0.000000 12 C 1.538914 0.000000 13 C 2.504957 1.494844 0.000000 14 C 2.837937 2.545120 1.392795 0.000000 15 C 2.532746 3.034277 2.514048 1.493192 0.000000 16 C 1.536293 2.533982 2.805371 2.516693 1.537831 17 H 1.104458 2.179673 3.438482 3.908042 3.491877 18 H 2.184259 1.108330 2.139261 3.258686 3.899460 19 H 2.955910 3.687772 3.247364 2.141374 1.109795 20 H 2.172594 2.757961 3.013140 2.929763 2.176212 21 H 4.358646 3.836304 2.921237 2.759666 3.154515 22 H 6.272041 5.247104 4.538749 5.023678 5.779964 23 H 6.570468 5.211815 4.304304 5.002807 6.241882 24 H 4.545312 3.008440 2.854083 4.160433 5.327862 25 H 2.183676 1.109068 2.139262 3.276754 3.699040 26 H 1.107049 2.177171 2.932119 3.055709 2.757902 27 H 2.180579 3.493306 3.878101 3.449966 2.178608 28 H 3.477680 3.913274 3.240820 2.132704 1.110335 29 H 3.846241 3.501220 2.186938 1.087616 2.190551 30 H 5.626174 4.636952 3.198929 3.123890 4.422885 16 17 18 19 20 16 C 0.000000 17 H 2.180312 0.000000 18 H 3.475895 2.629071 0.000000 19 H 2.181554 3.893827 4.360373 0.000000 20 H 1.107070 2.538836 3.823586 3.071345 0.000000 21 H 3.589479 5.073071 4.802698 4.196222 3.031709 22 H 5.942619 6.771614 5.939212 6.831223 5.215669 23 H 6.651054 7.221740 5.509321 7.117634 6.267983 24 H 5.269616 5.010782 2.875308 6.095147 5.125213 25 H 2.966718 2.408032 1.770645 4.516319 2.775444 26 H 2.173144 1.770052 2.405169 2.762304 3.087647 27 H 1.104490 2.478207 4.328808 2.409755 1.770826 28 H 2.181017 4.328066 4.865296 1.769260 2.408587 29 H 3.496483 4.938156 4.045595 2.491916 3.934861 30 H 5.403841 6.580993 5.081070 5.058743 5.363244 21 22 23 24 25 21 H 0.000000 22 H 2.782366 0.000000 23 H 3.961128 2.451314 0.000000 24 H 4.396523 4.120650 3.028899 0.000000 25 H 3.736764 4.706665 4.943606 2.760635 0.000000 26 H 5.120359 7.137604 7.181860 5.065961 3.070408 27 H 4.482887 6.904543 7.737185 6.334869 3.903137 28 H 2.813839 5.588320 6.351772 5.923828 4.390069 29 H 3.193990 5.350953 5.053648 4.633943 4.257309 30 H 3.055754 3.751156 2.825037 3.942236 4.924792 26 27 28 29 30 26 H 0.000000 27 H 2.539364 0.000000 28 H 3.822334 2.614178 0.000000 29 H 3.879501 4.320400 2.562225 0.000000 30 H 5.963234 6.405237 4.461016 2.676783 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7372140 0.6641928 0.5947263 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4634957069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000246 0.000041 0.000265 Rot= 1.000000 0.000050 0.000040 -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) = 0.898682235431E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.63D-03 Max=3.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.83D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.73D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.22D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.44D-06 Max=5.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.29D-07 Max=8.34D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 78 RMS=1.07D-07 Max=1.29D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.49D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.90D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012252 -0.000107061 0.000057435 2 6 -0.000091829 -0.000346104 -0.000359869 3 6 0.005798181 0.001389560 -0.000305740 4 6 0.000716655 -0.001532023 -0.000934698 5 6 -0.000279988 0.000105019 -0.000641010 6 6 -0.000265642 0.000379693 0.000117034 7 1 -0.000008936 -0.000036027 0.000011009 8 1 -0.000100198 -0.000071847 0.000100516 9 1 0.000024411 0.000054933 -0.000005934 10 1 -0.000070120 0.000049553 0.000016088 11 6 0.000014841 0.000266689 0.000341044 12 6 0.000404328 -0.000684137 0.000380409 13 6 -0.000836551 -0.001593906 0.000237867 14 6 -0.002698999 0.000895443 0.000125323 15 6 -0.002383074 0.000628977 -0.000336720 16 6 -0.000879016 0.000296200 0.000371652 17 1 0.000025299 0.000045114 0.000019265 18 1 0.000080698 -0.000084724 -0.000005008 19 1 -0.000233963 0.000037780 0.000027245 20 1 -0.000028296 -0.000024374 -0.000013255 21 1 -0.000110782 0.000119845 -0.000197361 22 1 0.000014644 -0.000009331 -0.000021990 23 1 0.000008372 0.000060126 0.000030846 24 1 -0.000115686 -0.000034652 -0.000054763 25 1 0.000046946 -0.000060147 0.000017556 26 1 0.000018973 0.000042697 0.000020127 27 1 -0.000067516 0.000080240 0.000088535 28 1 -0.000118712 0.000050246 -0.000071017 29 1 0.000228549 -0.000322825 0.000663541 30 1 0.000919663 0.000405043 0.000321872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005798181 RMS 0.000829255 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 = 0.000001328 at pt 28 Maximum DWI gradient std dev = 0.023402667 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 0.35076 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252323 -0.482842 1.286574 2 6 0 1.435211 -1.564755 0.495940 3 6 0 1.259386 -0.979547 -0.869018 4 6 0 0.864972 0.383668 -0.813966 5 6 0 1.988211 1.330129 -0.597417 6 6 0 2.936767 0.603465 0.414868 7 1 0 1.560981 0.018500 1.988844 8 1 0 1.989105 -2.517607 0.450495 9 1 0 2.538606 1.568811 -1.524724 10 1 0 3.401822 1.352789 1.077452 11 6 0 -2.709604 1.119120 0.457167 12 6 0 -1.251316 1.525801 0.179330 13 6 0 -0.519324 0.448408 -0.555222 14 6 0 -1.111465 -0.740024 -0.960664 15 6 0 -2.331395 -1.270942 -0.285563 16 6 0 -2.800224 -0.360427 0.861108 17 1 0 -3.135858 1.758543 1.250328 18 1 0 -1.222807 2.463633 -0.410631 19 1 0 -3.147936 -1.400940 -1.025499 20 1 0 -2.175007 -0.537530 1.757391 21 1 0 0.491988 -1.773439 1.028585 22 1 0 3.020976 -0.986325 1.896224 23 1 0 3.757096 0.131294 -0.156925 24 1 0 1.631006 2.289489 -0.184393 25 1 0 -0.730044 1.748320 1.132404 26 1 0 -3.323673 1.293750 -0.447280 27 1 0 -3.835691 -0.616245 1.147677 28 1 0 -2.115208 -2.287985 0.104652 29 1 0 -0.779876 -1.304324 -1.830011 30 1 0 1.913286 -1.344261 -1.648300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569494 0.000000 3 C 2.424709 1.495490 0.000000 4 C 2.662301 2.416066 1.420193 0.000000 5 C 2.627934 3.143499 2.437120 1.484704 0.000000 6 C 1.551901 2.638640 2.639678 2.418817 1.566053 7 H 1.105659 2.179743 3.042110 2.910931 2.931149 8 H 2.215531 1.103082 2.153888 3.358561 3.987880 9 H 3.492081 3.888418 2.925830 2.170436 1.104447 10 H 2.175918 3.566199 3.717333 3.309420 2.191801 11 C 5.279671 4.938034 4.681458 3.864488 4.819351 12 C 4.187615 4.107213 3.698571 2.601880 3.337088 13 C 3.455643 2.996326 2.302462 1.409758 2.658373 14 C 4.053553 3.047529 2.384681 2.278269 3.745060 15 C 4.909500 3.858030 3.649526 3.637817 5.051912 16 C 5.071907 4.418445 4.456128 4.097952 5.283406 17 H 5.835890 5.701585 5.595259 4.707253 5.463861 18 H 4.861970 4.910686 4.269296 2.974518 3.410331 19 H 5.945703 4.831857 4.430185 4.396931 5.832837 20 H 4.452630 3.959814 4.346085 4.086803 5.134750 21 H 2.197949 1.103146 2.195463 2.861332 3.809816 22 H 1.102722 2.193178 3.278691 3.724294 3.556797 23 H 2.173750 2.948553 2.824819 2.976537 2.181787 24 H 3.199312 3.918722 3.360567 2.148330 1.103882 25 H 3.727783 4.008725 3.924892 2.862640 3.249011 26 H 6.103627 5.630958 5.133241 4.302029 5.314129 27 H 6.091059 5.395075 5.491707 5.190771 6.383694 28 H 4.871428 3.644399 3.748056 4.106466 5.515586 29 H 4.425175 3.222496 2.277625 2.566553 4.015213 30 H 3.077414 2.207926 1.080687 2.186508 2.874427 6 7 8 9 10 6 C 0.000000 7 H 2.170799 0.000000 8 H 3.261966 2.996939 0.000000 9 H 2.202826 3.962874 4.571898 0.000000 10 H 1.103077 2.449419 4.167590 2.750114 0.000000 11 C 5.670027 4.668543 5.941691 5.627951 6.147266 12 C 4.294907 3.668148 5.188738 4.155618 4.742177 13 C 3.593005 3.314327 4.012596 3.397966 4.342685 14 C 4.481655 4.051780 3.842486 4.355675 5.376201 15 C 5.635383 4.688942 4.556608 5.772056 6.450701 16 C 5.834491 4.520562 5.268747 6.157699 6.437956 17 H 6.237706 5.062948 6.722382 6.319529 6.552539 18 H 4.630738 4.414253 5.989212 4.023697 4.983528 19 H 6.566270 5.768446 5.460282 6.434703 7.409773 20 H 5.406892 3.784224 4.792547 6.117770 5.927617 21 H 3.464573 2.296931 1.768992 4.677463 4.271161 22 H 2.174612 1.774778 2.345147 4.297009 2.507366 23 H 1.105817 3.072453 3.242133 2.328529 1.772556 24 H 2.215131 3.144082 4.862046 1.771893 2.367582 25 H 3.907820 2.995757 5.104596 4.216233 4.151117 26 H 6.357114 5.605426 6.599852 5.966813 6.896417 27 H 6.920324 5.498593 6.166804 7.248990 7.500907 28 H 5.829166 4.731218 4.125254 6.260010 6.681256 29 H 4.742635 4.670453 3.786822 4.400049 5.744579 30 H 3.016258 3.900007 2.405708 2.981993 4.113337 11 12 13 14 15 11 C 0.000000 12 C 1.539216 0.000000 13 C 2.504418 1.495377 0.000000 14 C 2.832086 2.540297 1.388303 0.000000 15 C 2.531222 3.033886 2.512465 1.491933 0.000000 16 C 1.536372 2.534125 2.804052 2.512937 1.537430 17 H 1.104382 2.180069 3.438417 3.902498 3.490544 18 H 2.184343 1.108331 2.139375 3.252438 3.897648 19 H 2.956541 3.689796 3.248207 2.142014 1.109569 20 H 2.172756 2.756958 3.010239 2.925739 2.176238 21 H 4.352425 3.826921 2.909948 2.756105 3.154517 22 H 6.272427 5.245091 4.538918 5.029865 5.786975 23 H 6.570474 5.209790 4.306620 5.010796 6.249203 24 H 4.541174 3.003880 2.854998 4.159531 5.327995 25 H 2.184147 1.108868 2.140620 3.273877 3.700121 26 H 1.107068 2.177418 2.930977 3.048551 2.754707 27 H 2.180910 3.493572 3.877065 3.447003 2.178465 28 H 3.476483 3.911118 3.235757 2.130394 1.110577 29 H 3.850729 3.502759 2.182899 1.088187 2.189440 30 H 5.645560 4.646740 3.213421 3.160232 4.458671 16 17 18 19 20 16 C 0.000000 17 H 2.180407 0.000000 18 H 3.475756 2.629772 0.000000 19 H 2.182397 3.893825 4.361090 0.000000 20 H 1.107061 2.540137 3.822824 3.071896 0.000000 21 H 3.586545 5.068069 4.792143 4.196076 3.028447 22 H 5.945552 6.771860 5.935780 6.838410 5.217177 23 H 6.654068 7.220880 5.504871 7.126123 6.269113 24 H 5.267915 5.006328 2.868059 6.096311 5.123310 25 H 2.967501 2.408724 1.770719 4.518914 2.775543 26 H 2.173058 1.770079 2.404913 2.761626 3.087652 27 H 1.104426 2.477887 4.329103 2.410694 1.770824 28 H 2.181044 4.327665 4.862075 1.769354 2.408156 29 H 3.494978 4.941690 4.050720 2.502854 3.924770 30 H 5.429754 6.597218 5.085958 5.099711 5.381792 21 22 23 24 25 21 H 0.000000 22 H 2.787136 0.000000 23 H 3.961612 2.450789 0.000000 24 H 4.390451 4.122128 3.029657 0.000000 25 H 3.729199 4.704451 4.940806 2.757059 0.000000 26 H 5.113227 7.137599 7.181427 5.060578 3.070659 27 H 4.481303 6.907327 7.740233 6.332652 3.903389 28 H 2.813517 5.593250 6.356515 5.922072 4.389386 29 H 3.163744 5.332207 5.044238 4.629893 4.254060 30 H 3.061045 3.730784 2.793045 3.927703 4.927836 26 27 28 29 30 26 H 0.000000 27 H 2.540498 0.000000 28 H 3.820188 2.615850 0.000000 29 H 3.890095 4.321815 2.548258 0.000000 30 H 5.985590 6.434145 4.493575 2.699581 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7390034 0.6629871 0.5939852 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4131983586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000220 0.000067 0.000267 Rot= 1.000000 0.000044 0.000040 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893293707387E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.61D-03 Max=3.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.71D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=6.31D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.41D-06 Max=5.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.93D-07 Max=8.13D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.04D-07 Max=1.07D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=4.12D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005253 -0.000151701 0.000071064 2 6 -0.000019692 -0.000466898 -0.000526708 3 6 0.007675146 0.001818520 -0.000386076 4 6 0.000901943 -0.001993537 -0.001263763 5 6 -0.000404329 0.000158488 -0.000834744 6 6 -0.000389148 0.000576793 0.000194143 7 1 -0.000014035 -0.000054463 0.000014864 8 1 -0.000129960 -0.000100503 0.000135259 9 1 0.000028930 0.000076160 -0.000007176 10 1 -0.000104297 0.000073416 0.000028622 11 6 0.000048726 0.000391200 0.000483458 12 6 0.000578608 -0.000950067 0.000494922 13 6 -0.001016168 -0.002132382 0.000263966 14 6 -0.003459035 0.000994153 0.000290147 15 6 -0.003284761 0.000871291 -0.000453085 16 6 -0.001242509 0.000441320 0.000507776 17 1 0.000041701 0.000065986 0.000029146 18 1 0.000112310 -0.000111317 -0.000001393 19 1 -0.000318143 0.000077150 0.000025751 20 1 -0.000043280 -0.000034172 -0.000017456 21 1 -0.000146644 0.000161553 -0.000274401 22 1 0.000022519 -0.000010755 -0.000030437 23 1 0.000014807 0.000093291 0.000048423 24 1 -0.000160187 -0.000044464 -0.000072904 25 1 0.000068042 -0.000089935 0.000023863 26 1 0.000026792 0.000064179 0.000030616 27 1 -0.000097153 0.000116269 0.000120976 28 1 -0.000197733 0.000061034 -0.000097490 29 1 0.000279300 -0.000438470 0.000786337 30 1 0.001233502 0.000537859 0.000416298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675146 RMS 0.001097242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001219 at pt 19 Maximum DWI gradient std dev = 0.013688804 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.52612 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252341 -0.483179 1.286723 2 6 0 1.435276 -1.565803 0.494753 3 6 0 1.276368 -0.975443 -0.869801 4 6 0 0.866979 0.379275 -0.816796 5 6 0 1.987266 1.330501 -0.599257 6 6 0 2.935851 0.604836 0.415356 7 1 0 1.560566 0.016945 1.989235 8 1 0 1.985885 -2.520498 0.454049 9 1 0 2.539377 1.570878 -1.524921 10 1 0 3.398882 1.354881 1.078337 11 6 0 -2.709450 1.120035 0.458274 12 6 0 -1.249973 1.523630 0.180428 13 6 0 -0.521609 0.443475 -0.554731 14 6 0 -1.119110 -0.737760 -0.959638 15 6 0 -2.338822 -1.268940 -0.286569 16 6 0 -2.803072 -0.359384 0.862244 17 1 0 -3.134620 1.760390 1.251162 18 1 0 -1.219748 2.460726 -0.410616 19 1 0 -3.156463 -1.398472 -1.025021 20 1 0 -2.176215 -0.538460 1.756976 21 1 0 0.487905 -1.769247 1.021503 22 1 0 3.021618 -0.986582 1.895401 23 1 0 3.757532 0.133951 -0.155552 24 1 0 1.626653 2.288400 -0.186280 25 1 0 -0.728178 1.745828 1.133078 26 1 0 -3.322949 1.295569 -0.446411 27 1 0 -3.838419 -0.613026 1.150925 28 1 0 -2.121051 -2.286503 0.102027 29 1 0 -0.771488 -1.317852 -1.812858 30 1 0 1.947305 -1.330792 -1.639106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570632 0.000000 3 C 2.417735 1.495254 0.000000 4 C 2.662301 2.413804 1.416217 0.000000 5 C 2.629947 3.144857 2.428157 1.485664 0.000000 6 C 1.552496 2.640019 2.627317 2.418534 1.567113 7 H 1.105532 2.180428 3.039686 2.913101 2.933904 8 H 2.216983 1.102846 2.154806 3.357928 3.992449 9 H 3.493835 3.890615 2.916869 2.172158 1.104292 10 H 2.176338 3.567452 3.705498 3.309663 2.192618 11 C 5.279772 4.939009 4.694844 3.868511 4.818902 12 C 4.185376 4.105358 3.705503 2.604898 3.335405 13 C 3.456072 2.994664 2.311994 1.414558 2.661438 14 C 4.059265 3.053816 2.408916 2.283139 3.749287 15 C 4.916446 3.865541 3.673676 3.643476 5.056670 16 C 5.074712 4.422001 4.474521 4.102934 5.285739 17 H 5.835599 5.702602 5.607146 4.711340 5.462836 18 H 4.858285 4.907319 4.271850 2.975206 3.405574 19 H 5.952906 4.839606 4.455675 4.403616 5.838367 20 H 4.453796 3.961251 4.360189 4.089936 5.136091 21 H 2.199442 1.102890 2.197460 2.852926 3.805704 22 H 1.102584 2.194036 3.269919 3.723446 3.558382 23 H 2.174076 2.950413 2.810176 2.975353 2.182303 24 H 3.200449 3.918586 3.352995 2.149282 1.103705 25 H 3.724992 4.006855 3.928746 2.866008 3.247633 26 H 6.103405 5.631513 5.146889 4.304913 5.312529 27 H 6.093657 5.399093 5.511417 5.195898 6.385846 28 H 4.876683 3.649808 3.769055 4.108397 5.518404 29 H 4.409946 3.202555 2.280420 2.560655 4.012147 30 H 3.061367 2.206979 1.080860 2.183490 2.857509 6 7 8 9 10 6 C 0.000000 7 H 2.171202 0.000000 8 H 3.266748 2.996049 0.000000 9 H 2.203430 3.965107 4.578431 0.000000 10 H 1.102955 2.449330 4.171913 2.749974 0.000000 11 C 5.668924 4.668371 5.941353 5.629077 6.144213 12 C 4.291910 3.666198 5.186581 4.155673 4.737781 13 C 3.594597 3.314987 4.011272 3.403224 4.343710 14 C 4.487302 4.055378 3.849371 4.362783 5.380032 15 C 5.641446 4.694466 4.562675 5.778832 6.455126 16 C 5.836494 4.522506 5.269834 6.161674 6.438139 17 H 6.235743 5.062521 6.721679 6.319556 6.548356 18 H 4.625533 4.411518 5.986344 4.020512 4.977109 19 H 6.572992 5.774038 5.467206 6.442789 7.414690 20 H 5.407429 3.784964 4.790529 6.120209 5.926804 21 H 3.463542 2.297300 1.769273 4.674318 4.270503 22 H 2.174972 1.774978 2.345876 4.297879 2.508460 23 H 1.105816 3.072534 3.249069 2.328913 1.772506 24 H 2.215932 3.145909 4.864624 1.771966 2.368863 25 H 3.904112 2.993390 5.101838 4.215742 4.145897 26 H 6.355495 5.604994 6.599766 5.967063 6.892850 27 H 6.922064 5.499878 6.168192 7.252989 7.500430 28 H 5.833546 4.735159 4.128631 6.264657 6.684498 29 H 4.733501 4.655757 3.766741 4.403350 5.735372 30 H 2.990768 3.889836 2.407943 2.963659 4.087102 11 12 13 14 15 11 C 0.000000 12 C 1.539533 0.000000 13 C 2.504109 1.495897 0.000000 14 C 2.826846 2.535895 1.384296 0.000000 15 C 2.529696 3.033501 2.511283 1.490930 0.000000 16 C 1.536437 2.534311 2.803119 2.509612 1.537073 17 H 1.104308 2.180463 3.438509 3.897521 3.489234 18 H 2.184407 1.108330 2.139502 3.246824 3.895911 19 H 2.956834 3.691409 3.249062 2.142808 1.109336 20 H 2.172918 2.756020 3.007642 2.921846 2.176263 21 H 4.346063 3.817154 2.898236 2.751614 3.154639 22 H 6.272824 5.242976 4.539017 5.035752 5.794398 23 H 6.570465 5.207610 4.308851 5.018773 6.257061 24 H 4.536774 2.999054 2.855614 4.158719 5.328201 25 H 2.184587 1.108686 2.141843 3.271162 3.701135 26 H 1.107089 2.177651 2.930069 3.042160 2.751502 27 H 2.181246 3.493882 3.876427 3.444513 2.178395 28 H 3.475288 3.909225 3.231459 2.128290 1.110795 29 H 3.854482 3.503735 2.178898 1.088729 2.188261 30 H 5.664885 4.656288 3.227914 3.196289 4.494893 16 17 18 19 20 16 C 0.000000 17 H 2.180510 0.000000 18 H 3.475645 2.630345 0.000000 19 H 2.183200 3.893572 4.361396 0.000000 20 H 1.107052 2.541476 3.822094 3.072461 0.000000 21 H 3.583798 5.062980 4.781183 4.196088 3.025441 22 H 5.948765 6.772014 5.932186 6.845964 5.218951 23 H 6.657388 7.219828 5.500205 7.134959 6.270507 24 H 5.266178 5.001475 2.860423 6.097108 5.121444 25 H 2.968241 2.409382 1.770794 4.521127 2.775614 26 H 2.172951 1.770107 2.404647 2.760501 3.087649 27 H 1.104361 2.477596 4.329410 2.411790 1.770813 28 H 2.181026 4.327260 4.859149 1.769439 2.407811 29 H 3.493160 4.944510 4.055227 2.513025 3.914643 30 H 5.455866 6.613246 5.090679 5.141025 5.400425 21 22 23 24 25 21 H 0.000000 22 H 2.792126 0.000000 23 H 3.962081 2.450219 0.000000 24 H 4.384061 4.123692 3.030387 0.000000 25 H 3.721163 4.701933 4.937642 2.753238 0.000000 26 H 5.105925 7.137635 7.181028 5.054893 3.070888 27 H 4.480030 6.910420 7.743599 6.330355 3.903602 28 H 2.814185 5.599378 6.362600 5.920992 4.388947 29 H 3.134236 5.314940 5.036509 4.626218 4.250476 30 H 3.066094 3.710171 2.761038 3.913064 4.930396 26 27 28 29 30 26 H 0.000000 27 H 2.541638 0.000000 28 H 3.817929 2.617263 0.000000 29 H 3.899628 4.322829 2.535032 0.000000 30 H 6.007984 6.463285 4.527300 2.724370 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7407234 0.6617565 0.5932158 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3576203526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000189 0.000097 0.000267 Rot= 1.000000 0.000036 0.000040 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.886663921212E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.94D-03 Max=1.09D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.58D-03 Max=3.28D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.61D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.96D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.39D-06 Max=5.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.79D-07 Max=7.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.17D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.20D-08 Max=3.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=3.36D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010226 -0.000186966 0.000077968 2 6 0.000125318 -0.000552493 -0.000691343 3 6 0.008935068 0.002088116 -0.000432395 4 6 0.001008019 -0.002293160 -0.001513822 5 6 -0.000522471 0.000211989 -0.000947840 6 6 -0.000505194 0.000777438 0.000283281 7 1 -0.000019117 -0.000072286 0.000018212 8 1 -0.000147322 -0.000121490 0.000160209 9 1 0.000027866 0.000093027 -0.000006879 10 1 -0.000137395 0.000096419 0.000043566 11 6 0.000100753 0.000508605 0.000605917 12 6 0.000740584 -0.001176253 0.000561574 13 6 -0.001068268 -0.002509377 0.000248188 14 6 -0.003870080 0.000871433 0.000450389 15 6 -0.004006649 0.001068745 -0.000541257 16 6 -0.001554010 0.000582581 0.000612125 17 1 0.000060514 0.000085273 0.000038882 18 1 0.000139137 -0.000130321 0.000005017 19 1 -0.000381771 0.000126978 0.000017238 20 1 -0.000059094 -0.000042366 -0.000020516 21 1 -0.000167367 0.000192212 -0.000340689 22 1 0.000030814 -0.000010065 -0.000037092 23 1 0.000022543 0.000128189 0.000067187 24 1 -0.000196004 -0.000050244 -0.000085621 25 1 0.000087939 -0.000119684 0.000028060 26 1 0.000033934 0.000085551 0.000041149 27 1 -0.000123311 0.000149222 0.000145095 28 1 -0.000284881 0.000065462 -0.000119307 29 1 0.000278410 -0.000502054 0.000843793 30 1 0.001441811 0.000635517 0.000488913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935068 RMS 0.001279833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001061 at pt 19 Maximum DWI gradient std dev = 0.009872574 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.70149 # 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 2.252392 -0.483534 1.286864 2 6 0 1.435657 -1.566865 0.493396 3 6 0 1.293309 -0.971418 -0.870559 4 6 0 0.868909 0.374933 -0.819713 5 6 0 1.986213 1.330930 -0.601040 6 6 0 2.934827 0.606428 0.415964 7 1 0 1.560086 0.015183 1.989656 8 1 0 1.982778 -2.523462 0.457659 9 1 0 2.539988 1.573044 -1.525073 10 1 0 3.395555 1.357243 1.079477 11 6 0 -2.709202 1.121060 0.459466 12 6 0 -1.248487 1.521310 0.181489 13 6 0 -0.523650 0.438523 -0.554345 14 6 0 -1.126403 -0.736151 -0.958479 15 6 0 -2.346615 -1.266832 -0.287608 16 6 0 -2.806134 -0.358200 0.863421 17 1 0 -3.133086 1.762440 1.252116 18 1 0 -1.216476 2.457779 -0.410446 19 1 0 -3.165248 -1.395105 -1.024834 20 1 0 -2.177642 -0.539451 1.756554 21 1 0 0.483937 -1.764966 1.013870 22 1 0 3.022376 -0.986777 1.894539 23 1 0 3.758105 0.137092 -0.153913 24 1 0 1.622073 2.287345 -0.188187 25 1 0 -0.726088 1.742959 1.133746 26 1 0 -3.322154 1.297655 -0.445410 27 1 0 -3.841386 -0.609474 1.154256 28 1 0 -2.128196 -2.285128 0.099245 29 1 0 -0.764607 -1.330605 -1.796417 30 1 0 1.981201 -1.317008 -1.629555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571704 0.000000 3 C 2.410881 1.495056 0.000000 4 C 2.662454 2.411646 1.412573 0.000000 5 C 2.631979 3.146127 2.419414 1.486646 0.000000 6 C 1.553126 2.641346 2.615210 2.418369 1.568143 7 H 1.105406 2.181090 3.037332 2.915425 2.936746 8 H 2.218463 1.102586 2.156008 3.357540 3.997147 9 H 3.495600 3.892659 2.908073 2.173823 1.104139 10 H 2.176762 3.568628 3.693880 3.309955 2.193417 11 C 5.279842 4.940237 4.708240 3.872452 4.818261 12 C 4.182990 4.103502 3.712307 2.607671 3.333448 13 C 3.456393 2.993029 2.321479 1.419043 2.664203 14 C 4.064682 3.059768 2.432712 2.288019 3.753527 15 C 4.923757 3.873701 3.698127 3.649400 5.061620 16 C 5.077765 4.426124 4.493123 4.108085 5.288137 17 H 5.835151 5.703800 5.618960 4.715254 5.461466 18 H 4.854404 4.903927 4.274356 2.975665 3.400490 19 H 5.960347 4.847973 4.481299 4.410162 5.843664 20 H 4.455215 3.963215 4.374451 4.093253 5.137534 21 H 2.200915 1.102682 2.199062 2.844187 3.801228 22 H 1.102450 2.194854 3.261239 3.722747 3.559960 23 H 2.174439 2.952329 2.795997 2.974444 2.182836 24 H 3.201695 3.918449 3.345633 2.150210 1.103529 25 H 3.721836 4.004762 3.932308 2.869061 3.245893 26 H 6.103194 5.632370 5.160615 4.307729 5.310752 27 H 6.096521 5.403749 5.531362 5.201201 6.388046 28 H 4.883209 3.656815 3.791180 4.111331 5.522194 29 H 4.396184 3.184371 2.285004 2.555618 4.009950 30 H 3.045279 2.206121 1.081066 2.180757 2.840677 6 7 8 9 10 6 C 0.000000 7 H 2.171633 0.000000 8 H 3.271750 2.995063 0.000000 9 H 2.204058 3.967425 4.585092 0.000000 10 H 1.102834 2.449183 4.176418 2.749954 0.000000 11 C 5.667611 4.668112 5.941146 5.629981 6.140705 12 C 4.288602 3.664146 5.184353 4.155426 4.732909 13 C 3.595936 3.315587 4.009948 3.408126 4.344374 14 C 4.492795 4.058723 3.855766 4.369878 5.383649 15 C 5.647809 4.700193 4.569264 5.785767 6.459660 16 C 5.838610 4.524567 5.271307 6.165681 6.438197 17 H 6.233385 5.061891 6.721025 6.319211 6.543482 18 H 4.619933 4.408635 5.983443 4.016985 4.970099 19 H 6.579738 5.779693 5.474773 6.450571 7.419413 20 H 5.408101 3.785838 4.788791 6.122723 5.925910 21 H 3.462349 2.297648 1.769522 4.670748 4.269662 22 H 2.175350 1.775180 2.346656 4.298736 2.509585 23 H 1.105813 3.072627 3.256433 2.329345 1.772417 24 H 2.216711 3.147945 4.867349 1.772021 2.370084 25 H 3.899899 2.990716 5.098763 4.214907 4.140008 26 H 6.353706 5.604512 6.599907 5.967095 6.888864 27 H 6.923912 5.501272 6.170046 7.257005 7.499792 28 H 5.839144 4.740096 4.133444 6.270234 6.688763 29 H 4.725732 4.642165 3.748584 4.407397 5.727324 30 H 2.965326 3.879531 2.410808 2.945431 4.060896 11 12 13 14 15 11 C 0.000000 12 C 1.539858 0.000000 13 C 2.504059 1.496418 0.000000 14 C 2.822242 2.531908 1.380759 0.000000 15 C 2.528165 3.033096 2.510496 1.490170 0.000000 16 C 1.536484 2.534532 2.802599 2.506723 1.536762 17 H 1.104237 2.180849 3.438781 3.893130 3.487948 18 H 2.184445 1.108326 2.139652 3.241858 3.894231 19 H 2.956722 3.692514 3.249860 2.143714 1.109106 20 H 2.173082 2.755157 3.005391 2.918081 2.176289 21 H 4.339660 3.807067 2.886156 2.746238 3.154997 22 H 6.273229 5.240735 4.539032 5.041319 5.802264 23 H 6.570426 5.205239 4.310990 5.026759 6.265500 24 H 4.532066 2.993925 2.855931 4.158005 5.328466 25 H 2.184984 1.108522 2.142938 3.268584 3.702053 26 H 1.107112 2.177871 2.929437 3.036598 2.748304 27 H 2.181586 3.494230 3.876208 3.442503 2.178401 28 H 3.474110 3.907636 3.228006 2.126429 1.110986 29 H 3.857605 3.504236 2.174998 1.089225 2.187080 30 H 5.684019 4.665492 3.242259 3.231864 4.531372 16 17 18 19 20 16 C 0.000000 17 H 2.180618 0.000000 18 H 3.475556 2.630781 0.000000 19 H 2.183950 3.893023 4.361181 0.000000 20 H 1.107041 2.542839 3.821403 3.073048 0.000000 21 H 3.581368 5.057886 4.769870 4.196387 3.022825 22 H 5.952297 6.772047 5.928389 6.853916 5.221047 23 H 6.661045 7.218532 5.495258 7.144155 6.272215 24 H 5.264390 4.996153 2.852334 6.097447 5.119631 25 H 2.968928 2.409986 1.770870 4.522876 2.775661 26 H 2.172826 1.770132 2.404369 2.758860 3.087638 27 H 1.104296 2.477345 4.329722 2.413050 1.770793 28 H 2.180967 4.326860 4.856561 1.769512 2.407593 29 H 3.491151 4.946734 4.059182 2.522415 3.904637 30 H 5.482045 6.628949 5.095134 5.182444 5.419069 21 22 23 24 25 21 H 0.000000 22 H 2.797289 0.000000 23 H 3.962539 2.449599 0.000000 24 H 4.377387 4.125345 3.031072 0.000000 25 H 3.712690 4.699068 4.934051 2.749131 0.000000 26 H 5.098576 7.137721 7.180665 5.048865 3.071089 27 H 4.479206 6.913870 7.747318 6.327962 3.903773 28 H 2.816087 5.606887 6.370226 5.920696 4.388802 29 H 3.105680 5.299303 5.030595 4.623009 4.246661 30 H 3.070857 3.689491 2.729344 3.898446 4.932408 26 27 28 29 30 26 H 0.000000 27 H 2.542770 0.000000 28 H 3.815563 2.618374 0.000000 29 H 3.908199 4.323548 2.522701 0.000000 30 H 6.030277 6.492513 4.562143 2.750907 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7423682 0.6605035 0.5924207 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2967802583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000156 0.000129 0.000264 Rot= 1.000000 0.000028 0.000040 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.879230494640E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.92D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.55D-03 Max=3.21D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.51D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.66D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.35D-06 Max=5.95D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.86D-07 Max=7.93D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-07 Max=2.08D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 20 RMS=2.23D-08 Max=2.90D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=3.10D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035263 -0.000210410 0.000079347 2 6 0.000324993 -0.000606097 -0.000846508 3 6 0.009657570 0.002220962 -0.000455211 4 6 0.001051156 -0.002458225 -0.001690940 5 6 -0.000634949 0.000265111 -0.000990561 6 6 -0.000613762 0.000980120 0.000384446 7 1 -0.000023848 -0.000089105 0.000021113 8 1 -0.000151701 -0.000134441 0.000174014 9 1 0.000022661 0.000105950 -0.000004921 10 1 -0.000169468 0.000118683 0.000060500 11 6 0.000170359 0.000618371 0.000707300 12 6 0.000892213 -0.001369459 0.000588068 13 6 -0.001023764 -0.002765932 0.000199304 14 6 -0.004011083 0.000595920 0.000605293 15 6 -0.004554249 0.001229545 -0.000606453 16 6 -0.001811128 0.000717720 0.000684236 17 1 0.000081388 0.000102735 0.000048414 18 1 0.000162356 -0.000143614 0.000012738 19 1 -0.000426027 0.000184452 0.000002899 20 1 -0.000075488 -0.000048889 -0.000022423 21 1 -0.000173000 0.000210367 -0.000393038 22 1 0.000039457 -0.000007367 -0.000042214 23 1 0.000031067 0.000164362 0.000086785 24 1 -0.000224083 -0.000052518 -0.000093334 25 1 0.000106598 -0.000148598 0.000030244 26 1 0.000040487 0.000106788 0.000051500 27 1 -0.000145816 0.000178783 0.000160682 28 1 -0.000375380 0.000064919 -0.000137585 29 1 0.000243550 -0.000528119 0.000849590 30 1 0.001554626 0.000697988 0.000536716 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657570 RMS 0.001391491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000886 at pt 19 Maximum DWI gradient std dev = 0.007818303 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 0.87685 # 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 2.252491 -0.483899 1.286996 2 6 0 1.436397 -1.567935 0.491857 3 6 0 1.310133 -0.967496 -0.871301 4 6 0 0.870760 0.370646 -0.822716 5 6 0 1.985030 1.331425 -0.602744 6 6 0 2.933681 0.608279 0.416722 7 1 0 1.559541 0.013192 1.990113 8 1 0 1.979890 -2.526454 0.461241 9 1 0 2.540424 1.575318 -1.525159 10 1 0 3.391774 1.359927 1.080921 11 6 0 -2.708835 1.122209 0.460749 12 6 0 -1.246829 1.518811 0.182505 13 6 0 -0.525433 0.433506 -0.554079 14 6 0 -1.133333 -0.735225 -0.957161 15 6 0 -2.354775 -1.264595 -0.288685 16 6 0 -2.809420 -0.356857 0.864629 17 1 0 -3.131197 1.764712 1.253211 18 1 0 -1.212941 2.454767 -0.410125 19 1 0 -3.174270 -1.390704 -1.024995 20 1 0 -2.179325 -0.540504 1.756128 21 1 0 0.480195 -1.760683 1.005739 22 1 0 3.023272 -0.986888 1.893636 23 1 0 3.758831 0.140801 -0.151964 24 1 0 1.617241 2.286335 -0.190100 25 1 0 -0.723741 1.739669 1.134399 26 1 0 -3.321276 1.300056 -0.444259 27 1 0 -3.844612 -0.605556 1.157636 28 1 0 -2.136779 -2.283875 0.096272 29 1 0 -0.759199 -1.342674 -1.780806 30 1 0 2.014683 -1.303038 -1.619779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572702 0.000000 3 C 2.404195 1.494881 0.000000 4 C 2.662765 2.409595 1.409267 0.000000 5 C 2.634019 3.147291 2.410943 1.487642 0.000000 6 C 1.553786 2.642615 2.603456 2.418330 1.569137 7 H 1.105284 2.181719 3.035069 2.917910 2.939674 8 H 2.219958 1.102307 2.157450 3.357366 4.001914 9 H 3.497356 3.894518 2.899492 2.175417 1.103992 10 H 2.177183 3.569716 3.682567 3.310290 2.194190 11 C 5.279870 4.941740 4.721581 3.876291 4.817380 12 C 4.180429 4.101634 3.718909 2.610160 3.331162 13 C 3.456596 2.991409 2.330824 1.423191 2.666655 14 C 4.069793 3.065383 2.455982 2.292906 3.757771 15 C 4.931446 3.882557 3.722802 3.655582 5.066740 16 C 5.081090 4.430872 4.511878 4.113407 5.290579 17 H 5.834509 5.705183 5.630623 4.718957 5.459677 18 H 4.850279 4.900480 4.276736 2.975837 3.394999 19 H 5.968027 4.857006 4.506950 4.416508 5.848646 20 H 4.456937 3.965784 4.388852 4.096786 5.139090 21 H 2.202344 1.102519 2.200278 2.835200 3.796430 22 H 1.102321 2.195626 3.252706 3.722200 3.561521 23 H 2.174836 2.954316 2.782425 2.973834 2.183382 24 H 3.203054 3.918312 3.338528 2.151116 1.103357 25 H 3.718266 4.002412 3.935508 2.871752 3.243728 26 H 6.103001 5.633572 5.174370 4.310475 5.308764 27 H 6.099689 5.409112 5.551485 5.206679 6.390270 28 H 4.891158 3.665603 3.814479 4.115376 5.527054 29 H 4.383969 3.168025 2.291308 2.551504 4.008669 30 H 3.029337 2.205356 1.081295 2.178322 2.824116 6 7 8 9 10 6 C 0.000000 7 H 2.172084 0.000000 8 H 3.276927 2.993984 0.000000 9 H 2.204703 3.969824 4.591788 0.000000 10 H 1.102717 2.448960 4.181074 2.750063 0.000000 11 C 5.666044 4.667752 5.941118 5.630619 6.136657 12 C 4.284926 3.661973 5.182044 4.154829 4.727477 13 C 3.597009 3.316126 4.008601 3.412655 4.344651 14 C 4.498129 4.061788 3.861674 4.376954 5.387025 15 C 5.654470 4.706116 4.576462 5.792836 6.464268 16 C 5.840832 4.526750 5.273268 6.169702 6.438085 17 H 6.230554 5.061015 6.720456 6.318425 6.537789 18 H 4.613857 4.405575 5.980470 4.013039 4.962388 19 H 6.586468 5.785393 5.483083 6.457955 7.423867 20 H 5.408932 3.786878 4.787463 6.125323 5.924921 21 H 3.461000 2.297958 1.769737 4.666787 4.268625 22 H 2.175743 1.775380 2.347481 4.299558 2.510745 23 H 1.105807 3.072727 3.264184 2.329811 1.772288 24 H 2.217458 3.150212 4.870184 1.772060 2.371222 25 H 3.895105 2.987699 5.095348 4.213673 4.133344 26 H 6.351719 5.603977 6.600338 5.966879 6.884388 27 H 6.925866 5.502794 6.172491 7.261012 7.498953 28 H 5.846093 4.746149 4.139929 6.276834 6.694156 29 H 4.719398 4.629768 3.732388 4.412204 5.720500 30 H 2.940242 3.869229 2.414249 2.927506 4.035039 11 12 13 14 15 11 C 0.000000 12 C 1.540187 0.000000 13 C 2.504283 1.496949 0.000000 14 C 2.818286 2.528319 1.377661 0.000000 15 C 2.526626 3.032641 2.510074 1.489635 0.000000 16 C 1.536513 2.534780 2.802499 2.504265 1.536497 17 H 1.104172 2.181220 3.439246 3.889330 3.486685 18 H 2.184453 1.108320 2.139833 3.237536 3.892581 19 H 2.956145 3.693015 3.250514 2.144686 1.108886 20 H 2.173247 2.754381 3.003517 2.914439 2.176317 21 H 4.333358 3.796763 2.873811 2.740076 3.155740 22 H 6.273636 5.238345 4.538958 5.046558 5.810597 23 H 6.570333 5.202635 4.313037 5.034782 6.274552 24 H 4.527000 2.988448 2.855960 4.157387 5.328765 25 H 2.185329 1.108378 2.143910 3.266113 3.702843 26 H 1.107137 2.178076 2.929113 3.031918 2.745134 27 H 2.181928 3.494609 3.876412 3.440961 2.178484 28 H 3.472967 3.906388 3.225454 2.124839 1.111147 29 H 3.860219 3.504350 2.171249 1.089661 2.185951 30 H 5.702809 4.674240 3.256300 3.266723 4.567871 16 17 18 19 20 16 C 0.000000 17 H 2.180732 0.000000 18 H 3.475482 2.631078 0.000000 19 H 2.184635 3.892136 4.360335 0.000000 20 H 1.107031 2.544210 3.820759 3.073663 0.000000 21 H 3.579414 5.052901 4.758299 4.197128 3.020756 22 H 5.956181 6.771922 5.924340 6.862289 5.223522 23 H 6.665061 7.216930 5.489955 7.153711 6.274287 24 H 5.262532 4.990280 2.843714 6.097232 5.117884 25 H 2.969555 2.410516 1.770943 4.524081 2.775691 26 H 2.172682 1.770152 2.404079 2.756638 3.087623 27 H 1.104232 2.477148 4.330028 2.414476 1.770765 28 H 2.180875 4.326480 4.854343 1.769572 2.407546 29 H 3.489063 4.948482 4.062660 2.531033 3.894886 30 H 5.508130 6.644188 5.099207 5.223666 5.437638 21 22 23 24 25 21 H 0.000000 22 H 2.802564 0.000000 23 H 3.963000 2.448919 0.000000 24 H 4.370499 4.127089 3.031696 0.000000 25 H 3.703847 4.695813 4.929965 2.744693 0.000000 26 H 5.091345 7.137867 7.180335 5.042448 3.071255 27 H 4.478990 6.917727 7.751416 6.325446 3.903903 28 H 2.819470 5.615943 6.379568 5.921274 4.388997 29 H 3.078257 5.285376 5.026571 4.620337 4.242702 30 H 3.075295 3.668963 2.698371 3.884010 4.933815 26 27 28 29 30 26 H 0.000000 27 H 2.543876 0.000000 28 H 3.813105 2.619150 0.000000 29 H 3.915944 4.324068 2.511376 0.000000 30 H 6.052305 6.521645 4.597989 2.778834 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7439332 0.6592327 0.5916037 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2309629209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000121 0.000161 0.000259 Rot= 1.000000 0.000018 0.000040 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871348860269E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.90D-03 Max=1.08D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.52D-03 Max=3.15D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.42D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.30D-06 Max=6.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.02D-07 Max=8.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.39D-07 Max=2.18D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.15D-08 Max=2.61D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.72D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069682 -0.000220333 0.000076037 2 6 0.000561135 -0.000633056 -0.000986119 3 6 0.009932063 0.002242758 -0.000465681 4 6 0.001049856 -0.002519796 -0.001803638 5 6 -0.000742226 0.000317187 -0.000975779 6 6 -0.000715070 0.001182764 0.000496707 7 1 -0.000027995 -0.000104670 0.000023592 8 1 -0.000143084 -0.000139639 0.000176502 9 1 0.000014767 0.000115569 -0.000001257 10 1 -0.000200480 0.000140283 0.000078935 11 6 0.000255934 0.000720328 0.000787557 12 6 0.001034874 -0.001534996 0.000582901 13 6 -0.000915489 -0.002937025 0.000129047 14 6 -0.003957024 0.000231222 0.000752546 15 6 -0.004941229 0.001360960 -0.000654051 16 6 -0.002013604 0.000844683 0.000724727 17 1 0.000103836 0.000118006 0.000057617 18 1 0.000182938 -0.000152884 0.000020491 19 1 -0.000452906 0.000246188 -0.000015776 20 1 -0.000092111 -0.000053820 -0.000023303 21 1 -0.000164627 0.000215296 -0.000429703 22 1 0.000048343 -0.000002937 -0.000046024 23 1 0.000039766 0.000201152 0.000106798 24 1 -0.000245734 -0.000052057 -0.000096790 25 1 0.000123975 -0.000175879 0.000030651 26 1 0.000046630 0.000127749 0.000061504 27 1 -0.000164618 0.000204768 0.000167994 28 1 -0.000464355 0.000061135 -0.000153337 29 1 0.000190695 -0.000530386 0.000818678 30 1 0.001586059 0.000727430 0.000559175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009932063 RMS 0.001447198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000727 at pt 33 Maximum DWI gradient std dev = 0.006584903 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.05220 # 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 2.252653 -0.484261 1.287117 2 6 0 1.437542 -1.569010 0.490129 3 6 0 1.326744 -0.963705 -0.872041 4 6 0 0.872539 0.366417 -0.825798 5 6 0 1.983696 1.331996 -0.604348 6 6 0 2.932395 0.610431 0.417659 7 1 0 1.558928 0.010949 1.990610 8 1 0 1.977361 -2.529419 0.464694 9 1 0 2.540674 1.577709 -1.525154 10 1 0 3.387468 1.362987 1.082719 11 6 0 -2.708321 1.123499 0.462122 12 6 0 -1.244972 1.516106 0.183469 13 6 0 -0.526954 0.428377 -0.553942 14 6 0 -1.139893 -0.735002 -0.955662 15 6 0 -2.363296 -1.262205 -0.289810 16 6 0 -2.812932 -0.355337 0.865855 17 1 0 -3.128889 1.767222 1.254465 18 1 0 -1.209088 2.451661 -0.409663 19 1 0 -3.183500 -1.385149 -1.025560 20 1 0 -2.181301 -0.541620 1.755706 21 1 0 0.476804 -1.756518 0.997191 22 1 0 3.024330 -0.986894 1.892687 23 1 0 3.759721 0.145165 -0.149660 24 1 0 1.612125 2.285379 -0.192007 25 1 0 -0.721103 1.735922 1.135030 26 1 0 -3.320297 1.302822 -0.442940 27 1 0 -3.848115 -0.601237 1.161014 28 1 0 -2.146905 -2.282751 0.093069 29 1 0 -0.755183 -1.354180 -1.766085 30 1 0 2.047423 -1.289039 -1.609946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573619 0.000000 3 C 2.397736 1.494717 0.000000 4 C 2.663227 2.407649 1.406295 0.000000 5 C 2.636051 3.148333 2.402809 1.488641 0.000000 6 C 1.554464 2.643823 2.592170 2.418416 1.570090 7 H 1.105165 2.182304 3.032925 2.920556 2.942686 8 H 2.221449 1.102014 2.159079 3.357360 4.006671 9 H 3.499078 3.896166 2.891188 2.176925 1.103850 10 H 2.177593 3.570712 3.671671 3.310658 2.194933 11 C 5.279845 4.943538 4.734782 3.880008 4.816207 12 C 4.177666 4.099740 3.725224 2.612328 3.328491 13 C 3.456678 2.989797 2.339930 1.426998 2.668788 14 C 4.074591 3.070676 2.478628 2.297797 3.762009 15 C 4.939522 3.892146 3.747598 3.662010 5.071997 16 C 5.084706 4.436294 4.530708 4.118897 5.293036 17 H 5.833630 5.706746 5.642044 4.722412 5.457393 18 H 4.845859 4.896945 4.278897 2.975664 3.389014 19 H 5.975938 4.866739 4.532492 4.422595 5.853223 20 H 4.459015 3.969035 4.403361 4.100565 5.140767 21 H 2.203709 1.102401 2.201131 2.826084 3.791381 22 H 1.102198 2.196344 3.244389 3.721803 3.563054 23 H 2.175261 2.956390 2.769622 2.973540 2.183936 24 H 3.204527 3.918177 3.331732 2.151998 1.103190 25 H 3.714238 3.999777 3.938273 2.874036 3.241069 26 H 6.102830 5.635163 5.188088 4.313155 5.306528 27 H 6.103192 5.415242 5.571702 5.212327 6.392489 28 H 4.900655 3.676322 3.838952 4.120612 5.533050 29 H 4.373314 3.153521 2.299175 2.548347 4.008321 30 H 3.013762 2.204689 1.081537 2.176184 2.808045 6 7 8 9 10 6 C 0.000000 7 H 2.172548 0.000000 8 H 3.282218 2.992820 0.000000 9 H 2.205356 3.972300 4.598404 0.000000 10 H 1.102604 2.448639 4.185831 2.750303 0.000000 11 C 5.664176 4.667275 5.941332 5.630943 6.131976 12 C 4.280828 3.659661 5.179652 4.153831 4.721398 13 C 3.597811 3.316610 4.007214 3.416806 4.344520 14 C 4.503302 4.064554 3.867119 4.384008 5.390134 15 C 5.661415 4.712226 4.584365 5.800010 6.468907 16 C 5.843147 4.529062 5.275838 6.173710 6.437750 17 H 6.227164 5.059846 6.720018 6.317132 6.531142 18 H 4.607219 4.402306 5.977383 4.008594 4.953861 19 H 6.593132 5.791114 5.492240 6.464851 7.427969 20 H 5.409942 3.788117 4.786703 6.128022 5.923819 21 H 3.459513 2.298220 1.769914 4.662495 4.267387 22 H 2.176145 1.775579 2.348338 4.300320 2.511943 23 H 1.105800 3.072826 3.272252 2.330289 1.772123 24 H 2.218165 3.152727 4.873082 1.772084 2.372251 25 H 3.889652 2.984307 5.091579 4.211983 4.125793 26 H 6.349503 5.603386 6.601139 5.966384 6.879343 27 H 6.927917 5.504464 6.175671 7.264980 7.497864 28 H 5.854498 4.753411 4.148315 6.284520 6.700753 29 H 4.714516 4.618598 3.718112 4.417771 5.714913 30 H 2.915878 3.859093 2.418177 2.910109 4.009914 11 12 13 14 15 11 C 0.000000 12 C 1.540512 0.000000 13 C 2.504784 1.497492 0.000000 14 C 2.814978 2.525104 1.374963 0.000000 15 C 2.525080 3.032104 2.509977 1.489301 0.000000 16 C 1.536522 2.535044 2.802807 2.502225 1.536276 17 H 1.104113 2.181567 3.439900 3.886115 3.485448 18 H 2.184427 1.108312 2.140047 3.233840 3.890933 19 H 2.955048 3.692821 3.250929 2.145672 1.108684 20 H 2.173414 2.753702 3.002038 2.910917 2.176350 21 H 4.327334 3.786387 2.861348 2.733283 3.157037 22 H 6.274039 5.235779 4.538789 5.051464 5.819416 23 H 6.570159 5.199752 4.315002 5.042871 6.284240 24 H 4.521516 2.982578 2.855716 4.156858 5.329061 25 H 2.185613 1.108254 2.144760 3.263716 3.703476 26 H 1.107162 2.178268 2.929119 3.028163 2.742018 27 H 2.182268 3.495009 3.877021 3.439866 2.178637 28 H 3.471876 3.905505 3.223829 2.123543 1.111276 29 H 3.862452 3.504168 2.167691 1.090031 2.184919 30 H 5.721092 4.682419 3.269874 3.300610 4.604119 16 17 18 19 20 16 C 0.000000 17 H 2.180849 0.000000 18 H 3.475413 2.631239 0.000000 19 H 2.185242 3.890879 4.358755 0.000000 20 H 1.107020 2.545567 3.820176 3.074311 0.000000 21 H 3.578118 5.048164 4.746603 4.198484 3.019412 22 H 5.960443 6.771602 5.919992 6.871094 5.226436 23 H 6.669449 7.214956 5.484213 7.163616 6.276770 24 H 5.260569 4.983773 2.834478 6.096361 5.116209 25 H 2.970113 2.410950 1.771014 4.524670 2.775718 26 H 2.172522 1.770166 2.403776 2.753788 3.087607 27 H 1.104169 2.477017 4.330320 2.416059 1.770729 28 H 2.180760 4.326131 4.852514 1.769619 2.407713 29 H 3.486993 4.949883 4.065751 2.538909 3.885495 30 H 5.533935 6.658813 5.102781 5.264342 5.456038 21 22 23 24 25 21 H 0.000000 22 H 2.807868 0.000000 23 H 3.963484 2.448170 0.000000 24 H 4.363494 4.128928 3.032240 0.000000 25 H 3.694742 4.692125 4.925314 2.739869 0.000000 26 H 5.084438 7.138084 7.180031 5.035591 3.071380 27 H 4.479558 6.922036 7.755911 6.322772 3.903997 28 H 2.824572 5.626681 6.390768 5.922785 4.389570 29 H 3.052108 5.273161 5.024463 4.618253 4.238674 30 H 3.079373 3.648846 2.668585 3.869948 4.934573 26 27 28 29 30 26 H 0.000000 27 H 2.544936 0.000000 28 H 3.810575 2.619564 0.000000 29 H 3.923031 4.324472 2.501116 0.000000 30 H 6.073883 6.550470 4.634663 2.807708 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7454128 0.6579504 0.5907697 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1606506412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000087 0.000193 0.000251 Rot= 1.000000 0.000008 0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.863293027579E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.48D-03 Max=3.09D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.34D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.32D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.24D-06 Max=5.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.18D-07 Max=8.77D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.39D-07 Max=2.09D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 19 RMS=2.04D-08 Max=2.42D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.38D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112024 -0.000216000 0.000068989 2 6 0.000817555 -0.000639996 -0.001106098 3 6 0.009848655 0.002177797 -0.000473124 4 6 0.001020323 -0.002507434 -0.001860903 5 6 -0.000844545 0.000367225 -0.000916987 6 6 -0.000809766 0.001382695 0.000617734 7 1 -0.000031445 -0.000118753 0.000025760 8 1 -0.000122168 -0.000137842 0.000168395 9 1 0.000005385 0.000122488 0.000003988 10 1 -0.000230353 0.000161155 0.000098163 11 6 0.000354890 0.000814287 0.000847559 12 6 0.001169058 -0.001675891 0.000554530 13 6 -0.000772322 -0.003049164 0.000049835 14 6 -0.003772598 -0.000170769 0.000888885 15 6 -0.005186189 0.001468848 -0.000689821 16 6 -0.002163220 0.000961613 0.000735301 17 1 0.000127213 0.000130911 0.000066401 18 1 0.000201565 -0.000159447 0.000027345 19 1 -0.000464748 0.000308598 -0.000037028 20 1 -0.000108514 -0.000057301 -0.000023391 21 1 -0.000144275 0.000207304 -0.000450329 22 1 0.000057296 0.000002989 -0.000048773 23 1 0.000047985 0.000237786 0.000126712 24 1 -0.000262296 -0.000049606 -0.000096876 25 1 0.000140127 -0.000200775 0.000029579 26 1 0.000052528 0.000148218 0.000070950 27 1 -0.000179765 0.000227133 0.000167708 28 1 -0.000547314 0.000055888 -0.000167282 29 1 0.000132205 -0.000519540 0.000765531 30 1 0.001552707 0.000727580 0.000557249 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848655 RMS 0.001460861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000582 at pt 33 Maximum DWI gradient std dev = 0.005813916 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 1.22755 # 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 2.252890 -0.484606 1.287224 2 6 0 1.439134 -1.570089 0.488207 3 6 0 1.343030 -0.960078 -0.872802 4 6 0 0.874250 0.362243 -0.828947 5 6 0 1.982189 1.332652 -0.605829 6 6 0 2.930948 0.612924 0.418809 7 1 0 1.558247 0.008435 1.991156 8 1 0 1.975350 -2.532293 0.467907 9 1 0 2.540727 1.580226 -1.525032 10 1 0 3.382565 1.366477 1.084919 11 6 0 -2.707629 1.124945 0.463586 12 6 0 -1.242889 1.513174 0.184373 13 6 0 -0.528214 0.423091 -0.553935 14 6 0 -1.146078 -0.735487 -0.953963 15 6 0 -2.372157 -1.259643 -0.290992 16 6 0 -2.816669 -0.353624 0.867081 17 1 0 -3.126104 1.769979 1.255899 18 1 0 -1.204862 2.448430 -0.409076 19 1 0 -3.192894 -1.378346 -1.026579 20 1 0 -2.183606 -0.542798 1.755288 21 1 0 0.473903 -1.752613 0.988333 22 1 0 3.025573 -0.986769 1.891690 23 1 0 3.760783 0.150267 -0.146958 24 1 0 1.606695 2.284486 -0.193897 25 1 0 -0.718139 1.731687 1.135628 26 1 0 -3.319199 1.306002 -0.441437 27 1 0 -3.851904 -0.596490 1.164332 28 1 0 -2.158637 -2.281751 0.089596 29 1 0 -0.752440 -1.365262 -1.752250 30 1 0 2.079081 -1.275198 -1.600254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574452 0.000000 3 C 2.391575 1.494555 0.000000 4 C 2.663829 2.405804 1.403642 0.000000 5 C 2.638059 3.149242 2.395080 1.489632 0.000000 6 C 1.555146 2.644971 2.581487 2.418624 1.570998 7 H 1.105052 2.182838 3.030939 2.923357 2.945779 8 H 2.222911 1.101715 2.160831 3.357468 4.011329 9 H 3.500738 3.897579 2.883232 2.178340 1.103717 10 H 2.177981 3.571611 3.661316 3.311044 2.195638 11 C 5.279753 4.945651 4.747746 3.883583 4.814684 12 C 4.174671 4.097814 3.731163 2.614142 3.325378 13 C 3.456634 2.988191 2.348699 1.430468 2.670602 14 C 4.079075 3.075669 2.500538 2.302687 3.766225 15 C 4.947981 3.902496 3.772382 3.668661 5.077347 16 C 5.088625 4.442431 4.549514 4.124543 5.295472 17 H 5.832470 5.708485 5.653118 4.725583 5.454534 18 H 4.841094 4.893294 4.280739 2.975093 3.382450 19 H 5.984064 4.877195 4.557763 4.428360 5.857305 20 H 4.461498 3.973042 4.417934 4.104613 5.142570 21 H 2.204989 1.102322 2.201663 2.816985 3.786178 22 H 1.102082 2.197001 3.236368 3.721544 3.564543 23 H 2.175703 2.958566 2.757761 2.973569 2.184489 24 H 3.206113 3.918047 3.325301 2.152855 1.103029 25 H 3.709710 3.996837 3.940534 2.875872 3.237851 26 H 6.102682 5.637187 5.201690 4.315769 5.304004 27 H 6.107056 5.422189 5.591910 5.218129 6.394662 28 H 4.911784 3.689080 3.864545 4.127085 5.540214 29 H 4.364169 3.140796 2.308376 2.546150 4.008892 30 H 2.998796 2.204124 1.081784 2.174337 2.792695 6 7 8 9 10 6 C 0.000000 7 H 2.173014 0.000000 8 H 3.287548 2.991582 0.000000 9 H 2.206006 3.974843 4.604810 0.000000 10 H 1.102498 2.448200 4.190629 2.750676 0.000000 11 C 5.661954 4.666666 5.941860 5.630908 6.126570 12 C 4.276251 3.657194 5.177186 4.152387 4.714587 13 C 3.598342 3.317039 4.005782 3.420583 4.343962 14 C 4.508310 4.067005 3.872150 4.391034 5.392949 15 C 5.668620 4.718507 4.593080 5.807249 6.473521 16 C 5.845533 4.531503 5.279146 6.177675 6.437134 17 H 6.223132 5.058338 6.719770 6.315264 6.523405 18 H 4.599935 4.398803 5.974149 4.003571 4.944404 19 H 6.599678 5.796829 5.502347 6.471168 7.431631 20 H 5.411148 3.789585 4.786685 6.130828 5.922582 21 H 3.457918 2.298423 1.770053 4.657959 4.265955 22 H 2.176546 1.775773 2.349207 4.300991 2.513184 23 H 1.105790 3.072917 3.280543 2.330752 1.771931 24 H 2.218823 3.155506 4.875988 1.772094 2.373147 25 H 3.883464 2.980514 5.087461 4.209782 4.117247 26 H 6.347024 5.602738 6.602399 5.965578 6.873650 27 H 6.930048 5.506297 6.179744 7.268873 7.496472 28 H 5.864419 4.761944 4.158814 6.293323 6.708589 29 H 4.711057 4.608623 3.705657 4.424079 5.710533 30 H 2.892628 3.849313 2.422466 2.893479 3.985934 11 12 13 14 15 11 C 0.000000 12 C 1.540826 0.000000 13 C 2.505554 1.498046 0.000000 14 C 2.812311 2.522233 1.372619 0.000000 15 C 2.523527 3.031457 2.510151 1.489140 0.000000 16 C 1.536510 2.535312 2.803497 2.500578 1.536097 17 H 1.104061 2.181883 3.440732 3.883471 3.484238 18 H 2.184366 1.108301 2.140289 3.230741 3.889258 19 H 2.953395 3.691858 3.251014 2.146624 1.108507 20 H 2.173583 2.753133 3.000962 2.907513 2.176392 21 H 4.321787 3.776121 2.848950 2.726059 3.159074 22 H 6.274426 5.233012 4.538522 5.056042 5.828727 23 H 6.569865 5.196541 4.316892 5.051050 6.294565 24 H 4.515552 2.976263 2.855215 4.156405 5.329310 25 H 2.185829 1.108150 2.145488 3.261361 3.703928 26 H 1.107188 2.178445 2.929469 3.025362 2.738988 27 H 2.182602 3.495420 3.878003 3.439184 2.178851 28 H 3.470856 3.905002 3.223133 2.122552 1.111371 29 H 3.864431 3.503776 2.164357 1.090335 2.184014 30 H 5.738703 4.689925 3.282827 3.333261 4.639820 16 17 18 19 20 16 C 0.000000 17 H 2.180967 0.000000 18 H 3.475341 2.631274 0.000000 19 H 2.185761 3.889231 4.356351 0.000000 20 H 1.107008 2.546886 3.819666 3.074994 0.000000 21 H 3.577671 5.043837 4.734952 4.200636 3.018977 22 H 5.965106 6.771042 5.915294 6.880331 5.229843 23 H 6.674208 7.212537 5.477946 7.173842 6.279700 24 H 5.258464 4.976546 2.824542 6.094732 5.114610 25 H 2.970600 2.411271 1.771082 4.524584 2.775761 26 H 2.172352 1.770172 2.403458 2.750286 3.087593 27 H 1.104109 2.476963 4.330587 2.417786 1.770687 28 H 2.180634 4.325826 4.851080 1.769654 2.408135 29 H 3.485018 4.951058 4.068544 2.546092 3.876533 30 H 5.559263 6.672680 5.105741 5.304098 5.474173 21 22 23 24 25 21 H 0.000000 22 H 2.813111 0.000000 23 H 3.964016 2.447340 0.000000 24 H 4.356497 4.130860 3.032687 0.000000 25 H 3.685513 4.687965 4.920027 2.734607 0.000000 26 H 5.078089 7.138376 7.179735 5.028235 3.071459 27 H 4.481094 6.926836 7.760808 6.319899 3.904064 28 H 2.831604 5.639198 6.403921 5.925253 4.390548 29 H 3.027335 5.262598 5.024238 4.616778 4.234633 30 H 3.083068 3.629423 2.640481 3.856467 4.934658 26 27 28 29 30 26 H 0.000000 27 H 2.545927 0.000000 28 H 3.808002 2.619603 0.000000 29 H 3.929649 4.324829 2.491936 0.000000 30 H 6.094824 6.578766 4.671937 2.837027 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467995 0.6566648 0.5899249 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0864925830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000053 0.000224 0.000241 Rot= 1.000000 -0.000003 0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.855262561509E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.88D-03 Max=1.07D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.45D-03 Max=3.03D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.27D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.16D-06 Max=5.84D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.25D-07 Max=9.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 75 RMS=1.35D-07 Max=1.91D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=1.93D-08 Max=2.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.16D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159775 -0.000197803 0.000059121 2 6 0.001080855 -0.000633768 -0.001203948 3 6 0.009493940 0.002047240 -0.000485056 4 6 0.000974254 -0.002446257 -0.001870935 5 6 -0.000942097 0.000413782 -0.000827384 6 6 -0.000898946 0.001576509 0.000743696 7 1 -0.000034168 -0.000131180 0.000027651 8 1 -0.000090358 -0.000130276 0.000151331 9 1 -0.000004601 0.000127212 0.000010495 10 1 -0.000258887 0.000181071 0.000117378 11 6 0.000463868 0.000900086 0.000888968 12 6 0.001294442 -0.001792973 0.000510907 13 6 -0.000616607 -0.003120316 -0.000026904 14 6 -0.003509741 -0.000571284 0.001010875 15 6 -0.005310294 0.001557208 -0.000718860 16 6 -0.002263516 0.001067021 0.000718527 17 1 0.000150796 0.000141324 0.000074653 18 1 0.000218567 -0.000164166 0.000032740 19 1 -0.000464047 0.000368256 -0.000059104 20 1 -0.000124219 -0.000059522 -0.000023015 21 1 -0.000114606 0.000187571 -0.000455861 22 1 0.000066126 0.000010165 -0.000050666 23 1 0.000055069 0.000273400 0.000146029 24 1 -0.000274999 -0.000045856 -0.000094545 25 1 0.000154915 -0.000222587 0.000027351 26 1 0.000058369 0.000167923 0.000079643 27 1 -0.000191389 0.000245968 0.000160851 28 1 -0.000620687 0.000050790 -0.000179816 29 1 0.000076499 -0.000502986 0.000702313 30 1 0.001471686 0.000703446 0.000533566 ------------------------------------------------------------------- Cartesian Forces: Max 0.009493940 RMS 0.001444682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 33 Maximum DWI gradient std dev = 0.005205565 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 1.40289 # 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 2.253217 -0.484917 1.287315 2 6 0 1.441214 -1.571173 0.486093 3 6 0 1.358868 -0.956656 -0.873610 4 6 0 0.875901 0.358119 -0.832144 5 6 0 1.980488 1.333398 -0.607169 6 6 0 2.929321 0.615795 0.420200 7 1 0 1.557498 0.005636 1.991756 8 1 0 1.974034 -2.535014 0.470765 9 1 0 2.540574 1.582873 -1.524765 10 1 0 3.376999 1.370447 1.087561 11 6 0 -2.706730 1.126563 0.465137 12 6 0 -1.240554 1.510000 0.185212 13 6 0 -0.529220 0.417614 -0.554047 14 6 0 -1.151889 -0.736674 -0.952055 15 6 0 -2.381329 -1.256889 -0.292246 16 6 0 -2.820616 -0.351703 0.868282 17 1 0 -3.122785 1.772986 1.257530 18 1 0 -1.200216 2.445052 -0.408383 19 1 0 -3.202393 -1.370238 -1.028090 20 1 0 -2.186265 -0.544036 1.754874 21 1 0 0.471626 -1.749130 0.979294 22 1 0 3.027022 -0.986486 1.890642 23 1 0 3.762013 0.156180 -0.143825 24 1 0 1.600919 2.283664 -0.195761 25 1 0 -0.714820 1.726953 1.136185 26 1 0 -3.317963 1.309643 -0.439738 27 1 0 -3.855981 -0.591296 1.167522 28 1 0 -2.171989 -2.280861 0.085823 29 1 0 -0.750818 -1.376063 -1.739253 30 1 0 2.109325 -1.261710 -1.590921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575201 0.000000 3 C 2.385791 1.494391 0.000000 4 C 2.664548 2.404057 1.401288 0.000000 5 C 2.640023 3.150011 2.387833 1.490602 0.000000 6 C 1.555819 2.646060 2.571550 2.418945 1.571854 7 H 1.104945 2.183316 3.029155 2.926299 2.948946 8 H 2.224319 1.101418 2.162635 3.357631 4.015793 9 H 3.502302 3.898736 2.875698 2.179652 1.103592 10 H 2.178340 3.572416 3.651637 3.311430 2.196298 11 C 5.279576 4.948096 4.760371 3.886990 4.812757 12 C 4.171422 4.095856 3.736642 2.615574 3.321772 13 C 3.456463 2.986599 2.357035 1.433612 2.672100 14 C 4.083247 3.080396 2.521596 2.307571 3.770402 15 C 4.956811 3.913620 3.796999 3.675499 5.082737 16 C 5.092850 4.449311 4.568177 4.130319 5.297841 17 H 5.830987 5.710394 5.663737 4.728433 5.451031 18 H 4.835939 4.889509 4.282167 2.974075 3.375229 19 H 5.992376 4.888375 4.582577 4.433745 5.860808 20 H 4.464427 3.977866 4.432511 4.108942 5.144496 21 H 2.206168 1.102278 2.201924 2.808067 3.780940 22 H 1.101976 2.197591 3.228734 3.721404 3.565972 23 H 2.176151 2.960853 2.747016 2.973921 2.185031 24 H 3.207810 3.917933 3.319298 2.153685 1.102876 25 H 3.704653 3.993587 3.942235 2.877225 3.234016 26 H 6.102556 5.639682 5.215083 4.318318 5.301148 27 H 6.111298 5.429988 5.611983 5.224056 6.396745 28 H 4.924575 3.703931 3.891141 4.134793 5.548528 29 H 4.356430 3.129734 2.318623 2.544887 4.010339 30 H 2.984687 2.203662 1.082026 2.172769 2.778300 6 7 8 9 10 6 C 0.000000 7 H 2.173472 0.000000 8 H 3.292830 2.990287 0.000000 9 H 2.206638 3.977441 4.610868 0.000000 10 H 1.102400 2.447624 4.195399 2.751177 0.000000 11 C 5.659326 4.665907 5.942788 5.630464 6.120348 12 C 4.271145 3.654560 5.174675 4.150453 4.706964 13 C 3.598603 3.317414 4.004314 3.423998 4.342962 14 C 4.513151 4.069130 3.876834 4.398020 5.395444 15 C 5.676049 4.724933 4.602715 5.814507 6.478049 16 C 5.847958 4.534068 5.283327 6.181555 6.436173 17 H 6.218376 5.056448 6.719779 6.312761 6.514455 18 H 4.591928 4.395043 5.970747 3.997896 4.933916 19 H 6.606042 5.802504 5.513499 6.476822 7.434765 20 H 5.412558 3.791308 4.787590 6.133742 5.921188 21 H 3.456258 2.298564 1.770155 4.653289 4.264349 22 H 2.176936 1.775959 2.350058 4.301540 2.514470 23 H 1.105778 3.072988 3.288938 2.331172 1.771719 24 H 2.219425 3.158564 4.878845 1.772092 2.373887 25 H 3.876477 2.976301 5.083019 4.207019 4.107609 26 H 6.344247 5.602027 6.604213 5.964427 6.867230 27 H 6.932235 5.508307 6.184868 7.272643 7.494720 28 H 5.875865 4.771763 4.171604 6.303228 6.717648 29 H 4.708945 4.599765 3.694884 4.431091 5.707282 30 H 2.870893 3.840085 2.426965 2.877847 3.963523 11 12 13 14 15 11 C 0.000000 12 C 1.541121 0.000000 13 C 2.506570 1.498602 0.000000 14 C 2.810269 2.519679 1.370586 0.000000 15 C 2.521975 3.030679 2.510539 1.489126 0.000000 16 C 1.536479 2.535571 2.804526 2.499296 1.535956 17 H 1.104016 2.182160 3.441718 3.881377 3.483060 18 H 2.184270 1.108289 2.140551 3.228203 3.887529 19 H 2.951173 3.690079 3.250689 2.147499 1.108359 20 H 2.173754 2.752685 3.000281 2.904223 2.176445 21 H 4.316933 3.766172 2.836830 2.718635 3.162036 22 H 6.274787 5.230023 4.538157 5.060300 5.838526 23 H 6.569407 5.192954 4.318717 5.059334 6.305509 24 H 4.509048 2.969456 2.854472 4.156005 5.329459 25 H 2.185973 1.108068 2.146090 3.259024 3.704185 26 H 1.107213 2.178608 2.930165 3.023534 2.736078 27 H 2.182925 3.495831 3.879309 3.438874 2.179113 28 H 3.469923 3.904879 3.223335 2.121864 1.111431 29 H 3.866272 3.503251 2.161271 1.090576 2.183254 30 H 5.755485 4.696671 3.295020 3.364421 4.674672 16 17 18 19 20 16 C 0.000000 17 H 2.181083 0.000000 18 H 3.475257 2.631200 0.000000 19 H 2.186182 3.887191 4.353066 0.000000 20 H 1.106996 2.548139 3.819244 3.075714 0.000000 21 H 3.578265 5.040090 4.723543 4.203756 3.019629 22 H 5.970180 6.770203 5.910204 6.889984 5.233790 23 H 6.679320 7.209598 5.471073 7.184346 6.283102 24 H 5.256170 4.968524 2.813825 6.092256 5.113084 25 H 2.971020 2.411459 1.771149 4.523792 2.775845 26 H 2.172174 1.770170 2.403120 2.746138 3.087586 27 H 1.104051 2.476996 4.330816 2.419636 1.770640 28 H 2.180507 4.325574 4.850035 1.769681 2.408838 29 H 3.483191 4.952115 4.071129 2.552647 3.868036 30 H 5.583916 6.685659 5.107988 5.342556 5.491949 21 22 23 24 25 21 H 0.000000 22 H 2.818196 0.000000 23 H 3.964625 2.446416 0.000000 24 H 4.349653 4.132884 3.033020 0.000000 25 H 3.676332 4.683305 4.914040 2.728857 0.000000 26 H 5.072546 7.138747 7.179422 5.020323 3.071487 27 H 4.483769 6.932158 7.766092 6.316779 3.904119 28 H 2.840727 5.653538 6.419056 5.928661 4.391944 29 H 3.004005 5.253569 5.025814 4.615911 4.230620 30 H 3.086365 3.610984 2.614551 3.843777 4.934067 26 27 28 29 30 26 H 0.000000 27 H 2.546825 0.000000 28 H 3.805416 2.619262 0.000000 29 H 3.935986 4.325186 2.483805 0.000000 30 H 6.114943 6.606311 4.709542 2.866269 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7480836 0.6553864 0.5890767 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0092756561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000021 0.000253 0.000229 Rot= 1.000000 -0.000014 0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.847392164646E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.87D-03 Max=1.06D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.43D-03 Max=2.97D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.07D-06 Max=5.68D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.22D-07 Max=9.39D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.29D-07 Max=1.70D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 16 RMS=1.81D-08 Max=2.18D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.07D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209769 -0.000167343 0.000047301 2 6 0.001340442 -0.000620778 -0.001278912 3 6 0.008948501 0.001869355 -0.000506573 4 6 0.000919179 -0.002356558 -0.001841014 5 6 -0.001035216 0.000455156 -0.000719246 6 6 -0.000983883 0.001760095 0.000869534 7 1 -0.000036264 -0.000141904 0.000029212 8 1 -0.000049713 -0.000118462 0.000127609 9 1 -0.000014654 0.000130062 0.000017790 10 1 -0.000285836 0.000199690 0.000135737 11 6 0.000578857 0.000977586 0.000913980 12 6 0.001409846 -0.001885563 0.000459162 13 6 -0.000464003 -0.003161430 -0.000091775 14 6 -0.003208069 -0.000943662 0.001115934 15 6 -0.005335350 0.001628480 -0.000745102 16 6 -0.002319530 0.001159860 0.000677667 17 1 0.000173781 0.000149198 0.000082263 18 1 0.000233986 -0.000167508 0.000036428 19 1 -0.000453261 0.000422200 -0.000080483 20 1 -0.000138746 -0.000060701 -0.000022515 21 1 -0.000078550 0.000158093 -0.000448315 22 1 0.000074579 0.000018392 -0.000051845 23 1 0.000060442 0.000307059 0.000164172 24 1 -0.000284779 -0.000041417 -0.000090756 25 1 0.000168184 -0.000240697 0.000024372 26 1 0.000064269 0.000186554 0.000087404 27 1 -0.000199707 0.000261428 0.000148681 28 1 -0.000682006 0.000047098 -0.000191066 29 1 0.000028541 -0.000485261 0.000637952 30 1 0.001359191 0.000660976 0.000492403 ------------------------------------------------------------------- Cartesian Forces: Max 0.008948501 RMS 0.001408987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000350 at pt 33 Maximum DWI gradient std dev = 0.004691073 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 1.57823 # 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 2.253641 -0.485176 1.287387 2 6 0 1.443813 -1.572267 0.483794 3 6 0 1.374127 -0.953482 -0.874497 4 6 0 0.877494 0.354040 -0.835359 5 6 0 1.978571 1.334235 -0.608351 6 6 0 2.927494 0.619072 0.421854 7 1 0 1.556679 0.002545 1.992411 8 1 0 1.973593 -2.537518 0.473165 9 1 0 2.540204 1.585647 -1.524334 10 1 0 3.370716 1.374934 1.090671 11 6 0 -2.705596 1.128363 0.466769 12 6 0 -1.237950 1.506584 0.185982 13 6 0 -0.529987 0.411922 -0.554261 14 6 0 -1.157325 -0.738543 -0.949932 15 6 0 -2.390766 -1.253934 -0.293585 16 6 0 -2.824755 -0.349568 0.869432 17 1 0 -3.118892 1.776236 1.259372 18 1 0 -1.195113 2.441511 -0.407610 19 1 0 -3.211925 -1.360817 -1.030115 20 1 0 -2.189296 -0.545331 1.754461 21 1 0 0.470101 -1.746231 0.970214 22 1 0 3.028693 -0.986012 1.889546 23 1 0 3.763395 0.162956 -0.140235 24 1 0 1.594773 2.282918 -0.197595 25 1 0 -0.711128 1.721728 1.136694 26 1 0 -3.316565 1.313780 -0.437837 27 1 0 -3.860336 -0.585645 1.170513 28 1 0 -2.186912 -2.280053 0.081727 29 1 0 -0.750151 -1.386713 -1.727007 30 1 0 2.137856 -1.248768 -1.582167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575865 0.000000 3 C 2.380462 1.494224 0.000000 4 C 2.665355 2.402403 1.399211 0.000000 5 C 2.641920 3.150635 2.381142 1.491539 0.000000 6 C 1.556466 2.647095 2.562499 2.419365 1.572653 7 H 1.104847 2.183734 3.027619 2.929356 2.952178 8 H 2.225645 1.101132 2.164423 3.357794 4.019973 9 H 3.503740 3.899624 2.868658 2.180860 1.103478 10 H 2.178661 3.573129 3.642770 3.311794 2.196907 11 C 5.279295 4.950887 4.772548 3.890199 4.810374 12 C 4.167902 4.093881 3.741589 2.616600 3.317631 13 C 3.456159 2.985038 2.364853 1.436443 2.673285 14 C 4.087111 3.084896 2.541680 2.312434 3.774511 15 C 4.965982 3.925512 3.821276 3.682475 5.088105 16 C 5.097370 4.456947 4.586568 4.136184 5.300092 17 H 5.829141 5.712466 5.673798 4.730924 5.446824 18 H 4.830363 4.885585 4.283101 2.972575 3.367288 19 H 6.000831 4.900258 4.606736 4.438695 5.863655 20 H 4.467826 3.983550 4.447021 4.113543 5.146530 21 H 2.207233 1.102262 2.201970 2.799500 3.775795 22 H 1.101880 2.198108 3.221581 3.721358 3.567323 23 H 2.176588 2.963254 2.737550 2.974582 2.185549 24 H 3.209613 3.917847 3.313784 2.154485 1.102733 25 H 3.699053 3.990044 3.943340 2.878069 3.229523 26 H 6.102445 5.642683 5.228168 4.320793 5.297921 27 H 6.115919 5.438658 5.631782 5.230063 6.398682 28 H 4.938999 3.720857 3.918565 4.143679 5.557926 29 H 4.349955 3.120184 2.329596 2.544501 4.012590 30 H 2.971669 2.203303 1.082253 2.171457 2.765067 6 7 8 9 10 6 C 0.000000 7 H 2.173910 0.000000 8 H 3.297972 2.988954 0.000000 9 H 2.207240 3.980079 4.616442 0.000000 10 H 1.102311 2.446899 4.200066 2.751799 0.000000 11 C 5.656244 4.664981 5.944202 5.629567 6.113234 12 C 4.265470 3.651749 5.172161 4.147997 4.698467 13 C 3.598595 3.317726 4.002839 3.427061 4.341507 14 C 4.517816 4.070923 3.881259 4.404942 5.397592 15 C 5.683651 4.731474 4.613364 5.821721 6.482422 16 C 5.850380 4.536742 5.288506 6.185302 6.434805 17 H 6.212829 5.054136 6.720119 6.309574 6.504193 18 H 4.583141 4.391015 5.967176 3.991512 4.922319 19 H 6.612159 5.808099 5.525765 6.481736 7.437287 20 H 5.414168 3.793300 4.789590 6.136753 5.919609 21 H 3.454582 2.298643 1.770221 4.648603 4.262599 22 H 2.177304 1.776134 2.350860 4.301933 2.515800 23 H 1.105766 3.073029 3.297304 2.331517 1.771501 24 H 2.219965 3.161910 4.881601 1.772079 2.374455 25 H 3.868645 2.971665 5.078305 4.203659 4.096808 26 H 6.341133 5.601246 6.606679 5.962897 6.860015 27 H 6.934441 5.510494 6.191190 7.276237 7.492554 28 H 5.888782 4.782828 4.186802 6.314166 6.727862 29 H 4.708062 4.591903 3.685633 4.438743 5.705046 30 H 2.851045 3.831600 2.431513 2.863413 3.943073 11 12 13 14 15 11 C 0.000000 12 C 1.541389 0.000000 13 C 2.507801 1.499151 0.000000 14 C 2.808829 2.517419 1.368824 0.000000 15 C 2.520435 3.029758 2.511081 1.489227 0.000000 16 C 1.536429 2.535814 2.805838 2.498341 1.535848 17 H 1.103980 2.182389 3.442825 3.879805 3.481921 18 H 2.184138 1.108276 2.140824 3.226187 3.885730 19 H 2.948397 3.687473 3.249897 2.148264 1.108244 20 H 2.173929 2.752371 2.999973 2.901041 2.176511 21 H 4.312980 3.756762 2.825212 2.711256 3.166086 22 H 6.275106 5.226797 4.537689 5.064250 5.848793 23 H 6.568738 5.188950 4.320478 5.067721 6.317025 24 H 4.501950 2.962118 2.853496 4.155632 5.329452 25 H 2.186043 1.108007 2.146562 3.256690 3.704247 26 H 1.107237 2.178753 2.931198 3.022679 2.733326 27 H 2.183232 3.496231 3.880877 3.438886 2.179410 28 H 3.469091 3.905127 3.224378 2.121468 1.111457 29 H 3.868078 3.502662 2.158447 1.090762 2.182647 30 H 5.771301 4.702593 3.306338 3.393857 4.708385 16 17 18 19 20 16 C 0.000000 17 H 2.181195 0.000000 18 H 3.475153 2.631036 0.000000 19 H 2.186505 3.884779 4.348878 0.000000 20 H 1.106982 2.549301 3.818924 3.076468 0.000000 21 H 3.580069 5.037088 4.712591 4.207989 3.021522 22 H 5.975663 6.769043 5.904691 6.900016 5.238307 23 H 6.684746 7.206071 5.463525 7.195059 6.286977 24 H 5.253642 4.959649 2.802271 6.088862 5.111624 25 H 2.971382 2.411503 1.771215 4.522292 2.776000 26 H 2.171994 1.770158 2.402759 2.741388 3.087589 27 H 1.103998 2.477119 4.331000 2.421588 1.770592 28 H 2.180389 4.325380 4.849359 1.769701 2.409835 29 H 3.481543 4.953145 4.073585 2.558645 3.860011 30 H 5.607709 6.697641 5.109444 5.379357 5.509279 21 22 23 24 25 21 H 0.000000 22 H 2.823031 0.000000 23 H 3.965335 2.445389 0.000000 24 H 4.343122 4.134995 3.033224 0.000000 25 H 3.667391 4.678131 4.907309 2.722580 0.000000 26 H 5.068048 7.139192 7.179053 5.011805 3.071460 27 H 4.487734 6.938013 7.771727 6.313366 3.904180 28 H 2.852032 5.669681 6.436126 5.932948 4.393762 29 H 2.982158 5.245920 5.029057 4.615622 4.226666 30 H 3.089260 3.593804 2.591238 3.832073 4.932825 26 27 28 29 30 26 H 0.000000 27 H 2.547605 0.000000 28 H 3.802854 2.618553 0.000000 29 H 3.942221 4.325573 2.476663 0.000000 30 H 6.134073 6.632894 4.747179 2.894925 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7492532 0.6541272 0.5882329 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9299076809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000008 0.000279 0.000215 Rot= 1.000000 -0.000024 0.000037 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.839762302946E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.86D-03 Max=1.05D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.41D-03 Max=2.92D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.12D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.99D-06 Max=5.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=6.12D-07 Max=9.21D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 74 RMS=1.22D-07 Max=1.51D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=2.07D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.90D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258619 -0.000127161 0.000034236 2 6 0.001588170 -0.000606847 -0.001331842 3 6 0.008284898 0.001660605 -0.000539200 4 6 0.000859345 -0.002254085 -0.001778131 5 6 -0.001124132 0.000489531 -0.000603504 6 6 -0.001065788 0.001928906 0.000989508 7 1 -0.000037910 -0.000150886 0.000030338 8 1 -0.000002840 -0.000103976 0.000099814 9 1 -0.000024505 0.000131194 0.000025286 10 1 -0.000310876 0.000216557 0.000152407 11 6 0.000695420 0.001046613 0.000925101 12 6 0.001513509 -0.001952393 0.000405451 13 6 -0.000324721 -0.003178931 -0.000138196 14 6 -0.002896121 -0.001271132 0.001202866 15 6 -0.005282326 0.001684007 -0.000771116 16 6 -0.002337434 0.001239559 0.000616608 17 1 0.000195365 0.000154574 0.000089117 18 1 0.000247662 -0.000169681 0.000038437 19 1 -0.000434743 0.000468205 -0.000099995 20 1 -0.000151690 -0.000061032 -0.000022219 21 1 -0.000039063 0.000121453 -0.000430454 22 1 0.000082403 0.000027457 -0.000052378 23 1 0.000063674 0.000337876 0.000180601 24 1 -0.000292326 -0.000036762 -0.000086381 25 1 0.000179713 -0.000254635 0.000021034 26 1 0.000070287 0.000203789 0.000094102 27 1 -0.000205003 0.000273743 0.000132587 28 1 -0.000729962 0.000045598 -0.000200965 29 1 -0.000009523 -0.000468582 0.000578166 30 1 0.001229899 0.000606432 0.000438721 ------------------------------------------------------------------- Cartesian Forces: Max 0.008284898 RMS 0.001362193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 33 Maximum DWI gradient std dev = 0.004223329 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 1.75355 # 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 2.254167 -0.485365 1.287436 2 6 0 1.446952 -1.573380 0.481325 3 6 0 1.388689 -0.950602 -0.875493 4 6 0 0.879027 0.349999 -0.838557 5 6 0 1.976422 1.335161 -0.609364 6 6 0 2.925447 0.622768 0.423783 7 1 0 1.555788 -0.000836 1.993119 8 1 0 1.974187 -2.539757 0.475024 9 1 0 2.539607 1.588533 -1.523728 10 1 0 3.363680 1.379957 1.094256 11 6 0 -2.704207 1.130350 0.468473 12 6 0 -1.235067 1.502939 0.186684 13 6 0 -0.530532 0.406012 -0.554546 14 6 0 -1.162389 -0.741054 -0.947600 15 6 0 -2.400408 -1.250776 -0.295021 16 6 0 -2.829054 -0.347217 0.870498 17 1 0 -3.114405 1.779708 1.261433 18 1 0 -1.189536 2.437803 -0.406782 19 1 0 -3.221406 -1.350133 -1.032660 20 1 0 -2.192702 -0.546678 1.754039 21 1 0 0.469429 -1.744070 0.961231 22 1 0 3.030594 -0.985317 1.888405 23 1 0 3.764902 0.170618 -0.136185 24 1 0 1.588244 2.282250 -0.199401 25 1 0 -0.707059 1.716046 1.137149 26 1 0 -3.314988 1.318436 -0.435737 27 1 0 -3.864949 -0.579545 1.173234 28 1 0 -2.203294 -2.279291 0.077303 29 1 0 -0.750261 -1.397317 -1.715408 30 1 0 2.164436 -1.236539 -1.574190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576447 0.000000 3 C 2.375660 1.494056 0.000000 4 C 2.666213 2.400837 1.397385 0.000000 5 C 2.643731 3.151120 2.375072 1.492431 0.000000 6 C 1.557072 2.648079 2.554454 2.419864 1.573387 7 H 1.104757 2.184093 3.026369 2.932487 2.955459 8 H 2.226864 1.100863 2.166129 3.357910 4.023791 9 H 3.505022 3.900234 2.862171 2.181961 1.103375 10 H 2.178937 3.573756 3.634832 3.312111 2.197456 11 C 5.278893 4.954034 4.784183 3.893179 4.807491 12 C 4.164104 4.091917 3.745955 2.617208 3.312930 13 C 3.455720 2.983532 2.372091 1.438977 2.674162 14 C 4.090674 3.089216 2.560685 2.317254 3.778519 15 C 4.975448 3.938142 3.845037 3.689526 5.093380 16 C 5.102162 4.465329 4.604553 4.142081 5.302168 17 H 5.826903 5.714696 5.683212 4.733024 5.441877 18 H 4.824352 4.881536 4.283483 2.970573 3.358593 19 H 6.009373 4.912795 4.630043 4.443160 5.865782 20 H 4.471702 3.990113 4.461385 4.118386 5.148650 21 H 2.208175 1.102269 2.201860 2.791439 3.770870 22 H 1.101796 2.198548 3.214995 3.721375 3.568578 23 H 2.177001 2.965761 2.729487 2.975530 2.186028 24 H 3.211515 3.917810 3.308814 2.155250 1.102601 25 H 3.692919 3.986250 3.943843 2.878396 3.224353 26 H 6.102336 5.646210 5.240849 4.323181 5.294284 27 H 6.120906 5.448187 5.651166 5.236092 6.400419 28 H 4.954952 3.739765 3.946591 4.153633 5.568285 29 H 4.344573 3.111974 2.340965 2.544909 4.015541 30 H 2.959936 2.203041 1.082460 2.170377 2.753158 6 7 8 9 10 6 C 0.000000 7 H 2.174319 0.000000 8 H 3.302890 2.987606 0.000000 9 H 2.207798 3.982738 4.621415 0.000000 10 H 1.102233 2.446021 4.204556 2.752533 0.000000 11 C 5.652667 4.663871 5.946184 5.628178 6.105176 12 C 4.259201 3.648756 5.169704 4.144997 4.689060 13 C 3.598319 3.317959 4.001397 3.429784 4.339586 14 C 4.522290 4.072375 3.885524 4.411765 5.399367 15 C 5.691359 4.738082 4.625097 5.828819 6.486567 16 C 5.852752 4.539504 5.294785 6.188858 6.432974 17 H 6.206447 5.051377 6.720862 6.305674 6.492561 18 H 4.573541 4.386717 5.963458 3.984386 4.909575 19 H 6.617957 5.813564 5.539179 6.485844 7.439121 20 H 5.415962 3.795561 4.792829 6.139840 5.917823 21 H 3.452940 2.298660 1.770257 4.644018 4.260743 22 H 2.177639 1.776294 2.351579 4.302142 2.517169 23 H 1.105752 3.073030 3.305506 2.331760 1.771288 24 H 2.220439 3.165545 4.884214 1.772055 2.374838 25 H 3.859954 2.966621 5.073396 4.199686 4.084815 26 H 6.337646 5.600382 6.609880 5.960953 6.851954 27 H 6.936621 5.512849 6.198825 7.279595 7.489924 28 H 5.903048 4.795040 4.204447 6.326015 6.739102 29 H 4.708260 4.584888 3.677741 4.446939 5.703681 30 H 2.833382 3.824017 2.435949 2.850321 3.924900 11 12 13 14 15 11 C 0.000000 12 C 1.541623 0.000000 13 C 2.509203 1.499681 0.000000 14 C 2.807957 2.515430 1.367295 0.000000 15 C 2.518924 3.028697 2.511719 1.489418 0.000000 16 C 1.536364 2.536035 2.807367 2.497671 1.535770 17 H 1.103953 2.182567 3.444013 3.878716 3.480829 18 H 2.183972 1.108262 2.141097 3.224648 3.883853 19 H 2.945113 3.684068 3.248606 2.148898 1.108161 20 H 2.174107 2.752199 3.000000 2.897962 2.176590 21 H 4.310113 3.748106 2.814313 2.704165 3.171352 22 H 6.275365 5.223327 4.537117 5.067909 5.859488 23 H 6.567806 5.184497 4.322174 5.076193 6.329031 24 H 4.494226 2.954229 2.852299 4.155256 5.329236 25 H 2.186040 1.107967 2.146901 3.254358 3.704129 26 H 1.107260 2.178881 2.932547 3.022778 2.730771 27 H 2.183517 3.496613 3.882639 3.439165 2.179726 28 H 3.468369 3.905726 3.226177 2.121340 1.111451 29 H 3.869928 3.502067 2.155893 1.090898 2.182191 30 H 5.786046 4.707657 3.316699 3.421386 4.740704 16 17 18 19 20 16 C 0.000000 17 H 2.181299 0.000000 18 H 3.475025 2.630808 0.000000 19 H 2.186730 3.882037 4.343809 0.000000 20 H 1.106966 2.550347 3.818720 3.077249 0.000000 21 H 3.583214 5.034978 4.702307 4.213437 3.024771 22 H 5.981537 6.767531 5.898740 6.910370 5.243404 23 H 6.690427 7.201901 5.455255 7.205890 6.291304 24 H 5.250838 4.949898 2.789850 6.084509 5.110217 25 H 2.971703 2.411393 1.771282 4.520118 2.776259 26 H 2.171815 1.770138 2.402367 2.736117 3.087604 27 H 1.103949 2.477331 4.331128 2.423618 1.770543 28 H 2.180285 4.325247 4.849023 1.769719 2.411121 29 H 3.480086 4.954215 4.075980 2.564162 3.852439 30 H 5.630482 6.708552 5.110064 5.414189 5.526090 21 22 23 24 25 21 H 0.000000 22 H 2.827530 0.000000 23 H 3.966169 2.444251 0.000000 24 H 4.337057 4.137185 3.033286 0.000000 25 H 3.658890 4.672451 4.899812 2.715763 0.000000 26 H 5.064808 7.139701 7.178583 5.002647 3.071378 27 H 4.493094 6.944396 7.777657 6.309620 3.904268 28 H 2.865526 5.687534 6.454998 5.938011 4.395988 29 H 2.961803 5.239473 5.033792 4.615853 4.222793 30 H 3.091762 3.578115 2.570883 3.821507 4.930983 26 27 28 29 30 26 H 0.000000 27 H 2.548249 0.000000 28 H 3.800357 2.617499 0.000000 29 H 3.948506 4.326001 2.470424 0.000000 30 H 6.152078 6.658337 4.784540 2.922541 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7502959 0.6529005 0.5874020 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8493932466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000032 0.000302 0.000200 Rot= 1.000000 -0.000034 0.000036 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832410406772E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.85D-03 Max=1.04D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.40D-03 Max=2.88D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.13D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.90D-06 Max=5.31D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.96D-07 Max=8.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-07 Max=1.33D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.64D-08 Max=1.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=1.69D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303137 -0.000080596 0.000020434 2 6 0.001817978 -0.000596508 -0.001364765 3 6 0.007566379 0.001435888 -0.000581577 4 6 0.000796941 -0.002150346 -0.001689120 5 6 -0.001208909 0.000515335 -0.000489446 6 6 -0.001145416 0.002078471 0.001097930 7 1 -0.000039344 -0.000158188 0.000030861 8 1 0.000047377 -0.000088300 0.000070461 9 1 -0.000034058 0.000130677 0.000032353 10 1 -0.000333658 0.000231210 0.000166692 11 6 0.000808908 0.001106994 0.000924950 12 6 0.001603433 -0.001992664 0.000354748 13 6 -0.000204377 -0.003176515 -0.000162677 14 6 -0.002593474 -0.001544825 0.001271807 15 6 -0.005170543 0.001724641 -0.000798052 16 6 -0.002324155 0.001306004 0.000539744 17 1 0.000214816 0.000157588 0.000095127 18 1 0.000259346 -0.000170732 0.000038967 19 1 -0.000410696 0.000504916 -0.000116891 20 1 -0.000162777 -0.000060677 -0.000022369 21 1 0.000001219 0.000080489 -0.000405449 22 1 0.000089324 0.000037124 -0.000052287 23 1 0.000064556 0.000365084 0.000194847 24 1 -0.000298098 -0.000032251 -0.000082157 25 1 0.000189314 -0.000264153 0.000017702 26 1 0.000076392 0.000219329 0.000099649 27 1 -0.000207616 0.000283169 0.000113949 28 1 -0.000764340 0.000046568 -0.000209338 29 1 -0.000037554 -0.000453605 0.000525944 30 1 0.001095895 0.000545874 0.000377962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566379 RMS 0.001310817 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= -0.0000154921 Current lowest Hessian eigenvalue = 0.0000411468 Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 33 Maximum DWI gradient std dev = 0.003794520 at pt 47 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 1.92887 # 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 2.254791 -0.485472 1.287461 2 6 0 1.450640 -1.574525 0.478707 3 6 0 1.402458 -0.948051 -0.876622 4 6 0 0.880494 0.345991 -0.841694 5 6 0 1.974028 1.336166 -0.610206 6 6 0 2.923166 0.626878 0.425981 7 1 0 1.554819 -0.004494 1.993870 8 1 0 1.975941 -2.541693 0.476289 9 1 0 2.538770 1.591505 -1.522950 10 1 0 3.355883 1.385509 1.098297 11 6 0 -2.702552 1.132525 0.470237 12 6 0 -1.231909 1.499096 0.187322 13 6 0 -0.530877 0.399894 -0.554867 14 6 0 -1.167087 -0.744152 -0.945071 15 6 0 -2.410181 -1.247422 -0.296566 16 6 0 -2.833477 -0.344656 0.871448 17 1 0 -3.109329 1.783373 1.263711 18 1 0 -1.183491 2.433940 -0.405924 19 1 0 -3.230740 -1.338295 -1.035709 20 1 0 -2.196472 -0.548068 1.753596 21 1 0 0.469679 -1.742771 0.952471 22 1 0 3.032722 -0.984372 1.887231 23 1 0 3.766493 0.179152 -0.131690 24 1 0 1.581334 2.281661 -0.201188 25 1 0 -0.702624 1.709968 1.137553 26 1 0 -3.313216 1.323615 -0.433447 27 1 0 -3.869787 -0.573016 1.175623 28 1 0 -2.220960 -2.278531 0.072559 29 1 0 -0.750974 -1.407941 -1.704348 30 1 0 2.188916 -1.225146 -1.567143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576953 0.000000 3 C 2.371436 1.493890 0.000000 4 C 2.667082 2.399355 1.395784 0.000000 5 C 2.645437 3.151475 2.369666 1.493268 0.000000 6 C 1.557625 2.649017 2.547495 2.420415 1.574051 7 H 1.104678 2.184393 3.025432 2.935639 2.958770 8 H 2.227960 1.100618 2.167705 3.357946 4.027191 9 H 3.506122 3.900565 2.856273 2.182956 1.103282 10 H 2.179164 3.574304 3.627903 3.312357 2.197940 11 C 5.278354 4.957539 4.795199 3.895897 4.804084 12 C 4.160036 4.090003 3.749720 2.617398 3.307663 13 C 3.455140 2.982116 2.378711 1.441229 2.674737 14 C 4.093942 3.093405 2.578531 2.322000 3.782388 15 C 4.985145 3.951453 3.868114 3.696575 5.098489 16 C 5.107188 4.474425 4.622011 4.147943 5.304014 17 H 5.824260 5.717082 5.691918 4.734711 5.436182 18 H 4.817915 4.877398 4.283288 2.968074 3.349144 19 H 6.017930 4.925909 4.652324 4.447101 5.867146 20 H 4.476040 3.997546 4.475525 4.123419 5.150822 21 H 2.208992 1.102290 2.201645 2.784012 3.766282 22 H 1.101726 2.198910 3.209044 3.721422 3.569723 23 H 2.177374 2.968357 2.722898 2.976732 2.186456 24 H 3.213510 3.917845 3.304428 2.155978 1.102481 25 H 3.686290 3.982276 3.943773 2.878214 3.218518 26 H 6.102214 5.650271 5.253042 4.325461 5.290212 27 H 6.126225 5.458540 5.670003 5.242071 6.401901 28 H 4.972263 3.760482 3.974957 4.164492 5.579438 29 H 4.340103 3.104929 2.352424 2.546004 4.019068 30 H 2.949614 2.202866 1.082643 2.169496 2.742667 6 7 8 9 10 6 C 0.000000 7 H 2.174691 0.000000 8 H 3.307508 2.986265 0.000000 9 H 2.208302 3.985397 4.625696 0.000000 10 H 1.102167 2.444993 4.208807 2.753369 0.000000 11 C 5.648570 4.662561 5.948799 5.626270 6.096154 12 C 4.252338 3.645580 5.167377 4.141448 4.678741 13 C 3.597777 3.318090 4.000044 3.432179 4.337198 14 C 4.526553 4.073480 3.889735 4.418441 5.400746 15 C 5.699094 4.744702 4.637942 5.835721 6.490413 16 C 5.855020 4.542322 5.302228 6.192165 6.430638 17 H 6.199215 5.048156 6.722068 6.301057 6.479554 18 H 4.563132 4.382158 5.959634 3.976515 4.895692 19 H 6.623368 5.818845 5.553722 6.489097 7.440208 20 H 5.417910 3.798077 4.797403 6.142967 5.915807 21 H 3.451381 2.298619 1.770269 4.639639 4.258823 22 H 2.177930 1.776437 2.352189 4.302146 2.518569 23 H 1.105738 3.072984 3.313414 2.331877 1.771092 24 H 2.220847 3.169461 4.886659 1.772019 2.375031 25 H 3.850425 2.961201 5.068393 4.195110 4.071645 26 H 6.333760 5.599420 6.613879 5.958567 6.843021 27 H 6.938726 5.515351 6.207841 7.282654 7.486795 28 H 5.918475 4.808242 4.224480 6.338601 6.751186 29 H 4.709363 4.578555 3.671054 4.455559 5.703022 30 H 2.818095 3.817444 2.440137 2.838640 3.909207 11 12 13 14 15 11 C 0.000000 12 C 1.541818 0.000000 13 C 2.510729 1.500179 0.000000 14 C 2.807608 2.513697 1.365966 0.000000 15 C 2.517462 3.027512 2.512400 1.489672 0.000000 16 C 1.536286 2.536231 2.809039 2.497237 1.535716 17 H 1.103935 2.182689 3.445237 3.878067 3.479798 18 H 2.183777 1.108250 2.141362 3.223541 3.881900 19 H 2.941396 3.679934 3.246809 2.149392 1.108110 20 H 2.174286 2.752176 3.000306 2.894975 2.176679 21 H 4.308471 3.740395 2.804317 2.697575 3.177902 22 H 6.275547 5.219615 4.536438 5.071295 5.870550 23 H 6.566565 5.179580 4.323794 5.084711 6.341419 24 H 4.485867 2.945791 2.850889 4.154843 5.328762 25 H 2.185969 1.107948 2.147109 3.252038 3.703863 26 H 1.107281 2.178987 2.934180 3.023787 2.728450 27 H 2.183776 3.496968 3.884517 3.439653 2.180049 28 H 3.467763 3.906643 3.228623 2.121448 1.111416 29 H 3.871879 3.501511 2.153606 1.090994 2.181876 30 H 5.799654 4.711866 3.326068 3.446895 4.771431 16 17 18 19 20 16 C 0.000000 17 H 2.181392 0.000000 18 H 3.474871 2.630545 0.000000 19 H 2.186867 3.879032 4.337928 0.000000 20 H 1.106949 2.551257 3.818642 3.078050 0.000000 21 H 3.587775 5.033871 4.692880 4.220138 3.029434 22 H 5.987766 6.765647 5.892357 6.920967 5.249065 23 H 6.696287 7.197055 5.446248 7.216728 6.296038 24 H 5.247727 4.939285 2.776574 6.079191 5.108851 25 H 2.972007 2.411127 1.771352 4.517339 2.776656 26 H 2.171642 1.770111 2.401938 2.730438 3.087632 27 H 1.103906 2.477625 4.331196 2.425700 1.770497 28 H 2.180200 4.325172 4.848987 1.769734 2.412672 29 H 3.478810 4.955371 4.078361 2.569274 3.845285 30 H 5.652116 6.718357 5.109840 5.446824 5.542324 21 22 23 24 25 21 H 0.000000 22 H 2.831631 0.000000 23 H 3.967137 2.443000 0.000000 24 H 4.331600 4.139444 3.033199 0.000000 25 H 3.651021 4.666294 4.891562 2.708417 0.000000 26 H 5.062982 7.140257 7.177961 4.992836 3.071237 27 H 4.499899 6.951275 7.783803 6.305514 3.904406 28 H 2.881115 5.706930 6.475455 5.943713 4.398600 29 H 2.942923 5.234043 5.039804 4.616526 4.219016 30 H 3.093892 3.564081 2.553689 3.812175 4.928618 26 27 28 29 30 26 H 0.000000 27 H 2.548742 0.000000 28 H 3.797963 2.616135 0.000000 29 H 3.954955 4.326468 2.464992 0.000000 30 H 6.168865 6.682508 4.821333 2.948761 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512014 0.6517196 0.5865920 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7687813235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000052 0.000322 0.000184 Rot= 1.000000 -0.000043 0.000035 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) = 0.825342536892E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.84D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.39D-03 Max=2.84D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.82D-06 Max=5.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.78D-07 Max=8.45D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 73 RMS=1.10D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 12 RMS=1.57D-08 Max=1.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.44D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340732 -0.000031341 0.000006297 2 6 0.002025661 -0.000592828 -0.001380697 3 6 0.006844787 0.001208448 -0.000629931 4 6 0.000733159 -0.002053090 -0.001581017 5 6 -0.001289181 0.000531601 -0.000384332 6 6 -0.001222833 0.002205117 0.001190057 7 1 -0.000040802 -0.000163902 0.000030619 8 1 0.000098077 -0.000072633 0.000041699 9 1 -0.000043282 0.000128566 0.000038425 10 1 -0.000353883 0.000243256 0.000178084 11 6 0.000914931 0.001158600 0.000916096 12 6 0.001677920 -0.002006828 0.000310657 13 6 -0.000105134 -0.003156604 -0.000164696 14 6 -0.002312616 -0.001762094 0.001324010 15 6 -0.005017053 0.001751249 -0.000825782 16 6 -0.002286912 0.001359566 0.000451804 17 1 0.000231524 0.000158470 0.000100233 18 1 0.000268801 -0.000170695 0.000038330 19 1 -0.000383136 0.000531888 -0.000130845 20 1 -0.000171893 -0.000059768 -0.000023083 21 1 0.000040191 0.000037953 -0.000376466 22 1 0.000095121 0.000047119 -0.000051571 23 1 0.000063128 0.000388122 0.000206577 24 1 -0.000302347 -0.000028126 -0.000078619 25 1 0.000196769 -0.000269267 0.000014682 26 1 0.000082472 0.000232931 0.000104006 27 1 -0.000207963 0.000289979 0.000094033 28 1 -0.000785840 0.000049844 -0.000216019 29 1 -0.000056647 -0.000440100 0.000482140 30 1 0.000966248 0.000484569 0.000315309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844787 RMS 0.001259479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 33 Maximum DWI gradient std dev = 0.003427236 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 2.10420 # 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 2.255506 -0.485487 1.287459 2 6 0 1.454864 -1.575718 0.475962 3 6 0 1.415376 -0.945856 -0.877901 4 6 0 0.881887 0.342005 -0.844728 5 6 0 1.971383 1.337234 -0.610886 6 6 0 2.920642 0.631380 0.428431 7 1 0 1.553765 -0.008407 1.994647 8 1 0 1.978927 -2.543313 0.476942 9 1 0 2.537685 1.594529 -1.522014 10 1 0 3.347341 1.391560 1.102752 11 6 0 -2.700630 1.134881 0.472048 12 6 0 -1.228494 1.495096 0.187906 13 6 0 -0.531049 0.393596 -0.555183 14 6 0 -1.171433 -0.747762 -0.942361 15 6 0 -2.420009 -1.243890 -0.298225 16 6 0 -2.837985 -0.341898 0.872255 17 1 0 -3.103696 1.787192 1.266200 18 1 0 -1.177009 2.429941 -0.405059 19 1 0 -3.239836 -1.325462 -1.039227 20 1 0 -2.200579 -0.549490 1.753116 21 1 0 0.470876 -1.742415 0.944034 22 1 0 3.035062 -0.983155 1.886037 23 1 0 3.768121 0.188507 -0.126786 24 1 0 1.574060 2.281146 -0.202974 25 1 0 -0.697856 1.703577 1.137910 26 1 0 -3.311239 1.329301 -0.430986 27 1 0 -3.874810 -0.566096 1.177631 28 1 0 -2.239691 -2.277730 0.067524 29 1 0 -0.752131 -1.418616 -1.693725 30 1 0 2.211250 -1.214653 -1.561117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577389 0.000000 3 C 2.367814 1.493730 0.000000 4 C 2.667919 2.397955 1.394380 0.000000 5 C 2.647027 3.151717 2.364940 1.494043 0.000000 6 C 1.558117 2.649914 2.541654 2.420990 1.574643 7 H 1.104609 2.184639 3.024813 2.938752 2.962087 8 H 2.228920 1.100401 2.169115 3.357882 4.030146 9 H 3.507026 3.900625 2.850967 2.183850 1.103201 10 H 2.179341 3.574782 3.622014 3.312508 2.198355 11 C 5.277667 4.961400 4.805552 3.898330 4.800146 12 C 4.155716 4.088188 3.752897 2.617185 3.301848 13 C 3.454418 2.980823 2.384711 1.443220 2.675018 14 C 4.096925 3.097513 2.595183 2.326638 3.786077 15 C 4.994998 3.965365 3.890376 3.703545 5.103360 16 C 5.112402 4.484184 4.638845 4.153697 5.305583 17 H 5.821216 5.719625 5.699888 4.735974 5.429764 18 H 4.811080 4.873218 4.282528 2.965103 3.338974 19 H 6.026426 4.939498 4.673449 4.450492 5.867728 20 H 4.480806 4.005812 4.489375 4.128577 5.153009 21 H 2.209686 1.102321 2.201371 2.777302 3.762118 22 H 1.101670 2.199197 3.203767 3.721463 3.570748 23 H 2.177696 2.971018 2.717786 2.978145 2.186823 24 H 3.215590 3.917979 3.300644 2.156669 1.102374 25 H 3.679227 3.978210 3.943188 2.877554 3.212060 26 H 6.102061 5.654859 5.264689 4.327613 5.285690 27 H 6.131829 5.469653 5.688189 5.247928 6.403080 28 H 4.990708 3.782774 4.003402 4.176058 5.591185 29 H 4.336365 3.098879 2.363717 2.547665 4.023031 30 H 2.940753 2.202767 1.082799 2.168780 2.733606 6 7 8 9 10 6 C 0.000000 7 H 2.175020 0.000000 8 H 3.311776 2.984952 0.000000 9 H 2.208743 3.988033 4.629230 0.000000 10 H 1.102113 2.443829 4.212769 2.754295 0.000000 11 C 5.643944 4.661040 5.952091 5.623833 6.086183 12 C 4.244901 3.642225 5.165253 4.137368 4.667540 13 C 3.596972 3.318085 3.998837 3.434258 4.334350 14 C 4.530583 4.074232 3.893994 4.424915 5.401713 15 C 5.706770 4.751269 4.651883 5.842346 6.493894 16 C 5.857135 4.545156 5.310851 6.195167 6.427772 17 H 6.191155 5.044477 6.723783 6.295747 6.465224 18 H 4.551952 4.377357 5.955763 3.967927 4.880725 19 H 6.628329 5.823885 5.569328 6.491469 7.440510 20 H 5.419976 3.800816 4.803355 6.146091 5.913549 21 H 3.449942 2.298525 1.770263 4.635546 4.256881 22 H 2.178171 1.776562 2.352672 4.301935 2.519984 23 H 1.105723 3.072886 3.320925 2.331852 1.770919 24 H 2.221189 3.173642 4.888928 1.771972 2.375039 25 H 3.840116 2.955450 5.063410 4.189966 4.057365 26 H 6.329457 5.598341 6.618710 5.955719 6.833222 27 H 6.940707 5.517967 6.218246 7.285360 7.483147 28 H 5.934830 4.822233 4.246751 6.351719 6.763897 29 H 4.711188 4.572738 3.665435 4.464461 5.702898 30 H 2.805241 3.811926 2.443972 2.828354 3.896055 11 12 13 14 15 11 C 0.000000 12 C 1.541971 0.000000 13 C 2.512327 1.500637 0.000000 14 C 2.807728 2.512204 1.364806 0.000000 15 C 2.516073 3.026231 2.513078 1.489965 0.000000 16 C 1.536200 2.536403 2.810780 2.496988 1.535682 17 H 1.103924 2.182755 3.446455 3.877805 3.478838 18 H 2.183556 1.108239 2.141612 3.222813 3.879884 19 H 2.937343 3.675173 3.244532 2.149747 1.108086 20 H 2.174464 2.752302 3.000831 2.892067 2.176774 21 H 4.308138 3.733773 2.795362 2.691654 3.185742 22 H 6.275636 5.215677 4.535652 5.074430 5.881903 23 H 6.564980 5.174202 4.325326 5.093226 6.354062 24 H 4.476890 2.936830 2.849277 4.154360 5.327996 25 H 2.185838 1.107948 2.147193 3.249748 3.703492 26 H 1.107299 2.179069 2.936056 3.025634 2.726394 27 H 2.184004 3.497293 3.886437 3.440293 2.180367 28 H 3.467278 3.907841 3.231594 2.121755 1.111355 29 H 3.873960 3.501025 2.151574 1.091058 2.181689 30 H 5.812111 4.715258 3.334453 3.470359 4.800450 16 17 18 19 20 16 C 0.000000 17 H 2.181472 0.000000 18 H 3.474689 2.630276 0.000000 19 H 2.186927 3.875841 4.331337 0.000000 20 H 1.106931 2.552017 3.818694 3.078859 0.000000 21 H 3.593766 5.033833 4.684456 4.228068 3.035515 22 H 5.994301 6.763384 5.885566 6.931717 5.255252 23 H 6.702241 7.191527 5.436522 7.227455 6.301115 24 H 5.244294 4.927865 2.762491 6.072935 5.107513 25 H 2.972321 2.410708 1.771425 4.514052 2.777222 26 H 2.171477 1.770078 2.401462 2.724485 3.087673 27 H 1.103869 2.477989 4.331199 2.427815 1.770455 28 H 2.180136 4.325149 4.849206 1.769747 2.414449 29 H 3.477695 4.956634 4.080757 2.574048 3.838502 30 H 5.672546 6.727068 5.108800 5.477134 5.557952 21 22 23 24 25 21 H 0.000000 22 H 2.835295 0.000000 23 H 3.968241 2.441643 0.000000 24 H 4.326856 4.141757 3.032961 0.000000 25 H 3.643951 4.659710 4.882606 2.700585 0.000000 26 H 5.062658 7.140839 7.177136 4.982383 3.071040 27 H 4.508135 6.958600 7.790078 6.301035 3.904617 28 H 2.898621 5.727646 6.497221 5.949892 4.401566 29 H 2.925468 5.229450 5.046862 4.617548 4.215352 30 H 3.095678 3.551778 2.539687 3.804100 4.925821 26 27 28 29 30 26 H 0.000000 27 H 2.549076 0.000000 28 H 3.795707 2.614506 0.000000 29 H 3.961640 4.326962 2.460265 0.000000 30 H 6.184398 6.705334 4.857312 2.973351 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7519634 0.6505960 0.5858095 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6890772486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000067 0.000339 0.000168 Rot= 1.000000 -0.000051 0.000034 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.818544867618E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.83D-03 Max=1.03D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.38D-03 Max=2.80D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.14D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.18D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.76D-06 Max=4.94D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.60D-07 Max=8.01D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.05D-07 Max=1.04D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.74D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.34D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369748 0.000017126 -0.000007909 2 6 0.002208734 -0.000597209 -0.001383034 3 6 0.006158727 0.000989366 -0.000679412 4 6 0.000669082 -0.001966769 -0.001460806 5 6 -0.001364161 0.000538139 -0.000293125 6 6 -0.001297400 0.002306481 0.001262784 7 1 -0.000042461 -0.000168169 0.000029502 8 1 0.000146776 -0.000057828 0.000015091 9 1 -0.000052145 0.000124977 0.000043103 10 1 -0.000371323 0.000252471 0.000186387 11 6 0.001009746 0.001201359 0.000900825 12 6 0.001735805 -0.001996992 0.000275357 13 6 -0.000026639 -0.003121257 -0.000146185 14 6 -0.002060392 -0.001924823 0.001361373 15 6 -0.004836364 0.001765094 -0.000853296 16 6 -0.002232745 0.001400999 0.000357564 17 1 0.000245101 0.000157517 0.000104409 18 1 0.000275877 -0.000169613 0.000036860 19 1 -0.000353809 0.000549472 -0.000141860 20 1 -0.000179081 -0.000058401 -0.000024348 21 1 0.000076371 -0.000003807 -0.000346288 22 1 0.000099626 0.000057148 -0.000050231 23 1 0.000059659 0.000406703 0.000215640 24 1 -0.000305206 -0.000024533 -0.000076132 25 1 0.000202033 -0.000270291 0.000012204 26 1 0.000088361 0.000244434 0.000107189 27 1 -0.000206488 0.000294460 0.000073904 28 1 -0.000795851 0.000054914 -0.000220880 29 1 -0.000068518 -0.000427498 0.000446270 30 1 0.000846937 0.000426531 0.000255045 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158727 RMS 0.001210999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 33 Maximum DWI gradient std dev = 0.003157198 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 2.27952 # 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 2.256296 -0.485407 1.287427 2 6 0 1.459601 -1.576973 0.473117 3 6 0 1.427429 -0.944022 -0.879332 4 6 0 0.883196 0.338034 -0.847622 5 6 0 1.968490 1.338347 -0.611418 6 6 0 2.917870 0.636235 0.431102 7 1 0 1.552614 -0.012549 1.995429 8 1 0 1.983161 -2.544620 0.477000 9 1 0 2.536344 1.597561 -1.520950 10 1 0 3.338098 1.398055 1.107564 11 6 0 -2.698453 1.137406 0.473890 12 6 0 -1.224847 1.490988 0.188448 13 6 0 -0.531076 0.387155 -0.555452 14 6 0 -1.175447 -0.751802 -0.939493 15 6 0 -2.429816 -1.240205 -0.300000 16 6 0 -2.842538 -0.338962 0.872896 17 1 0 -3.097561 1.791122 1.268881 18 1 0 -1.170136 2.425836 -0.404207 19 1 0 -3.248613 -1.311818 -1.043167 20 1 0 -2.204991 -0.550931 1.752588 21 1 0 0.473005 -1.743037 0.935982 22 1 0 3.037591 -0.981651 1.884841 23 1 0 3.769736 0.198603 -0.121523 24 1 0 1.566454 2.280700 -0.204777 25 1 0 -0.692801 1.696964 1.138230 26 1 0 -3.309056 1.335460 -0.428378 27 1 0 -3.879975 -0.558834 1.179225 28 1 0 -2.259243 -2.276845 0.062235 29 1 0 -0.753594 -1.429340 -1.683450 30 1 0 2.231500 -1.205062 -1.556137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577764 0.000000 3 C 2.364782 1.493580 0.000000 4 C 2.668688 2.396632 1.393148 0.000000 5 C 2.648495 3.151868 2.360875 1.494751 0.000000 6 C 1.558542 2.650774 2.536901 2.421561 1.575161 7 H 1.104549 2.184836 3.024494 2.941762 2.965388 8 H 2.229743 1.100214 2.170343 3.357713 4.032654 9 H 3.507729 3.900428 2.846227 2.184646 1.103131 10 H 2.179467 3.575201 3.617145 3.312542 2.198702 11 C 5.276828 4.965608 4.815232 3.900462 4.795689 12 C 4.151174 4.086524 3.755528 2.616599 3.295525 13 C 3.453551 2.979689 2.390120 1.444971 2.675020 14 C 4.099634 3.101588 2.610657 2.331135 3.789550 15 C 5.004927 3.979785 3.911738 3.710361 5.107936 16 C 5.117753 4.494541 4.655000 4.159279 5.306840 17 H 5.817793 5.722327 5.707133 4.736822 5.422675 18 H 4.803894 4.869054 4.281242 2.961707 3.328144 19 H 6.034787 4.953454 4.693345 4.453324 5.867533 20 H 4.485950 4.014853 4.502888 4.133793 5.155176 21 H 2.210266 1.102358 2.201072 2.771346 3.758438 22 H 1.101627 2.199415 3.199170 3.721470 3.571649 23 H 2.177960 2.973717 2.714087 2.979727 2.187122 24 H 3.217749 3.918240 3.297452 2.157324 1.102279 25 H 3.671809 3.974150 3.942174 2.876467 3.205050 26 H 6.101859 5.659951 5.275764 4.329619 5.280720 27 H 6.137664 5.481447 5.705661 5.253597 6.403924 28 H 5.010034 3.806369 4.031689 4.188120 5.603315 29 H 4.333193 3.093672 2.374658 2.549765 4.027292 30 H 2.933322 2.202729 1.082929 2.168193 2.725912 6 7 8 9 10 6 C 0.000000 7 H 2.175307 0.000000 8 H 3.315664 2.983686 0.000000 9 H 2.209121 3.990626 4.632006 0.000000 10 H 1.102071 2.442552 4.216415 2.755303 0.000000 11 C 5.638802 4.659297 5.956076 5.620874 6.075313 12 C 4.236931 3.638694 5.163401 4.132790 4.655521 13 C 3.595909 3.317909 3.997831 3.436035 4.331056 14 C 4.534360 4.074626 3.898391 4.431138 5.402260 15 C 5.714305 4.757718 4.666862 5.848622 6.496959 16 C 5.859052 4.547966 5.320624 6.197821 6.424372 17 H 6.182317 5.040360 6.726030 6.289794 6.449668 18 H 4.540066 4.372338 5.951911 3.958680 4.864766 19 H 6.632789 5.828632 5.585890 6.492957 7.440014 20 H 5.422120 3.803738 4.810669 6.149172 5.911043 21 H 3.448653 2.298385 1.770246 4.631790 4.254957 22 H 2.178358 1.776667 2.353022 4.301510 2.521402 23 H 1.105709 3.072735 3.327966 2.331681 1.770777 24 H 2.221471 3.178064 4.891031 1.771913 2.374873 25 H 3.829114 2.949426 5.058560 4.184315 4.042082 26 H 6.324731 5.597124 6.624371 5.952404 6.822586 27 H 6.942519 5.520656 6.229995 7.287670 7.478979 28 H 5.951856 4.836789 4.271033 6.365150 6.777007 29 H 4.713553 4.567279 3.660768 4.473503 5.703145 30 H 2.794745 3.807439 2.447393 2.819373 3.885368 11 12 13 14 15 11 C 0.000000 12 C 1.542081 0.000000 13 C 2.513950 1.501050 0.000000 14 C 2.808257 2.510935 1.363790 0.000000 15 C 2.514777 3.024887 2.513716 1.490279 0.000000 16 C 1.536108 2.536555 2.812522 2.496875 1.535663 17 H 1.103922 2.182768 3.447631 3.877873 3.477961 18 H 2.183314 1.108230 2.141844 3.222412 3.877823 19 H 2.933058 3.669908 3.241817 2.149973 1.108086 20 H 2.174639 2.752571 3.001507 2.889223 2.176870 21 H 4.309133 3.728328 2.787521 2.686512 3.194818 22 H 6.275619 5.211532 4.534760 5.077340 5.893464 23 H 6.563029 5.168385 4.326758 5.101684 6.366826 24 H 4.467343 2.927394 2.847477 4.153781 5.326915 25 H 2.185657 1.107964 2.147164 3.247512 3.703065 26 H 1.107315 2.179126 2.938129 3.028232 2.724627 27 H 2.184198 3.497587 3.888332 3.441028 2.180672 28 H 3.466911 3.909279 3.234963 2.122222 1.111275 29 H 3.876181 3.500628 2.149778 1.091096 2.181611 30 H 5.823453 4.717901 3.341908 3.491845 4.827730 16 17 18 19 20 16 C 0.000000 17 H 2.181536 0.000000 18 H 3.474482 2.630029 0.000000 19 H 2.186925 3.872547 4.324164 0.000000 20 H 1.106913 2.552619 3.818878 3.079666 0.000000 21 H 3.601144 5.034883 4.677128 4.237148 3.042963 22 H 6.001084 6.760752 5.878407 6.942521 5.261908 23 H 6.708205 7.185340 5.426123 7.237957 6.306461 24 H 5.240537 4.915729 2.747683 6.065802 5.106194 25 H 2.972671 2.410147 1.771500 4.510370 2.777983 26 H 2.171322 1.770041 2.400934 2.718400 3.087724 27 H 1.103837 2.478408 4.331136 2.429944 1.770418 28 H 2.180090 4.325174 4.849632 1.769758 2.416406 29 H 3.476710 4.958005 4.083179 2.578545 3.832037 30 H 5.691765 6.734741 5.107004 5.505104 5.572970 21 22 23 24 25 21 H 0.000000 22 H 2.838511 0.000000 23 H 3.969474 2.440191 0.000000 24 H 4.322896 4.144114 3.032575 0.000000 25 H 3.637804 4.652766 4.873017 2.692332 0.000000 26 H 5.063853 7.141422 7.176064 4.971325 3.070787 27 H 4.517736 6.966304 7.796393 6.296190 3.904918 28 H 2.917801 5.749423 6.519984 5.956381 4.404845 29 H 2.909360 5.225534 5.054734 4.618820 4.211811 30 H 3.097157 3.541190 2.528748 3.797236 4.922692 26 27 28 29 30 26 H 0.000000 27 H 2.549251 0.000000 28 H 3.793620 2.612662 0.000000 29 H 3.968590 4.327464 2.456146 0.000000 30 H 6.198697 6.726807 4.892301 2.996213 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7525813 0.6495383 0.5850593 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6111472339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000077 0.000352 0.000151 Rot= 1.000000 -0.000058 0.000032 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.811993810422E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.82D-03 Max=1.02D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.37D-03 Max=2.77D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.42D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.72D-06 Max=4.77D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.42D-07 Max=7.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 72 RMS=1.01D-07 Max=9.71D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.48D-08 Max=1.62D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389554 0.000061968 -0.000021914 2 6 0.002366300 -0.000609516 -0.001375191 3 6 0.005533066 0.000786859 -0.000725294 4 6 0.000605796 -0.001893045 -0.001334990 5 6 -0.001432620 0.000535528 -0.000218498 6 6 -0.001367958 0.002381901 0.001315008 7 1 -0.000044421 -0.000171118 0.000027482 8 1 0.000191612 -0.000044387 -0.000008435 9 1 -0.000060550 0.000120091 0.000046179 10 1 -0.000385880 0.000258809 0.000191660 11 6 0.001090665 0.001235340 0.000881077 12 6 0.001776793 -0.001966720 0.000249617 13 6 0.000033220 -0.003072637 -0.000110771 14 6 -0.001839484 -0.002038012 0.001386023 15 6 -0.004640169 0.001767772 -0.000879122 16 6 -0.002168003 0.001431388 0.000261493 17 1 0.000255391 0.000155077 0.000107648 18 1 0.000280553 -0.000167591 0.000034885 19 1 -0.000324171 0.000558600 -0.000150173 20 1 -0.000184524 -0.000056635 -0.000026032 21 1 0.000108904 -0.000043046 -0.000317031 22 1 0.000102776 0.000066909 -0.000048299 23 1 0.000054555 0.000420831 0.000222086 24 1 -0.000306742 -0.000021513 -0.000074807 25 1 0.000205148 -0.000267794 0.000010401 26 1 0.000093877 0.000253770 0.000109265 27 1 -0.000203655 0.000296895 0.000054366 28 1 -0.000796153 0.000061180 -0.000223923 29 1 -0.000075015 -0.000415224 0.000417139 30 1 0.000741138 0.000374321 0.000200152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533066 RMS 0.001166678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 33 Maximum DWI gradient std dev = 0.003007503 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 2.45486 # 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 2.257146 -0.485236 1.287365 2 6 0 1.464814 -1.578306 0.470194 3 6 0 1.438649 -0.942541 -0.880909 4 6 0 0.884415 0.334066 -0.850348 5 6 0 1.965357 1.339485 -0.611828 6 6 0 2.914854 0.641395 0.433957 7 1 0 1.551357 -0.016887 1.996188 8 1 0 1.988611 -2.545632 0.476501 9 1 0 2.534748 1.600560 -1.519792 10 1 0 3.328209 1.404931 1.112663 11 6 0 -2.696044 1.140082 0.475751 12 6 0 -1.221002 1.486819 0.188964 13 6 0 -0.530986 0.380610 -0.555641 14 6 0 -1.179156 -0.756185 -0.936490 15 6 0 -2.439538 -1.236391 -0.301887 16 6 0 -2.847107 -0.335869 0.873355 17 1 0 -3.090995 1.795121 1.271735 18 1 0 -1.162932 2.421654 -0.403380 19 1 0 -3.257007 -1.297555 -1.047472 20 1 0 -2.209672 -0.552377 1.752000 21 1 0 0.476020 -1.744631 0.928341 22 1 0 3.040278 -0.979855 1.883663 23 1 0 3.771294 0.209347 -0.115959 24 1 0 1.558558 2.280314 -0.206624 25 1 0 -0.687511 1.690222 1.138525 26 1 0 -3.306671 1.342048 -0.425649 27 1 0 -3.885241 -0.551281 1.180391 28 1 0 -2.279377 -2.275840 0.056735 29 1 0 -0.755254 -1.440088 -1.673452 30 1 0 2.249808 -1.196325 -1.552165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578088 0.000000 3 C 2.362303 1.493439 0.000000 4 C 2.669356 2.395382 1.392061 0.000000 5 C 2.649846 3.151954 2.357428 1.495391 0.000000 6 C 1.558904 2.651603 2.533161 2.422100 1.575608 7 H 1.104499 2.184989 3.024438 2.944613 2.968651 8 H 2.230436 1.100057 2.171388 3.357445 4.034742 9 H 3.508238 3.899998 2.842000 2.185351 1.103070 10 H 2.179547 3.575571 3.613224 3.312445 2.198981 11 C 5.275839 4.970151 4.824265 3.902293 4.790746 12 C 4.146444 4.085056 3.757680 2.615681 3.288747 13 C 3.452542 2.978742 2.394993 1.446506 2.674757 14 C 4.102087 3.105675 2.625018 2.335464 3.792782 15 C 5.014857 3.994618 3.932168 3.716962 5.112171 16 C 5.123194 4.505424 4.670460 4.164639 5.307766 17 H 5.814025 5.725196 5.713698 4.737278 5.414989 18 H 4.796411 4.864962 4.279493 2.957944 3.316735 19 H 6.042948 4.967668 4.712003 4.455606 5.866588 20 H 4.491420 4.024599 4.516047 4.139005 5.157295 21 H 2.210744 1.102396 2.200771 2.766135 3.755266 22 H 1.101596 2.199574 3.195226 3.721417 3.572432 23 H 2.178166 2.976428 2.711683 2.981434 2.187352 24 H 3.219984 3.918650 3.294819 2.157946 1.102196 25 H 3.664120 3.970194 3.940826 2.875017 3.197571 26 H 6.101594 5.665516 5.286272 4.331467 5.275315 27 H 6.143674 5.493837 5.722399 5.259027 6.404416 28 H 5.029986 3.830988 4.059629 4.200475 5.615632 29 H 4.330443 3.089178 2.385139 2.552184 4.031724 30 H 2.927222 2.202739 1.083037 2.167704 2.719462 6 7 8 9 10 6 C 0.000000 7 H 2.175552 0.000000 8 H 3.319168 2.982480 0.000000 9 H 2.209437 3.993157 4.634044 0.000000 10 H 1.102040 2.441185 4.219736 2.756387 0.000000 11 C 5.633171 4.657331 5.960745 5.617420 6.063615 12 C 4.228483 3.634992 5.161875 4.127764 4.642763 13 C 3.594597 3.317528 3.997072 3.437526 4.327339 14 C 4.537870 4.074661 3.903000 4.437067 5.402387 15 C 5.721630 4.763988 4.682787 5.854494 6.499572 16 C 5.860742 4.550713 5.331483 6.200101 6.420450 17 H 6.172777 5.035836 6.728813 6.283268 6.433019 18 H 4.527559 4.367125 5.948138 3.948848 4.847934 19 H 6.636718 5.833039 5.603276 6.493580 7.438729 20 H 5.424305 3.806799 4.819288 6.152176 5.908293 21 H 3.447528 2.298205 1.770224 4.628392 4.253081 22 H 2.178493 1.776753 2.353246 4.300884 2.522805 23 H 1.105696 3.072534 3.334498 2.331366 1.770666 24 H 2.221698 3.182698 4.892992 1.771841 2.374549 25 H 3.817524 2.943185 5.053945 4.178234 4.025924 26 H 6.319590 5.595753 6.630833 5.948626 6.811167 27 H 6.944129 5.523378 6.242999 7.289558 7.474304 28 H 5.969304 4.851688 4.297058 6.378692 6.790293 29 H 4.716295 4.562041 3.656955 4.482551 5.703617 30 H 2.786427 3.803907 2.450376 2.811548 3.876956 11 12 13 14 15 11 C 0.000000 12 C 1.542149 0.000000 13 C 2.515560 1.501418 0.000000 14 C 2.809129 2.509873 1.362891 0.000000 15 C 2.513591 3.023514 2.514290 1.490598 0.000000 16 C 1.536014 2.536690 2.814211 2.496851 1.535658 17 H 1.103926 2.182731 3.448737 3.878215 3.477175 18 H 2.183055 1.108224 2.142055 3.222287 3.875734 19 H 2.928645 3.664264 3.238723 2.150085 1.108104 20 H 2.174807 2.752974 3.002275 2.886430 2.176962 21 H 4.311426 3.724088 2.780812 2.682205 3.205034 22 H 6.275487 5.207205 4.533762 5.080050 5.905151 23 H 6.560705 5.162163 4.328079 5.110036 6.379589 24 H 4.457287 2.917547 2.845502 4.153084 5.325510 25 H 2.185436 1.107995 2.147040 3.245352 3.702627 26 H 1.107329 2.179157 2.940355 3.031479 2.723157 27 H 2.184357 3.497849 3.890149 3.441812 2.180959 28 H 3.466657 3.910914 3.238612 2.122813 1.111178 29 H 3.878533 3.500328 2.148194 1.091113 2.181626 30 H 5.833754 4.719884 3.348521 3.511491 4.853325 16 17 18 19 20 16 C 0.000000 17 H 2.181583 0.000000 18 H 3.474252 2.629825 0.000000 19 H 2.186878 3.869228 4.316540 0.000000 20 H 1.106895 2.553063 3.819186 3.080462 0.000000 21 H 3.609820 5.036999 4.670929 4.247259 3.051691 22 H 6.008056 6.757769 5.870928 6.953293 5.268969 23 H 6.714107 7.178536 5.415118 7.248137 6.312008 24 H 5.236473 4.902989 2.732251 6.057874 5.104890 25 H 2.973081 2.409457 1.771579 4.506407 2.778952 26 H 2.171178 1.770002 2.400347 2.712311 3.087784 27 H 1.103810 2.478865 4.331009 2.432072 1.770387 28 H 2.180063 4.325237 4.850218 1.769767 2.418493 29 H 3.475826 4.959475 4.085626 2.582815 3.825843 30 H 5.709821 6.741463 5.104534 5.530820 5.587408 21 22 23 24 25 21 H 0.000000 22 H 2.841292 0.000000 23 H 3.970822 2.438662 0.000000 24 H 4.319748 4.146504 3.032050 0.000000 25 H 3.632656 4.645530 4.862886 2.683740 0.000000 26 H 5.066520 7.141983 7.174714 4.959715 3.070484 27 H 4.528599 6.974316 7.802667 6.291001 3.905325 28 H 2.938383 5.771999 6.543439 5.963024 4.408396 29 H 2.894496 5.222159 5.063206 4.620250 4.208402 30 H 3.098366 3.532225 2.520619 3.791481 4.919329 26 27 28 29 30 26 H 0.000000 27 H 2.549275 0.000000 28 H 3.791721 2.610653 0.000000 29 H 3.975805 4.327957 2.452545 0.000000 30 H 6.211830 6.746982 4.926198 3.017371 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7530600 0.6485514 0.5843436 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5356395387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000084 0.000362 0.000134 Rot= 1.000000 -0.000063 0.000031 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805663627700E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.81D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.36D-03 Max=2.74D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.15D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.49D-05 Max=2.17D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.68D-06 Max=4.62D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.25D-07 Max=7.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.69D-08 Max=9.24D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.47D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400464 0.000101321 -0.000035481 2 6 0.002498790 -0.000628441 -0.001360093 3 6 0.004979996 0.000606167 -0.000764081 4 6 0.000544679 -0.001831570 -0.001209155 5 6 -0.001493188 0.000524945 -0.000161032 6 6 -0.001433132 0.002432273 0.001347454 7 1 -0.000046690 -0.000172925 0.000024620 8 1 0.000231460 -0.000032527 -0.000028519 9 1 -0.000068369 0.000114142 0.000047644 10 1 -0.000397579 0.000262406 0.000194197 11 6 0.001156200 0.001260728 0.000858338 12 6 0.001801421 -0.001920465 0.000233123 13 6 0.000077295 -0.003013134 -0.000062918 14 6 -0.001649545 -0.002108363 0.001400108 15 6 -0.004437395 0.001761156 -0.000901823 16 6 -0.002098002 0.001452020 0.000167410 17 1 0.000262460 0.000151497 0.000109982 18 1 0.000282942 -0.000164799 0.000032689 19 1 -0.000295260 0.000560607 -0.000156115 20 1 -0.000188505 -0.000054552 -0.000027985 21 1 0.000137428 -0.000078664 -0.000290058 22 1 0.000104583 0.000076148 -0.000045834 23 1 0.000048299 0.000430744 0.000226124 24 1 -0.000306972 -0.000019060 -0.000074615 25 1 0.000206252 -0.000262482 0.000009310 26 1 0.000098865 0.000260958 0.000110328 27 1 -0.000199880 0.000297583 0.000035984 28 1 -0.000788639 0.000067997 -0.000225188 29 1 -0.000077807 -0.000402859 0.000393344 30 1 0.000649830 0.000329147 0.000152246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979996 RMS 0.001126718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 33 Maximum DWI gradient std dev = 0.002969106 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 2.63020 # 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 2.258038 -0.484981 1.287271 2 6 0 1.470462 -1.579728 0.467213 3 6 0 1.449098 -0.941389 -0.882617 4 6 0 0.885540 0.330092 -0.852888 5 6 0 1.961998 1.340629 -0.612143 6 6 0 2.911602 0.646806 0.436954 7 1 0 1.549985 -0.021392 1.996900 8 1 0 1.995204 -2.546379 0.475502 9 1 0 2.532902 1.603487 -1.518577 10 1 0 3.317741 1.412114 1.117982 11 6 0 -2.693430 1.142892 0.477619 12 6 0 -1.216995 1.482631 0.189470 13 6 0 -0.530804 0.374000 -0.555720 14 6 0 -1.182592 -0.760831 -0.933373 15 6 0 -2.449124 -1.232474 -0.303878 16 6 0 -2.851666 -0.332640 0.873625 17 1 0 -3.084074 1.799151 1.274738 18 1 0 -1.155459 2.417423 -0.402586 19 1 0 -3.264978 -1.282853 -1.052083 20 1 0 -2.214588 -0.553816 1.751345 21 1 0 0.479851 -1.747155 0.921105 22 1 0 3.043088 -0.977771 1.882522 23 1 0 3.772756 0.220635 -0.110153 24 1 0 1.550415 2.279978 -0.208538 25 1 0 -0.682042 1.683430 1.138812 26 1 0 -3.304096 1.349014 -0.422827 27 1 0 -3.890576 -0.543488 1.181130 28 1 0 -2.299881 -2.274689 0.051070 29 1 0 -0.757033 -1.450826 -1.663674 30 1 0 2.266374 -1.188355 -1.549120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578368 0.000000 3 C 2.360319 1.493310 0.000000 4 C 2.669901 2.394204 1.391095 0.000000 5 C 2.651087 3.152000 2.354534 1.495964 0.000000 6 C 1.559206 2.652406 2.530326 2.422588 1.575990 7 H 1.104458 2.185104 3.024598 2.947257 2.971862 8 H 2.231011 1.099926 2.172260 3.357091 4.036447 9 H 3.508565 3.899359 2.838215 2.185973 1.103018 10 H 2.179586 3.575900 3.610152 3.312205 2.199200 11 C 5.274708 4.975014 4.832702 3.903834 4.785362 12 C 4.141560 4.083823 3.759428 2.614481 3.281577 13 C 3.451392 2.978004 2.399400 1.447849 2.674251 14 C 4.104301 3.109812 2.638365 2.339607 3.795757 15 C 5.024726 4.009778 3.951684 3.723306 5.116042 16 C 5.128683 4.516767 4.685247 4.169744 5.308361 17 H 5.809955 5.728238 5.719649 4.737379 5.406792 18 H 4.788688 4.860991 4.277355 2.953879 3.304836 19 H 6.050859 4.982046 4.729465 4.457361 5.864937 20 H 4.497164 4.034982 4.528859 4.144166 5.159347 21 H 2.211134 1.102434 2.200481 2.761628 3.752602 22 H 1.101576 2.199683 3.191883 3.721288 3.573105 23 H 2.178315 2.979131 2.710422 2.983229 2.187516 24 H 3.222293 3.919230 3.292696 2.158541 1.102122 25 H 3.656244 3.966424 3.939239 2.873274 3.189719 26 H 6.101255 5.671517 5.296245 4.333152 5.269503 27 H 6.149809 5.506741 5.738423 5.264186 6.404557 28 H 5.050334 3.856375 4.087091 4.212948 5.627965 29 H 4.328001 3.085292 2.395119 2.554817 4.036221 30 H 2.922313 2.202781 1.083124 2.167284 2.714098 6 7 8 9 10 6 C 0.000000 7 H 2.175758 0.000000 8 H 3.322303 2.981347 0.000000 9 H 2.209696 3.995615 4.635392 0.000000 10 H 1.102018 2.439754 4.222741 2.757543 0.000000 11 C 5.627090 4.655141 5.966072 5.613510 6.051175 12 C 4.219618 3.631126 5.160713 4.122349 4.629357 13 C 3.593047 3.316910 3.996592 3.438753 4.323223 14 C 4.541109 4.074340 3.907877 4.442674 5.402106 15 C 5.728692 4.770028 4.699556 5.859927 6.501712 16 C 5.862189 4.553367 5.343341 6.201999 6.416031 17 H 6.162622 5.030944 6.732122 6.276250 6.415419 18 H 4.514522 4.361741 5.944497 3.938520 4.830352 19 H 6.640103 5.837076 5.621346 6.493380 7.436681 20 H 5.426503 3.809958 4.829123 6.155079 5.905310 21 H 3.446573 2.297994 1.770202 4.625351 4.251277 22 H 2.178578 1.776822 2.353358 4.300076 2.524183 23 H 1.105682 3.072289 3.340516 2.330917 1.770586 24 H 2.221878 3.187517 4.894841 1.771757 2.374086 25 H 3.805453 2.936781 5.049644 4.171807 4.009029 26 H 6.314050 5.594211 6.638047 5.944407 6.799030 27 H 6.945518 5.526099 6.257147 7.291021 7.469150 28 H 5.986952 4.866731 4.324548 6.392170 6.803565 29 H 4.719279 4.556909 3.653919 4.491498 5.704194 30 H 2.780040 3.801219 2.452928 2.804701 3.870561 11 12 13 14 15 11 C 0.000000 12 C 1.542178 0.000000 13 C 2.517129 1.501742 0.000000 14 C 2.810283 2.509000 1.362091 0.000000 15 C 2.512526 3.022140 2.514783 1.490911 0.000000 16 C 1.535921 2.536814 2.815807 2.496878 1.535661 17 H 1.103937 2.182653 3.449756 3.878775 3.476484 18 H 2.182784 1.108220 2.142247 3.222385 3.873636 19 H 2.924191 3.658359 3.235312 2.150100 1.108137 20 H 2.174967 2.753500 3.003085 2.883675 2.177045 21 H 4.314947 3.721035 2.775200 2.678739 3.216267 22 H 6.275237 5.202722 4.532661 5.082588 5.916892 23 H 6.558017 5.155582 4.329282 5.118246 6.392249 24 H 4.446796 2.907358 2.843371 4.152256 5.323788 25 H 2.185185 1.108037 2.146839 3.243287 3.702219 26 H 1.107341 2.179163 2.942696 3.035273 2.721986 27 H 2.184483 3.498083 3.891850 3.442606 2.181223 28 H 3.466510 3.912704 3.242435 2.123495 1.111069 29 H 3.880998 3.500126 2.146796 1.091116 2.181718 30 H 5.843118 4.721305 3.354400 3.529488 4.877344 16 17 18 19 20 16 C 0.000000 17 H 2.181613 0.000000 18 H 3.474000 2.629683 0.000000 19 H 2.186798 3.865950 4.308591 0.000000 20 H 1.106878 2.553353 3.819611 3.081237 0.000000 21 H 3.619684 5.040129 4.665845 4.258262 3.061594 22 H 6.015163 6.754466 5.863178 6.963956 5.276372 23 H 6.719888 7.171175 5.403582 7.257921 6.317692 24 H 5.232128 4.889763 2.716303 6.049243 5.103604 25 H 2.973571 2.408656 1.771660 4.502267 2.780136 26 H 2.171046 1.769960 2.399697 2.706329 3.087849 27 H 1.103789 2.479348 4.330821 2.434188 1.770364 28 H 2.180051 4.325332 4.850920 1.769774 2.420664 29 H 3.475013 4.961022 4.088085 2.586899 3.819875 30 H 5.726803 6.747344 5.101481 5.554442 5.601314 21 22 23 24 25 21 H 0.000000 22 H 2.843670 0.000000 23 H 3.972268 2.437077 0.000000 24 H 4.317407 4.148919 3.031398 0.000000 25 H 3.628540 4.638069 4.852310 2.674899 0.000000 26 H 5.070569 7.142500 7.173063 4.947615 3.070133 27 H 4.540601 6.982567 7.808838 6.285500 3.905847 28 H 2.960095 5.795130 6.567310 5.969687 4.412175 29 H 2.880760 5.219216 5.072101 4.621757 4.205129 30 H 3.099344 3.524740 2.514969 3.786699 4.915819 26 27 28 29 30 26 H 0.000000 27 H 2.549157 0.000000 28 H 3.790020 2.608525 0.000000 29 H 3.983257 4.328425 2.449383 0.000000 30 H 6.223898 6.765954 4.958973 3.036940 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534091 0.6476361 0.5836623 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4629533597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000087 0.000369 0.000118 Rot= 1.000000 -0.000067 0.000030 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799531065506E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.35D-03 Max=2.71D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.64D-06 Max=4.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=5.10D-07 Max=6.84D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 71 RMS=9.37D-08 Max=8.98D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 5 RMS=1.43D-08 Max=1.39D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=1.55D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403444 0.000134259 -0.000048408 2 6 0.002607635 -0.000651923 -0.001340145 3 6 0.004501828 0.000449563 -0.000793761 4 6 0.000486852 -0.001780622 -0.001087510 5 6 -0.001544546 0.000507842 -0.000119768 6 6 -0.001491615 0.002459693 0.001362214 7 1 -0.000049210 -0.000173747 0.000021047 8 1 0.000265844 -0.000022249 -0.000045208 9 1 -0.000075437 0.000107389 0.000047647 10 1 -0.000406564 0.000263513 0.000194406 11 6 0.001206035 0.001277877 0.000833682 12 6 0.001810938 -0.001862893 0.000224823 13 6 0.000108800 -0.002945129 -0.000007154 14 6 -0.001488315 -0.002143226 0.001405526 15 6 -0.004234415 0.001747159 -0.000920190 16 6 -0.002026815 0.001464208 0.000078248 17 1 0.000266547 0.000147106 0.000111447 18 1 0.000283255 -0.000161416 0.000030494 19 1 -0.000267782 0.000556870 -0.000160035 20 1 -0.000191322 -0.000052192 -0.000029999 21 1 0.000161957 -0.000110132 -0.000266058 22 1 0.000105141 0.000084656 -0.000042924 23 1 0.000041338 0.000436861 0.000228087 24 1 -0.000305924 -0.000017112 -0.000075409 25 1 0.000205551 -0.000255119 0.000008895 26 1 0.000103206 0.000266087 0.000110496 27 1 -0.000195535 0.000296795 0.000019071 28 1 -0.000775121 0.000074912 -0.000224855 29 1 -0.000078251 -0.000390197 0.000373568 30 1 0.000572479 0.000291168 0.000111775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501828 RMS 0.001090672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 28 Maximum DWI gradient std dev = 0.003009497 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 2.80555 # 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 2.258956 -0.484651 1.287145 2 6 0 1.476503 -1.581250 0.464188 3 6 0 1.458861 -0.940534 -0.884436 4 6 0 0.886569 0.326103 -0.855236 5 6 0 1.958433 1.341764 -0.612389 6 6 0 2.908127 0.652419 0.440058 7 1 0 1.548489 -0.026037 1.997541 8 1 0 2.002851 -2.546890 0.474063 9 1 0 2.530819 1.606309 -1.517343 10 1 0 3.306759 1.419536 1.123458 11 6 0 -2.690640 1.145817 0.479487 12 6 0 -1.212862 1.478458 0.189979 13 6 0 -0.530551 0.367357 -0.555669 14 6 0 -1.185791 -0.765667 -0.930163 15 6 0 -2.458540 -1.228476 -0.305963 16 6 0 -2.856202 -0.329295 0.873709 17 1 0 -3.076872 1.803181 1.277865 18 1 0 -1.147778 2.413166 -0.401828 19 1 0 -3.272505 -1.267865 -1.056946 20 1 0 -2.219712 -0.555234 1.750621 21 1 0 0.484423 -1.750548 0.914247 22 1 0 3.045990 -0.975408 1.881433 23 1 0 3.774095 0.232374 -0.104155 24 1 0 1.542070 2.279681 -0.210542 25 1 0 -0.676448 1.676652 1.139104 26 1 0 -3.301343 1.356305 -0.419936 27 1 0 -3.895954 -0.535501 1.181455 28 1 0 -2.320575 -2.273371 0.045281 29 1 0 -0.758877 -1.461517 -1.654076 30 1 0 2.281421 -1.181047 -1.546898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578613 0.000000 3 C 2.358759 1.493190 0.000000 4 C 2.670311 2.393093 1.390229 0.000000 5 C 2.652232 3.152028 2.352119 1.496473 0.000000 6 C 1.559458 2.653188 2.528271 2.423007 1.576312 7 H 1.104424 2.185187 3.024918 2.949657 2.975007 8 H 2.231484 1.099819 2.172976 3.356666 4.037819 9 H 3.508729 3.898536 2.834797 2.186520 1.102974 10 H 2.179590 3.576197 3.607810 3.311819 2.199363 11 C 5.273446 4.980182 4.840610 3.905105 4.779589 12 C 4.136555 4.082852 3.760849 2.613046 3.274078 13 C 3.450106 2.977489 2.403419 1.449025 2.673523 14 C 4.106300 3.114032 2.650821 2.343555 3.798471 15 C 5.034485 4.025189 3.970336 3.729366 5.119539 16 C 5.134189 4.528513 4.699410 4.174582 5.308637 17 H 5.805629 5.731463 5.725067 4.737167 5.398172 18 H 4.780774 4.857179 4.274901 2.949573 3.292534 19 H 6.058485 4.996512 4.745811 4.458623 5.862636 20 H 4.503138 4.045938 4.541352 4.149244 5.161328 21 H 2.211451 1.102468 2.200207 2.757765 3.750429 22 H 1.101564 2.199753 3.189079 3.721072 3.573683 23 H 2.178414 2.981807 2.710140 2.985081 2.187619 24 H 3.224674 3.919994 3.291025 2.159116 1.102057 25 H 3.648252 3.962907 3.937501 2.871306 3.181584 26 H 6.100833 5.677915 5.305730 4.334676 5.263315 27 H 6.156027 5.520086 5.753781 5.269060 6.404361 28 H 5.070883 3.882308 4.113997 4.225396 5.640181 29 H 4.325779 3.081932 2.404606 2.557582 4.040701 30 H 2.918436 2.202845 1.083194 2.166912 2.709650 6 7 8 9 10 6 C 0.000000 7 H 2.175930 0.000000 8 H 3.325095 2.980291 0.000000 9 H 2.209907 3.997992 4.636110 0.000000 10 H 1.102004 2.438280 4.225450 2.758768 0.000000 11 C 5.620604 4.652736 5.972016 5.609191 6.038081 12 C 4.210395 3.627099 5.159936 4.116605 4.615390 13 C 3.591273 3.316030 3.996412 3.439739 4.318738 14 C 4.544077 4.073670 3.913060 4.447947 5.401432 15 C 5.735454 4.775801 4.717062 5.864908 6.503375 16 C 5.863387 4.555905 5.356103 6.203522 6.411152 17 H 6.151942 5.025728 6.735934 6.268823 6.397013 18 H 4.501040 4.356207 5.941027 3.927781 4.812140 19 H 6.642945 5.840720 5.639971 6.492411 7.433908 20 H 5.428695 3.813182 4.840076 6.157873 5.902112 21 H 3.445787 2.297761 1.770183 4.622646 4.249562 22 H 2.178620 1.776877 2.353378 4.299110 2.525525 23 H 1.105669 3.072007 3.346035 2.330351 1.770534 24 H 2.222021 3.192493 4.896611 1.771661 2.373507 25 H 3.793007 2.930258 5.045714 4.165119 3.991527 26 H 6.308135 5.592489 6.645949 5.939774 6.786241 27 H 6.946678 5.528789 6.272319 7.292069 7.463551 28 H 6.004617 4.881751 4.353238 6.405446 6.816665 29 H 4.722398 4.551797 3.651596 4.500262 5.704784 30 H 2.775311 3.799248 2.455079 2.798648 3.865896 11 12 13 14 15 11 C 0.000000 12 C 1.542172 0.000000 13 C 2.518638 1.502027 0.000000 14 C 2.811664 2.508296 1.361370 0.000000 15 C 2.511587 3.020788 2.515189 1.491210 0.000000 16 C 1.535831 2.536932 2.817286 2.496928 1.535672 17 H 1.103952 2.182539 3.450680 3.879505 3.475887 18 H 2.182502 1.108220 2.142422 3.222664 3.871542 19 H 2.919769 3.652292 3.231647 2.150035 1.108180 20 H 2.175116 2.754134 3.003900 2.880951 2.177116 21 H 4.319604 3.719115 2.770622 2.676089 3.228391 22 H 6.274868 5.198104 4.531460 5.084980 5.928625 23 H 6.554984 5.148687 4.330365 5.126289 6.404728 24 H 4.435947 2.896900 2.841101 4.151292 5.321762 25 H 2.184914 1.108087 2.146577 3.241329 3.701869 26 H 1.107350 2.179145 2.945120 3.039516 2.721102 27 H 2.184575 3.498290 3.893416 3.443383 2.181463 28 H 3.466458 3.914612 3.246348 2.124241 1.110952 29 H 3.883554 3.500013 2.145556 1.091106 2.181873 30 H 5.851660 4.722258 3.359654 3.546049 4.899939 16 17 18 19 20 16 C 0.000000 17 H 2.181626 0.000000 18 H 3.473730 2.629611 0.000000 19 H 2.186699 3.862763 4.300423 0.000000 20 H 1.106862 2.553497 3.820141 3.081987 0.000000 21 H 3.630617 5.044208 4.661829 4.270022 3.072563 22 H 6.022361 6.750873 5.855202 6.974451 5.284058 23 H 6.725513 7.163321 5.391594 7.267261 6.323467 24 H 5.227538 4.876170 2.699942 6.040001 5.102344 25 H 2.974152 2.407759 1.771743 4.498035 2.781534 26 H 2.170925 1.769919 2.398984 2.700534 3.087916 27 H 1.103772 2.479844 4.330576 2.436284 1.770346 28 H 2.180051 4.325451 4.851700 1.769778 2.422881 29 H 3.474247 4.962624 4.090542 2.590828 3.814098 30 H 5.742821 6.752497 5.097937 5.576171 5.614755 21 22 23 24 25 21 H 0.000000 22 H 2.845684 0.000000 23 H 3.973797 2.435453 0.000000 24 H 4.315845 4.151354 3.030630 0.000000 25 H 3.625449 4.630444 4.841380 2.665898 0.000000 26 H 5.075885 7.142955 7.171106 4.935091 3.069739 27 H 4.553618 6.990999 7.814862 6.279730 3.906486 28 H 2.982694 5.818607 6.591365 5.976267 4.416139 29 H 2.868034 5.216621 5.081275 4.623280 4.201993 30 H 3.100124 3.518566 2.511442 3.782741 4.912233 26 27 28 29 30 26 H 0.000000 27 H 2.548911 0.000000 28 H 3.788520 2.606319 0.000000 29 H 3.990909 4.328855 2.446594 0.000000 30 H 6.235019 6.783848 4.990649 3.055089 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536416 0.6467902 0.5830135 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3932532609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000088 0.000375 0.000102 Rot= 1.000000 -0.000070 0.000029 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793577380181E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=1.01D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.69D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.41D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.16D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.15D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.61D-06 Max=4.35D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.96D-07 Max=6.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=9.10D-08 Max=8.77D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=1.41D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.60D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399841 0.000160676 -0.000060524 2 6 0.002694831 -0.000677685 -0.001317133 3 6 0.004094191 0.000317104 -0.000813820 4 6 0.000433207 -0.001737859 -0.000972914 5 6 -0.001585699 0.000485715 -0.000092768 6 6 -0.001542394 0.002466932 0.001362138 7 1 -0.000051878 -0.000173743 0.000016928 8 1 0.000294792 -0.000013426 -0.000058793 9 1 -0.000081601 0.000100074 0.000046429 10 1 -0.000413044 0.000262451 0.000192741 11 6 0.001240771 0.001287274 0.000807825 12 6 0.001807034 -0.001798309 0.000223272 13 6 0.000130697 -0.002870844 0.000052483 14 6 -0.001352510 -0.002149712 0.001403912 15 6 -0.004035429 0.001727507 -0.000933432 16 6 -0.001957319 0.001469233 -0.000003982 17 1 0.000267990 0.000142176 0.000112097 18 1 0.000281764 -0.000157625 0.000028470 19 1 -0.000242113 0.000548705 -0.000162253 20 1 -0.000193263 -0.000049606 -0.000031902 21 1 0.000182728 -0.000137338 -0.000245187 22 1 0.000104589 0.000092302 -0.000039668 23 1 0.000034063 0.000439669 0.000228353 24 1 -0.000303630 -0.000015595 -0.000076990 25 1 0.000203298 -0.000246422 0.000009082 26 1 0.000106842 0.000269302 0.000109885 27 1 -0.000190906 0.000294784 0.000003768 28 1 -0.000757188 0.000081597 -0.000223135 29 1 -0.000077356 -0.000377191 0.000356722 30 1 0.000507693 0.000259855 0.000078395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094191 RMS 0.001057818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 28 Maximum DWI gradient std dev = 0.003091500 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 2.98092 # 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 2.259884 -0.484258 1.286988 2 6 0 1.482898 -1.582874 0.461132 3 6 0 1.468026 -0.939939 -0.886346 4 6 0 0.887507 0.322091 -0.857393 5 6 0 1.954681 1.342874 -0.612594 6 6 0 2.904442 0.658188 0.443234 7 1 0 1.546865 -0.030797 1.998092 8 1 0 2.011453 -2.547197 0.472241 9 1 0 2.528515 1.609002 -1.516121 10 1 0 3.295321 1.427134 1.129041 11 6 0 -2.687707 1.148839 0.481347 12 6 0 -1.208633 1.474321 0.190507 13 6 0 -0.530244 0.360706 -0.555476 14 6 0 -1.188786 -0.770633 -0.926874 15 6 0 -2.467767 -1.224413 -0.308132 16 6 0 -2.860709 -0.325850 0.873612 17 1 0 -3.069459 1.807190 1.281093 18 1 0 -1.139939 2.408900 -0.401101 19 1 0 -3.279582 -1.252718 -1.062009 20 1 0 -2.225023 -0.556623 1.749831 21 1 0 0.489659 -1.754738 0.907725 22 1 0 3.048952 -0.972780 1.880410 23 1 0 3.775291 0.244478 -0.098010 24 1 0 1.533566 2.279416 -0.212656 25 1 0 -0.670775 1.669934 1.139415 26 1 0 -3.298427 1.363873 -0.416997 27 1 0 -3.901359 -0.527359 1.181385 28 1 0 -2.341321 -2.271872 0.039404 29 1 0 -0.760755 -1.472128 -1.644625 30 1 0 2.295173 -1.174294 -1.545389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578829 0.000000 3 C 2.357555 1.493079 0.000000 4 C 2.670578 2.392048 1.389446 0.000000 5 C 2.653295 3.152058 2.350109 1.496925 0.000000 6 C 1.559666 2.653953 2.526872 2.423348 1.576583 7 H 1.104397 2.185242 3.025349 2.951792 2.978081 8 H 2.231871 1.099733 2.173557 3.356188 4.038904 9 H 3.508749 3.897554 2.831670 2.187001 1.102937 10 H 2.179564 3.576470 3.606082 3.311285 2.199479 11 C 5.272069 4.985640 4.848061 3.906135 4.773481 12 C 4.131454 4.082159 3.762017 2.611423 3.266314 13 C 3.448688 2.977203 2.407122 1.450056 2.672596 14 C 4.108104 3.118363 2.662509 2.347310 3.800930 15 C 5.044097 4.040794 3.988198 3.735134 5.122666 16 C 5.139693 4.540613 4.713014 4.179154 5.308618 17 H 5.801092 5.734878 5.730033 4.736689 5.389214 18 H 4.772714 4.853553 4.272197 2.945083 3.279911 19 H 6.065806 5.011006 4.761142 4.459431 5.859742 20 H 4.509307 4.057415 4.553567 4.154227 5.163242 21 H 2.211709 1.102500 2.199953 2.754477 3.748715 22 H 1.101559 2.199793 3.186745 3.720766 3.574179 23 H 2.178470 2.984447 2.710680 2.986968 2.187668 24 H 3.227130 3.920950 3.289742 2.159676 1.101998 25 H 3.640203 3.959689 3.935685 2.869175 3.173251 26 H 6.100326 5.684672 5.314783 4.336047 5.256790 27 H 6.162298 5.533814 5.768538 5.273653 6.403853 28 H 5.091475 3.908609 4.140312 4.237714 5.652179 29 H 4.323713 3.079034 2.413644 2.560415 4.045110 30 H 2.915433 2.202920 1.083250 2.166571 2.705952 6 7 8 9 10 6 C 0.000000 7 H 2.176074 0.000000 8 H 3.327577 2.979318 0.000000 9 H 2.210077 4.000284 4.636263 0.000000 10 H 1.101996 2.436784 4.227886 2.760063 0.000000 11 C 5.613762 4.650124 5.978534 5.604516 6.024415 12 C 4.200873 3.622915 5.159548 4.110596 4.600943 13 C 3.589288 3.314870 3.996540 3.440507 4.313910 14 C 4.546783 4.072661 3.918575 4.452887 5.400387 15 C 5.741896 4.781281 4.735203 5.869439 6.504564 16 C 5.864343 4.558313 5.369678 6.204693 6.405849 17 H 6.140823 5.020232 6.740222 6.261070 6.377930 18 H 4.487195 4.350536 5.937752 3.916716 4.793405 19 H 6.645260 5.843963 5.659033 6.490736 7.430455 20 H 5.430873 3.816447 4.852046 6.160561 5.898719 21 H 3.445162 2.297511 1.770168 4.620251 4.247945 22 H 2.178627 1.776920 2.353324 4.298009 2.526825 23 H 1.105657 3.071693 3.351084 2.329681 1.770508 24 H 2.222133 3.197603 4.898332 1.771553 2.372828 25 H 3.780275 2.923651 5.042188 4.158250 3.973535 26 H 6.301871 5.590583 6.654475 5.934764 6.772869 27 H 6.947612 5.531431 6.288400 7.292727 7.457546 28 H 6.022156 4.896618 4.382897 6.418423 6.829473 29 H 4.725576 4.546639 3.649936 4.508789 5.705322 30 H 2.771970 3.797868 2.456867 2.793214 3.862680 11 12 13 14 15 11 C 0.000000 12 C 1.542136 0.000000 13 C 2.520079 1.502278 0.000000 14 C 2.813223 2.507739 1.360714 0.000000 15 C 2.510771 3.019474 2.515507 1.491493 0.000000 16 C 1.535744 2.537046 2.818638 2.496980 1.535688 17 H 1.103972 2.182396 3.451509 3.880364 3.475382 18 H 2.182212 1.108222 2.142582 3.223081 3.869461 19 H 2.915431 3.646144 3.227781 2.149906 1.108231 20 H 2.175253 2.754864 3.004698 2.878253 2.177172 21 H 4.325299 3.718255 2.766996 2.674209 3.241284 22 H 6.274384 5.193372 4.530162 5.087251 5.940305 23 H 6.551630 5.141522 4.331329 5.134152 6.416974 24 H 4.424815 2.886239 2.838712 4.150194 5.319455 25 H 2.184630 1.108144 2.146272 3.239484 3.701596 26 H 1.107358 2.179105 2.947602 3.044122 2.720491 27 H 2.184638 3.498476 3.894838 3.444124 2.181681 28 H 3.466492 3.916603 3.250285 2.125030 1.110829 29 H 3.886176 3.499981 2.144449 1.091087 2.182078 30 H 5.859495 4.722833 3.364392 3.561386 4.921271 16 17 18 19 20 16 C 0.000000 17 H 2.181622 0.000000 18 H 3.473442 2.629616 0.000000 19 H 2.186588 3.859704 4.292122 0.000000 20 H 1.106848 2.553507 3.820764 3.082708 0.000000 21 H 3.642506 5.049164 4.658809 4.282413 3.084497 22 H 6.029614 6.747026 5.847038 6.984736 5.291980 23 H 6.730959 7.155039 5.379226 7.276133 6.329301 24 H 5.222743 4.862317 2.683265 6.030238 5.101124 25 H 2.974830 2.406782 1.771828 4.493778 2.783137 26 H 2.170814 1.769878 2.398209 2.694985 3.087984 27 H 1.103758 2.480346 4.330279 2.438354 1.770336 28 H 2.180062 4.325590 4.852524 1.769780 2.425112 29 H 3.473511 4.964259 4.092983 2.594624 3.808485 30 H 5.757997 6.757034 5.093983 5.596221 5.627802 21 22 23 24 25 21 H 0.000000 22 H 2.847377 0.000000 23 H 3.975393 2.433810 0.000000 24 H 4.315020 4.153805 3.029760 0.000000 25 H 3.623350 4.622702 4.830180 2.656819 0.000000 26 H 5.082344 7.143336 7.168841 4.922209 3.069308 27 H 4.567536 6.999561 7.820712 6.273735 3.907241 28 H 3.005970 5.842259 6.615424 5.982685 4.420247 29 H 2.856203 5.214315 5.090625 4.624773 4.198991 30 H 3.100736 3.513529 2.509695 3.779462 4.908630 26 27 28 29 30 26 H 0.000000 27 H 2.548551 0.000000 28 H 3.787215 2.604068 0.000000 29 H 3.998719 4.329239 2.444122 0.000000 30 H 6.245312 6.800796 5.021287 3.072010 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537718 0.6460091 0.5823942 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3265134095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000088 0.000378 0.000087 Rot= 1.000000 -0.000072 0.000028 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.787788614406E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=1.00D-01 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.34D-03 Max=2.67D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.14D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.57D-06 Max=4.23D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.84D-07 Max=6.21D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.88D-08 Max=8.59D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.19D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.64D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391098 0.000180985 -0.000071682 2 6 0.002762605 -0.000703552 -0.001292309 3 6 0.003749044 0.000207312 -0.000824816 4 6 0.000384304 -0.001700857 -0.000867017 5 6 -0.001616056 0.000459916 -0.000077638 6 6 -0.001584824 0.002457000 0.001350254 7 1 -0.000054570 -0.000173038 0.000012440 8 1 0.000318640 -0.000005864 -0.000069685 9 1 -0.000086754 0.000092401 0.000044258 10 1 -0.000417273 0.000259560 0.000189636 11 6 0.001261633 0.001289520 0.000781201 12 6 0.001791592 -0.001730280 0.000226981 13 6 0.000145490 -0.002792215 0.000112726 14 6 -0.001238495 -0.002134196 0.001396611 15 6 -0.003842948 0.001703627 -0.000941161 16 6 -0.001891311 0.001468247 -0.000078114 17 1 0.000267170 0.000136922 0.000111989 18 1 0.000278760 -0.000153582 0.000026730 19 1 -0.000218399 0.000537251 -0.000163049 20 1 -0.000194575 -0.000046839 -0.000033562 21 1 0.000200098 -0.000160438 -0.000227280 22 1 0.000103089 0.000099010 -0.000036171 23 1 0.000026770 0.000439681 0.000227301 24 1 -0.000300142 -0.000014428 -0.000079150 25 1 0.000199747 -0.000237003 0.000009772 26 1 0.000109765 0.000270772 0.000108609 27 1 -0.000186206 0.000291782 -0.000009919 28 1 -0.000736142 0.000087855 -0.000220243 29 1 -0.000075809 -0.000363894 0.000341965 30 1 0.000453697 0.000234346 0.000051321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842948 RMS 0.001027400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.003188334 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 3.15629 # 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 2.260812 -0.483813 1.286801 2 6 0 1.489611 -1.584603 0.458051 3 6 0 1.476682 -0.939569 -0.888327 4 6 0 0.888358 0.318052 -0.859366 5 6 0 1.950766 1.343950 -0.612780 6 6 0 2.900563 0.664074 0.446458 7 1 0 1.545109 -0.035654 1.998536 8 1 0 2.020912 -2.547327 0.470091 9 1 0 2.526014 1.611545 -1.514936 10 1 0 3.283483 1.434856 1.134687 11 6 0 -2.684657 1.151942 0.483194 12 6 0 -1.204337 1.470236 0.191063 13 6 0 -0.529896 0.354068 -0.555134 14 6 0 -1.191609 -0.775681 -0.923520 15 6 0 -2.476794 -1.220298 -0.310371 16 6 0 -2.865186 -0.322320 0.873344 17 1 0 -3.061893 1.811159 1.284400 18 1 0 -1.131988 2.404637 -0.400399 19 1 0 -3.286218 -1.237507 -1.067232 20 1 0 -2.230510 -0.557972 1.748979 21 1 0 0.495488 -1.759651 0.901496 22 1 0 3.051947 -0.969905 1.879465 23 1 0 3.776333 0.256876 -0.091749 24 1 0 1.524943 2.279174 -0.214897 25 1 0 -0.665062 1.663305 1.139760 26 1 0 -3.295364 1.371672 -0.414031 27 1 0 -3.906783 -0.519091 1.180944 28 1 0 -2.362012 -2.270185 0.033469 29 1 0 -0.762649 -1.482633 -1.635298 30 1 0 2.307832 -1.167993 -1.544486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579024 0.000000 3 C 2.356641 1.492974 0.000000 4 C 2.670701 2.391065 1.388731 0.000000 5 C 2.654290 3.152106 2.348434 1.497325 0.000000 6 C 1.559840 2.654707 2.526016 2.423608 1.576811 7 H 1.104375 2.185273 3.025843 2.953647 2.981080 8 H 2.232186 1.099664 2.174022 3.355671 4.039748 9 H 3.508645 3.896431 2.828766 2.187422 1.102907 10 H 2.179515 3.576723 3.604859 3.310607 2.199554 11 C 5.270592 4.991375 4.855124 3.906952 4.767092 12 C 4.126282 4.081750 3.762992 2.609655 3.258341 13 C 3.447146 2.977146 2.410575 1.450965 2.671493 14 C 4.109734 3.122826 2.673551 2.350879 3.803145 15 C 5.053541 4.056546 4.005349 3.740610 5.125437 16 C 5.145181 4.553031 4.726130 4.183474 5.308334 17 H 5.796386 5.738489 5.734624 4.735988 5.379993 18 H 4.764543 4.850130 4.269303 2.940456 3.267037 19 H 6.072813 5.025486 4.775562 4.459827 5.856316 20 H 4.515648 4.069369 4.565553 4.159112 5.165102 21 H 2.211921 1.102528 2.199715 2.751696 3.747427 22 H 1.101559 2.199811 3.184817 3.720369 3.574607 23 H 2.178491 2.987042 2.711902 2.988876 2.187670 24 H 3.229659 3.922102 3.288791 2.160227 1.101944 25 H 3.632144 3.956798 3.933848 2.866936 3.164797 26 H 6.099732 5.691755 5.323459 4.337276 5.249966 27 H 6.168604 5.547879 5.782767 5.277978 6.403065 28 H 5.111993 3.935136 4.166032 4.249827 5.663891 29 H 4.321761 3.076554 2.422290 2.563272 4.049412 30 H 2.913159 2.202999 1.083296 2.166247 2.702856 6 7 8 9 10 6 C 0.000000 7 H 2.176195 0.000000 8 H 3.329780 2.978428 0.000000 9 H 2.210216 4.002491 4.635912 0.000000 10 H 1.101994 2.435278 4.230077 2.761427 0.000000 11 C 5.606607 4.647318 5.985578 5.599540 6.010255 12 C 4.191101 3.618580 5.159545 4.104378 4.586088 13 C 3.587108 3.313421 3.996974 3.441084 4.308765 14 C 4.549242 4.071324 3.924433 4.457504 5.398994 15 C 5.748010 4.786453 4.753892 5.873534 6.505292 16 C 5.865072 4.560585 5.383979 6.205542 6.400164 17 H 6.129342 5.014497 6.744955 6.253066 6.358287 18 H 4.473052 4.344739 5.934684 3.905402 4.774237 19 H 6.647069 5.846803 5.678435 6.488419 7.426367 20 H 5.433035 3.819737 4.864943 6.163154 5.895153 21 H 3.444690 2.297252 1.770159 4.618133 4.246431 22 H 2.178604 1.776954 2.353217 4.296796 2.528078 23 H 1.105645 3.071356 3.355699 2.328925 1.770504 24 H 2.222222 3.202830 4.900031 1.771433 2.372068 25 H 3.767335 2.916987 5.039080 4.151272 3.955151 26 H 6.295287 5.588490 6.663559 5.929416 6.758974 27 H 6.948332 5.534012 6.305286 7.293028 7.451172 28 H 6.039465 4.911234 4.413329 6.431033 6.841902 29 H 4.728761 4.541393 3.648897 4.517049 5.705764 30 H 2.769775 3.796965 2.458334 2.788245 3.860658 11 12 13 14 15 11 C 0.000000 12 C 1.542076 0.000000 13 C 2.521452 1.502502 0.000000 14 C 2.814918 2.507309 1.360112 0.000000 15 C 2.510075 3.018204 2.515740 1.491756 0.000000 16 C 1.535661 2.537160 2.819863 2.497022 1.535707 17 H 1.103995 2.182230 3.452247 3.881316 3.474963 18 H 2.181916 1.108226 2.142730 3.223605 3.867397 19 H 2.911213 3.639973 3.223765 2.149726 1.108288 20 H 2.175378 2.755678 3.005468 2.875581 2.177213 21 H 4.331936 3.718372 2.764234 2.673047 3.254840 22 H 6.273790 5.188540 4.528773 5.089423 5.951896 23 H 6.547984 5.134131 4.332180 5.141835 6.428953 24 H 4.413470 2.875440 2.836223 4.148969 5.316890 25 H 2.184338 1.108206 2.145935 3.237751 3.701408 26 H 1.107364 2.179047 2.950125 3.049014 2.720131 27 H 2.184674 3.498643 3.896118 3.444819 2.181876 28 H 3.466599 3.918647 3.254198 2.125844 1.110704 29 H 3.888844 3.500017 2.143454 1.091061 2.182325 30 H 5.866730 4.723104 3.368707 3.575695 4.941500 16 17 18 19 20 16 C 0.000000 17 H 2.181603 0.000000 18 H 3.473138 2.629695 0.000000 19 H 2.186474 3.856794 4.283758 0.000000 20 H 1.106835 2.553393 3.821469 3.083396 0.000000 21 H 3.655249 5.054925 4.656705 4.295325 3.097309 22 H 6.036897 6.742957 5.838718 6.994782 5.300101 23 H 6.736219 7.146392 5.366540 7.284530 6.335173 24 H 5.217785 4.848298 2.666352 6.020032 5.099964 25 H 2.975606 2.405739 1.771915 4.489541 2.784932 26 H 2.170713 1.769837 2.397373 2.689716 3.088050 27 H 1.103748 2.480848 4.329932 2.440393 1.770330 28 H 2.180081 4.325741 4.853366 1.769780 2.427332 29 H 3.472791 4.965906 4.095394 2.598304 3.803018 30 H 5.772450 6.761057 5.089693 5.614801 5.640530 21 22 23 24 25 21 H 0.000000 22 H 2.848791 0.000000 23 H 3.977042 2.432162 0.000000 24 H 4.314884 4.156273 3.028797 0.000000 25 H 3.622192 4.614879 4.818781 2.647737 0.000000 26 H 5.089828 7.143631 7.166277 4.909030 3.068844 27 H 4.582256 7.008217 7.826375 6.267560 3.908107 28 H 3.029756 5.865952 6.639352 5.988888 4.424462 29 H 2.845166 5.212255 5.100078 4.626209 4.196117 30 H 3.101206 3.509471 2.509420 3.776729 4.905050 26 27 28 29 30 26 H 0.000000 27 H 2.548090 0.000000 28 H 3.786096 2.601797 0.000000 29 H 4.006644 4.329574 2.441922 0.000000 30 H 6.254888 6.816926 5.050962 3.087896 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538144 0.6452866 0.5818006 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2625725070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000087 0.000381 0.000073 Rot= 1.000000 -0.000074 0.000027 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.782154987263E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.98D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.65D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.40D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.48D-05 Max=2.13D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.54D-06 Max=4.11D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.73D-07 Max=5.95D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 68 RMS=8.69D-08 Max=8.42D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.38D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.66D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378580 0.000195904 -0.000081807 2 6 0.002813168 -0.000727671 -0.001266489 3 6 0.003456965 0.000117877 -0.000827921 4 6 0.000340355 -0.001667437 -0.000770511 5 6 -0.001635483 0.000431575 -0.000071938 6 6 -0.001618629 0.002432810 0.001329415 7 1 -0.000057176 -0.000171759 0.000007749 8 1 0.000337868 0.000000659 -0.000078312 9 1 -0.000090826 0.000084536 0.000041400 10 1 -0.000419507 0.000255158 0.000185466 11 6 0.001270182 0.001285269 0.000754057 12 6 0.001766509 -0.001661561 0.000234574 13 6 0.000155141 -0.002710793 0.000171121 14 6 -0.001142689 -0.002102062 0.001384753 15 6 -0.003658263 0.001676585 -0.000943335 16 6 -0.001829740 0.001462239 -0.000143706 17 1 0.000264466 0.000131530 0.000111183 18 1 0.000274536 -0.000149404 0.000025349 19 1 -0.000196624 0.000523433 -0.000162655 20 1 -0.000195454 -0.000043927 -0.000034892 21 1 0.000214466 -0.000179733 -0.000212007 22 1 0.000100809 0.000104755 -0.000032527 23 1 0.000019674 0.000437370 0.000225265 24 1 -0.000295531 -0.000013535 -0.000081698 25 1 0.000195144 -0.000227326 0.000010875 26 1 0.000112006 0.000270688 0.000106763 27 1 -0.000181573 0.000287987 -0.000022062 28 1 -0.000712996 0.000093581 -0.000216391 29 1 -0.000074053 -0.000350418 0.000328687 30 1 0.000408674 0.000213670 0.000029592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658263 RMS 0.000998752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.003285750 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.33166 # 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 2.261730 -0.483325 1.286585 2 6 0 1.496613 -1.586434 0.454950 3 6 0 1.484910 -0.939388 -0.890364 4 6 0 0.889129 0.313982 -0.861165 5 6 0 1.946709 1.344984 -0.612967 6 6 0 2.896505 0.670045 0.449709 7 1 0 1.543221 -0.040593 1.998863 8 1 0 2.031142 -2.547299 0.467657 9 1 0 2.523338 1.613924 -1.513809 10 1 0 3.271287 1.442656 1.140365 11 6 0 -2.681516 1.155112 0.485023 12 6 0 -1.199996 1.466209 0.191656 13 6 0 -0.529517 0.347454 -0.554642 14 6 0 -1.194290 -0.780773 -0.920111 15 6 0 -2.485620 -1.216142 -0.312669 16 6 0 -2.869639 -0.318714 0.872917 17 1 0 -3.054225 1.815080 1.287765 18 1 0 -1.123959 2.400383 -0.399714 19 1 0 -3.292426 -1.222306 -1.072576 20 1 0 -2.236163 -0.559274 1.748074 21 1 0 0.501847 -1.765216 0.895514 22 1 0 3.054955 -0.966799 1.878607 23 1 0 3.777218 0.269508 -0.085397 24 1 0 1.516236 2.278950 -0.217278 25 1 0 -0.659343 1.656778 1.140150 26 1 0 -3.292166 1.379663 -0.411052 27 1 0 -3.912224 -0.510721 1.180155 28 1 0 -2.382574 -2.268305 0.027501 29 1 0 -0.764555 -1.493012 -1.626079 30 1 0 2.319578 -1.162054 -1.544094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579200 0.000000 3 C 2.355960 1.492875 0.000000 4 C 2.670686 2.390142 1.388072 0.000000 5 C 2.655230 3.152181 2.347032 1.497679 0.000000 6 C 1.559988 2.655451 2.525602 2.423784 1.577002 7 H 1.104359 2.185284 3.026362 2.955220 2.984004 8 H 2.232444 1.099610 2.174389 3.355129 4.040389 9 H 3.508432 3.895185 2.826025 2.187792 1.102881 10 H 2.179447 3.576961 3.604044 3.309790 2.199595 11 C 5.269028 4.997374 4.861864 3.907586 4.760473 12 C 4.121056 4.081624 3.763826 2.607777 3.250210 13 C 3.445486 2.977315 2.413833 1.451769 2.670237 14 C 4.111211 3.127434 2.684055 2.354272 3.805135 15 C 5.062802 4.072412 4.021869 3.745805 5.127873 16 C 5.150648 4.565739 4.738828 4.187563 5.307820 17 H 5.791549 5.742300 5.738910 4.735106 5.370578 18 H 4.756287 4.846913 4.266264 2.935733 3.253974 19 H 6.079506 5.039923 4.789174 4.459852 5.852414 20 H 4.522144 4.081771 4.577360 4.163911 5.166927 21 H 2.212096 1.102551 2.199492 2.749359 3.746530 22 H 1.101563 2.199812 3.183236 3.719886 3.574980 23 H 2.178484 2.989591 2.713683 2.990795 2.187634 24 H 3.232263 3.923451 3.288118 2.160776 1.101893 25 H 3.624107 3.954248 3.932033 2.864634 3.156286 26 H 6.099054 5.699131 5.331809 4.338375 5.242879 27 H 6.174932 5.562248 5.796539 5.282056 6.402033 28 H 5.132349 3.961787 4.191172 4.261686 5.675275 29 H 4.319894 3.074458 2.430611 2.566124 4.053587 30 H 2.911488 2.203076 1.083335 2.165932 2.700235 6 7 8 9 10 6 C 0.000000 7 H 2.176296 0.000000 8 H 3.331738 2.977622 0.000000 9 H 2.210331 4.004612 4.635109 0.000000 10 H 1.101996 2.433775 4.232049 2.762860 0.000000 11 C 5.599183 4.644333 5.993104 5.594314 5.995667 12 C 4.181123 3.614096 5.159910 4.098006 4.570884 13 C 3.584748 3.311679 3.997707 3.441493 4.303328 14 C 4.551470 4.069674 3.930639 4.461817 5.397275 15 C 5.753797 4.791310 4.773052 5.877216 6.505574 16 C 5.865592 4.562723 5.398933 6.206106 6.394133 17 H 6.117567 5.008562 6.750102 6.244877 6.338180 18 H 4.458668 4.338823 5.931826 3.893907 4.754711 19 H 6.648399 5.849245 5.698096 6.485522 7.421689 20 H 5.435187 3.823045 4.878688 6.165673 5.891439 21 H 3.444361 2.296990 1.770157 4.616259 4.245020 22 H 2.178557 1.776980 2.353073 4.295489 2.529283 23 H 1.105632 3.071001 3.359919 2.328095 1.770518 24 H 2.222293 3.208159 4.901728 1.771301 2.371241 25 H 3.754251 2.910282 5.036389 4.144248 3.936458 26 H 6.288411 5.586214 6.673137 5.923769 6.744611 27 H 6.948852 5.536532 6.322887 7.293012 7.444468 28 H 6.056470 4.925529 4.444374 6.443237 6.853892 29 H 4.731920 4.536029 3.648448 4.525030 5.706083 30 H 2.768516 3.796440 2.459521 2.783611 3.859610 11 12 13 14 15 11 C 0.000000 12 C 1.541994 0.000000 13 C 2.522759 1.502703 0.000000 14 C 2.816718 2.506988 1.359553 0.000000 15 C 2.509488 3.016981 2.515893 1.492001 0.000000 16 C 1.535583 2.537277 2.820971 2.497048 1.535728 17 H 1.104022 2.182047 3.452903 3.882336 3.474623 18 H 2.181615 1.108234 2.142868 3.224208 3.865352 19 H 2.907137 3.633821 3.219637 2.149505 1.108347 20 H 2.175490 2.756567 3.006210 2.872939 2.177238 21 H 4.339427 3.719381 2.762253 2.672547 3.268968 22 H 6.273091 5.183622 4.527295 5.091513 5.963374 23 H 6.544075 5.126550 4.332925 5.149342 6.440648 24 H 4.401973 2.864558 2.833655 4.147629 5.314096 25 H 2.184044 1.108271 2.145579 3.236125 3.701303 26 H 1.107369 2.178972 2.952677 3.054130 2.720000 27 H 2.184685 3.498794 3.897267 3.445463 2.182050 28 H 3.466768 3.920718 3.258052 2.126673 1.110577 29 H 3.891536 3.500108 2.142553 1.091030 2.182606 30 H 5.873459 4.723134 3.372681 3.589150 4.960772 16 17 18 19 20 16 C 0.000000 17 H 2.181570 0.000000 18 H 3.472820 2.629845 0.000000 19 H 2.186360 3.854045 4.275380 0.000000 20 H 1.106825 2.553169 3.822246 3.084051 0.000000 21 H 3.668760 5.061426 4.655436 4.308671 3.110925 22 H 6.044190 6.738695 5.830264 7.004570 5.308394 23 H 6.741296 7.137435 5.353593 7.292455 6.341076 24 H 5.212704 4.834195 2.649276 6.009456 5.098885 25 H 2.976474 2.404643 1.772004 4.485356 2.786902 26 H 2.170620 1.769797 2.396480 2.684746 3.088114 27 H 1.103741 2.481349 4.329542 2.442397 1.770330 28 H 2.180107 4.325901 4.854202 1.769778 2.429526 29 H 3.472080 4.967550 4.097764 2.601880 3.797684 30 H 5.786289 6.764652 5.085127 5.632100 5.653008 21 22 23 24 25 21 H 0.000000 22 H 2.849964 0.000000 23 H 3.978736 2.430520 0.000000 24 H 4.315387 4.158758 3.027752 0.000000 25 H 3.621913 4.607003 4.807240 2.638722 0.000000 26 H 5.098227 7.143833 7.163426 4.895610 3.068351 27 H 4.597696 7.016938 7.831851 6.261251 3.909078 28 H 3.053920 5.889586 6.663053 5.994844 4.428746 29 H 2.834837 5.210410 5.109587 4.627572 4.193361 30 H 3.101554 3.506249 2.510355 3.774428 4.901526 26 27 28 29 30 26 H 0.000000 27 H 2.547541 0.000000 28 H 3.785150 2.599528 0.000000 29 H 4.014645 4.329858 2.439957 0.000000 30 H 6.263847 6.832359 5.079757 3.102923 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537838 0.6446163 0.5812288 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2011868086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000085 0.000383 0.000061 Rot= 1.000000 -0.000075 0.000027 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.776669998840E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.95D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.33D-03 Max=2.63D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.12D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.51D-06 Max=4.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.63D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.53D-08 Max=8.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=1.37D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.66D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363494 0.000206261 -0.000090838 2 6 0.002848507 -0.000748654 -0.001240210 3 6 0.003208645 0.000046151 -0.000824574 4 6 0.000301245 -0.001635795 -0.000683402 5 6 -0.001644225 0.000401611 -0.000073417 6 6 -0.001643854 0.002396997 0.001302071 7 1 -0.000059596 -0.000170007 0.000002995 8 1 0.000353014 0.000006357 -0.000085068 9 1 -0.000093802 0.000076599 0.000038082 10 1 -0.000419990 0.000249539 0.000180539 11 6 0.001268102 0.001275237 0.000726510 12 6 0.001733550 -0.001594043 0.000244911 13 6 0.000161177 -0.002627760 0.000225999 14 6 -0.001061847 -0.002057743 0.001369217 15 6 -0.003481805 0.001647140 -0.000940154 16 6 -0.001772931 0.001452058 -0.000200817 17 1 0.000260225 0.000126109 0.000109745 18 1 0.000269348 -0.000145177 0.000024363 19 1 -0.000176694 0.000507964 -0.000161269 20 1 -0.000196036 -0.000040909 -0.000035845 21 1 0.000226229 -0.000195576 -0.000198962 22 1 0.000097896 0.000109544 -0.000028825 23 1 0.000012917 0.000433158 0.000222522 24 1 -0.000289883 -0.000012848 -0.000084466 25 1 0.000189709 -0.000217752 0.000012299 26 1 0.000113621 0.000269233 0.000104433 27 1 -0.000177092 0.000283563 -0.000032786 28 1 -0.000688519 0.000098724 -0.000211763 29 1 -0.000072343 -0.000336875 0.000316457 30 1 0.000370939 0.000196893 0.000012254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481805 RMS 0.000971334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 27 Maximum DWI gradient std dev = 0.003378486 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.50705 # 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 2.262633 -0.482802 1.286341 2 6 0 1.503878 -1.588362 0.451830 3 6 0 1.492778 -0.939365 -0.892442 4 6 0 0.889826 0.309882 -0.862804 5 6 0 1.942533 1.345968 -0.613170 6 6 0 2.892282 0.676074 0.452971 7 1 0 1.541204 -0.045601 1.999065 8 1 0 2.042061 -2.547130 0.464977 9 1 0 2.520514 1.616125 -1.512754 10 1 0 3.258774 1.450497 1.146052 11 6 0 -2.678307 1.158336 0.486832 12 6 0 -1.195630 1.462241 0.192295 13 6 0 -0.529114 0.340874 -0.554004 14 6 0 -1.196852 -0.785882 -0.916655 15 6 0 -2.494248 -1.211950 -0.315014 16 6 0 -2.874074 -0.315042 0.872343 17 1 0 -3.046495 1.818946 1.291170 18 1 0 -1.115881 2.396144 -0.399034 19 1 0 -3.298226 -1.207169 -1.078013 20 1 0 -2.241983 -0.560523 1.747124 21 1 0 0.508685 -1.771367 0.889739 22 1 0 3.057954 -0.963480 1.877839 23 1 0 3.777945 0.282327 -0.078970 24 1 0 1.507478 2.278737 -0.219810 25 1 0 -0.653643 1.650359 1.140596 26 1 0 -3.288846 1.387812 -0.408076 27 1 0 -3.917683 -0.502266 1.179041 28 1 0 -2.402951 -2.266232 0.021520 29 1 0 -0.766472 -1.503252 -1.616956 30 1 0 2.330560 -1.156401 -1.544134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579361 0.000000 3 C 2.355467 1.492779 0.000000 4 C 2.670538 2.389278 1.387460 0.000000 5 C 2.656126 3.152290 2.345851 1.497993 0.000000 6 C 1.560114 2.656188 2.525548 2.423880 1.577162 7 H 1.104346 2.185278 3.026875 2.956511 2.986855 8 H 2.232654 1.099568 2.174674 3.354574 4.040856 9 H 3.508124 3.893826 2.823395 2.188116 1.102860 10 H 2.179363 3.577187 3.603559 3.308840 2.199608 11 C 5.267394 5.003623 4.868337 3.908064 4.753669 12 C 4.115788 4.081774 3.764559 2.605819 3.241968 13 C 3.443714 2.977702 2.416940 1.452484 2.668849 14 C 4.112552 3.132198 2.694115 2.357503 3.806918 15 C 5.071875 4.088367 4.037834 3.750733 5.129996 16 C 5.156094 4.578716 4.751174 4.191445 5.307109 17 H 5.786615 5.746315 5.742947 4.734079 5.361028 18 H 4.747966 4.843903 4.263118 2.930945 3.240775 19 H 6.085888 5.054298 4.802070 4.459544 5.848088 20 H 4.528789 4.094595 4.589038 4.168639 5.168739 21 H 2.212245 1.102571 2.199281 2.747411 3.745988 22 H 1.101570 2.199803 3.181952 3.719322 3.575310 23 H 2.178455 2.992090 2.715926 2.992722 2.187564 24 H 3.234942 3.924992 3.287678 2.161326 1.101845 25 H 3.616115 3.952038 3.930272 2.862305 3.147773 26 H 6.098292 5.706772 5.339877 4.339355 5.235564 27 H 6.181278 5.576895 5.809922 5.285911 6.400790 28 H 5.152482 3.988482 4.215758 4.273262 5.686304 29 H 4.318093 3.072720 2.438668 2.568953 4.057628 30 H 2.910316 2.203149 1.083368 2.165620 2.697983 6 7 8 9 10 6 C 0.000000 7 H 2.176381 0.000000 8 H 3.333477 2.976900 0.000000 9 H 2.210427 4.006652 4.633901 0.000000 10 H 1.102002 2.432281 4.233826 2.764364 0.000000 11 C 5.591529 4.641184 6.001069 5.588887 5.980707 12 C 4.170976 3.609469 5.160625 4.091528 4.555381 13 C 3.582222 3.309644 3.998729 3.441759 4.297621 14 C 4.553483 4.067725 3.937189 4.465846 5.395252 15 C 5.759266 4.795852 4.792618 5.880513 6.505428 16 C 5.865923 4.564732 5.414476 6.206423 6.387791 17 H 6.105556 5.002463 6.755636 6.236563 6.317692 18 H 4.444089 4.332793 5.929171 3.882290 4.734885 19 H 6.649279 5.851301 5.717952 6.482108 7.416461 20 H 5.437341 3.826371 4.893214 6.168142 5.887598 21 H 3.444164 2.296729 1.770162 4.614600 4.243712 22 H 2.178494 1.777000 2.352906 4.294104 2.530441 23 H 1.105620 3.070631 3.363778 2.327206 1.770547 24 H 2.222352 3.213579 4.903438 1.771158 2.370357 25 H 3.741076 2.903550 5.034103 4.137235 3.917522 26 H 6.281267 5.583760 6.683154 5.917863 6.729826 27 H 6.949194 5.538991 6.341128 7.292717 7.437466 28 H 6.073122 4.939458 4.475901 6.455014 6.865404 29 H 4.735034 4.530532 3.648559 4.532731 5.706264 30 H 2.768019 3.796211 2.460464 2.779204 3.859352 11 12 13 14 15 11 C 0.000000 12 C 1.541896 0.000000 13 C 2.524008 1.502887 0.000000 14 C 2.818594 2.506756 1.359032 0.000000 15 C 2.509002 3.015803 2.515974 1.492227 0.000000 16 C 1.535509 2.537396 2.821973 2.497055 1.535751 17 H 1.104051 2.181850 3.453487 3.883401 3.474354 18 H 2.181308 1.108244 2.142999 3.224869 3.863327 19 H 2.903214 3.627718 3.215432 2.149254 1.108409 20 H 2.175590 2.757521 3.006929 2.870332 2.177248 21 H 4.347691 3.721201 2.760975 2.672657 3.283593 22 H 6.272296 5.178626 4.525733 5.093536 5.974721 23 H 6.539932 5.118811 4.333571 5.156684 6.452052 24 H 4.390381 2.853645 2.831026 4.146189 5.311099 25 H 2.183749 1.108338 2.145210 3.234598 3.701275 26 H 1.107373 2.178884 2.955248 3.059417 2.720075 27 H 2.184675 3.498933 3.898298 3.446056 2.182205 28 H 3.466987 3.922792 3.261824 2.127507 1.110451 29 H 3.894237 3.500244 2.141729 1.090993 2.182915 30 H 5.879761 4.722975 3.376378 3.601896 4.979216 16 17 18 19 20 16 C 0.000000 17 H 2.181525 0.000000 18 H 3.472488 2.630060 0.000000 19 H 2.186249 3.851463 4.267026 0.000000 20 H 1.106816 2.552843 3.823085 3.084671 0.000000 21 H 3.682967 5.068610 4.654922 4.322376 3.125288 22 H 6.051484 6.734269 5.821695 7.014091 5.316840 23 H 6.746199 7.128216 5.340430 7.299923 6.347010 24 H 5.207542 4.820077 2.632094 5.998570 5.097909 25 H 2.977428 2.403505 1.772094 4.481240 2.789032 26 H 2.170534 1.769759 2.395536 2.680080 3.088173 27 H 1.103737 2.481848 4.329110 2.444362 1.770334 28 H 2.180138 4.326065 4.855015 1.769775 2.431679 29 H 3.471374 4.969175 4.100086 2.605360 3.792479 30 H 5.799610 6.767893 5.080334 5.648281 5.665298 21 22 23 24 25 21 H 0.000000 22 H 2.850929 0.000000 23 H 3.980466 2.428894 0.000000 24 H 4.316483 4.161260 3.026633 0.000000 25 H 3.622450 4.599091 4.795605 2.629830 0.000000 26 H 5.107443 7.143938 7.160302 4.881999 3.067834 27 H 4.613789 7.025706 7.837146 6.254849 3.910145 28 H 3.078363 5.913084 6.686458 6.000537 4.433068 29 H 2.825142 5.208760 5.119123 4.628856 4.190714 30 H 3.101797 3.503744 2.512283 3.772463 4.898076 26 27 28 29 30 26 H 0.000000 27 H 2.546914 0.000000 28 H 3.784362 2.597276 0.000000 29 H 4.022686 4.330092 2.438197 0.000000 30 H 6.272270 6.847198 5.107752 3.117246 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536932 0.6439913 0.5806749 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1420714451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000083 0.000384 0.000049 Rot= 1.000000 -0.000075 0.000027 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.771329570870E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.62D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.39D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.11D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.48D-06 Max=3.92D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.54D-07 Max=5.48D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.40D-08 Max=8.11D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=1.21D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=1.66D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346801 0.000212840 -0.000098780 2 6 0.002870406 -0.000765506 -0.001213763 3 6 0.002995639 -0.000010504 -0.000816189 4 6 0.000266721 -0.001604577 -0.000605282 5 6 -0.001642851 0.000370725 -0.000080139 6 6 -0.001660785 0.002351839 0.001270207 7 1 -0.000061752 -0.000167858 -0.000001706 8 1 0.000364584 0.000011415 -0.000090298 9 1 -0.000095709 0.000068684 0.000034493 10 1 -0.000418942 0.000242952 0.000175092 11 6 0.001257053 0.001260132 0.000698609 12 6 0.001694304 -0.001528940 0.000257080 13 6 0.000164648 -0.002543995 0.000276342 14 6 -0.000993135 -0.002004690 0.001350716 15 6 -0.003313481 0.001615766 -0.000931980 16 6 -0.001720775 0.001438394 -0.000249869 17 1 0.000254745 0.000120747 0.000107739 18 1 0.000263430 -0.000140957 0.000023787 19 1 -0.000158464 0.000491381 -0.000159062 20 1 -0.000196415 -0.000037813 -0.000036410 21 1 0.000235743 -0.000208332 -0.000187759 22 1 0.000094492 0.000113415 -0.000025139 23 1 0.000006584 0.000427398 0.000219287 24 1 -0.000283296 -0.000012310 -0.000087320 25 1 0.000183622 -0.000208516 0.000013972 26 1 0.000114680 0.000266583 0.000101688 27 1 -0.000172801 0.000278646 -0.000042228 28 1 -0.000663270 0.000103265 -0.000206513 29 1 -0.000070804 -0.000323380 0.000304975 30 1 0.000339028 0.000183196 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313481 RMS 0.000944732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 26 Maximum DWI gradient std dev = 0.003465843 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 3.68243 # 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 2.263517 -0.482252 1.286071 2 6 0 1.511383 -1.590378 0.448693 3 6 0 1.500346 -0.939472 -0.894552 4 6 0 0.890457 0.305750 -0.864296 5 6 0 1.938258 1.346898 -0.613401 6 6 0 2.887910 0.682140 0.456236 7 1 0 1.539060 -0.050671 1.999137 8 1 0 2.053600 -2.546831 0.462081 9 1 0 2.517567 1.618142 -1.511782 10 1 0 3.245973 1.458350 1.151731 11 6 0 -2.675049 1.161603 0.488617 12 6 0 -1.191253 1.458331 0.192984 13 6 0 -0.528692 0.334334 -0.553223 14 6 0 -1.199317 -0.790986 -0.913157 15 6 0 -2.502683 -1.207728 -0.317395 16 6 0 -2.878501 -0.311310 0.871636 17 1 0 -3.038739 1.822754 1.294598 18 1 0 -1.107774 2.391921 -0.398347 19 1 0 -3.303636 -1.192135 -1.083517 20 1 0 -2.247969 -0.561711 1.746138 21 1 0 0.515957 -1.778042 0.884134 22 1 0 3.060931 -0.959967 1.877168 23 1 0 3.778517 0.295295 -0.072479 24 1 0 1.498698 2.278534 -0.222501 25 1 0 -0.647985 1.644043 1.141107 26 1 0 -3.285413 1.396087 -0.405114 27 1 0 -3.923164 -0.493741 1.177622 28 1 0 -2.423108 -2.263967 0.015545 29 1 0 -0.768407 -1.513344 -1.607918 30 1 0 2.340903 -1.150971 -1.544537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579510 0.000000 3 C 2.355121 1.492685 0.000000 4 C 2.670265 2.388470 1.386887 0.000000 5 C 2.656986 3.152437 2.344845 1.498274 0.000000 6 C 1.560225 2.656920 2.525784 2.423900 1.577297 7 H 1.104338 2.185256 3.027359 2.957527 2.989634 8 H 2.232826 1.099537 2.174890 3.354012 4.041174 9 H 3.507731 3.892361 2.820833 2.188401 1.102843 10 H 2.179267 3.577403 3.603337 3.307764 2.199597 11 C 5.265703 5.010111 4.874587 3.908413 4.746723 12 C 4.110490 4.082188 3.765222 2.603805 3.233653 13 C 3.441837 2.978298 2.419934 1.453123 2.667348 14 C 4.113774 3.137126 2.703807 2.360587 3.808514 15 C 5.080756 4.104392 4.053308 3.755411 5.131831 16 C 5.161523 4.591947 4.763224 4.195148 5.306237 17 H 5.781612 5.750534 5.746787 4.732939 5.351392 18 H 4.739592 4.841091 4.259892 2.926114 3.227480 19 H 6.091968 5.068597 4.814332 4.458939 5.843385 20 H 4.535579 4.107828 4.600632 4.173317 5.170562 21 H 2.212372 1.102588 2.199078 2.745805 3.745771 22 H 1.101579 2.199786 3.180924 3.718685 3.575605 23 H 2.178408 2.994542 2.718551 2.994657 2.187468 24 H 3.237695 3.926721 3.287433 2.161882 1.101799 25 H 3.608183 3.950163 3.928585 2.859977 3.139306 26 H 6.097449 5.714650 5.347698 4.340228 5.228054 27 H 6.187642 5.591803 5.822975 5.289571 6.399373 28 H 5.172350 4.015167 4.239818 4.284540 5.696967 29 H 4.316351 3.071323 2.446520 2.571752 4.061537 30 H 2.909557 2.203213 1.083397 2.165308 2.696014 6 7 8 9 10 6 C 0.000000 7 H 2.176454 0.000000 8 H 3.335020 2.976258 0.000000 9 H 2.210509 4.008611 4.632321 0.000000 10 H 1.102009 2.430801 4.235428 2.765938 0.000000 11 C 5.583677 4.637887 6.009436 5.583305 5.965424 12 C 4.160690 3.604703 5.161667 4.084986 4.539622 13 C 3.579545 3.307320 4.000023 3.441902 4.291663 14 C 4.555300 4.065493 3.944077 4.469617 5.392947 15 C 5.764425 4.800082 4.812535 5.883452 6.504871 16 C 5.866088 4.566622 5.430554 6.206530 6.381170 17 H 6.093359 4.996233 6.761530 6.228176 6.296889 18 H 4.429351 4.326651 5.926710 3.870603 4.714807 19 H 6.649736 5.852983 5.737949 6.478231 7.410721 20 H 5.439510 3.829721 4.908462 6.170587 5.883652 21 H 3.444090 2.296472 1.770173 4.613125 4.242503 22 H 2.178417 1.777016 2.352727 4.292654 2.531553 23 H 1.105608 3.070252 3.367310 2.326266 1.770590 24 H 2.222401 3.219083 4.905172 1.771005 2.369427 25 H 3.727849 2.896798 5.032203 4.130280 3.898398 26 H 6.273880 5.581136 6.693557 5.911734 6.714659 27 H 6.949376 5.541398 6.359945 7.292185 7.430199 28 H 6.089390 4.952989 4.507807 6.466357 6.876413 29 H 4.738094 4.524894 3.649208 4.540162 5.706301 30 H 2.768142 3.796214 2.461195 2.774936 3.859738 11 12 13 14 15 11 C 0.000000 12 C 1.541784 0.000000 13 C 2.525204 1.503057 0.000000 14 C 2.820525 2.506599 1.358542 0.000000 15 C 2.508605 3.014665 2.515991 1.492437 0.000000 16 C 1.535437 2.537519 2.822885 2.497044 1.535774 17 H 1.104082 2.181643 3.454009 3.884494 3.474148 18 H 2.180995 1.108256 2.143125 3.225570 3.861321 19 H 2.899450 3.621683 3.211174 2.148977 1.108473 20 H 2.175677 2.758534 3.007636 2.867767 2.177244 21 H 4.356658 3.723757 2.760330 2.673331 3.298654 22 H 6.271412 5.173558 4.524092 5.095506 5.985924 23 H 6.535582 5.110942 4.334130 5.163872 6.463167 24 H 4.378743 2.842744 2.828356 4.144664 5.307926 25 H 2.183456 1.108406 2.144836 3.233161 3.701315 26 H 1.107376 2.178785 2.957832 3.064832 2.720334 27 H 2.184647 3.499062 3.899227 3.446600 2.182343 28 H 3.467248 3.924851 3.265499 2.128339 1.110325 29 H 3.896933 3.500414 2.140972 1.090953 2.183246 30 H 5.885703 4.722665 3.379853 3.614054 4.996941 16 17 18 19 20 16 C 0.000000 17 H 2.181468 0.000000 18 H 3.472144 2.630331 0.000000 19 H 2.186142 3.849047 4.258724 0.000000 20 H 1.106809 2.552427 3.823978 3.085258 0.000000 21 H 3.697811 5.076424 4.655088 4.336384 3.140350 22 H 6.058771 6.729703 5.813021 7.023338 5.325429 23 H 6.750941 7.118779 5.327088 7.306952 6.352980 24 H 5.202335 4.806002 2.614856 5.987429 5.097062 25 H 2.978459 2.402332 1.772186 4.477202 2.791301 26 H 2.170454 1.769721 2.394545 2.675716 3.088228 27 H 1.103735 2.482346 4.328642 2.446286 1.770342 28 H 2.180171 4.326231 4.855791 1.769771 2.433784 29 H 3.470673 4.970771 4.102356 2.608747 3.787401 30 H 5.812495 6.770841 5.075353 5.663484 5.677457 21 22 23 24 25 21 H 0.000000 22 H 2.851711 0.000000 23 H 3.982227 2.427290 0.000000 24 H 4.318128 4.163780 3.025445 0.000000 25 H 3.623736 4.591156 4.783914 2.621117 0.000000 26 H 5.117389 7.143941 7.156920 4.868242 3.067296 27 H 4.630482 7.034509 7.842271 6.248395 3.911297 28 H 3.103011 5.936392 6.709525 6.005959 4.437397 29 H 2.816022 5.207291 5.128671 4.630063 4.188165 30 H 3.101949 3.501855 2.515031 3.770755 4.894715 26 27 28 29 30 26 H 0.000000 27 H 2.546218 0.000000 28 H 3.783718 2.595052 0.000000 29 H 4.030738 4.330279 2.436617 0.000000 30 H 6.280225 6.861533 5.135019 3.130996 0.000000 Symmetry turned off 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 0.6434051 0.5801354 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0849308090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000081 0.000385 0.000038 Rot= 1.000000 -0.000075 0.000026 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.766131342243E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.60D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.51D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.45D-06 Max=3.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.47D-07 Max=5.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=8.29D-08 Max=7.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.66D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329256 0.000216346 -0.000105675 2 6 0.002880375 -0.000777634 -0.001187295 3 6 0.002810742 -0.000054554 -0.000804007 4 6 0.000236341 -0.001572794 -0.000535511 5 6 -0.001632128 0.000339462 -0.000090496 6 6 -0.001669868 0.002299252 0.001235344 7 1 -0.000063585 -0.000165380 -0.000006264 8 1 0.000373037 0.000015988 -0.000094286 9 1 -0.000096607 0.000060862 0.000030779 10 1 -0.000416562 0.000235605 0.000169305 11 6 0.001238561 0.001240629 0.000670350 12 6 0.001650139 -0.001466909 0.000270420 13 6 0.000166336 -0.002460096 0.000321626 14 6 -0.000934159 -0.001945587 0.001329812 15 6 -0.003152884 0.001582745 -0.000919278 16 6 -0.001672896 0.001421807 -0.000291495 17 1 0.000248282 0.000115500 0.000105228 18 1 0.000256976 -0.000136773 0.000023621 19 1 -0.000141783 0.000474069 -0.000156176 20 1 -0.000196644 -0.000034661 -0.000036603 21 1 0.000243318 -0.000218344 -0.000178041 22 1 0.000090721 0.000116415 -0.000021530 23 1 0.000000719 0.000420388 0.000215717 24 1 -0.000275886 -0.000011879 -0.000090154 25 1 0.000177057 -0.000199769 0.000015826 26 1 0.000115249 0.000262903 0.000098587 27 1 -0.000168703 0.000273344 -0.000050531 28 1 -0.000637643 0.000107200 -0.000200764 29 1 -0.000069480 -0.000310018 0.000294043 30 1 0.000311720 0.000171884 -0.000012551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152884 RMS 0.000918642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 26 Maximum DWI gradient std dev = 0.003549497 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 3.85782 # 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 2.264377 -0.481680 1.285776 2 6 0 1.519110 -1.592476 0.445538 3 6 0 1.507660 -0.939686 -0.896685 4 6 0 0.891029 0.301590 -0.865652 5 6 0 1.933904 1.347771 -0.613670 6 6 0 2.883401 0.688225 0.459495 7 1 0 1.536796 -0.055794 1.999076 8 1 0 2.065700 -2.546409 0.458993 9 1 0 2.514521 1.619966 -1.510901 10 1 0 3.232911 1.466191 1.157390 11 6 0 -2.671759 1.164905 0.490376 12 6 0 -1.186877 1.454474 0.193730 13 6 0 -0.528253 0.327837 -0.552306 14 6 0 -1.201703 -0.796070 -0.909620 15 6 0 -2.510933 -1.203481 -0.319804 16 6 0 -2.882927 -0.307522 0.870806 17 1 0 -3.030984 1.826504 1.298035 18 1 0 -1.099652 2.387713 -0.397640 19 1 0 -3.308678 -1.177232 -1.089068 20 1 0 -2.254126 -0.562835 1.745127 21 1 0 0.523626 -1.785189 0.878670 22 1 0 3.063873 -0.956275 1.876594 23 1 0 3.778939 0.308383 -0.065929 24 1 0 1.489921 2.278336 -0.225357 25 1 0 -0.642386 1.637820 1.141691 26 1 0 -3.281878 1.404465 -0.402178 27 1 0 -3.928674 -0.485152 1.175914 28 1 0 -2.443021 -2.261515 0.009588 29 1 0 -0.770364 -1.523285 -1.598960 30 1 0 2.350703 -1.145713 -1.545252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579649 0.000000 3 C 2.354894 1.492592 0.000000 4 C 2.669876 2.387717 1.386348 0.000000 5 C 2.657818 3.152622 2.343979 1.498525 0.000000 6 C 1.560324 2.657646 2.526258 2.423849 1.577411 7 H 1.104333 2.185220 3.027796 2.958277 2.992345 8 H 2.232968 1.099513 2.175048 3.353451 4.041362 9 H 3.507263 3.890795 2.818306 2.188650 1.102829 10 H 2.179161 3.577610 3.603326 3.306570 2.199567 11 C 5.263966 5.016826 4.880654 3.908655 4.739671 12 C 4.105169 4.082852 3.765838 2.601754 3.225299 13 C 3.439862 2.979093 2.422841 1.453698 2.665754 14 C 4.114890 3.142219 2.713197 2.363539 3.809943 15 C 5.089447 4.120475 4.068350 3.759858 5.133401 16 C 5.166941 4.605420 4.775030 4.198696 5.305235 17 H 5.776566 5.754958 5.750469 4.731711 5.341714 18 H 4.731173 4.838468 4.256607 2.921260 3.214127 19 H 6.097756 5.082813 4.826029 4.458068 5.838348 20 H 4.542517 4.121456 4.612182 4.177966 5.172420 21 H 2.212484 1.102601 2.198882 2.744501 3.745850 22 H 1.101590 2.199765 3.180118 3.717981 3.575873 23 H 2.178349 2.996947 2.721496 2.996603 2.187351 24 H 3.240524 3.928631 3.287348 2.162446 1.101753 25 H 3.600321 3.948608 3.926985 2.857673 3.130924 26 H 6.096530 5.722741 5.355302 4.341001 5.220375 27 H 6.194026 5.606957 5.835752 5.293061 6.397815 28 H 5.191923 4.041800 4.263384 4.295514 5.707264 29 H 4.314661 3.070253 2.454216 2.574517 4.065319 30 H 2.909143 2.203268 1.083424 2.164992 2.694259 6 7 8 9 10 6 C 0.000000 7 H 2.176516 0.000000 8 H 3.336389 2.975694 0.000000 9 H 2.210582 4.010494 4.630400 0.000000 10 H 1.102019 2.429337 4.236873 2.767582 0.000000 11 C 5.575659 4.634459 6.018168 5.577606 5.949857 12 C 4.150293 3.599803 5.163011 4.078420 4.523639 13 C 3.576731 3.304716 4.001576 3.441944 4.285472 14 C 4.556937 4.062991 3.951292 4.473152 5.390376 15 C 5.769289 4.804008 4.832758 5.886064 6.503921 16 C 5.866109 4.568404 5.447120 6.206464 6.374297 17 H 6.081018 4.989902 6.767758 6.219760 6.275826 18 H 4.414482 4.320398 5.924427 3.858890 4.694510 19 H 6.649799 5.854304 5.758045 6.473941 7.404502 20 H 5.441708 3.833101 4.924389 6.173033 5.879622 21 H 3.444129 2.296221 1.770191 4.611810 4.241389 22 H 2.178330 1.777029 2.352545 4.291146 2.532621 23 H 1.105595 3.069866 3.370544 2.325285 1.770643 24 H 2.222445 3.224665 4.906936 1.770842 2.368457 25 H 3.714605 2.890029 5.030663 4.123424 3.879127 26 H 6.266270 5.578350 6.704298 5.905417 6.699144 27 H 6.949420 5.543763 6.379285 7.291452 7.422694 28 H 6.105256 4.966106 4.540011 6.477268 6.886904 29 H 4.741098 4.519113 3.650372 4.547335 5.706194 30 H 2.768774 3.796397 2.461742 2.770740 3.860649 11 12 13 14 15 11 C 0.000000 12 C 1.541662 0.000000 13 C 2.526358 1.503218 0.000000 14 C 2.822495 2.506501 1.358078 0.000000 15 C 2.508288 3.013563 2.515951 1.492632 0.000000 16 C 1.535369 2.537646 2.823724 2.497021 1.535797 17 H 1.104114 2.181428 3.454479 3.885602 3.473998 18 H 2.180677 1.108270 2.143247 3.226300 3.859332 19 H 2.895845 3.615728 3.206885 2.148682 1.108537 20 H 2.175753 2.759599 3.008344 2.865254 2.177227 21 H 4.366269 3.726980 2.760257 2.674527 3.314102 22 H 6.270444 5.168425 4.522374 5.097430 5.996977 23 H 6.531050 5.102968 4.334611 5.170921 6.474000 24 H 4.367102 2.831895 2.825662 4.143069 5.304601 25 H 2.183166 1.108475 2.144459 3.231800 3.701408 26 H 1.107378 2.178677 2.960424 3.070339 2.720757 27 H 2.184602 3.499183 3.900071 3.447100 2.182466 28 H 3.467540 3.926879 3.269068 2.129165 1.110201 29 H 3.899614 3.500609 2.140270 1.090909 2.183596 30 H 5.891338 4.722235 3.383147 3.625723 5.014037 16 17 18 19 20 16 C 0.000000 17 H 2.181401 0.000000 18 H 3.471789 2.630649 0.000000 19 H 2.186039 3.846792 4.250495 0.000000 20 H 1.106804 2.551929 3.824918 3.085811 0.000000 21 H 3.713242 5.084825 4.655868 4.350650 3.156074 22 H 6.066047 6.725019 5.804252 7.032310 5.334153 23 H 6.755537 7.109160 5.313596 7.313562 6.358995 24 H 5.197118 4.792020 2.597601 5.976077 5.096366 25 H 2.979556 2.401135 1.772279 4.473245 2.793693 26 H 2.170379 1.769685 2.393513 2.671647 3.088278 27 H 1.103734 2.482844 4.328140 2.448166 1.770353 28 H 2.180207 4.326395 4.856521 1.769767 2.435835 29 H 3.469977 4.972330 4.104571 2.612045 3.782450 30 H 5.825014 6.773546 5.070214 5.677825 5.689534 21 22 23 24 25 21 H 0.000000 22 H 2.852333 0.000000 23 H 3.984015 2.425711 0.000000 24 H 4.320282 4.166321 3.024192 0.000000 25 H 3.625707 4.583204 4.772197 2.612626 0.000000 26 H 5.127994 7.143839 7.153293 4.854377 3.066741 27 H 4.647733 7.043339 7.847240 6.241922 3.912527 28 H 3.127808 5.959467 6.732226 6.011112 4.441706 29 H 2.807428 5.205992 5.138225 4.631198 4.185705 30 H 3.102021 3.500504 2.518462 3.769242 4.891452 26 27 28 29 30 26 H 0.000000 27 H 2.545461 0.000000 28 H 3.783205 2.592865 0.000000 29 H 4.038775 4.330423 2.435198 0.000000 30 H 6.287766 6.875439 5.161621 3.144282 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7533790 0.6428519 0.5796070 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0294793218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000078 0.000385 0.000028 Rot= 1.000000 -0.000075 0.000026 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.761074136203E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.32D-03 Max=2.59D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.38D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.47D-05 Max=2.10D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.43D-06 Max=3.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.40D-07 Max=5.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.19D-08 Max=7.85D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.34D-08 Max=1.26D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=1.65D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311441 0.000217381 -0.000111593 2 6 0.002879654 -0.000784773 -0.001160825 3 6 0.002647982 -0.000088118 -0.000789088 4 6 0.000209715 -0.001539870 -0.000473325 5 6 -0.001612980 0.000308245 -0.000103227 6 6 -0.001671666 0.002240804 0.001198597 7 1 -0.000065054 -0.000162624 -0.000010611 8 1 0.000378776 0.000020188 -0.000097257 9 1 -0.000096576 0.000053185 0.000027053 10 1 -0.000413015 0.000227669 0.000163301 11 6 0.001213997 0.001217379 0.000641735 12 6 0.001602227 -0.001408222 0.000284443 13 6 0.000166695 -0.002376487 0.000361678 14 6 -0.000882911 -0.001882406 0.001306956 15 6 -0.002999457 0.001548208 -0.000902552 16 6 -0.001628766 0.001402750 -0.000326435 17 1 0.000241041 0.000110401 0.000102270 18 1 0.000250147 -0.000132636 0.000023846 19 1 -0.000126490 0.000456301 -0.000152726 20 1 -0.000196746 -0.000031475 -0.000036451 21 1 0.000249226 -0.000225925 -0.000169510 22 1 0.000086682 0.000118597 -0.000018051 23 1 -0.000004672 0.000412371 0.000211923 24 1 -0.000267755 -0.000011520 -0.000092882 25 1 0.000170138 -0.000191585 0.000017824 26 1 0.000115401 0.000258340 0.000095178 27 1 -0.000164787 0.000267742 -0.000057833 28 1 -0.000611914 0.000110536 -0.000194617 29 1 -0.000068372 -0.000296855 0.000283521 30 1 0.000288038 0.000162401 -0.000021339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999457 RMS 0.000892844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 13 Maximum DWI gradient std dev = 0.003630281 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.03321 # 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 2.265214 -0.481092 1.285458 2 6 0 1.527043 -1.594646 0.442366 3 6 0 1.514761 -0.939986 -0.898837 4 6 0 0.891548 0.297403 -0.866885 5 6 0 1.929488 1.348582 -0.613984 6 6 0 2.878766 0.694317 0.462744 7 1 0 1.534416 -0.060966 1.998883 8 1 0 2.078309 -2.545866 0.455734 9 1 0 2.511401 1.621593 -1.510114 10 1 0 3.219609 1.474000 1.163023 11 6 0 -2.668448 1.168233 0.492106 12 6 0 -1.182513 1.450664 0.194536 13 6 0 -0.527801 0.321385 -0.551259 14 6 0 -1.204023 -0.801123 -0.906049 15 6 0 -2.519005 -1.199210 -0.322230 16 6 0 -2.887363 -0.303682 0.869863 17 1 0 -3.023254 1.830196 1.301465 18 1 0 -1.091526 2.383521 -0.396900 19 1 0 -3.313370 -1.162482 -1.094650 20 1 0 -2.260459 -0.563889 1.744100 21 1 0 0.531663 -1.792758 0.873320 22 1 0 3.066770 -0.952419 1.876119 23 1 0 3.779218 0.321566 -0.059323 24 1 0 1.481169 2.278143 -0.228384 25 1 0 -0.636859 1.631676 1.142358 26 1 0 -3.278244 1.412923 -0.399278 27 1 0 -3.934219 -0.476506 1.173934 28 1 0 -2.462673 -2.258879 0.003661 29 1 0 -0.772352 -1.533073 -1.590074 30 1 0 2.360042 -1.140587 -1.546234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579779 0.000000 3 C 2.354763 1.492499 0.000000 4 C 2.669380 2.387015 1.385838 0.000000 5 C 2.658627 3.152844 2.343221 1.498751 0.000000 6 C 1.560414 2.658368 2.526927 2.423734 1.577509 7 H 1.104331 2.185171 3.028175 2.958772 2.994993 8 H 2.233085 1.099497 2.175155 3.352895 4.041432 9 H 3.506724 3.889130 2.815784 2.188869 1.102818 10 H 2.179047 3.577808 3.603485 3.305264 2.199522 11 C 5.262195 5.023755 4.886568 3.908807 4.732544 12 C 4.099830 4.083751 3.766425 2.599683 3.216935 13 C 3.437795 2.980076 2.425681 1.454217 2.664083 14 C 4.115911 3.147479 2.722338 2.366371 3.811224 15 C 5.097951 4.136603 4.083007 3.764090 5.134730 16 C 5.172354 4.619126 4.786636 4.202115 5.304134 17 H 5.771499 5.759583 5.754027 4.730420 5.332030 18 H 4.722715 4.836019 4.253278 2.916395 3.200742 19 H 6.103262 5.096939 4.837220 4.456959 5.833014 20 H 4.549606 4.135474 4.623727 4.182608 5.174336 21 H 2.212583 1.102612 2.198691 2.743466 3.746199 22 H 1.101600 2.199741 3.179508 3.717219 3.576120 23 H 2.178280 2.999309 2.724714 2.998563 2.187216 24 H 3.243427 3.930712 3.287399 2.163022 1.101707 25 H 3.592533 3.947355 3.925480 2.855410 3.122661 26 H 6.095535 5.731023 5.362709 4.341683 5.212553 27 H 6.200437 5.622349 5.848297 5.296405 6.396143 28 H 5.211184 4.068353 4.286486 4.306185 5.717196 29 H 4.313021 3.069498 2.461797 2.577248 4.068984 30 H 2.909022 2.203312 1.083450 2.164672 2.692663 6 7 8 9 10 6 C 0.000000 7 H 2.176569 0.000000 8 H 3.337599 2.975207 0.000000 9 H 2.210649 4.012302 4.628158 0.000000 10 H 1.102030 2.427892 4.238177 2.769297 0.000000 11 C 5.567499 4.630915 6.027235 5.571828 5.934041 12 C 4.139805 3.594773 5.164633 4.071861 4.507459 13 C 3.573791 3.301842 4.003371 3.441903 4.279062 14 C 4.558411 4.060236 3.958824 4.476475 5.387557 15 C 5.773869 4.807639 4.853247 5.888377 6.502593 16 C 5.866004 4.570091 5.464137 6.206258 6.367198 17 H 6.068568 4.983498 6.774299 6.211353 6.254549 18 H 4.399502 4.314032 5.922305 3.847189 4.674021 19 H 6.649491 5.855281 5.778205 6.469285 7.397834 20 H 5.443950 3.836525 4.940954 6.175507 5.875524 21 H 3.444272 2.295977 1.770216 4.610631 4.240365 22 H 2.178237 1.777039 2.352365 4.289587 2.533649 23 H 1.105581 3.069475 3.373506 2.324269 1.770705 24 H 2.222485 3.230322 4.908733 1.770669 2.367453 25 H 3.701370 2.883246 5.029458 4.116704 3.859745 26 H 6.258455 5.575412 6.715335 5.898941 6.683309 27 H 6.949344 5.546096 6.399106 7.290552 7.414975 28 H 6.120710 4.978800 4.572444 6.487757 6.896871 29 H 4.744048 4.513191 3.652034 4.554267 5.705943 30 H 2.769827 3.796722 2.462125 2.766560 3.861994 11 12 13 14 15 11 C 0.000000 12 C 1.541532 0.000000 13 C 2.527475 1.503372 0.000000 14 C 2.824490 2.506451 1.357637 0.000000 15 C 2.508039 3.012488 2.515861 1.492814 0.000000 16 C 1.535303 2.537777 2.824505 2.496988 1.535820 17 H 1.104148 2.181207 3.454907 3.886716 3.473896 18 H 2.180354 1.108287 2.143366 3.227049 3.857361 19 H 2.892396 3.609860 3.202582 2.148370 1.108602 20 H 2.175819 2.760713 3.009067 2.862800 2.177199 21 H 4.376471 3.730808 2.760705 2.676210 3.329897 22 H 6.269401 5.163229 4.520585 5.099316 6.007872 23 H 6.526356 5.094907 4.335023 5.177844 6.484558 24 H 4.355494 2.821132 2.822961 4.141421 5.301149 25 H 2.182879 1.108544 2.144083 3.230504 3.701541 26 H 1.107380 2.178562 2.963020 3.075908 2.721326 27 H 2.184543 3.499298 3.900846 3.447560 2.182575 28 H 3.467855 3.928861 3.272526 2.129982 1.110080 29 H 3.902270 3.500821 2.139616 1.090862 2.183962 30 H 5.896710 4.721711 3.386293 3.636981 5.030579 16 17 18 19 20 16 C 0.000000 17 H 2.181326 0.000000 18 H 3.471424 2.631005 0.000000 19 H 2.185940 3.844692 4.242356 0.000000 20 H 1.106800 2.551358 3.825900 3.086331 0.000000 21 H 3.729222 5.093775 4.657200 4.365138 3.172431 22 H 6.073312 6.720236 5.795390 7.041008 5.343010 23 H 6.760003 7.099390 5.299978 7.319776 6.365066 24 H 5.191921 4.778172 2.580361 5.964556 5.095843 25 H 2.980710 2.399918 1.772374 4.469367 2.796190 26 H 2.170308 1.769650 2.392447 2.667862 3.088323 27 H 1.103736 2.483344 4.327606 2.449998 1.770367 28 H 2.180244 4.326555 4.857198 1.769762 2.437828 29 H 3.469290 4.973846 4.106732 2.615255 3.777631 30 H 5.837225 6.776047 5.064941 5.691398 5.701570 21 22 23 24 25 21 H 0.000000 22 H 2.852814 0.000000 23 H 3.985826 2.424161 0.000000 24 H 4.322910 4.168884 3.022880 0.000000 25 H 3.628302 4.575240 4.760479 2.604399 0.000000 26 H 5.139191 7.143632 7.149434 4.840437 3.066172 27 H 4.665510 7.052191 7.852067 6.235464 3.913823 28 H 3.152716 5.982280 6.754544 6.016004 4.445969 29 H 2.799321 5.204855 5.147784 4.632270 4.183322 30 H 3.102022 3.499625 2.522471 3.767872 4.888291 26 27 28 29 30 26 H 0.000000 27 H 2.544649 0.000000 28 H 3.782809 2.590722 0.000000 29 H 4.046775 4.330528 2.433921 0.000000 30 H 6.294934 6.888979 5.187613 3.157191 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7531757 0.6423262 0.5790870 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9754527428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000076 0.000385 0.000019 Rot= 1.000000 -0.000075 0.000026 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756157573989E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.21D-04 Max=4.37D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.09D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.40D-06 Max=3.66D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.34D-07 Max=4.91D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.11D-08 Max=7.73D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.33D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.63D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293785 0.000216428 -0.000116614 2 6 0.002869319 -0.000786897 -0.001134350 3 6 0.002502581 -0.000113102 -0.000772209 4 6 0.000186341 -0.001505405 -0.000417942 5 6 -0.001586371 0.000277408 -0.000117347 6 6 -0.001666778 0.002177787 0.001160749 7 1 -0.000066135 -0.000159644 -0.000014703 8 1 0.000382128 0.000024104 -0.000099391 9 1 -0.000095712 0.000045700 0.000023396 10 1 -0.000408445 0.000219284 0.000157169 11 6 0.001184551 0.001190966 0.000612751 12 6 0.001551541 -0.001352870 0.000298816 13 6 0.000166111 -0.002293402 0.000396575 14 6 -0.000837793 -0.001816646 0.001282482 15 6 -0.002852565 0.001512203 -0.000882299 16 6 -0.001587794 0.001381583 -0.000355453 17 1 0.000233189 0.000105475 0.000098925 18 1 0.000243076 -0.000128546 0.000024448 19 1 -0.000112454 0.000438265 -0.000148831 20 1 -0.000196724 -0.000028272 -0.000035999 21 1 0.000253673 -0.000231352 -0.000161915 22 1 0.000082455 0.000120024 -0.000014744 23 1 -0.000009595 0.000403539 0.000207976 24 1 -0.000259023 -0.000011211 -0.000095443 25 1 0.000162971 -0.000183995 0.000019926 26 1 0.000115203 0.000253026 0.000091499 27 1 -0.000161024 0.000261908 -0.000064254 28 1 -0.000586264 0.000113287 -0.000188152 29 1 -0.000067446 -0.000283936 0.000273315 30 1 0.000267201 0.000154294 -0.000028384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869319 RMS 0.000867185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 13 Maximum DWI gradient std dev = 0.003714032 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.20860 # 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 2.266025 -0.480491 1.285117 2 6 0 1.535169 -1.596877 0.439174 3 6 0 1.521679 -0.940356 -0.901003 4 6 0 0.892020 0.293194 -0.868006 5 6 0 1.925026 1.349332 -0.614348 6 6 0 2.874018 0.700403 0.465980 7 1 0 1.531929 -0.066183 1.998558 8 1 0 2.091381 -2.545205 0.452319 9 1 0 2.508229 1.623017 -1.509425 10 1 0 3.206085 1.481762 1.168623 11 6 0 -2.665129 1.171580 0.493805 12 6 0 -1.178166 1.446894 0.195407 13 6 0 -0.527338 0.314979 -0.550089 14 6 0 -1.206291 -0.806138 -0.902445 15 6 0 -2.526907 -1.194918 -0.324666 16 6 0 -2.891818 -0.299792 0.868818 17 1 0 -3.015568 1.833833 1.304875 18 1 0 -1.083402 2.379344 -0.396113 19 1 0 -3.317730 -1.147901 -1.100250 20 1 0 -2.266974 -0.564869 1.743064 21 1 0 0.540042 -1.800707 0.868063 22 1 0 3.069615 -0.948416 1.875742 23 1 0 3.779360 0.334827 -0.052661 24 1 0 1.472464 2.277953 -0.231584 25 1 0 -0.631415 1.625597 1.143115 26 1 0 -3.274518 1.421442 -0.396424 27 1 0 -3.939806 -0.467807 1.171692 28 1 0 -2.482053 -2.256065 -0.002224 29 1 0 -0.774375 -1.542709 -1.581257 30 1 0 2.368980 -1.135561 -1.547451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579901 0.000000 3 C 2.354708 1.492406 0.000000 4 C 2.668785 2.386362 1.385354 0.000000 5 C 2.659417 3.153101 2.342548 1.498957 0.000000 6 C 1.560497 2.659085 2.527757 2.423562 1.577594 7 H 1.104331 2.185112 3.028488 2.959023 2.997580 8 H 2.233181 1.099487 2.175220 3.352347 4.041394 9 H 3.506120 3.887365 2.813244 2.189060 1.102811 10 H 2.178926 3.577999 3.603780 3.303854 2.199463 11 C 5.260399 5.030889 4.892354 3.908887 4.725371 12 C 4.094476 4.084868 3.766994 2.597603 3.208586 13 C 3.435641 2.981236 2.428472 1.454690 2.662350 14 C 4.116850 3.152905 2.731270 2.369098 3.812374 15 C 5.106272 4.152768 4.097319 3.768124 5.135839 16 C 5.177770 4.633058 4.798077 4.205427 5.302960 17 H 5.766430 5.764409 5.757486 4.729083 5.322371 18 H 4.714218 4.833730 4.249914 2.911528 3.187349 19 H 6.108497 5.110972 4.847954 4.455635 5.827415 20 H 4.556854 4.149874 4.635297 4.187266 5.176334 21 H 2.212674 1.102620 2.198502 2.742671 3.746795 22 H 1.101612 2.199717 3.179070 3.716405 3.576350 23 H 2.178205 3.001629 2.728168 3.000542 2.187068 24 H 3.246403 3.932957 3.287561 2.163612 1.101661 25 H 3.584820 3.946385 3.924073 2.853202 3.114546 26 H 6.094469 5.739474 5.369935 4.342277 5.204609 27 H 6.206880 5.637972 5.860647 5.299625 6.394387 28 H 5.230120 4.094806 4.309149 4.316557 5.726773 29 H 4.311432 3.069051 2.469300 2.579950 4.072540 30 H 2.909151 2.203346 1.083475 2.164347 2.691183 6 7 8 9 10 6 C 0.000000 7 H 2.176615 0.000000 8 H 3.338664 2.974793 0.000000 9 H 2.210711 4.014038 4.625611 0.000000 10 H 1.102042 2.426463 4.239353 2.771083 0.000000 11 C 5.559220 4.627271 6.036605 5.566001 5.918002 12 C 4.129243 3.589619 5.166507 4.065339 4.491105 13 C 3.570738 3.298706 4.005392 3.441796 4.272447 14 C 4.559734 4.057240 3.966658 4.479607 5.384503 15 C 5.778179 4.810984 4.873969 5.890417 6.500902 16 C 5.865793 4.571697 5.481571 6.205944 6.359893 17 H 6.056041 4.977045 6.781132 6.202989 6.233096 18 H 4.384429 4.307552 5.920326 3.835532 4.653359 19 H 6.648838 5.855930 5.798398 6.464303 7.390742 20 H 5.446252 3.840004 4.958126 6.178034 5.871376 21 H 3.444513 2.295743 1.770247 4.609567 4.239425 22 H 2.178140 1.777048 2.352192 4.287981 2.534641 23 H 1.105568 3.069081 3.376220 2.323223 1.770774 24 H 2.222523 3.236053 4.910563 1.770488 2.366420 25 H 3.688164 2.876448 5.028559 4.110151 3.840279 26 H 6.250450 5.572333 6.726628 5.892332 6.667175 27 H 6.949168 5.548413 6.419369 7.289519 7.407063 28 H 6.135749 4.991068 4.605053 6.497834 6.906312 29 H 4.746947 4.507133 3.654175 4.560973 5.705553 30 H 2.771233 3.797157 2.462365 2.762352 3.863701 11 12 13 14 15 11 C 0.000000 12 C 1.541395 0.000000 13 C 2.528563 1.503520 0.000000 14 C 2.826499 2.506437 1.357216 0.000000 15 C 2.507851 3.011437 2.515727 1.492986 0.000000 16 C 1.535239 2.537912 2.825244 2.496950 1.535843 17 H 1.104184 2.180983 3.455300 3.887827 3.473835 18 H 2.180025 1.108305 2.143483 3.227812 3.855407 19 H 2.889099 3.604084 3.198278 2.148047 1.108667 20 H 2.175875 2.761872 3.009820 2.860416 2.177162 21 H 4.387218 3.735186 2.761627 2.678347 3.346007 22 H 6.268288 5.157972 4.518727 5.101170 6.018607 23 H 6.521520 5.086776 4.335375 5.184655 6.494853 24 H 4.343953 2.810484 2.820269 4.139734 5.297591 25 H 2.182597 1.108613 2.143710 3.229263 3.701700 26 H 1.107381 2.178441 2.965615 3.081516 2.722024 27 H 2.184473 3.499409 3.901566 3.447987 2.182672 28 H 3.468186 3.930787 3.275872 2.130787 1.109961 29 H 3.904894 3.501044 2.139004 1.090813 2.184342 30 H 5.901854 4.721109 3.389314 3.647891 5.046627 16 17 18 19 20 16 C 0.000000 17 H 2.181242 0.000000 18 H 3.471050 2.631389 0.000000 19 H 2.185845 3.842742 4.234322 0.000000 20 H 1.106798 2.550721 3.826919 3.086818 0.000000 21 H 3.745718 5.103239 4.659028 4.379819 3.189398 22 H 6.080567 6.715375 5.786438 7.049433 5.352000 23 H 6.764354 7.089497 5.286252 7.325614 6.371204 24 H 5.186772 4.764492 2.563162 5.952899 5.095515 25 H 2.981909 2.398690 1.772470 4.465564 2.798774 26 H 2.170241 1.769616 2.391352 2.664350 3.088363 27 H 1.103739 2.483848 4.327045 2.451780 1.770382 28 H 2.180281 4.326710 4.857817 1.769758 2.439761 29 H 3.468613 4.975313 4.108840 2.618376 3.772948 30 H 5.849176 6.778379 5.059553 5.704280 5.713602 21 22 23 24 25 21 H 0.000000 22 H 2.853167 0.000000 23 H 3.987659 2.422641 0.000000 24 H 4.325980 4.171471 3.021509 0.000000 25 H 3.631463 4.567265 4.748779 2.596473 0.000000 26 H 5.150926 7.143318 7.145355 4.826450 3.065592 27 H 4.683785 7.061066 7.856767 6.229048 3.915176 28 H 3.177705 6.004809 6.776471 6.020642 4.450165 29 H 2.791671 5.203873 5.157350 4.633288 4.181005 30 H 3.101958 3.499166 2.526976 3.766606 4.885234 26 27 28 29 30 26 H 0.000000 27 H 2.543788 0.000000 28 H 3.782519 2.588627 0.000000 29 H 4.054718 4.330599 2.432773 0.000000 30 H 6.301761 6.902203 5.213039 3.169794 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7529532 0.6418233 0.5785730 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9226155017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000074 0.000384 0.000010 Rot= 1.000000 -0.000074 0.000027 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751381800705E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.56D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.08D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.38D-06 Max=3.58D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.29D-07 Max=4.75D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=8.05D-08 Max=7.61D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.32D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.61D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276569 0.000213868 -0.000120833 2 6 0.002850233 -0.000784172 -0.001107803 3 6 0.002370758 -0.000131083 -0.000753981 4 6 0.000165785 -0.001469234 -0.000368613 5 6 -0.001553278 0.000247213 -0.000132101 6 6 -0.001655820 0.002111241 0.001122325 7 1 -0.000066822 -0.000156470 -0.000018508 8 1 0.000383382 0.000027794 -0.000100822 9 1 -0.000094118 0.000038445 0.000019867 10 1 -0.000402976 0.000210564 0.000150969 11 6 0.001151238 0.001161920 0.000583394 12 6 0.001498892 -0.001300678 0.000313324 13 6 0.000164811 -0.002210982 0.000426549 14 6 -0.000797494 -0.001749371 0.001256648 15 6 -0.002711597 0.001474730 -0.000859009 16 6 -0.001549373 0.001358598 -0.000379295 17 1 0.000224864 0.000100730 0.000095242 18 1 0.000235865 -0.000124499 0.000025402 19 1 -0.000099546 0.000420089 -0.000144569 20 1 -0.000196569 -0.000025066 -0.000035289 21 1 0.000256840 -0.000234870 -0.000155050 22 1 0.000078134 0.000120752 -0.000011642 23 1 -0.000014073 0.000394051 0.000203917 24 1 -0.000249800 -0.000010935 -0.000097787 25 1 0.000155636 -0.000176994 0.000022106 26 1 0.000114711 0.000247072 0.000087583 27 1 -0.000157379 0.000255889 -0.000069901 28 1 -0.000560813 0.000115463 -0.000181428 29 1 -0.000066658 -0.000271284 0.000263353 30 1 0.000248599 0.000147221 -0.000034047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850233 RMS 0.000841558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 17 Maximum DWI gradient std dev = 0.003801208 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.38399 # 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 2.266813 -0.479881 1.284754 2 6 0 1.543474 -1.599160 0.435962 3 6 0 1.528439 -0.940781 -0.903182 4 6 0 0.892449 0.288965 -0.869024 5 6 0 1.920534 1.350017 -0.614768 6 6 0 2.869164 0.706476 0.469202 7 1 0 1.529340 -0.071442 1.998103 8 1 0 2.104878 -2.544424 0.448761 9 1 0 2.505025 1.624237 -1.508834 10 1 0 3.192352 1.489464 1.174188 11 6 0 -2.661811 1.174942 0.495469 12 6 0 -1.173843 1.443158 0.196348 13 6 0 -0.526864 0.308618 -0.548803 14 6 0 -1.208515 -0.811110 -0.898809 15 6 0 -2.534647 -1.190609 -0.327104 16 6 0 -2.896298 -0.295854 0.867677 17 1 0 -3.007942 1.837418 1.308255 18 1 0 -1.075282 2.375181 -0.395262 19 1 0 -3.321774 -1.133500 -1.105856 20 1 0 -2.273679 -0.565771 1.742028 21 1 0 0.548743 -1.808998 0.862883 22 1 0 3.072403 -0.944277 1.875460 23 1 0 3.779371 0.348152 -0.045944 24 1 0 1.463822 2.277765 -0.234961 25 1 0 -0.626063 1.619566 1.143971 26 1 0 -3.270702 1.430008 -0.393625 27 1 0 -3.945442 -0.459055 1.169197 28 1 0 -2.501156 -2.253079 -0.008059 29 1 0 -0.776441 -1.552195 -1.572505 30 1 0 2.377567 -1.130609 -1.548876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580017 0.000000 3 C 2.354716 1.492312 0.000000 4 C 2.668100 2.385758 1.384892 0.000000 5 C 2.660192 3.153388 2.341939 1.499145 0.000000 6 C 1.560576 2.659797 2.528723 2.423338 1.577667 7 H 1.104334 2.185041 3.028730 2.959044 3.000112 8 H 2.233259 1.099482 2.175247 3.351810 4.041255 9 H 3.505451 3.885499 2.810667 2.189226 1.102806 10 H 2.178800 3.578181 3.604188 3.302343 2.199393 11 C 5.258588 5.038215 4.898031 3.908908 4.718174 12 C 4.089109 4.086187 3.767554 2.595523 3.200274 13 C 3.433408 2.982563 2.431225 1.455121 2.660567 14 C 4.117713 3.158493 2.740027 2.371729 3.813410 15 C 5.114414 4.168963 4.111319 3.771976 5.136747 16 C 5.183197 4.647211 4.809384 4.208652 5.301736 17 H 5.761377 5.769433 5.760868 4.727716 5.312763 18 H 4.705680 4.831584 4.246522 2.906667 3.173965 19 H 6.113472 5.124909 4.858270 4.454119 5.821582 20 H 4.564268 4.164656 4.646920 4.191960 5.178431 21 H 2.212757 1.102626 2.198315 2.742095 3.747618 22 H 1.101623 2.199693 3.178787 3.715546 3.576566 23 H 2.178125 3.003913 2.731831 3.002546 2.186909 24 H 3.249452 3.935357 3.287816 2.164216 1.101615 25 H 3.577181 3.945677 3.922766 2.851058 3.106602 26 H 6.093332 5.748075 5.376992 4.342788 5.196559 27 H 6.213364 5.653819 5.872835 5.302741 6.392569 28 H 5.248726 4.121140 4.331398 4.326639 5.736004 29 H 4.309894 3.068902 2.476751 2.582624 4.075999 30 H 2.909497 2.203369 1.083500 2.164015 2.689785 6 7 8 9 10 6 C 0.000000 7 H 2.176654 0.000000 8 H 3.339596 2.974448 0.000000 9 H 2.210770 4.015706 4.622772 0.000000 10 H 1.102056 2.425051 4.240412 2.772939 0.000000 11 C 5.550841 4.623541 6.046254 5.560152 5.901764 12 C 4.118623 3.584345 5.168610 4.058880 4.474592 13 C 3.567580 3.295322 4.007623 3.441637 4.265638 14 C 4.560919 4.054017 3.974781 4.482569 5.381225 15 C 5.782232 4.814053 4.894892 5.892209 6.498860 16 C 5.865493 4.573237 5.499392 6.205550 6.352399 17 H 6.043460 4.970570 6.788239 6.194695 6.211497 18 H 4.369271 4.300955 5.918471 3.823945 4.632534 19 H 6.647860 5.856265 5.818599 6.459032 7.383250 20 H 5.448627 3.843552 4.975878 6.180635 5.867191 21 H 3.444844 2.295517 1.770283 4.608598 4.238565 22 H 2.178040 1.777055 2.352030 4.286330 2.535600 23 H 1.105553 3.068684 3.378706 2.322154 1.770849 24 H 2.222562 3.241858 4.912426 1.770298 2.365362 25 H 3.675004 2.869636 5.027938 4.103792 3.820750 26 H 6.242269 5.569122 6.738143 5.885612 6.650762 27 H 6.948907 5.550726 6.440043 7.288380 7.398976 28 H 6.150373 5.002912 4.637792 6.507515 6.915228 29 H 4.749800 4.500944 3.656779 4.567471 5.705027 30 H 2.772939 3.797681 2.462475 2.758083 3.865713 11 12 13 14 15 11 C 0.000000 12 C 1.541254 0.000000 13 C 2.529629 1.503666 0.000000 14 C 2.828513 2.506451 1.356814 0.000000 15 C 2.507714 3.010401 2.515556 1.493148 0.000000 16 C 1.535176 2.538050 2.825955 2.496913 1.535865 17 H 1.104220 2.180756 3.455668 3.888929 3.473810 18 H 2.179690 1.108325 2.143599 3.228585 3.853472 19 H 2.885948 3.598404 3.193984 2.147713 1.108732 20 H 2.175922 2.763071 3.010618 2.858108 2.177116 21 H 4.398472 3.740065 2.762985 2.680912 3.362405 22 H 6.267111 5.152656 4.516804 5.102995 6.029177 23 H 6.516559 5.078589 4.335676 5.191365 6.504895 24 H 4.332504 2.799977 2.817599 4.138022 5.293946 25 H 2.182319 1.108681 2.143341 3.228063 3.701870 26 H 1.107382 2.178315 2.968205 3.087140 2.722836 27 H 2.184391 3.499516 3.902246 3.448386 2.182758 28 H 3.468528 3.932647 3.279104 2.131579 1.109844 29 H 3.907482 3.501272 2.138429 1.090761 2.184732 30 H 5.906796 4.720444 3.392232 3.658503 5.062229 16 17 18 19 20 16 C 0.000000 17 H 2.181152 0.000000 18 H 3.470669 2.631793 0.000000 19 H 2.185752 3.840934 4.226406 0.000000 20 H 1.106796 2.550023 3.827971 3.087274 0.000000 21 H 3.762703 5.113190 4.661302 4.394671 3.206957 22 H 6.087814 6.710451 5.777393 7.057589 5.361125 23 H 6.768604 7.079504 5.272431 7.331096 6.377422 24 H 5.181696 4.751010 2.546023 5.941138 5.095399 25 H 2.983143 2.397456 1.772567 4.461833 2.801429 26 H 2.170176 1.769582 2.390235 2.661100 3.088398 27 H 1.103744 2.484358 4.326459 2.453509 1.770399 28 H 2.180317 4.326856 4.858378 1.769754 2.441630 29 H 3.467950 4.976731 4.110898 2.621409 3.768406 30 H 5.860904 6.780567 5.054063 5.716534 5.725659 21 22 23 24 25 21 H 0.000000 22 H 2.853404 0.000000 23 H 3.989514 2.421151 0.000000 24 H 4.329465 4.174083 3.020083 0.000000 25 H 3.635138 4.559278 4.737113 2.588880 0.000000 26 H 5.163151 7.142895 7.141066 4.812440 3.065004 27 H 4.702539 7.069964 7.861354 6.222699 3.916577 28 H 3.202754 6.027036 6.798004 6.025038 4.454271 29 H 2.784453 5.203041 5.166927 4.634263 4.178747 30 H 3.101836 3.499085 2.531916 3.765411 4.882282 26 27 28 29 30 26 H 0.000000 27 H 2.542882 0.000000 28 H 3.782326 2.586584 0.000000 29 H 4.062588 4.330641 2.431742 0.000000 30 H 6.308272 6.915153 5.237937 3.182147 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7527189 0.6413391 0.5780630 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8707624899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000073 0.000383 0.000002 Rot= 1.000000 -0.000074 0.000027 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746747291551E-01 A.U. after 13 cycles NFock= 12 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=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.31D-03 Max=2.55D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.36D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.46D-05 Max=2.07D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.36D-06 Max=3.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.24D-07 Max=4.60D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.99D-08 Max=7.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=1.29D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=1.59D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260015 0.000210002 -0.000124349 2 6 0.002823137 -0.000776882 -0.001081092 3 6 0.002249557 -0.000143399 -0.000734829 4 6 0.000147649 -0.001431322 -0.000324645 5 6 -0.001514654 0.000217878 -0.000146924 6 6 -0.001639398 0.002042018 0.001083658 7 1 -0.000067108 -0.000153134 -0.000022004 8 1 0.000382771 0.000031293 -0.000101660 9 1 -0.000091899 0.000031457 0.000016503 10 1 -0.000396707 0.000201601 0.000144739 11 6 0.001114914 0.001130707 0.000553662 12 6 0.001444941 -0.001251372 0.000327827 13 6 0.000162957 -0.002129297 0.000451907 14 6 -0.000760968 -0.001681341 0.001229638 15 6 -0.002575976 0.001435769 -0.000833134 16 6 -0.001512926 0.001334023 -0.000398650 17 1 0.000216173 0.000096172 0.000091267 18 1 0.000228600 -0.000120486 0.000026682 19 1 -0.000087659 0.000401858 -0.000140013 20 1 -0.000196262 -0.000021866 -0.000034369 21 1 0.000258867 -0.000236691 -0.000148750 22 1 0.000073770 0.000120841 -0.000008773 23 1 -0.000018136 0.000384031 0.000199765 24 1 -0.000240192 -0.000010682 -0.000099877 25 1 0.000148201 -0.000170557 0.000024345 26 1 0.000113977 0.000240578 0.000083458 27 1 -0.000153815 0.000249725 -0.000074867 28 1 -0.000535637 0.000117076 -0.000174496 29 1 -0.000065962 -0.000258911 0.000253588 30 1 0.000231768 0.000140910 -0.000038607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823137 RMS 0.000815895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003893746 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.55938 # 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 2.267576 -0.479264 1.284370 2 6 0 1.551950 -1.601487 0.432730 3 6 0 1.535060 -0.941250 -0.905372 4 6 0 0.892840 0.284719 -0.869950 5 6 0 1.916023 1.350637 -0.615245 6 6 0 2.864214 0.712528 0.472408 7 1 0 1.526659 -0.076742 1.997520 8 1 0 2.118764 -2.543521 0.445069 9 1 0 2.501807 1.625248 -1.508341 10 1 0 3.178422 1.497097 1.179715 11 6 0 -2.658502 1.178314 0.497095 12 6 0 -1.169547 1.439448 0.197362 13 6 0 -0.526381 0.302302 -0.547406 14 6 0 -1.210703 -0.816035 -0.895142 15 6 0 -2.542229 -1.186286 -0.329538 16 6 0 -2.900813 -0.291869 0.866448 17 1 0 -3.000390 1.840954 1.311591 18 1 0 -1.067167 2.371031 -0.394334 19 1 0 -3.325517 -1.119291 -1.111460 20 1 0 -2.280580 -0.566590 1.740997 21 1 0 0.557749 -1.817596 0.857765 22 1 0 3.075129 -0.940017 1.875272 23 1 0 3.779257 0.361529 -0.039167 24 1 0 1.455258 2.277579 -0.238516 25 1 0 -0.620810 1.613564 1.144935 26 1 0 -3.266796 1.438605 -0.390893 27 1 0 -3.951133 -0.450252 1.166458 28 1 0 -2.519976 -2.249929 -0.013835 29 1 0 -0.778555 -1.561533 -1.563815 30 1 0 2.385840 -1.125715 -1.550489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580125 0.000000 3 C 2.354778 1.492217 0.000000 4 C 2.667333 2.385198 1.384450 0.000000 5 C 2.660953 3.153702 2.341378 1.499319 0.000000 6 C 1.560650 2.660503 2.529804 2.423068 1.577732 7 H 1.104340 2.184961 3.028899 2.958845 3.002592 8 H 2.233322 1.099482 2.175241 3.351285 4.041019 9 H 3.504721 3.883529 2.808039 2.189369 1.102803 10 H 2.178668 3.578354 3.604686 3.300738 2.199315 11 C 5.256768 5.045724 4.903614 3.908881 4.710973 12 C 4.083732 4.087692 3.768109 2.593452 3.192015 13 C 3.431100 2.984046 2.433948 1.455517 2.658748 14 C 4.118509 3.164241 2.748636 2.374276 3.814344 15 C 5.122383 4.185181 4.125035 3.775658 5.137471 16 C 5.188644 4.661577 4.820582 4.211808 5.300485 17 H 5.756356 5.774651 5.764191 4.726333 5.303228 18 H 4.697099 4.829565 4.243106 2.901815 3.160605 19 H 6.118197 5.138747 4.868202 4.452427 5.815541 20 H 4.571856 4.179816 4.658621 4.196709 5.180648 21 H 2.212833 1.102630 2.198129 2.741717 3.748648 22 H 1.101634 2.199669 3.178646 3.714648 3.576772 23 H 2.178041 3.006163 2.735683 3.004580 2.186742 24 H 3.252573 3.937902 3.288150 2.164836 1.101568 25 H 3.569615 3.945209 3.921558 2.848987 3.098853 26 H 6.092127 5.756806 5.383886 4.343215 5.188418 27 H 6.219895 5.669887 5.884886 5.305772 6.390711 28 H 5.266996 4.147346 4.353252 4.336437 5.744898 29 H 4.308408 3.069045 2.484172 2.585276 4.079370 30 H 2.910036 2.203381 1.083526 2.163679 2.688443 6 7 8 9 10 6 C 0.000000 7 H 2.176687 0.000000 8 H 3.340404 2.974171 0.000000 9 H 2.210828 4.017306 4.619650 0.000000 10 H 1.102069 2.423654 4.241364 2.774865 0.000000 11 C 5.542378 4.619741 6.056156 5.554306 5.885344 12 C 4.107954 3.578957 5.170918 4.052504 4.457935 13 C 3.564328 3.291701 4.010051 3.441439 4.258644 14 C 4.561978 4.050580 3.983180 4.485377 5.377735 15 C 5.786038 4.816860 4.915990 5.893776 6.496479 16 C 5.865118 4.574725 5.517576 6.205100 6.344733 17 H 6.030850 4.964094 6.795603 6.186495 6.189779 18 H 4.354035 4.294239 5.916720 3.812450 4.611553 19 H 6.646576 5.856302 5.838785 6.453505 7.375378 20 H 5.451089 3.847184 4.994188 6.183331 5.862981 21 H 3.445258 2.295299 1.770325 4.607710 4.237778 22 H 2.177939 1.777062 2.351880 4.284637 2.536531 23 H 1.105538 3.068286 3.380982 2.321063 1.770929 24 H 2.222601 3.247736 4.914320 1.770101 2.364282 25 H 3.661905 2.862807 5.027568 4.097652 3.801177 26 H 6.233920 5.565789 6.749846 5.878802 6.634084 27 H 6.948576 5.553051 6.461101 7.287159 7.390731 28 H 6.164583 5.014334 4.670621 6.516813 6.923620 29 H 4.752612 4.494633 3.659832 4.573775 5.704370 30 H 2.774904 3.798277 2.462470 2.753728 3.867989 11 12 13 14 15 11 C 0.000000 12 C 1.541109 0.000000 13 C 2.530676 1.503810 0.000000 14 C 2.830525 2.506485 1.356428 0.000000 15 C 2.507623 3.009378 2.515354 1.493303 0.000000 16 C 1.535114 2.538192 2.826650 2.496882 1.535886 17 H 1.104257 2.180527 3.456016 3.890019 3.473816 18 H 2.179350 1.108347 2.143716 3.229366 3.851559 19 H 2.882941 3.592822 3.189710 2.147370 1.108797 20 H 2.175962 2.764307 3.011475 2.855887 2.177063 21 H 4.410196 3.745400 2.764744 2.683883 3.379069 22 H 6.265877 5.147282 4.514819 5.104793 6.039581 23 H 6.511486 5.070357 4.335934 5.197985 6.514693 24 H 4.321172 2.789633 2.814964 4.136297 5.290231 25 H 2.182046 1.108748 2.142975 3.226893 3.702037 26 H 1.107382 2.178187 2.970784 3.092764 2.723750 27 H 2.184301 3.499619 3.902896 3.448761 2.182834 28 H 3.468875 3.934434 3.282226 2.132358 1.109730 29 H 3.910027 3.501501 2.137887 1.090707 2.185131 30 H 5.911559 4.719727 3.395061 3.668856 5.077426 16 17 18 19 20 16 C 0.000000 17 H 2.181056 0.000000 18 H 3.470284 2.632207 0.000000 19 H 2.185662 3.839262 4.218621 0.000000 20 H 1.106796 2.549272 3.829051 3.087699 0.000000 21 H 3.780155 5.123603 4.663979 4.409675 3.225094 22 H 6.095055 6.705481 5.768254 7.065478 5.370391 23 H 6.772769 7.069431 5.258522 7.336242 6.383731 24 H 5.176713 4.737750 2.528960 5.929298 5.095514 25 H 2.984400 2.396222 1.772664 4.458167 2.804140 26 H 2.170113 1.769550 2.389101 2.658100 3.088427 27 H 1.103750 2.484874 4.325849 2.455182 1.770417 28 H 2.180352 4.326994 4.858879 1.769751 2.443436 29 H 3.467305 4.978095 4.112911 2.624352 3.764011 30 H 5.872443 6.782633 5.048483 5.728210 5.737768 21 22 23 24 25 21 H 0.000000 22 H 2.853535 0.000000 23 H 3.991388 2.419689 0.000000 24 H 4.333337 4.176722 3.018602 0.000000 25 H 3.639276 4.551279 4.725493 2.581649 0.000000 26 H 5.175822 7.142363 7.136572 4.798426 3.064412 27 H 4.721752 7.078887 7.865841 6.216436 3.918016 28 H 3.227847 6.048950 6.819141 6.029204 4.458269 29 H 2.777648 5.202353 5.176520 4.635204 4.176536 30 H 3.101661 3.499348 2.537242 3.764261 4.879437 26 27 28 29 30 26 H 0.000000 27 H 2.541936 0.000000 28 H 3.782221 2.584597 0.000000 29 H 4.070371 4.330657 2.430818 0.000000 30 H 6.314483 6.927863 5.262338 3.194293 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524794 0.6408701 0.5775552 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8197195676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000071 0.000382 -0.000005 Rot= 1.000000 -0.000073 0.000027 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742254715349E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.54D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.35D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.06D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.34D-06 Max=3.44D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.20D-07 Max=4.46D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.95D-08 Max=7.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.57D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244269 0.000205069 -0.000127260 2 6 0.002788654 -0.000765400 -0.001054121 3 6 0.002136699 -0.000151149 -0.000715040 4 6 0.000131577 -0.001391728 -0.000285415 5 6 -0.001471394 0.000189580 -0.000161397 6 6 -0.001618079 0.001970803 0.001044943 7 1 -0.000066997 -0.000149661 -0.000025179 8 1 0.000380495 0.000034620 -0.000101985 9 1 -0.000089155 0.000024769 0.000013333 10 1 -0.000389727 0.000192468 0.000138503 11 6 0.001076296 0.001097736 0.000523565 12 6 0.001390231 -0.001204636 0.000342242 13 6 0.000160661 -0.002048371 0.000473003 14 6 -0.000727383 -0.001613084 0.001201575 15 6 -0.002445183 0.001395305 -0.000805087 16 6 -0.001477921 0.001308045 -0.000414141 17 1 0.000207201 0.000091801 0.000087042 18 1 0.000221346 -0.000116494 0.000028265 19 1 -0.000076700 0.000383631 -0.000135224 20 1 -0.000195782 -0.000018681 -0.000033281 21 1 0.000259872 -0.000237004 -0.000142883 22 1 0.000069417 0.000120342 -0.000006158 23 1 -0.000021818 0.000373584 0.000195528 24 1 -0.000230300 -0.000010446 -0.000101683 25 1 0.000140719 -0.000164646 0.000026625 26 1 0.000113044 0.000233628 0.000079148 27 1 -0.000150296 0.000243442 -0.000079228 28 1 -0.000510783 0.000118140 -0.000167393 29 1 -0.000065313 -0.000246817 0.000243981 30 1 0.000216349 0.000135153 -0.000042278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788654 RMS 0.000790153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 17 Maximum DWI gradient std dev = 0.003993433 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.73477 # 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 2.268318 -0.478644 1.283965 2 6 0 1.560585 -1.603846 0.429475 3 6 0 1.541558 -0.941752 -0.907572 4 6 0 0.893195 0.280461 -0.870790 5 6 0 1.911504 1.351191 -0.615783 6 6 0 2.859174 0.718554 0.475599 7 1 0 1.523893 -0.082082 1.996814 8 1 0 2.133009 -2.542494 0.441253 9 1 0 2.498592 1.626049 -1.507946 10 1 0 3.164305 1.504650 1.185203 11 6 0 -2.655207 1.181692 0.498680 12 6 0 -1.165282 1.435760 0.198454 13 6 0 -0.525888 0.296031 -0.545903 14 6 0 -1.212862 -0.820911 -0.891444 15 6 0 -2.549660 -1.181951 -0.331962 16 6 0 -2.905368 -0.287838 0.865135 17 1 0 -2.992926 1.844446 1.314873 18 1 0 -1.059053 2.366894 -0.393313 19 1 0 -3.328973 -1.105285 -1.117053 20 1 0 -2.287685 -0.567322 1.739980 21 1 0 0.567047 -1.826469 0.852699 22 1 0 3.077790 -0.935646 1.875173 23 1 0 3.779023 0.374950 -0.032331 24 1 0 1.446784 2.277395 -0.242250 25 1 0 -0.615664 1.607575 1.146015 26 1 0 -3.262802 1.447221 -0.388235 27 1 0 -3.956887 -0.441395 1.163478 28 1 0 -2.538510 -2.246622 -0.019543 29 1 0 -0.780719 -1.570726 -1.555185 30 1 0 2.393830 -1.120862 -1.552273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580228 0.000000 3 C 2.354886 1.492121 0.000000 4 C 2.666491 2.384682 1.384027 0.000000 5 C 2.661702 3.154037 2.340852 1.499481 0.000000 6 C 1.560721 2.661204 2.530987 2.422759 1.577790 7 H 1.104348 2.184872 3.028994 2.958441 3.005025 8 H 2.233372 1.099486 2.175206 3.350772 4.040690 9 H 3.503930 3.881453 2.805346 2.189492 1.102803 10 H 2.178533 3.578518 3.605260 3.299043 2.199229 11 C 5.254949 5.053406 4.909114 3.908814 4.703786 12 C 4.078343 4.089367 3.768665 2.591395 3.183825 13 C 3.428721 2.985677 2.436647 1.455882 2.656902 14 C 4.119243 3.170145 2.757116 2.376746 3.815190 15 C 5.130182 4.201416 4.138488 3.779184 5.138029 16 C 5.194117 4.676154 4.831692 4.214912 5.299225 17 H 5.751381 5.780061 5.767470 4.724945 5.293785 18 H 4.688469 4.827656 4.239667 2.896975 3.147277 19 H 6.122682 5.152483 4.877775 4.450577 5.809315 20 H 4.579626 4.195353 4.670421 4.201530 5.183001 21 H 2.212905 1.102632 2.197942 2.741522 3.749870 22 H 1.101646 2.199647 3.178635 3.713715 3.576969 23 H 2.177955 3.008383 2.739708 3.006649 2.186570 24 H 3.255765 3.940583 3.288548 2.165472 1.101519 25 H 3.562119 3.944961 3.920446 2.846997 3.091317 26 H 6.090854 5.765650 5.390620 4.343559 5.180197 27 H 6.226482 5.686171 5.896821 5.308731 6.388830 28 H 5.284929 4.173411 4.374727 4.345961 5.753467 29 H 4.306976 3.069475 2.491582 2.587910 4.082663 30 H 2.910747 2.203383 1.083553 2.163338 2.687136 6 7 8 9 10 6 C 0.000000 7 H 2.176715 0.000000 8 H 3.341098 2.973957 0.000000 9 H 2.210886 4.018842 4.616252 0.000000 10 H 1.102084 2.422269 4.242218 2.776861 0.000000 11 C 5.533843 4.615886 6.066290 5.548481 5.868759 12 C 4.097247 3.573458 5.173411 4.046230 4.441142 13 C 3.560988 3.287854 4.012660 3.441214 4.251472 14 C 4.562919 4.046941 3.991839 4.488048 5.374038 15 C 5.789607 4.819413 4.937239 5.895137 6.493767 16 C 5.864683 4.576176 5.536100 6.204616 6.336907 17 H 6.018229 4.957641 6.803210 6.178411 6.167963 18 H 4.338725 4.287400 5.915053 3.801065 4.590417 19 H 6.645005 5.856058 5.858937 6.447751 7.367143 20 H 5.453649 3.850915 5.013036 6.186141 5.858758 21 H 3.445750 2.295091 1.770372 4.606885 4.237059 22 H 2.177838 1.777067 2.351744 4.282901 2.537438 23 H 1.105522 3.067885 3.383065 2.319954 1.771013 24 H 2.222642 3.253688 4.916240 1.769897 2.363183 25 H 3.648878 2.855959 5.027422 4.091752 3.781573 26 H 6.225412 5.562344 6.761705 5.871916 6.617153 27 H 6.948190 5.555402 6.482519 7.285879 7.382340 28 H 6.178384 5.025341 4.703506 6.525743 6.931491 29 H 4.755387 4.488206 3.663319 4.579900 5.703584 30 H 2.777096 3.798931 2.462359 2.749266 3.870494 11 12 13 14 15 11 C 0.000000 12 C 1.540962 0.000000 13 C 2.531708 1.503952 0.000000 14 C 2.832530 2.506532 1.356057 0.000000 15 C 2.507571 3.008363 2.515124 1.493452 0.000000 16 C 1.535052 2.538336 2.827340 2.496861 1.535906 17 H 1.104295 2.180298 3.456349 3.891091 3.473849 18 H 2.179005 1.108370 2.143833 3.230154 3.849671 19 H 2.880072 3.587342 3.185464 2.147020 1.108862 20 H 2.175993 2.765579 3.012402 2.853759 2.177003 21 H 4.422362 3.751151 2.766876 2.687239 3.395981 22 H 6.264592 5.141849 4.512775 5.106567 6.049819 23 H 6.506313 5.062087 4.336155 5.204524 6.524258 24 H 4.309974 2.779471 2.812374 4.134570 5.286462 25 H 2.181778 1.108816 2.142614 3.225745 3.702190 26 H 1.107383 2.178056 2.973347 3.098371 2.724754 27 H 2.184202 3.499720 3.903528 3.449117 2.182900 28 H 3.469223 3.936142 3.285238 2.133121 1.109619 29 H 3.912527 3.501727 2.137374 1.090652 2.185537 30 H 5.916159 4.718966 3.397812 3.678980 5.092247 16 17 18 19 20 16 C 0.000000 17 H 2.180955 0.000000 18 H 3.469894 2.632625 0.000000 19 H 2.185573 3.837721 4.210981 0.000000 20 H 1.106796 2.548471 3.830156 3.088093 0.000000 21 H 3.798053 5.134455 4.667016 4.424816 3.243796 22 H 6.102296 6.700481 5.759016 7.073104 5.379802 23 H 6.776858 7.059296 5.244533 7.341070 6.390141 24 H 5.171842 4.724733 2.511981 5.917403 5.095872 25 H 2.985671 2.394994 1.772763 4.454563 2.806889 26 H 2.170051 1.769518 2.387956 2.655342 3.088452 27 H 1.103757 2.485400 4.325220 2.456796 1.770437 28 H 2.180384 4.327123 4.859324 1.769749 2.445175 29 H 3.466682 4.979406 4.114883 2.627202 3.759771 30 H 5.883816 6.784594 5.042820 5.739349 5.749950 21 22 23 24 25 21 H 0.000000 22 H 2.853568 0.000000 23 H 3.993284 2.418256 0.000000 24 H 4.337575 4.179389 3.017068 0.000000 25 H 3.643831 4.543264 4.713930 2.574807 0.000000 26 H 5.188902 7.141721 7.131881 4.784423 3.063817 27 H 4.741412 7.087840 7.870240 6.210278 3.919484 28 H 3.252971 6.070539 6.839885 6.033150 4.462141 29 H 2.771241 5.201805 5.186134 4.636119 4.174365 30 H 3.101437 3.499927 2.542919 3.763138 4.876698 26 27 28 29 30 26 H 0.000000 27 H 2.540953 0.000000 28 H 3.782197 2.582668 0.000000 29 H 4.078053 4.330653 2.429992 0.000000 30 H 6.320405 6.940359 5.286263 3.206267 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522403 0.6404132 0.5770484 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7693420190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000069 0.000381 -0.000012 Rot= 1.000000 -0.000073 0.000027 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737904838098E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.53D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.20D-04 Max=4.34D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.32D-06 Max=3.37D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.16D-07 Max=4.33D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.91D-08 Max=7.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.29D-08 Max=1.28D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.54D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229429 0.000199252 -0.000129650 2 6 0.002747322 -0.000750126 -0.001026796 3 6 0.002030425 -0.000155268 -0.000694821 4 6 0.000117290 -0.001350590 -0.000250363 5 6 -0.001424334 0.000162478 -0.000175209 6 6 -0.001592393 0.001898159 0.001006285 7 1 -0.000066496 -0.000146070 -0.000028027 8 1 0.000376723 0.000037783 -0.000101860 9 1 -0.000085982 0.000018408 0.000010376 10 1 -0.000382108 0.000183228 0.000132274 11 6 0.001035976 0.001063360 0.000493116 12 6 0.001335203 -0.001160149 0.000356524 13 6 0.000157991 -0.001968190 0.000490188 14 6 -0.000696082 -0.001544955 0.001172547 15 6 -0.002318769 0.001353324 -0.000775232 16 6 -0.001443882 0.001280817 -0.000426309 17 1 0.000198019 0.000087617 0.000082602 18 1 0.000214152 -0.000112515 0.000030123 19 1 -0.000066593 0.000365448 -0.000130255 20 1 -0.000195102 -0.000015521 -0.000032065 21 1 0.000259946 -0.000235970 -0.000137346 22 1 0.000065118 0.000119312 -0.000003814 23 1 -0.000025152 0.000362789 0.000191201 24 1 -0.000220211 -0.000010225 -0.000103183 25 1 0.000133229 -0.000159218 0.000028938 26 1 0.000111950 0.000226294 0.000074675 27 1 -0.000146787 0.000237061 -0.000083048 28 1 -0.000486278 0.000118670 -0.000160152 29 1 -0.000064668 -0.000234997 0.000234495 30 1 0.000202063 0.000129793 -0.000045214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747322 RMS 0.000764308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.004101760 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 4.91016 # 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 2.269039 -0.478022 1.283540 2 6 0 1.569371 -1.606231 0.426197 3 6 0 1.547944 -0.942280 -0.909783 4 6 0 0.893519 0.276192 -0.871552 5 6 0 1.906987 1.351678 -0.616382 6 6 0 2.854051 0.724549 0.478774 7 1 0 1.521051 -0.087462 1.995988 8 1 0 2.147586 -2.541340 0.437319 9 1 0 2.495394 1.626640 -1.507646 10 1 0 3.150008 1.512118 1.190650 11 6 0 -2.651932 1.185073 0.500221 12 6 0 -1.161048 1.432085 0.199629 13 6 0 -0.525388 0.289804 -0.544299 14 6 0 -1.214996 -0.825736 -0.887715 15 6 0 -2.556944 -1.177607 -0.334370 16 6 0 -2.909970 -0.283759 0.863742 17 1 0 -2.985559 1.847897 1.318089 18 1 0 -1.050937 2.362770 -0.392181 19 1 0 -3.332152 -1.091489 -1.122630 20 1 0 -2.295000 -0.567962 1.738979 21 1 0 0.576623 -1.835591 0.847675 22 1 0 3.080387 -0.931176 1.875158 23 1 0 3.778674 0.388410 -0.025433 24 1 0 1.438411 2.277212 -0.246165 25 1 0 -0.610628 1.601581 1.147220 26 1 0 -3.258717 1.455847 -0.385662 27 1 0 -3.962707 -0.432484 1.160261 28 1 0 -2.556756 -2.243165 -0.025175 29 1 0 -0.782938 -1.579776 -1.546612 30 1 0 2.401560 -1.116042 -1.554217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580324 0.000000 3 C 2.355033 1.492023 0.000000 4 C 2.665579 2.384207 1.383621 0.000000 5 C 2.662440 3.154391 2.340351 1.499633 0.000000 6 C 1.560790 2.661898 2.532258 2.422414 1.577843 7 H 1.104358 2.184774 3.029017 2.957842 3.007416 8 H 2.233410 1.099493 2.175143 3.350271 4.040268 9 H 3.503078 3.879268 2.802580 2.189595 1.102805 10 H 2.178393 3.578673 3.605898 3.297261 2.199138 11 C 5.253135 5.061250 4.914539 3.908715 4.696627 12 C 4.072943 4.091196 3.769223 2.589356 3.175717 13 C 3.426277 2.987445 2.439326 1.456220 2.655037 14 C 4.119921 3.176199 2.765485 2.379148 3.815958 15 C 5.137816 4.217660 4.151696 3.782564 5.138433 16 C 5.199625 4.690935 4.842730 4.217976 5.297971 17 H 5.746468 5.785660 5.770715 4.723562 5.284451 18 H 4.679784 4.825839 4.236207 2.892147 3.133989 19 H 6.126935 5.166116 4.887014 4.448583 5.802925 20 H 4.587588 4.211267 4.682336 4.206439 5.185503 21 H 2.212972 1.102633 2.197755 2.741495 3.751269 22 H 1.101656 2.199626 3.178742 3.712754 3.577159 23 H 2.177869 3.010577 2.743896 3.008758 2.186394 24 H 3.259026 3.943393 3.288999 2.166125 1.101470 25 H 3.554689 3.944912 3.919429 2.845094 3.084013 26 H 6.089513 5.774589 5.397194 4.343817 5.171903 27 H 6.233132 5.702668 5.908659 5.311631 6.386941 28 H 5.302524 4.199327 4.395838 4.355217 5.761721 29 H 4.305599 3.070185 2.498992 2.590528 4.085884 30 H 2.911613 2.203375 1.083581 2.162991 2.685848 6 7 8 9 10 6 C 0.000000 7 H 2.176738 0.000000 8 H 3.341683 2.973805 0.000000 9 H 2.210943 4.020316 4.612582 0.000000 10 H 1.102099 2.420894 4.242980 2.778927 0.000000 11 C 5.525250 4.611989 6.076634 5.542696 5.852022 12 C 4.086508 3.567854 5.176066 4.040075 4.424221 13 C 3.557568 3.283794 4.015437 3.440973 4.244130 14 C 4.563751 4.043111 4.000746 4.490597 5.370142 15 C 5.792950 4.821724 4.958616 5.896312 6.490732 16 C 5.864198 4.577604 5.554942 6.204117 6.328932 17 H 6.005615 4.951232 6.811046 6.170461 6.146070 18 H 4.323339 4.280433 5.913452 3.789804 4.569125 19 H 6.643162 5.855547 5.879034 6.441798 7.358562 20 H 5.456320 3.854760 5.032407 6.189082 5.854529 21 H 3.446315 2.294891 1.770424 4.606112 4.236402 22 H 2.177738 1.777071 2.351622 4.281122 2.538324 23 H 1.105505 3.067484 3.384970 2.318830 1.771101 24 H 2.222686 3.259718 4.918183 1.769687 2.362068 25 H 3.635933 2.849092 5.027475 4.086113 3.761951 26 H 6.216750 5.558799 6.773693 5.864965 6.599976 27 H 6.947758 5.557795 6.504276 7.284559 7.373813 28 H 6.191779 5.035937 4.736417 6.534320 6.938843 29 H 4.758129 4.481672 3.667228 4.585857 5.702673 30 H 2.779492 3.799635 2.462152 2.744682 3.873202 11 12 13 14 15 11 C 0.000000 12 C 1.540813 0.000000 13 C 2.532730 1.504095 0.000000 14 C 2.834520 2.506589 1.355700 0.000000 15 C 2.507553 3.007353 2.514872 1.493595 0.000000 16 C 1.534991 2.538482 2.828035 2.496853 1.535925 17 H 1.104333 2.180068 3.456673 3.892144 3.473904 18 H 2.178655 1.108394 2.143952 3.230951 3.847813 19 H 2.877339 3.581968 3.181252 2.146663 1.108927 20 H 2.176018 2.766882 3.013412 2.851733 2.176938 21 H 4.434941 3.757282 2.769354 2.690963 3.413123 22 H 6.263261 5.136358 4.510674 5.108317 6.059887 23 H 6.501051 5.053787 4.336345 5.210990 6.533597 24 H 4.298926 2.769505 2.809837 4.132850 5.282652 25 H 2.181515 1.108882 2.142257 3.224607 3.702315 26 H 1.107383 2.177923 2.975888 3.103945 2.725839 27 H 2.184096 3.499819 3.904151 3.449460 2.182957 28 H 3.469570 3.937766 3.288142 2.133869 1.109511 29 H 3.914979 3.501948 2.136888 1.090594 2.185948 30 H 5.920610 4.718167 3.400493 3.688899 5.106718 16 17 18 19 20 16 C 0.000000 17 H 2.180849 0.000000 18 H 3.469504 2.633037 0.000000 19 H 2.185484 3.836304 4.203499 0.000000 20 H 1.106797 2.547626 3.831283 3.088458 0.000000 21 H 3.816382 5.145728 4.670378 4.440080 3.263054 22 H 6.109540 6.695467 5.749673 7.080472 5.389365 23 H 6.780884 7.049114 5.230463 7.345596 6.396664 24 H 5.167096 4.711976 2.495094 5.905474 5.096486 25 H 2.986944 2.393776 1.772861 4.451016 2.809662 26 H 2.169992 1.769488 2.386806 2.652817 3.088472 27 H 1.103766 2.485934 4.324573 2.458349 1.770456 28 H 2.180414 4.327242 4.859714 1.769747 2.446847 29 H 3.466083 4.980663 4.116820 2.629958 3.755691 30 H 5.895045 6.786466 5.037081 5.749984 5.762222 21 22 23 24 25 21 H 0.000000 22 H 2.853510 0.000000 23 H 3.995201 2.416849 0.000000 24 H 4.342155 4.182087 3.015480 0.000000 25 H 3.648759 4.535234 4.702432 2.568378 0.000000 26 H 5.202357 7.140968 7.126995 4.770442 3.063224 27 H 4.761506 7.096826 7.874561 6.204238 3.920972 28 H 3.278116 6.091794 6.860237 6.036887 4.465870 29 H 2.765223 5.201391 5.195771 4.637016 4.172225 30 H 3.101166 3.500799 2.548921 3.762024 4.874065 26 27 28 29 30 26 H 0.000000 27 H 2.539937 0.000000 28 H 3.782247 2.580799 0.000000 29 H 4.085621 4.330633 2.429257 0.000000 30 H 6.326046 6.952664 5.309733 3.218094 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7520066 0.6399660 0.5765413 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7195122327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000068 0.000379 -0.000019 Rot= 1.000000 -0.000072 0.000028 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733698453779E-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=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.52D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.43D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.45D-05 Max=2.05D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.30D-06 Max=3.30D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.13D-07 Max=4.20D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.88D-08 Max=7.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.27D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.51D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215565 0.000192711 -0.000131617 2 6 0.002699630 -0.000731520 -0.000999025 3 6 0.001929416 -0.000156466 -0.000674211 4 6 0.000104439 -0.001307992 -0.000219048 5 6 -0.001374212 0.000136652 -0.000188124 6 6 -0.001562809 0.001824557 0.000967717 7 1 -0.000065622 -0.000142375 -0.000030547 8 1 0.000371589 0.000040773 -0.000101329 9 1 -0.000082470 0.000012404 0.000007636 10 1 -0.000373906 0.000173925 0.000126062 11 6 0.000994446 0.001027884 0.000462341 12 6 0.001280218 -0.001117592 0.000370634 13 6 0.000155042 -0.001888766 0.000503802 14 6 -0.000666548 -0.001477217 0.001142591 15 6 -0.002196355 0.001309837 -0.000743912 16 6 -0.001410389 0.001252456 -0.000435618 17 1 0.000188685 0.000083620 0.000077981 18 1 0.000207059 -0.000108539 0.000032239 19 1 -0.000057277 0.000347337 -0.000125146 20 1 -0.000194205 -0.000012389 -0.000030761 21 1 0.000259160 -0.000233732 -0.000132056 22 1 0.000060912 0.000117788 -0.000001751 23 1 -0.000028167 0.000351716 0.000186782 24 1 -0.000210020 -0.000010024 -0.000104354 25 1 0.000125763 -0.000154230 0.000031265 26 1 0.000110721 0.000218634 0.000070053 27 1 -0.000143251 0.000230599 -0.000086378 28 1 -0.000462135 0.000118680 -0.000152793 29 1 -0.000064003 -0.000223430 0.000225125 30 1 0.000188724 0.000124700 -0.000047560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699630 RMS 0.000738352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004220040 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.08556 # 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 2.269741 -0.477401 1.283093 2 6 0 1.578301 -1.608632 0.422896 3 6 0 1.554227 -0.942827 -0.912005 4 6 0 0.893814 0.271917 -0.872242 5 6 0 1.902481 1.352099 -0.617044 6 6 0 2.848851 0.730510 0.481933 7 1 0 1.518142 -0.092882 1.995046 8 1 0 2.162470 -2.540055 0.433273 9 1 0 2.492227 1.627020 -1.507441 10 1 0 3.135538 1.519494 1.196055 11 6 0 -2.648680 1.188455 0.501713 12 6 0 -1.156846 1.428420 0.200893 13 6 0 -0.524879 0.283620 -0.542599 14 6 0 -1.217110 -0.830509 -0.883957 15 6 0 -2.564084 -1.173259 -0.336758 16 6 0 -2.914623 -0.279632 0.862272 17 1 0 -2.978302 1.851313 1.321229 18 1 0 -1.042812 2.358660 -0.390922 19 1 0 -3.335067 -1.077915 -1.128186 20 1 0 -2.302533 -0.568505 1.738000 21 1 0 0.586467 -1.844935 0.842688 22 1 0 3.082917 -0.926618 1.875223 23 1 0 3.778214 0.401903 -0.018471 24 1 0 1.430148 2.277030 -0.250259 25 1 0 -0.605709 1.595562 1.148562 26 1 0 -3.254539 1.464473 -0.383186 27 1 0 -3.968600 -0.423516 1.156808 28 1 0 -2.574709 -2.239566 -0.030723 29 1 0 -0.785213 -1.588686 -1.538098 30 1 0 2.409046 -1.111246 -1.556310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580415 0.000000 3 C 2.355215 1.491924 0.000000 4 C 2.664606 2.383772 1.383231 0.000000 5 C 2.663170 3.154758 2.339865 1.499776 0.000000 6 C 1.560857 2.662586 2.533608 2.422038 1.577891 7 H 1.104370 2.184667 3.028969 2.957060 3.009768 8 H 2.233438 1.099504 2.175056 3.349783 4.039755 9 H 3.502166 3.876971 2.799733 2.189681 1.102809 10 H 2.178249 3.578817 3.606589 3.295395 2.199041 11 C 5.251333 5.069248 4.919897 3.908588 4.689507 12 C 4.067531 4.093165 3.769784 2.587340 3.167702 13 C 3.423770 2.989341 2.441989 1.456534 2.653162 14 C 4.120548 3.182398 2.773753 2.381487 3.816657 15 C 5.145289 4.233908 4.164672 3.785807 5.138696 16 C 5.205174 4.705917 4.853710 4.221012 5.296737 17 H 5.741630 5.791446 5.773939 4.722191 5.275241 18 H 4.671035 4.824099 4.232723 2.887331 3.120744 19 H 6.130967 5.179643 4.895934 4.446458 5.796391 20 H 4.595751 4.227556 4.694383 4.211450 5.188169 21 H 2.213034 1.102633 2.197568 2.741626 3.752831 22 H 1.101667 2.199606 3.178961 3.711768 3.577342 23 H 2.177782 3.012751 2.748239 3.010911 2.186215 24 H 3.262357 3.946322 3.289495 2.166794 1.101420 25 H 3.547321 3.945041 3.918504 2.843283 3.076956 26 H 6.088105 5.783604 5.403607 4.343984 5.163543 27 H 6.239852 5.719374 5.920413 5.314485 6.385058 28 H 5.319778 4.225085 4.416594 4.364213 5.769668 29 H 4.304279 3.071171 2.506413 2.593133 4.089041 30 H 2.912623 2.203358 1.083610 2.162641 2.684567 6 7 8 9 10 6 C 0.000000 7 H 2.176757 0.000000 8 H 3.342167 2.973710 0.000000 9 H 2.211000 4.021731 4.608647 0.000000 10 H 1.102114 2.419527 4.243658 2.781061 0.000000 11 C 5.516607 4.608066 6.087170 5.536964 5.835141 12 C 4.075742 3.562149 5.178866 4.034053 4.407176 13 C 3.554072 3.279532 4.018371 3.440723 4.236621 14 C 4.564479 4.039103 4.009887 4.493035 5.366051 15 C 5.796072 4.823805 4.980100 5.897316 6.487382 16 C 5.863674 4.579024 5.574085 6.203619 6.320816 17 H 5.993023 4.944889 6.819099 6.162659 6.124117 18 H 4.307874 4.273333 5.911897 3.778678 4.547669 19 H 6.641063 5.854784 5.899060 6.435671 7.349650 20 H 5.459111 3.858736 5.052284 6.192168 5.850304 21 H 3.446947 2.294698 1.770480 4.605377 4.235802 22 H 2.177640 1.777075 2.351515 4.279298 2.539193 23 H 1.105487 3.067081 3.386712 2.317694 1.771191 24 H 2.222734 3.265826 4.920144 1.769471 2.360940 25 H 3.623078 2.842204 5.027702 4.080753 3.742322 26 H 6.207938 5.555162 6.785781 5.857959 6.582561 27 H 6.947292 5.560243 6.526351 7.283214 7.365162 28 H 6.204770 5.046129 4.769324 6.542555 6.945678 29 H 4.760842 4.475039 3.671544 4.591658 5.701637 30 H 2.782072 3.800382 2.461855 2.739965 3.876093 11 12 13 14 15 11 C 0.000000 12 C 1.540664 0.000000 13 C 2.533742 1.504237 0.000000 14 C 2.836493 2.506649 1.355357 0.000000 15 C 2.507565 3.006346 2.514602 1.493735 0.000000 16 C 1.534929 2.538630 2.828744 2.496864 1.535942 17 H 1.104372 2.179838 3.456993 3.893175 3.473979 18 H 2.178300 1.108420 2.144074 3.231758 3.845992 19 H 2.874740 3.576703 3.177081 2.146299 1.108992 20 H 2.176036 2.768213 3.014515 2.849815 2.176869 21 H 4.447909 3.763760 2.772157 2.695041 3.430483 22 H 6.261890 5.130807 4.508518 5.110043 6.069787 23 H 6.495708 5.045461 4.336509 5.217390 6.542720 24 H 4.288042 2.759750 2.807362 4.131144 5.278813 25 H 2.181256 1.108948 2.141904 3.223471 3.702402 26 H 1.107383 2.177788 2.978400 3.109475 2.726997 27 H 2.183985 3.499914 3.904771 3.449792 2.183007 28 H 3.469912 3.939302 3.290940 2.134602 1.109406 29 H 3.917378 3.502161 2.136427 1.090535 2.186362 30 H 5.924920 4.717335 3.403113 3.698632 5.120857 16 17 18 19 20 16 C 0.000000 17 H 2.180740 0.000000 18 H 3.469115 2.633436 0.000000 19 H 2.185394 3.835008 4.196193 0.000000 20 H 1.106799 2.546740 3.832427 3.088794 0.000000 21 H 3.835125 5.157405 4.674029 4.455456 3.282861 22 H 6.116793 6.690455 5.740217 7.087586 5.399088 23 H 6.784855 7.038898 5.216311 7.349836 6.403308 24 H 5.162488 4.699494 2.478302 5.893529 5.097367 25 H 2.988210 2.392576 1.772959 4.447522 2.812443 26 H 2.169933 1.769458 2.385658 2.650518 3.088486 27 H 1.103776 2.486478 4.323912 2.459837 1.770477 28 H 2.180441 4.327349 4.860055 1.769746 2.448450 29 H 3.465514 4.981866 4.118727 2.632617 3.751779 30 H 5.906147 6.788262 5.031272 5.760142 5.774601 21 22 23 24 25 21 H 0.000000 22 H 2.853367 0.000000 23 H 3.997139 2.415466 0.000000 24 H 4.347059 4.184815 3.013841 0.000000 25 H 3.654020 4.527184 4.691009 2.562384 0.000000 26 H 5.216155 7.140103 7.121915 4.756491 3.062635 27 H 4.782022 7.105852 7.878815 6.198328 3.922471 28 H 3.303273 6.112708 6.880199 6.040424 4.469439 29 H 2.759585 5.201108 5.205437 4.637900 4.170108 30 H 3.100852 3.501943 2.555227 3.760907 4.871539 26 27 28 29 30 26 H 0.000000 27 H 2.538892 0.000000 28 H 3.782368 2.578992 0.000000 29 H 4.093064 4.330600 2.428605 0.000000 30 H 6.331409 6.964794 5.332761 3.229795 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517829 0.6395263 0.5760330 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6701379585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000066 0.000378 -0.000025 Rot= 1.000000 -0.000072 0.000028 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729636334173E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.30D-03 Max=2.51D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.33D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.04D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.29D-06 Max=3.24D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.10D-07 Max=4.09D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 65 RMS=7.85D-08 Max=7.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.27D-08 Max=1.25D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.49D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202719 0.000185556 -0.000133202 2 6 0.002645976 -0.000709952 -0.000970730 3 6 0.001832622 -0.000155446 -0.000653384 4 6 0.000092942 -0.001264200 -0.000191001 5 6 -0.001321731 0.000112263 -0.000199970 6 6 -0.001529754 0.001750367 0.000929252 7 1 -0.000064377 -0.000138590 -0.000032737 8 1 0.000365229 0.000043587 -0.000100440 9 1 -0.000078700 0.000006782 0.000005126 10 1 -0.000365180 0.000164610 0.000119869 11 6 0.000952113 0.000991567 0.000431259 12 6 0.001225562 -0.001076694 0.000384562 13 6 0.000151801 -0.001810036 0.000514153 14 6 -0.000638382 -0.001410005 0.001111742 15 6 -0.002077632 0.001264874 -0.000711388 16 6 -0.001377088 0.001223068 -0.000442464 17 1 0.000179242 0.000079803 0.000073206 18 1 0.000200095 -0.000104562 0.000034582 19 1 -0.000048698 0.000329320 -0.000119936 20 1 -0.000193061 -0.000009295 -0.000029398 21 1 0.000257582 -0.000230417 -0.000126948 22 1 0.000056830 0.000115831 0.000000023 23 1 -0.000030898 0.000340416 0.000182250 24 1 -0.000199784 -0.000009837 -0.000105189 25 1 0.000118345 -0.000149639 0.000033606 26 1 0.000109384 0.000210701 0.000065305 27 1 -0.000139666 0.000224063 -0.000089260 28 1 -0.000438371 0.000118183 -0.000145343 29 1 -0.000063271 -0.000212123 0.000215821 30 1 0.000176151 0.000119803 -0.000049367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645976 RMS 0.000712285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.004349533 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.26095 # 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 2.270427 -0.476781 1.282625 2 6 0 1.587366 -1.611042 0.419571 3 6 0 1.560413 -0.943387 -0.914237 4 6 0 0.894081 0.267638 -0.872866 5 6 0 1.897993 1.352454 -0.617771 6 6 0 2.843577 0.736433 0.485076 7 1 0 1.515176 -0.098342 1.993992 8 1 0 2.177636 -2.538636 0.429120 9 1 0 2.489100 1.627191 -1.507328 10 1 0 3.120898 1.526773 1.201418 11 6 0 -2.645456 1.191836 0.503153 12 6 0 -1.152678 1.424757 0.202251 13 6 0 -0.524363 0.277479 -0.540804 14 6 0 -1.219206 -0.835229 -0.880168 15 6 0 -2.571085 -1.168909 -0.339120 16 6 0 -2.919334 -0.275457 0.860727 17 1 0 -2.971164 1.854699 1.324281 18 1 0 -1.034670 2.354564 -0.389517 19 1 0 -3.337727 -1.064573 -1.133715 20 1 0 -2.310289 -0.568946 1.737047 21 1 0 0.596569 -1.854477 0.837732 22 1 0 3.085384 -0.921980 1.875360 23 1 0 3.777646 0.415426 -0.011444 24 1 0 1.422001 2.276848 -0.254533 25 1 0 -0.600912 1.589502 1.150050 26 1 0 -3.250264 1.473090 -0.380817 27 1 0 -3.974570 -0.414488 1.153119 28 1 0 -2.592367 -2.235834 -0.036177 29 1 0 -0.787547 -1.597458 -1.529641 30 1 0 2.416304 -1.106470 -1.558544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580500 0.000000 3 C 2.355428 1.491823 0.000000 4 C 2.663575 2.383375 1.382856 0.000000 5 C 2.663890 3.155135 2.339388 1.499913 0.000000 6 C 1.560922 2.663268 2.535031 2.421634 1.577936 7 H 1.104383 2.184553 3.028851 2.956108 3.012086 8 H 2.233456 1.099519 2.174946 3.349306 4.039153 9 H 3.501193 3.874560 2.796799 2.189751 1.102815 10 H 2.178102 3.578951 3.607326 3.293447 2.198939 11 C 5.249549 5.077390 4.925191 3.908439 4.682435 12 C 4.062105 4.095259 3.770347 2.585348 3.159787 13 C 3.421206 2.991359 2.444638 1.456827 2.651283 14 C 4.121128 3.188738 2.781932 2.383769 3.817295 15 C 5.152605 4.250154 4.177427 3.788922 5.138830 16 C 5.210772 4.721095 4.864644 4.224030 5.295535 17 H 5.736881 5.797417 5.777148 4.720841 5.266166 18 H 4.662213 4.822418 4.229216 2.882528 3.107545 19 H 6.134785 5.193059 4.904553 4.444213 5.789730 20 H 4.604123 4.244222 4.706575 4.216576 5.191010 21 H 2.213092 1.102632 2.197380 2.741903 3.754544 22 H 1.101677 2.199587 3.179283 3.710761 3.577519 23 H 2.177695 3.014908 2.752731 3.013110 2.186035 24 H 3.265755 3.949361 3.290027 2.167478 1.101369 25 H 3.540012 3.945331 3.917669 2.841570 3.070164 26 H 6.086629 5.792680 5.409853 4.344056 5.155118 27 H 6.246650 5.736285 5.932094 5.317300 6.383191 28 H 5.336691 4.250675 4.437003 4.372956 5.777317 29 H 4.303017 3.072429 2.513851 2.595728 4.092140 30 H 2.913765 2.203332 1.083640 2.162287 2.683283 6 7 8 9 10 6 C 0.000000 7 H 2.176770 0.000000 8 H 3.342557 2.973669 0.000000 9 H 2.211058 4.023088 4.604449 0.000000 10 H 1.102130 2.418164 4.244259 2.783264 0.000000 11 C 5.507922 4.604131 6.097878 5.531296 5.818127 12 C 4.064952 3.556348 5.181790 4.028174 4.390011 13 C 3.550506 3.275080 4.021449 3.440472 4.228949 14 C 4.565109 4.034927 4.019249 4.495373 5.361769 15 C 5.798983 4.825666 5.001669 5.898166 6.483721 16 C 5.863120 4.580451 5.593511 6.203137 6.312568 17 H 5.980468 4.938636 6.827360 6.155018 6.102119 18 H 4.292326 4.266096 5.910370 3.767695 4.526042 19 H 6.638722 5.853786 5.918999 6.429393 7.340420 20 H 5.462032 3.862858 5.072655 6.195412 5.846087 21 H 3.447642 2.294512 1.770540 4.604671 4.235252 22 H 2.177543 1.777078 2.351423 4.277430 2.540049 23 H 1.105469 3.066676 3.388304 2.316548 1.771283 24 H 2.222786 3.272014 4.922119 1.769251 2.359801 25 H 3.610322 2.835292 5.028080 4.075690 3.722693 26 H 6.198978 5.551443 6.797943 5.850903 6.564911 27 H 6.946801 5.562762 6.548727 7.281859 7.356392 28 H 6.217361 5.055924 4.802200 6.550462 6.951997 29 H 4.763527 4.468317 3.676257 4.597311 5.700477 30 H 2.784822 3.801166 2.461477 2.735110 3.879151 11 12 13 14 15 11 C 0.000000 12 C 1.540513 0.000000 13 C 2.534745 1.504380 0.000000 14 C 2.838443 2.506711 1.355026 0.000000 15 C 2.507603 3.005340 2.514316 1.493871 0.000000 16 C 1.534867 2.538778 2.829472 2.496897 1.535958 17 H 1.104411 2.179608 3.457311 3.894183 3.474071 18 H 2.177941 1.108447 2.144198 3.232580 3.844213 19 H 2.872273 3.571555 3.172958 2.145930 1.109056 20 H 2.176048 2.769570 3.015721 2.848014 2.176796 21 H 4.461244 3.770554 2.775263 2.699460 3.448045 22 H 6.260487 5.125196 4.506309 5.111746 6.079518 23 H 6.490290 5.037113 4.336650 5.223729 6.551631 24 H 4.277330 2.750215 2.804953 4.129458 5.274954 25 H 2.181004 1.109013 2.141554 3.222328 3.702438 26 H 1.107383 2.177653 2.980875 3.114945 2.728219 27 H 2.183868 3.500007 3.905397 3.450117 2.183048 28 H 3.470247 3.940747 3.293635 2.135318 1.109304 29 H 3.919724 3.502364 2.135989 1.090476 2.186779 30 H 5.929099 4.716475 3.405676 3.708193 5.134680 16 17 18 19 20 16 C 0.000000 17 H 2.180627 0.000000 18 H 3.468729 2.633814 0.000000 19 H 2.185304 3.833830 4.189081 0.000000 20 H 1.106801 2.545817 3.833587 3.089101 0.000000 21 H 3.854271 5.169471 4.677938 4.470932 3.303208 22 H 6.124059 6.685462 5.730641 7.094449 5.408978 23 H 6.788780 7.028663 5.202074 7.353803 6.410083 24 H 5.158028 4.687298 2.461603 5.881587 5.098522 25 H 2.989459 2.391398 1.773057 4.444080 2.815215 26 H 2.169876 1.769429 2.384518 2.648440 3.088496 27 H 1.103787 2.487032 4.323238 2.461257 1.770497 28 H 2.180463 4.327446 4.860352 1.769746 2.449981 29 H 3.464976 4.983015 4.120610 2.635174 3.748043 30 H 5.917134 6.789993 5.025395 5.769844 5.787100 21 22 23 24 25 21 H 0.000000 22 H 2.853143 0.000000 23 H 3.999101 2.414106 0.000000 24 H 4.352268 4.187575 3.012150 0.000000 25 H 3.659576 4.519114 4.679667 2.556849 0.000000 26 H 5.230266 7.139126 7.116642 4.742576 3.062053 27 H 4.802952 7.114923 7.883008 6.192557 3.923972 28 H 3.328433 6.133273 6.899772 6.043768 4.472832 29 H 2.754321 5.200950 5.215132 4.638776 4.168007 30 H 3.100498 3.503341 2.561823 3.759777 4.869120 26 27 28 29 30 26 H 0.000000 27 H 2.537820 0.000000 28 H 3.782554 2.577249 0.000000 29 H 4.100370 4.330558 2.428031 0.000000 30 H 6.336494 6.976763 5.355357 3.241382 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7515731 0.6390924 0.5755230 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6211481647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000065 0.000376 -0.000031 Rot= 1.000000 -0.000071 0.000029 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.725719191947E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.50D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.19D-04 Max=4.32D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.40D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.03D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.27D-06 Max=3.18D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=3.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.83D-08 Max=7.05D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.26D-08 Max=1.24D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=1.46D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190921 0.000177908 -0.000134481 2 6 0.002586765 -0.000685874 -0.000941849 3 6 0.001739304 -0.000152661 -0.000632274 4 6 0.000082517 -0.001219316 -0.000165908 5 6 -0.001267474 0.000089345 -0.000210624 6 6 -0.001493604 0.001675920 0.000890869 7 1 -0.000062786 -0.000134723 -0.000034603 8 1 0.000357740 0.000046211 -0.000099217 9 1 -0.000074746 0.000001564 0.000002845 10 1 -0.000355966 0.000155312 0.000113699 11 6 0.000909316 0.000954633 0.000399912 12 6 0.001171469 -0.001037204 0.000398287 13 6 0.000148343 -0.001732019 0.000521528 14 6 -0.000611265 -0.001343440 0.001079992 15 6 -0.001962347 0.001218487 -0.000677933 16 6 -0.001343672 0.001192734 -0.000447174 17 1 0.000169733 0.000076168 0.000068302 18 1 0.000193282 -0.000100579 0.000037137 19 1 -0.000040813 0.000311419 -0.000114653 20 1 -0.000191653 -0.000006243 -0.000028005 21 1 0.000255259 -0.000226137 -0.000121971 22 1 0.000052899 0.000113471 0.000001505 23 1 -0.000033368 0.000328938 0.000177598 24 1 -0.000189584 -0.000009673 -0.000105669 25 1 0.000110993 -0.000145405 0.000035944 26 1 0.000107958 0.000202538 0.000060444 27 1 -0.000136005 0.000217463 -0.000091728 28 1 -0.000414988 0.000117198 -0.000137819 29 1 -0.000062467 -0.000201047 0.000206583 30 1 0.000164241 0.000115010 -0.000050737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586765 RMS 0.000686118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004491835 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.43634 # 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 2.271099 -0.476165 1.282135 2 6 0 1.596558 -1.613453 0.416223 3 6 0 1.566509 -0.943956 -0.916480 4 6 0 0.894323 0.263357 -0.873429 5 6 0 1.893528 1.352743 -0.618561 6 6 0 2.838235 0.742317 0.488202 7 1 0 1.512162 -0.103845 1.992831 8 1 0 2.193064 -2.537079 0.424866 9 1 0 2.486024 1.627154 -1.507305 10 1 0 3.106095 1.533951 1.206738 11 6 0 -2.642262 1.195215 0.504535 12 6 0 -1.148541 1.421094 0.203711 13 6 0 -0.523839 0.271381 -0.538919 14 6 0 -1.221288 -0.839896 -0.876349 15 6 0 -2.577948 -1.164564 -0.341453 16 6 0 -2.924105 -0.271233 0.859109 17 1 0 -2.964156 1.858059 1.327233 18 1 0 -1.026502 2.350484 -0.387946 19 1 0 -3.340142 -1.051472 -1.139213 20 1 0 -2.318276 -0.569280 1.736122 21 1 0 0.606921 -1.864196 0.832804 22 1 0 3.087787 -0.917272 1.875563 23 1 0 3.776973 0.428977 -0.004351 24 1 0 1.413975 2.276667 -0.258986 25 1 0 -0.596240 1.583381 1.151698 26 1 0 -3.245887 1.481689 -0.378567 27 1 0 -3.980621 -0.405396 1.149193 28 1 0 -2.609726 -2.231977 -0.041530 29 1 0 -0.789939 -1.606091 -1.521242 30 1 0 2.423342 -1.101710 -1.560913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580580 0.000000 3 C 2.355670 1.491720 0.000000 4 C 2.662492 2.383014 1.382495 0.000000 5 C 2.664603 3.155517 2.338914 1.500043 0.000000 6 C 1.560985 2.663944 2.536520 2.421206 1.577978 7 H 1.104399 2.184430 3.028669 2.954997 3.014375 8 H 2.233465 1.099536 2.174815 3.348842 4.038462 9 H 3.500160 3.872033 2.793776 2.189806 1.102823 10 H 2.177951 3.579073 3.608102 3.291419 2.198834 11 C 5.247789 5.085667 4.930425 3.908271 4.675420 12 C 4.056665 4.097463 3.770913 2.583385 3.151982 13 C 3.418587 2.993489 2.447274 1.457101 2.649405 14 C 4.121664 3.195213 2.790027 2.385997 3.817878 15 C 5.159766 4.266389 4.189970 3.791915 5.138844 16 C 5.216425 4.736465 4.875540 4.227040 5.294374 17 H 5.732236 5.803572 5.780351 4.719517 5.257238 18 H 4.653309 4.820780 4.225681 2.877735 3.094389 19 H 6.138397 5.206362 4.912880 4.441859 5.782960 20 H 4.612715 4.261263 4.718924 4.221828 5.194035 21 H 2.213146 1.102630 2.197191 2.742319 3.756396 22 H 1.101686 2.199570 3.179702 3.709734 3.577692 23 H 2.177610 3.017054 2.757367 3.015360 2.185855 24 H 3.269220 3.952503 3.290589 2.168178 1.101318 25 H 3.532757 3.945761 3.916921 2.839961 3.063650 26 H 6.085084 5.801798 5.415926 4.344025 5.146630 27 H 6.253533 5.753396 5.943711 5.320085 6.381350 28 H 5.353262 4.276088 4.457070 4.381450 5.784676 29 H 4.301814 3.073954 2.521311 2.598314 4.095183 30 H 2.915031 2.203298 1.083671 2.161931 2.681990 6 7 8 9 10 6 C 0.000000 7 H 2.176780 0.000000 8 H 3.342857 2.973680 0.000000 9 H 2.211116 4.024390 4.599994 0.000000 10 H 1.102146 2.416804 4.244789 2.785534 0.000000 11 C 5.499203 4.600198 6.108744 5.525702 5.800986 12 C 4.054141 3.550455 5.184821 4.022449 4.372726 13 C 3.546872 3.270451 4.024660 3.440227 4.221116 14 C 4.565646 4.030597 4.028820 4.497621 5.357297 15 C 5.801686 4.827319 5.023306 5.898873 6.479755 16 C 5.862544 4.581900 5.613203 6.202683 6.304193 17 H 5.967964 4.932495 6.835819 6.147550 6.080091 18 H 4.276684 4.258713 5.908852 3.756861 4.504231 19 H 6.636151 5.852568 5.938833 6.422985 7.330884 20 H 5.465089 3.867142 5.093508 6.198825 5.841886 21 H 3.448395 2.294333 1.770603 4.603983 4.234749 22 H 2.177449 1.777080 2.351346 4.275514 2.540896 23 H 1.105449 3.066269 3.389761 2.315393 1.771377 24 H 2.222844 3.278286 4.924102 1.769026 2.358653 25 H 3.597671 2.828355 5.028587 4.070941 3.703074 26 H 6.189870 5.547654 6.810153 5.843800 6.547029 27 H 6.946291 5.565368 6.571386 7.280503 7.347511 28 H 6.229552 5.065326 4.835018 6.558052 6.957801 29 H 4.766187 4.461516 3.681356 4.602825 5.699194 30 H 2.787731 3.801984 2.461022 2.730110 3.882364 11 12 13 14 15 11 C 0.000000 12 C 1.540363 0.000000 13 C 2.535741 1.504524 0.000000 14 C 2.840367 2.506770 1.354706 0.000000 15 C 2.507666 3.004336 2.514020 1.494005 0.000000 16 C 1.534806 2.538926 2.830228 2.496953 1.535972 17 H 1.104450 2.179380 3.457632 3.895166 3.474179 18 H 2.177579 1.108475 2.144325 3.233419 3.842487 19 H 2.869939 3.566531 3.168889 2.145555 1.109121 20 H 2.176055 2.770947 3.017039 2.846334 2.176720 21 H 4.474925 3.777636 2.778656 2.704208 3.465798 22 H 6.259057 5.119524 4.504050 5.113427 6.089078 23 H 6.484802 5.028745 4.336770 5.230012 6.560338 24 H 4.266798 2.740909 2.802616 4.127797 5.271083 25 H 2.180757 1.109077 2.141208 3.221168 3.702413 26 H 1.107384 2.177516 2.983304 3.120343 2.729500 27 H 2.183746 3.500097 3.906033 3.450439 2.183083 28 H 3.470575 3.942097 3.296228 2.136018 1.109205 29 H 3.922013 3.502557 2.135572 1.090415 2.187196 30 H 5.933152 4.715590 3.408185 3.717594 5.148198 16 17 18 19 20 16 C 0.000000 17 H 2.180511 0.000000 18 H 3.468349 2.634165 0.000000 19 H 2.185211 3.832766 4.182181 0.000000 20 H 1.106803 2.544862 3.834757 3.089380 0.000000 21 H 3.873806 5.181914 4.682075 4.486499 3.324090 22 H 6.131346 6.680505 5.720933 7.101067 5.419047 23 H 6.792665 7.018419 5.187745 7.357510 6.416995 24 H 5.153724 4.675398 2.444996 5.869662 5.099958 25 H 2.990678 2.390248 1.773154 4.440689 2.817961 26 H 2.169820 1.769401 2.383393 2.646577 3.088501 27 H 1.103800 2.487596 4.322556 2.462606 1.770518 28 H 2.180482 4.327532 4.860612 1.769748 2.451439 29 H 3.464474 4.984111 4.122475 2.637628 3.744491 30 H 5.928018 6.791668 5.019454 5.779109 5.799730 21 22 23 24 25 21 H 0.000000 22 H 2.852843 0.000000 23 H 4.001087 2.412766 0.000000 24 H 4.357762 4.190369 3.010408 0.000000 25 H 3.665389 4.511020 4.668413 2.551791 0.000000 26 H 5.244663 7.138035 7.111174 4.728699 3.061483 27 H 4.824286 7.124046 7.887148 6.186929 3.925465 28 H 3.353586 6.153483 6.918958 6.046927 4.476033 29 H 2.749431 5.200916 5.224858 4.639648 4.165916 30 H 3.100105 3.504979 2.568697 3.758626 4.866811 26 27 28 29 30 26 H 0.000000 27 H 2.536725 0.000000 28 H 3.782804 2.575572 0.000000 29 H 4.107525 4.330513 2.427531 0.000000 30 H 6.341297 6.988582 5.377527 3.252868 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7513808 0.6386630 0.5750105 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5724920603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000063 0.000373 -0.000036 Rot= 1.000000 -0.000070 0.000029 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721947651722E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.93D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.31D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.44D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.26D-06 Max=3.12D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=3.87D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.81D-08 Max=6.97D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=1.22D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.43D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180188 0.000169856 -0.000135484 2 6 0.002522342 -0.000659645 -0.000912324 3 6 0.001648863 -0.000148573 -0.000610953 4 6 0.000073078 -0.001173548 -0.000143430 5 6 -0.001211992 0.000067987 -0.000219988 6 6 -0.001454685 0.001601482 0.000852548 7 1 -0.000060859 -0.000130779 -0.000036148 8 1 0.000349225 0.000048629 -0.000097689 9 1 -0.000070673 -0.000003234 0.000000795 10 1 -0.000346304 0.000146064 0.000107552 11 6 0.000866327 0.000917261 0.000368338 12 6 0.001118125 -0.000998913 0.000411787 13 6 0.000144670 -0.001654686 0.000526173 14 6 -0.000584963 -0.001277581 0.001047336 15 6 -0.001850323 0.001170751 -0.000643754 16 6 -0.001309884 0.001161528 -0.000450021 17 1 0.000160189 0.000072711 0.000063290 18 1 0.000186635 -0.000096591 0.000039881 19 1 -0.000033585 0.000293649 -0.000109330 20 1 -0.000189972 -0.000003242 -0.000026605 21 1 0.000252233 -0.000220989 -0.000117087 22 1 0.000049143 0.000110755 0.000002695 23 1 -0.000035602 0.000317316 0.000172811 24 1 -0.000179466 -0.000009532 -0.000105788 25 1 0.000103723 -0.000141492 0.000038271 26 1 0.000106462 0.000194189 0.000055482 27 1 -0.000132236 0.000210802 -0.000093805 28 1 -0.000391999 0.000115740 -0.000130235 29 1 -0.000061563 -0.000190201 0.000197385 30 1 0.000152900 0.000110287 -0.000051703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522342 RMS 0.000659863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 17 Maximum DWI gradient std dev = 0.004648198 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.61174 # 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 2.271760 -0.475555 1.281622 2 6 0 1.605871 -1.615860 0.412851 3 6 0 1.572517 -0.944530 -0.918735 4 6 0 0.894540 0.259077 -0.873935 5 6 0 1.889091 1.352966 -0.619416 6 6 0 2.832828 0.748159 0.491310 7 1 0 1.509111 -0.109390 1.991569 8 1 0 2.208733 -2.535382 0.420514 9 1 0 2.483005 1.626911 -1.507369 10 1 0 3.091131 1.541022 1.212012 11 6 0 -2.639101 1.198591 0.505854 12 6 0 -1.144436 1.417424 0.205280 13 6 0 -0.523307 0.265325 -0.536945 14 6 0 -1.223356 -0.844507 -0.872500 15 6 0 -2.584675 -1.160226 -0.343751 16 6 0 -2.928942 -0.266958 0.857417 17 1 0 -2.957287 1.861401 1.330074 18 1 0 -1.018296 2.346421 -0.386189 19 1 0 -3.342320 -1.038627 -1.144677 20 1 0 -2.326501 -0.569499 1.735228 21 1 0 0.617515 -1.874071 0.827902 22 1 0 3.090132 -0.912503 1.875825 23 1 0 3.776196 0.442556 0.002808 24 1 0 1.406074 2.276485 -0.263617 25 1 0 -0.591700 1.577179 1.153517 26 1 0 -3.241402 1.490262 -0.376450 27 1 0 -3.986756 -0.396237 1.145026 28 1 0 -2.626780 -2.228005 -0.046771 29 1 0 -0.792392 -1.614586 -1.512905 30 1 0 2.430170 -1.096966 -1.563412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580654 0.000000 3 C 2.355939 1.491616 0.000000 4 C 2.661361 2.382687 1.382147 0.000000 5 C 2.665309 3.155902 2.338439 1.500169 0.000000 6 C 1.561047 2.664614 2.538071 2.420755 1.578019 7 H 1.104417 2.184300 3.028424 2.953740 3.016640 8 H 2.233465 1.099555 2.174665 3.348387 4.037682 9 H 3.499066 3.869389 2.790661 2.189847 1.102833 10 H 2.177797 3.579184 3.608911 3.289311 2.198725 11 C 5.246059 5.094071 4.935600 3.908084 4.668467 12 C 4.051206 4.099766 3.771481 2.581452 3.144291 13 C 3.415917 2.995725 2.449897 1.457358 2.647533 14 C 4.122160 3.201818 2.798044 2.388176 3.818412 15 C 5.166776 4.282607 4.202307 3.794793 5.138746 16 C 5.222141 4.752020 4.886405 4.230048 5.293263 17 H 5.727708 5.809909 5.783555 4.718227 5.248466 18 H 4.644309 4.819168 4.222117 2.872950 3.081274 19 H 6.141813 5.219548 4.920928 4.439405 5.776096 20 H 4.621535 4.278679 4.731438 4.227218 5.197253 21 H 2.213196 1.102627 2.197001 2.742865 3.758378 22 H 1.101695 2.199553 3.180211 3.708692 3.577859 23 H 2.177526 3.019192 2.762146 3.017662 2.185675 24 H 3.272751 3.955739 3.291173 2.168891 1.101265 25 H 3.525554 3.946315 3.916259 2.838462 3.057432 26 H 6.083469 5.810941 5.421817 4.343883 5.138078 27 H 6.260509 5.770705 5.955271 5.322846 6.379542 28 H 5.369488 4.301314 4.476798 4.389700 5.791750 29 H 4.300674 3.075744 2.528796 2.600891 4.098175 30 H 2.916413 2.203256 1.083704 2.161571 2.680683 6 7 8 9 10 6 C 0.000000 7 H 2.176785 0.000000 8 H 3.343075 2.973739 0.000000 9 H 2.211176 4.025640 4.595284 0.000000 10 H 1.102163 2.415442 4.245252 2.787871 0.000000 11 C 5.490455 4.596283 6.119749 5.520190 5.783725 12 C 4.043310 3.544474 5.187941 4.016887 4.355320 13 C 3.543174 3.265657 4.027993 3.439993 4.213124 14 C 4.566092 4.026123 4.038586 4.499787 5.352639 15 C 5.804188 4.828774 5.044989 5.899451 6.475486 16 C 5.861952 4.583387 5.633146 6.202267 6.295697 17 H 5.955523 4.926489 6.844469 6.140264 6.058048 18 H 4.260939 4.251179 5.907324 3.746178 4.482221 19 H 6.633363 5.851145 5.958547 6.416467 7.321056 20 H 5.468293 3.871605 5.114832 6.202419 5.837704 21 H 3.449202 2.294159 1.770669 4.603305 4.234286 22 H 2.177357 1.777081 2.351283 4.273549 2.541738 23 H 1.105428 3.065859 3.391096 2.314233 1.771473 24 H 2.222908 3.284643 4.926089 1.768798 2.357500 25 H 3.585133 2.821391 5.029202 4.066522 3.683473 26 H 6.180614 5.543804 6.822384 5.836650 6.528917 27 H 6.945769 5.568076 6.594311 7.279158 7.338525 28 H 6.241346 5.074342 4.867752 6.565335 6.963089 29 H 4.768821 4.454645 3.686831 4.608205 5.697787 30 H 2.790790 3.802835 2.460495 2.724966 3.885721 11 12 13 14 15 11 C 0.000000 12 C 1.540213 0.000000 13 C 2.536729 1.504669 0.000000 14 C 2.842260 2.506824 1.354398 0.000000 15 C 2.507749 3.003332 2.513714 1.494137 0.000000 16 C 1.534743 2.539072 2.831015 2.497038 1.535985 17 H 1.104490 2.179152 3.457957 3.896124 3.474299 18 H 2.177214 1.108504 2.144458 3.234280 3.840822 19 H 2.867737 3.561638 3.164880 2.145174 1.109186 20 H 2.176056 2.772342 3.018478 2.844785 2.176640 21 H 4.488932 3.784979 2.782319 2.709276 3.483729 22 H 6.257607 5.113789 4.501742 5.115085 6.098469 23 H 6.479250 5.020357 4.336874 5.236241 6.568843 24 H 4.256451 2.731840 2.800353 4.126164 5.267208 25 H 2.180516 1.109141 2.140864 3.219985 3.702317 26 H 1.107384 2.177379 2.985677 3.125655 2.730833 27 H 2.183619 3.500182 3.906683 3.450759 2.183109 28 H 3.470894 3.943352 3.298721 2.136701 1.109108 29 H 3.924243 3.502738 2.135174 1.090353 2.187612 30 H 5.937082 4.714683 3.410645 3.726841 5.161419 16 17 18 19 20 16 C 0.000000 17 H 2.180394 0.000000 18 H 3.467977 2.634480 0.000000 19 H 2.185117 3.831815 4.175517 0.000000 20 H 1.106805 2.543878 3.835935 3.089631 0.000000 21 H 3.893718 5.194722 4.686411 4.502147 3.345501 22 H 6.138659 6.675602 5.711083 7.107445 5.429303 23 H 6.796517 7.008177 5.173314 7.360971 6.424052 24 H 5.149580 4.663803 2.428473 5.857770 5.101678 25 H 2.991858 2.389133 1.773249 4.437348 2.820665 26 H 2.169765 1.769375 2.382289 2.644927 3.088502 27 H 1.103813 2.488168 4.321868 2.463880 1.770538 28 H 2.180496 4.327606 4.860843 1.769750 2.452820 29 H 3.464011 4.985156 4.124329 2.639972 3.741131 30 H 5.938805 6.793297 5.013451 5.787951 5.812500 21 22 23 24 25 21 H 0.000000 22 H 2.852471 0.000000 23 H 4.003100 2.411443 0.000000 24 H 4.363525 4.193197 3.008614 0.000000 25 H 3.671424 4.502902 4.657254 2.547233 0.000000 26 H 5.259319 7.136830 7.105505 4.714860 3.060927 27 H 4.846016 7.133228 7.891240 6.181450 3.926940 28 H 3.378723 6.173330 6.937755 6.049905 4.479025 29 H 2.744913 5.201000 5.234617 4.640517 4.163826 30 H 3.099676 3.506840 2.575842 3.757448 4.864613 26 27 28 29 30 26 H 0.000000 27 H 2.535611 0.000000 28 H 3.783115 2.573964 0.000000 29 H 4.114518 4.330466 2.427099 0.000000 30 H 6.345814 7.000257 5.399276 3.264258 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512093 0.6382368 0.5744953 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5241355990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000062 0.000371 -0.000042 Rot= 1.000000 -0.000070 0.000030 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718322227792E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.93D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.49D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.30D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.37D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.24D-06 Max=3.07D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=3.78D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.79D-08 Max=6.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.24D-08 Max=1.20D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=1.40D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170531 0.000161491 -0.000136251 2 6 0.002453047 -0.000631632 -0.000882123 3 6 0.001560884 -0.000143526 -0.000589397 4 6 0.000064472 -0.001127044 -0.000123306 5 6 -0.001155737 0.000048234 -0.000227990 6 6 -0.001413281 0.001527282 0.000814263 7 1 -0.000058614 -0.000126762 -0.000037376 8 1 0.000339767 0.000050826 -0.000095876 9 1 -0.000066540 -0.000007598 -0.000001030 10 1 -0.000336221 0.000136893 0.000101428 11 6 0.000823393 0.000879629 0.000336574 12 6 0.001065672 -0.000961645 0.000425043 13 6 0.000140821 -0.001578052 0.000528303 14 6 -0.000559301 -0.001212486 0.001013766 15 6 -0.001741400 0.001121753 -0.000609065 16 6 -0.001275534 0.001129505 -0.000451222 17 1 0.000150644 0.000069431 0.000058191 18 1 0.000180164 -0.000092598 0.000042795 19 1 -0.000026992 0.000276036 -0.000103977 20 1 -0.000187984 -0.000000292 -0.000025222 21 1 0.000248541 -0.000215064 -0.000112264 22 1 0.000045581 0.000107717 0.000003596 23 1 -0.000037619 0.000305582 0.000167879 24 1 -0.000169487 -0.000009416 -0.000105536 25 1 0.000096545 -0.000137869 0.000040576 26 1 0.000104904 0.000185675 0.000050443 27 1 -0.000128361 0.000204085 -0.000095516 28 1 -0.000369410 0.000113827 -0.000122613 29 1 -0.000060549 -0.000179572 0.000188219 30 1 0.000142065 0.000105590 -0.000052314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453047 RMS 0.000633542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 16 Maximum DWI gradient std dev = 0.004820230 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.78713 # 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 2.272414 -0.474952 1.281085 2 6 0 1.615297 -1.618255 0.409456 3 6 0 1.578440 -0.945107 -0.921002 4 6 0 0.894734 0.254799 -0.874388 5 6 0 1.884687 1.353125 -0.620336 6 6 0 2.827358 0.753958 0.494400 7 1 0 1.506034 -0.114979 1.990211 8 1 0 2.224622 -2.533542 0.416068 9 1 0 2.480052 1.626465 -1.507518 10 1 0 3.076011 1.547984 1.217238 11 6 0 -2.635973 1.201963 0.507105 12 6 0 -1.140359 1.413742 0.206966 13 6 0 -0.522768 0.259313 -0.534883 14 6 0 -1.225413 -0.849063 -0.868623 15 6 0 -2.591268 -1.155901 -0.346011 16 6 0 -2.933846 -0.262630 0.855652 17 1 0 -2.950568 1.864730 1.332789 18 1 0 -1.010041 2.342377 -0.384222 19 1 0 -3.344270 -1.026050 -1.150103 20 1 0 -2.334969 -0.569599 1.734366 21 1 0 0.628343 -1.884082 0.823024 22 1 0 3.092422 -0.907680 1.876135 23 1 0 3.775318 0.456160 0.010032 24 1 0 1.398299 2.276301 -0.268423 25 1 0 -0.587295 1.570877 1.155524 26 1 0 -3.236802 1.498803 -0.374480 27 1 0 -3.992979 -0.387007 1.140616 28 1 0 -2.643523 -2.223926 -0.051890 29 1 0 -0.794904 -1.622942 -1.504632 30 1 0 2.436791 -1.092238 -1.566037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580722 0.000000 3 C 2.356232 1.491510 0.000000 4 C 2.660188 2.382393 1.381811 0.000000 5 C 2.666008 3.156286 2.337960 1.500289 0.000000 6 C 1.561108 2.665278 2.539682 2.420284 1.578058 7 H 1.104436 2.184162 3.028120 2.952346 3.018885 8 H 2.233457 1.099578 2.174496 3.347943 4.036814 9 H 3.497910 3.866626 2.787452 2.189875 1.102844 10 H 2.177639 3.579283 3.609750 3.287125 2.198614 11 C 5.244364 5.102593 4.940716 3.907881 4.661582 12 C 4.045729 4.102152 3.772049 2.579551 3.136720 13 C 3.413199 2.998059 2.452507 1.457600 2.645670 14 C 4.122620 3.208547 2.805986 2.390307 3.818900 15 C 5.173638 4.298801 4.214441 3.797561 5.138545 16 C 5.227927 4.767757 4.897244 4.233060 5.292208 17 H 5.723314 5.816429 5.786767 4.716975 5.239860 18 H 4.635202 4.817564 4.218521 2.868172 3.068195 19 H 6.145041 5.232613 4.928704 4.436863 5.769153 20 H 4.630594 4.296471 4.744128 4.232755 5.200672 21 H 2.213241 1.102624 2.196812 2.743535 3.760478 22 H 1.101704 2.199537 3.180804 3.707637 3.578021 23 H 2.177445 3.021329 2.767065 3.020018 2.185497 24 H 3.276346 3.959062 3.291774 2.169617 1.101213 25 H 3.518397 3.946973 3.915679 2.837078 3.051523 26 H 6.081781 5.820091 5.427517 4.343621 5.129456 27 H 6.267584 5.788205 5.966779 5.325589 6.377772 28 H 5.385366 4.326340 4.496187 4.397709 5.798544 29 H 4.299597 3.077794 2.536305 2.603458 4.101117 30 H 2.917905 2.203207 1.083737 2.161210 2.679360 6 7 8 9 10 6 C 0.000000 7 H 2.176787 0.000000 8 H 3.343215 2.973843 0.000000 9 H 2.211237 4.026841 4.590326 0.000000 10 H 1.102179 2.414075 4.245656 2.790274 0.000000 11 C 5.481684 4.592402 6.130878 5.514764 5.766349 12 C 4.032458 3.538410 5.191134 4.011494 4.337793 13 C 3.539413 3.260710 4.031439 3.439775 4.204975 14 C 4.566450 4.021518 4.048536 4.501877 5.347793 15 C 5.806493 4.830045 5.066700 5.899911 6.470919 16 C 5.861351 4.584927 5.653323 6.201898 6.287086 17 H 5.943159 4.920645 6.853303 6.133168 6.036003 18 H 4.245077 4.243485 5.905768 3.735649 4.459995 19 H 6.630371 5.849536 5.978126 6.409860 7.310948 20 H 5.471649 3.876266 5.136618 6.206201 5.833547 21 H 3.450061 2.293990 1.770739 4.602629 4.233858 22 H 2.177268 1.777081 2.351234 4.271534 2.542578 23 H 1.105407 3.065446 3.392321 2.313069 1.771569 24 H 2.222979 3.291087 4.928075 1.768568 2.356343 25 H 3.572716 2.814399 5.029904 4.062450 3.663897 26 H 6.171206 5.539904 6.834612 5.829450 6.510575 27 H 6.945243 5.570902 6.617487 7.277830 7.329439 28 H 6.252741 5.082977 4.900375 6.572319 6.967859 29 H 4.771432 4.447717 3.692671 4.613457 5.696255 30 H 2.793991 3.803715 2.459902 2.719677 3.889216 11 12 13 14 15 11 C 0.000000 12 C 1.540063 0.000000 13 C 2.537708 1.504814 0.000000 14 C 2.844119 2.506873 1.354101 0.000000 15 C 2.507853 3.002330 2.513403 1.494267 0.000000 16 C 1.534681 2.539215 2.831839 2.497152 1.535997 17 H 1.104529 2.178927 3.458291 3.897056 3.474432 18 H 2.176847 1.108534 2.144595 3.235168 3.839230 19 H 2.865670 3.556887 3.160938 2.144787 1.109252 20 H 2.176053 2.773749 3.020043 2.843372 2.176559 21 H 4.503248 3.792556 2.786236 2.714654 3.501826 22 H 6.256145 5.107991 4.499387 5.116721 6.107690 23 H 6.473636 5.011949 4.336960 5.242418 6.577152 24 H 4.246292 2.723011 2.798167 4.124561 5.263333 25 H 2.180281 1.109204 2.140523 3.218769 3.702139 26 H 1.107384 2.177242 2.987983 3.130868 2.732211 27 H 2.183489 3.500263 3.907351 3.451081 2.183129 28 H 3.471203 3.944507 3.301115 2.137367 1.109015 29 H 3.926411 3.502907 2.134796 1.090291 2.188025 30 H 5.940894 4.713755 3.413058 3.735942 5.174350 16 17 18 19 20 16 C 0.000000 17 H 2.180275 0.000000 18 H 3.467618 2.634752 0.000000 19 H 2.185020 3.830974 4.169113 0.000000 20 H 1.106808 2.542869 3.837115 3.089855 0.000000 21 H 3.913996 5.207884 4.690917 4.517866 3.367437 22 H 6.146006 6.670773 5.701078 7.113589 5.439758 23 H 6.800340 6.997950 5.158770 7.364197 6.431261 24 H 5.145600 4.652517 2.412028 5.845926 5.103685 25 H 2.992987 2.388060 1.773342 4.434057 2.823306 26 H 2.169712 1.769350 2.381213 2.643487 3.088498 27 H 1.103828 2.488749 4.321179 2.465075 1.770558 28 H 2.180505 4.327669 4.861052 1.769754 2.454122 29 H 3.463591 4.986151 4.126179 2.642204 3.737973 30 H 5.949502 6.794887 5.007387 5.796383 5.825419 21 22 23 24 25 21 H 0.000000 22 H 2.852032 0.000000 23 H 4.005139 2.410135 0.000000 24 H 4.369539 4.196060 3.006770 0.000000 25 H 3.677646 4.494758 4.646196 2.543193 0.000000 26 H 5.274208 7.135510 7.099632 4.701054 3.060390 27 H 4.868133 7.142478 7.895289 6.176122 3.928386 28 H 3.403832 6.192806 6.956164 6.052706 4.481791 29 H 2.740768 5.201201 5.244406 4.641383 4.161731 30 H 3.099212 3.508912 2.583251 3.756238 4.862528 26 27 28 29 30 26 H 0.000000 27 H 2.534482 0.000000 28 H 3.783485 2.572426 0.000000 29 H 4.121335 4.330422 2.426733 0.000000 30 H 6.350036 7.011795 5.420604 3.275556 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7510616 0.6378129 0.5739770 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4760604202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000060 0.000368 -0.000047 Rot= 1.000000 -0.000069 0.000031 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714843304845E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.48D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.18D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.38D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.43D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.23D-06 Max=3.01D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=3.76D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.78D-08 Max=6.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.17D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.37D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161961 0.000152896 -0.000136800 2 6 0.002379193 -0.000602162 -0.000851218 3 6 0.001475050 -0.000137803 -0.000567616 4 6 0.000056614 -0.001079963 -0.000105301 5 6 -0.001099126 0.000030120 -0.000234574 6 6 -0.001369632 0.001453518 0.000775991 7 1 -0.000056071 -0.000122678 -0.000038294 8 1 0.000329446 0.000052785 -0.000093798 9 1 -0.000062401 -0.000011514 -0.000002632 10 1 -0.000325745 0.000127822 0.000095333 11 6 0.000780702 0.000841869 0.000304674 12 6 0.001014224 -0.000925257 0.000438018 13 6 0.000136807 -0.001502123 0.000528107 14 6 -0.000534146 -0.001148195 0.000979271 15 6 -0.001635489 0.001071604 -0.000574031 16 6 -0.001240455 0.001096720 -0.000450959 17 1 0.000141122 0.000066324 0.000053023 18 1 0.000173876 -0.000088608 0.000045859 19 1 -0.000021004 0.000258599 -0.000098619 20 1 -0.000185687 0.000002598 -0.000023873 21 1 0.000244214 -0.000208441 -0.000107479 22 1 0.000042225 0.000104395 0.000004214 23 1 -0.000039433 0.000293761 0.000162791 24 1 -0.000159685 -0.000009328 -0.000104909 25 1 0.000089467 -0.000134505 0.000042846 26 1 0.000103293 0.000177028 0.000045339 27 1 -0.000124355 0.000197314 -0.000096874 28 1 -0.000347236 0.000111478 -0.000114965 29 1 -0.000059416 -0.000169156 0.000179072 30 1 0.000131687 0.000100900 -0.000052596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379193 RMS 0.000607177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005009653 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 5.96252 # 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 2.273064 -0.474357 1.280523 2 6 0 1.624828 -1.620632 0.406038 3 6 0 1.584278 -0.945686 -0.923280 4 6 0 0.894906 0.250527 -0.874792 5 6 0 1.880319 1.353220 -0.621321 6 6 0 2.821829 0.759713 0.497470 7 1 0 1.502943 -0.120614 1.988762 8 1 0 2.240711 -2.531557 0.411534 9 1 0 2.477168 1.625821 -1.507750 10 1 0 3.060736 1.554833 1.222416 11 6 0 -2.632881 1.205331 0.508281 12 6 0 -1.136311 1.410045 0.208778 13 6 0 -0.522221 0.253344 -0.532736 14 6 0 -1.227459 -0.853561 -0.864717 15 6 0 -2.597727 -1.151594 -0.348228 16 6 0 -2.938822 -0.258247 0.853812 17 1 0 -2.944011 1.868054 1.335365 18 1 0 -1.001722 2.338355 -0.382021 19 1 0 -3.346002 -1.013755 -1.155488 20 1 0 -2.343687 -0.569571 1.733540 21 1 0 0.639398 -1.894210 0.818171 22 1 0 3.094662 -0.902813 1.876487 23 1 0 3.774339 0.469790 0.017320 24 1 0 1.390653 2.276114 -0.273402 25 1 0 -0.583033 1.564454 1.157732 26 1 0 -3.232079 1.507303 -0.372672 27 1 0 -3.999292 -0.377700 1.135958 28 1 0 -2.659949 -2.219751 -0.056876 29 1 0 -0.797475 -1.631157 -1.496427 30 1 0 2.443211 -1.087527 -1.568784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580785 0.000000 3 C 2.356549 1.491403 0.000000 4 C 2.658977 2.382131 1.381488 0.000000 5 C 2.666702 3.156666 2.337475 1.500406 0.000000 6 C 1.561168 2.665936 2.541348 2.419795 1.578096 7 H 1.104457 2.184017 3.027763 2.950830 3.021115 8 H 2.233442 1.099603 2.174309 3.347509 4.035860 9 H 3.496694 3.863745 2.784152 2.189891 1.102858 10 H 2.177479 3.579369 3.610613 3.284861 2.198499 11 C 5.242710 5.111224 4.945773 3.907662 4.654766 12 C 4.040228 4.104608 3.772615 2.577683 3.129273 13 C 3.410437 3.000484 2.455104 1.457827 2.643818 14 C 4.123047 3.215394 2.813856 2.392393 3.819347 15 C 5.180356 4.314961 4.226376 3.800223 5.138246 16 C 5.233789 4.783670 4.908061 4.236082 5.291216 17 H 5.719070 5.823132 5.789992 4.715768 5.231427 18 H 4.625973 4.815951 4.214888 2.863398 3.055146 19 H 6.148089 5.245552 4.936215 4.434241 5.762147 20 H 4.639901 4.314638 4.757001 4.238447 5.204298 21 H 2.213282 1.102620 2.196622 2.744322 3.762689 22 H 1.101713 2.199522 3.181476 3.706569 3.578178 23 H 2.177366 3.023469 2.772123 3.022428 2.185320 24 H 3.280003 3.962462 3.292389 2.170355 1.101160 25 H 3.511285 3.947718 3.915182 2.835818 3.045941 26 H 6.080018 5.829229 5.433012 4.343226 5.120759 27 H 6.274767 5.805893 5.978238 5.328317 6.376044 28 H 5.400894 4.351154 4.515237 4.405479 5.805062 29 H 4.298587 3.080104 2.543839 2.606016 4.104010 30 H 2.919500 2.203151 1.083771 2.160848 2.678018 6 7 8 9 10 6 C 0.000000 7 H 2.176784 0.000000 8 H 3.343284 2.973987 0.000000 9 H 2.211299 4.027995 4.585124 0.000000 10 H 1.102197 2.412701 4.246004 2.792740 0.000000 11 C 5.472893 4.588572 6.142116 5.509427 5.748862 12 C 4.021585 3.532268 5.194383 4.006277 4.320142 13 C 3.535592 3.255624 4.034986 3.439576 4.196667 14 C 4.566722 4.016796 4.058657 4.503897 5.342762 15 C 5.808605 4.831142 5.088420 5.900261 6.466056 16 C 5.860745 4.586538 5.673722 6.201583 6.278362 17 H 5.930885 4.914989 6.862316 6.126267 6.013971 18 H 4.229085 4.235621 5.904163 3.725271 4.437532 19 H 6.627186 5.847758 5.997553 6.403183 7.300573 20 H 5.475164 3.881141 5.158856 6.210180 5.829419 21 H 3.450966 2.293826 1.770810 4.601948 4.233460 22 H 2.177181 1.777080 2.351197 4.269467 2.543419 23 H 1.105384 3.065029 3.393450 2.311904 1.771667 24 H 2.223057 3.297620 4.930055 1.768335 2.355185 25 H 3.560427 2.807376 5.030671 4.058742 3.644356 26 H 6.161642 5.535965 6.846809 5.822194 6.492001 27 H 6.944715 5.573864 6.640898 7.276525 7.320257 28 H 6.263736 5.091235 4.932859 6.579014 6.972109 29 H 4.774018 4.440744 3.698866 4.618584 5.694597 30 H 2.797330 3.804624 2.459246 2.714247 3.892840 11 12 13 14 15 11 C 0.000000 12 C 1.539913 0.000000 13 C 2.538677 1.504961 0.000000 14 C 2.845939 2.506913 1.353813 0.000000 15 C 2.507975 3.001331 2.513089 1.494396 0.000000 16 C 1.534618 2.539353 2.832702 2.497299 1.536006 17 H 1.104568 2.178703 3.458634 3.897961 3.474575 18 H 2.176479 1.108565 2.144739 3.236090 3.837723 19 H 2.863740 3.552290 3.157071 2.144395 1.109317 20 H 2.176044 2.775164 3.021743 2.842104 2.176475 21 H 4.517853 3.800342 2.790394 2.720334 3.520077 22 H 6.254679 5.102127 4.496988 5.118336 6.116743 23 H 6.467962 5.003520 4.337031 5.248546 6.585267 24 H 4.236323 2.714427 2.796058 4.122988 5.259463 25 H 2.180053 1.109266 2.140185 3.217512 3.701868 26 H 1.107385 2.177105 2.990211 3.135966 2.733630 27 H 2.183356 3.500337 3.908040 3.451406 2.183141 28 H 3.471501 3.945562 3.303410 2.138015 1.108925 29 H 3.928515 3.503062 2.134434 1.090229 2.188435 30 H 5.944587 4.712809 3.415424 3.744899 5.186995 16 17 18 19 20 16 C 0.000000 17 H 2.180155 0.000000 18 H 3.467273 2.634973 0.000000 19 H 2.184919 3.830244 4.162996 0.000000 20 H 1.106811 2.541839 3.838294 3.090051 0.000000 21 H 3.934629 5.221392 4.695566 4.533646 3.389891 22 H 6.153395 6.666040 5.690904 7.119504 5.450424 23 H 6.804138 6.987747 5.144100 7.367200 6.438627 24 H 5.141785 4.641546 2.395648 5.834142 5.105980 25 H 2.994052 2.387036 1.773432 4.430817 2.825866 26 H 2.169661 1.769326 2.380173 2.642255 3.088490 27 H 1.103844 2.489336 4.320491 2.466187 1.770578 28 H 2.180509 4.327721 4.861251 1.769758 2.455342 29 H 3.463217 4.987097 4.128031 2.644317 3.735026 30 H 5.960114 6.796447 5.001264 5.804416 5.838494 21 22 23 24 25 21 H 0.000000 22 H 2.851530 0.000000 23 H 4.007208 2.408838 0.000000 24 H 4.375788 4.198958 3.004877 0.000000 25 H 3.684019 4.486587 4.635248 2.539693 0.000000 26 H 5.289303 7.134075 7.093547 4.687277 3.059876 27 H 4.890627 7.151805 7.899299 6.170942 3.929792 28 H 3.428902 6.211905 6.974180 6.055333 4.484312 29 H 2.736999 5.201516 5.254226 4.642247 4.159625 30 H 3.098715 3.511182 2.590920 3.754994 4.860561 26 27 28 29 30 26 H 0.000000 27 H 2.533341 0.000000 28 H 3.783912 2.570962 0.000000 29 H 4.127959 4.330385 2.426429 0.000000 30 H 6.353955 7.023200 5.441511 3.286764 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7509406 0.6373908 0.5734555 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4282615704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000059 0.000365 -0.000051 Rot= 1.000000 -0.000068 0.000031 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.711511121116E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.29D-03 Max=2.47D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.29D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.39D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.02D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.22D-06 Max=2.96D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=3.86D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 67 RMS=7.77D-08 Max=6.76D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=1.15D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=1.34D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154465 0.000144154 -0.000137152 2 6 0.002301103 -0.000571561 -0.000819610 3 6 0.001391167 -0.000131593 -0.000545546 4 6 0.000049383 -0.001032416 -0.000089241 5 6 -0.001042497 0.000013651 -0.000239716 6 6 -0.001323950 0.001380363 0.000737725 7 1 -0.000053248 -0.000118520 -0.000038909 8 1 0.000318334 0.000054489 -0.000091468 9 1 -0.000058294 -0.000014976 -0.000004019 10 1 -0.000314895 0.000118871 0.000089265 11 6 0.000738421 0.000804099 0.000272699 12 6 0.000963866 -0.000889644 0.000450671 13 6 0.000132649 -0.001426952 0.000525765 14 6 -0.000509397 -0.001084747 0.000943838 15 6 -0.001532535 0.001020426 -0.000538820 16 6 -0.001204526 0.001063219 -0.000449374 17 1 0.000131651 0.000063390 0.000047802 18 1 0.000167769 -0.000084629 0.000049057 19 1 -0.000015603 0.000241365 -0.000093275 20 1 -0.000183070 0.000005421 -0.000022573 21 1 0.000239276 -0.000201193 -0.000102715 22 1 0.000039095 0.000100817 0.000004558 23 1 -0.000041059 0.000281877 0.000157540 24 1 -0.000150104 -0.000009271 -0.000103903 25 1 0.000082493 -0.000131372 0.000045065 26 1 0.000101641 0.000168277 0.000040186 27 1 -0.000120209 0.000190492 -0.000097892 28 1 -0.000325489 0.000108715 -0.000107307 29 1 -0.000058170 -0.000158939 0.000169939 30 1 0.000121731 0.000096186 -0.000052591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301103 RMS 0.000580797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 16 Maximum DWI gradient std dev = 0.005218593 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.13792 # 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 2.273715 -0.473771 1.279934 2 6 0 1.634458 -1.622987 0.402598 3 6 0 1.590033 -0.946263 -0.925570 4 6 0 0.895056 0.246261 -0.875150 5 6 0 1.875989 1.353253 -0.622370 6 6 0 2.816244 0.765423 0.500519 7 1 0 1.499850 -0.126295 1.987230 8 1 0 2.256982 -2.529426 0.406913 9 1 0 2.474357 1.624984 -1.508060 10 1 0 3.045311 1.561565 1.227542 11 6 0 -2.629826 1.208695 0.509375 12 6 0 -1.132287 1.406327 0.210727 13 6 0 -0.521667 0.247419 -0.530504 14 6 0 -1.229496 -0.858001 -0.860786 15 6 0 -2.604052 -1.147311 -0.350399 16 6 0 -2.943873 -0.253808 0.851895 17 1 0 -2.937626 1.871379 1.337786 18 1 0 -0.993324 2.334357 -0.379560 19 1 0 -3.347522 -1.001758 -1.160828 20 1 0 -2.352661 -0.569408 1.732748 21 1 0 0.650671 -1.904436 0.813344 22 1 0 3.096860 -0.897908 1.876868 23 1 0 3.773259 0.483447 0.024669 24 1 0 1.383134 2.275923 -0.278550 25 1 0 -0.578920 1.557887 1.160160 26 1 0 -3.227223 1.515753 -0.371043 27 1 0 -4.005698 -0.368313 1.131046 28 1 0 -2.676049 -2.215489 -0.061717 29 1 0 -0.800106 -1.639229 -1.488297 30 1 0 2.449431 -1.082836 -1.571650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580843 0.000000 3 C 2.356888 1.491295 0.000000 4 C 2.657731 2.381899 1.381176 0.000000 5 C 2.667390 3.157040 2.336980 1.500520 0.000000 6 C 1.561227 2.666591 2.543067 2.419288 1.578133 7 H 1.104479 2.183864 3.027356 2.949202 3.023336 8 H 2.233419 1.099630 2.174106 3.347082 4.034820 9 H 3.495418 3.860746 2.780762 2.189896 1.102873 10 H 2.177315 3.579442 3.611499 3.282519 2.198382 11 C 5.241104 5.119955 4.950770 3.907427 4.648023 12 C 4.034703 4.107120 3.773179 2.575850 3.121953 13 C 3.407633 3.002994 2.457688 1.458042 2.641981 14 C 4.123445 3.222355 2.821654 2.394435 3.819754 15 C 5.186931 4.331079 4.238112 3.802784 5.137856 16 C 5.239735 4.799754 4.918860 4.239119 5.290291 17 H 5.714994 5.830020 5.793236 4.714610 5.223175 18 H 4.616606 4.814310 4.211214 2.858625 3.042118 19 H 6.150967 5.258361 4.943468 4.431550 5.755092 20 H 4.649467 4.333180 4.770065 4.244304 5.208137 21 H 2.213318 1.102616 2.196433 2.745220 3.764999 22 H 1.101721 2.199507 3.182220 3.705491 3.578330 23 H 2.177290 3.025618 2.777319 3.024894 2.185145 24 H 3.283722 3.965933 3.293012 2.171101 1.101108 25 H 3.504213 3.948532 3.914766 2.834688 3.040702 26 H 6.078179 5.838335 5.438288 4.342686 5.111981 27 H 6.282063 5.823762 5.989649 5.331033 6.374363 28 H 5.416066 4.375742 4.533942 4.413012 5.811308 29 H 4.297647 3.082669 2.551397 2.608562 4.106856 30 H 2.921193 2.203089 1.083807 2.160484 2.676658 6 7 8 9 10 6 C 0.000000 7 H 2.176778 0.000000 8 H 3.343286 2.974169 0.000000 9 H 2.211362 4.029106 4.579683 0.000000 10 H 1.102214 2.411317 4.246304 2.795269 0.000000 11 C 5.464087 4.584810 6.153449 5.504182 5.731271 12 C 4.010690 3.526052 5.197671 4.001240 4.302364 13 C 3.531711 3.250412 4.038627 3.439399 4.188202 14 C 4.566909 4.011971 4.068937 4.505852 5.337545 15 C 5.810527 4.832080 5.110128 5.900512 6.460899 16 C 5.860140 4.588237 5.694325 6.201327 6.269531 17 H 5.918714 4.909550 6.871503 6.119568 5.991968 18 H 4.212944 4.227579 5.902492 3.715042 4.414811 19 H 6.623821 5.845830 6.016813 6.396453 7.289942 20 H 5.478845 3.886252 5.181536 6.214362 5.825323 21 H 3.451914 2.293665 1.770884 4.601256 4.233087 22 H 2.177097 1.777078 2.351173 4.267345 2.544265 23 H 1.105361 3.064608 3.394497 2.310739 1.771764 24 H 2.223142 3.304245 4.932023 1.768102 2.354029 25 H 3.548276 2.800322 5.031485 4.055416 3.624860 26 H 6.151919 5.531998 6.858950 5.814873 6.473195 27 H 6.944193 5.576978 6.664528 7.275247 7.310983 28 H 6.274331 5.099122 4.965175 6.585425 6.975836 29 H 4.776581 4.433740 3.705409 4.623590 5.692811 30 H 2.800803 3.805562 2.458531 2.708681 3.896588 11 12 13 14 15 11 C 0.000000 12 C 1.539764 0.000000 13 C 2.539632 1.505108 0.000000 14 C 2.847718 2.506945 1.353536 0.000000 15 C 2.508115 3.000338 2.512775 1.494524 0.000000 16 C 1.534555 2.539486 2.833608 2.497482 1.536014 17 H 1.104607 2.178482 3.458990 3.898839 3.474728 18 H 2.176111 1.108597 2.144890 3.237052 3.836314 19 H 2.861952 3.547859 3.153285 2.143998 1.109382 20 H 2.176031 2.776579 3.023583 2.840987 2.176390 21 H 4.532730 3.808312 2.794778 2.726310 3.538469 22 H 6.253219 5.096195 4.494547 5.119931 6.125628 23 H 6.462231 4.995069 4.337087 5.254624 6.593190 24 H 4.226542 2.706092 2.794026 4.121446 5.255602 25 H 2.179833 1.109328 2.139848 3.216206 3.701493 26 H 1.107386 2.176967 2.992346 3.140935 2.735084 27 H 2.183221 3.500404 3.908752 3.451736 2.183146 28 H 3.471788 3.946515 3.305607 2.138644 1.108839 29 H 3.930552 3.503204 2.134089 1.090167 2.188839 30 H 5.948162 4.711847 3.417746 3.753716 5.199357 16 17 18 19 20 16 C 0.000000 17 H 2.180034 0.000000 18 H 3.466946 2.635134 0.000000 19 H 2.184816 3.829623 4.157197 0.000000 20 H 1.106814 2.540792 3.839465 3.090220 0.000000 21 H 3.955605 5.235236 4.700330 4.549476 3.412860 22 H 6.160835 6.661425 5.680546 7.125198 5.461315 23 H 6.807915 6.977579 5.129287 7.369991 6.446157 24 H 5.138135 4.630893 2.379322 5.822432 5.108561 25 H 2.995040 2.386068 1.773520 4.427632 2.828321 26 H 2.169611 1.769303 2.379178 2.641230 3.088478 27 H 1.103861 2.489928 4.319809 2.467212 1.770598 28 H 2.180507 4.327762 4.861448 1.769764 2.456475 29 H 3.462893 4.987997 4.129893 2.646306 3.732302 30 H 5.970644 6.797985 4.995083 5.812058 5.851731 21 22 23 24 25 21 H 0.000000 22 H 2.850968 0.000000 23 H 4.009308 2.407550 0.000000 24 H 4.382253 4.201891 3.002934 0.000000 25 H 3.690509 4.478388 4.624416 2.536754 0.000000 26 H 5.304577 7.132523 7.087242 4.673522 3.059390 27 H 4.913490 7.161218 7.903274 6.165911 3.931145 28 H 3.453919 6.230619 6.991802 6.057786 4.486569 29 H 2.733613 5.201945 5.264075 4.643107 4.157499 30 H 3.098187 3.513636 2.598845 3.753713 4.858715 26 27 28 29 30 26 H 0.000000 27 H 2.532193 0.000000 28 H 3.784395 2.569573 0.000000 29 H 4.134376 4.330358 2.426184 0.000000 30 H 6.357557 7.034472 5.461992 3.297880 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7508490 0.6369698 0.5729306 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3807456867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000058 0.000362 -0.000056 Rot= 1.000000 -0.000068 0.000032 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708325751730E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.17D-04 Max=4.28D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.41D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.21D-06 Max=2.91D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=3.97D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.76D-08 Max=6.69D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.13D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.31D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148045 0.000135340 -0.000137304 2 6 0.002219072 -0.000540086 -0.000787298 3 6 0.001309071 -0.000125113 -0.000523238 4 6 0.000042745 -0.000984557 -0.000074917 5 6 -0.000986161 -0.000001144 -0.000243387 6 6 -0.001276412 0.001307962 0.000699454 7 1 -0.000050161 -0.000114291 -0.000039227 8 1 0.000306503 0.000055922 -0.000088907 9 1 -0.000054264 -0.000017979 -0.000005197 10 1 -0.000303692 0.000110063 0.000083232 11 6 0.000696690 0.000766419 0.000240708 12 6 0.000914659 -0.000854720 0.000462951 13 6 0.000128349 -0.001352560 0.000521413 14 6 -0.000485000 -0.001022178 0.000907473 15 6 -0.001432515 0.000968365 -0.000503570 16 6 -0.001167659 0.001029044 -0.000446584 17 1 0.000122256 0.000060627 0.000042546 18 1 0.000161843 -0.000080673 0.000052368 19 1 -0.000010769 0.000224359 -0.000087960 20 1 -0.000180128 0.000008171 -0.000021336 21 1 0.000233754 -0.000193388 -0.000097959 22 1 0.000036198 0.000097020 0.000004638 23 1 -0.000042505 0.000269945 0.000152120 24 1 -0.000140767 -0.000009242 -0.000102516 25 1 0.000075625 -0.000128449 0.000047215 26 1 0.000099950 0.000159441 0.000035004 27 1 -0.000115913 0.000183621 -0.000098579 28 1 -0.000304189 0.000105557 -0.000099654 29 1 -0.000056796 -0.000148927 0.000160812 30 1 0.000112171 0.000091452 -0.000052303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219072 RMS 0.000554430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005448810 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.31331 # 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 2.274371 -0.473197 1.279317 2 6 0 1.644179 -1.625312 0.399138 3 6 0 1.595703 -0.946839 -0.927873 4 6 0 0.895185 0.242003 -0.875465 5 6 0 1.871700 1.353225 -0.623484 6 6 0 2.810604 0.771087 0.503543 7 1 0 1.496770 -0.132024 1.985620 8 1 0 2.273413 -2.527146 0.402211 9 1 0 2.471622 1.623960 -1.508447 10 1 0 3.029740 1.568177 1.232612 11 6 0 -2.626809 1.212054 0.510379 12 6 0 -1.128285 1.402584 0.212823 13 6 0 -0.521105 0.241538 -0.528187 14 6 0 -1.231523 -0.862381 -0.856829 15 6 0 -2.610244 -1.143059 -0.352519 16 6 0 -2.949000 -0.249309 0.849901 17 1 0 -2.931427 1.874716 1.340036 18 1 0 -0.984830 2.330385 -0.376808 19 1 0 -3.348840 -0.990077 -1.166120 20 1 0 -2.361899 -0.569101 1.731994 21 1 0 0.662156 -1.914742 0.808544 22 1 0 3.099022 -0.892972 1.877268 23 1 0 3.772080 0.497130 0.032077 24 1 0 1.375742 2.275727 -0.283864 25 1 0 -0.574963 1.551152 1.162826 26 1 0 -3.222224 1.524146 -0.369613 27 1 0 -4.012199 -0.358841 1.125873 28 1 0 -2.691815 -2.211151 -0.066399 29 1 0 -0.802795 -1.647155 -1.480247 30 1 0 2.455453 -1.078167 -1.574632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580895 0.000000 3 C 2.357247 1.491185 0.000000 4 C 2.656455 2.381695 1.380876 0.000000 5 C 2.668073 3.157405 2.336476 1.500630 0.000000 6 C 1.561285 2.667241 2.544839 2.418765 1.578169 7 H 1.104503 2.183704 3.026905 2.947475 3.025552 8 H 2.233389 1.099659 2.173887 3.346664 4.033697 9 H 3.494081 3.857630 2.777284 2.189891 1.102889 10 H 2.177148 3.579502 3.612404 3.280099 2.198262 11 C 5.239552 5.128778 4.955703 3.907173 4.641353 12 C 4.029148 4.109675 3.773737 2.574054 3.114764 13 C 3.404792 3.005581 2.460257 1.458245 2.640160 14 C 4.123818 3.229424 2.829379 2.396435 3.820125 15 C 5.193368 4.347145 4.249650 3.805247 5.137380 16 C 5.245773 4.816001 4.929640 4.242173 5.289435 17 H 5.711105 5.837093 5.796506 4.713507 5.215111 18 H 4.607083 4.812621 4.207496 2.853849 3.029101 19 H 6.153684 5.271033 4.950468 4.428798 5.748004 20 H 4.659304 4.352097 4.783324 4.250332 5.212194 21 H 2.213350 1.102612 2.196245 2.746223 3.767401 22 H 1.101729 2.199491 3.183031 3.704404 3.578475 23 H 2.177217 3.027781 2.782654 3.027415 2.184972 24 H 3.287499 3.969466 3.293639 2.171856 1.101056 25 H 3.497179 3.949397 3.914430 2.833696 3.035825 26 H 6.076258 5.847388 5.443330 4.341985 5.103109 27 H 6.289483 5.841807 6.001014 5.333740 6.372730 28 H 5.430879 4.400089 4.552300 4.420308 5.817284 29 H 4.296781 3.085490 2.558975 2.611095 4.109652 30 H 2.922979 2.203021 1.083843 2.160121 2.675280 6 7 8 9 10 6 C 0.000000 7 H 2.176769 0.000000 8 H 3.343229 2.974385 0.000000 9 H 2.211427 4.030177 4.574012 0.000000 10 H 1.102232 2.409918 4.246560 2.797859 0.000000 11 C 5.455269 4.581135 6.164860 5.499029 5.713580 12 C 3.999770 3.519766 5.200981 3.996387 4.284457 13 C 3.527772 3.245089 4.042349 3.439246 4.179580 14 C 4.567014 4.007059 4.079363 4.507746 5.332142 15 C 5.812262 4.832872 5.131805 5.900671 6.455452 16 C 5.859541 4.590043 5.715118 6.201136 6.260596 17 H 5.906660 4.904357 6.880862 6.113074 5.970010 18 H 4.196636 4.219345 5.900731 3.704957 4.391807 19 H 6.620289 5.843771 6.035890 6.389691 7.279070 20 H 5.482698 3.891618 5.204650 6.218754 5.821264 21 H 3.452902 2.293506 1.770959 4.600546 4.232732 22 H 2.177015 1.777074 2.351159 4.265167 2.545121 23 H 1.105336 3.064180 3.395475 2.309578 1.771862 24 H 2.223237 3.310963 4.933974 1.767868 2.352878 25 H 3.536272 2.793233 5.032325 4.052490 3.605419 26 H 6.142029 5.528014 6.871005 5.807477 6.454156 27 H 6.943679 5.580265 6.688360 7.274000 7.301623 28 H 6.284520 5.106643 4.997294 6.591560 6.979037 29 H 4.779118 4.426721 3.712289 4.628476 5.690895 30 H 2.804404 3.806528 2.457761 2.702985 3.900457 11 12 13 14 15 11 C 0.000000 12 C 1.539615 0.000000 13 C 2.540573 1.505255 0.000000 14 C 2.849449 2.506967 1.353269 0.000000 15 C 2.508271 2.999352 2.512463 1.494650 0.000000 16 C 1.534492 2.539611 2.834560 2.497701 1.536020 17 H 1.104646 2.178264 3.459361 3.899691 3.474891 18 H 2.175743 1.108629 2.145050 3.238060 3.835019 19 H 2.860308 3.543610 3.149590 2.143594 1.109448 20 H 2.176014 2.777989 3.025570 2.840029 2.176303 21 H 4.547862 3.816440 2.799375 2.732572 3.556988 22 H 6.251773 5.090195 4.492065 5.121508 6.134347 23 H 6.456444 4.986591 4.337126 5.260652 6.600923 24 H 4.216947 2.698005 2.792069 4.119932 5.251752 25 H 2.179621 1.109389 2.139513 3.214843 3.701001 26 H 1.107387 2.176830 2.994374 3.145756 2.736566 27 H 2.183082 3.500462 3.909489 3.452074 2.183144 28 H 3.472064 3.947363 3.307705 2.139255 1.108756 29 H 3.932518 3.503333 2.133759 1.090105 2.189236 30 H 5.951619 4.710871 3.420024 3.762393 5.211435 16 17 18 19 20 16 C 0.000000 17 H 2.179914 0.000000 18 H 3.466641 2.635228 0.000000 19 H 2.184708 3.829111 4.151750 0.000000 20 H 1.106817 2.539732 3.840623 3.090362 0.000000 21 H 3.976911 5.249410 4.705181 4.565346 3.436337 22 H 6.168336 6.656954 5.669986 7.130678 5.472445 23 H 6.811676 6.967460 5.114313 7.372581 6.453856 24 H 5.134650 4.620559 2.363034 5.810811 5.111428 25 H 2.995937 2.385167 1.773603 4.424503 2.830648 26 H 2.169564 1.769283 2.378236 2.640412 3.088462 27 H 1.103879 2.490524 4.319137 2.468144 1.770617 28 H 2.180498 4.327792 4.861656 1.769771 2.457517 29 H 3.462623 4.988852 4.131772 2.648164 3.729812 30 H 5.981094 6.799506 4.988844 5.819317 5.865134 21 22 23 24 25 21 H 0.000000 22 H 2.850351 0.000000 23 H 4.011441 2.406267 0.000000 24 H 4.388917 4.204859 3.000943 0.000000 25 H 3.697079 4.470161 4.613711 2.534398 0.000000 26 H 5.320001 7.130855 7.080706 4.659777 3.058936 27 H 4.936711 7.170729 7.907216 6.161024 3.932433 28 H 3.478866 6.248939 7.009024 6.060065 4.488539 29 H 2.730613 5.202488 5.273951 4.643959 4.155347 30 H 3.097629 3.516261 2.607025 3.752394 4.856996 26 27 28 29 30 26 H 0.000000 27 H 2.531043 0.000000 28 H 3.784933 2.568263 0.000000 29 H 4.140567 4.330345 2.425996 0.000000 30 H 6.360827 7.045614 5.482043 3.308902 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507895 0.6365495 0.5724023 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3335299941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000056 0.000359 -0.000060 Rot= 1.000000 -0.000067 0.000033 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.705287092515E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.46D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.27D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.42D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.42D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.19D-06 Max=2.87D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.07D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.75D-08 Max=6.63D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.21D-08 Max=1.10D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.29D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142676 0.000126520 -0.000137253 2 6 0.002133402 -0.000507995 -0.000754302 3 6 0.001228686 -0.000118494 -0.000500675 4 6 0.000036651 -0.000936496 -0.000062184 5 6 -0.000930381 -0.000014279 -0.000245578 6 6 -0.001227167 0.001236457 0.000661190 7 1 -0.000046834 -0.000109992 -0.000039257 8 1 0.000294020 0.000057068 -0.000086128 9 1 -0.000050348 -0.000020521 -0.000006180 10 1 -0.000292154 0.000101423 0.000077244 11 6 0.000655627 0.000728921 0.000208774 12 6 0.000866639 -0.000820421 0.000474794 13 6 0.000123918 -0.001279004 0.000515191 14 6 -0.000460911 -0.000960534 0.000870187 15 6 -0.001335433 0.000915573 -0.000468416 16 6 -0.001129804 0.000994234 -0.000442680 17 1 0.000112963 0.000058030 0.000037272 18 1 0.000156092 -0.000076756 0.000055776 19 1 -0.000006485 0.000207612 -0.000082690 20 1 -0.000176858 0.000010840 -0.000020172 21 1 0.000227668 -0.000185090 -0.000093203 22 1 0.000033539 0.000093036 0.000004465 23 1 -0.000043777 0.000257980 0.000146514 24 1 -0.000131694 -0.000009245 -0.000100746 25 1 0.000068867 -0.000125710 0.000049276 26 1 0.000098226 0.000150544 0.000029811 27 1 -0.000111462 0.000176701 -0.000098942 28 1 -0.000283358 0.000102027 -0.000092026 29 1 -0.000055299 -0.000139120 0.000151691 30 1 0.000102990 0.000086693 -0.000051754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133402 RMS 0.000528109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005702777 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.48870 # 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 2.275038 -0.472634 1.278670 2 6 0 1.653982 -1.627604 0.395659 3 6 0 1.601287 -0.947412 -0.930187 4 6 0 0.895293 0.237757 -0.875740 5 6 0 1.867452 1.353138 -0.624661 6 6 0 2.804914 0.776703 0.506541 7 1 0 1.493718 -0.137802 1.983941 8 1 0 2.289985 -2.524719 0.397431 9 1 0 2.468964 1.622754 -1.508908 10 1 0 3.014028 1.574667 1.237623 11 6 0 -2.623831 1.215410 0.511285 12 6 0 -1.124303 1.398811 0.215080 13 6 0 -0.520535 0.235703 -0.525786 14 6 0 -1.233542 -0.866698 -0.852849 15 6 0 -2.616302 -1.138843 -0.354583 16 6 0 -2.954207 -0.244749 0.847825 17 1 0 -2.925426 1.878073 1.342096 18 1 0 -0.976221 2.326444 -0.373733 19 1 0 -3.349964 -0.978731 -1.171360 20 1 0 -2.371406 -0.568642 1.731276 21 1 0 0.673842 -1.925108 0.803775 22 1 0 3.101159 -0.888013 1.877675 23 1 0 3.770799 0.510840 0.039537 24 1 0 1.368476 2.275523 -0.289338 25 1 0 -0.571170 1.544223 1.165751 26 1 0 -3.217070 1.532472 -0.368401 27 1 0 -4.018797 -0.349277 1.120432 28 1 0 -2.707237 -2.206748 -0.070909 29 1 0 -0.805542 -1.654928 -1.472287 30 1 0 2.461276 -1.073526 -1.577728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580941 0.000000 3 C 2.357627 1.491075 0.000000 4 C 2.655152 2.381519 1.380586 0.000000 5 C 2.668752 3.157760 2.335963 1.500736 0.000000 6 C 1.561343 2.667889 2.546660 2.418226 1.578205 7 H 1.104528 2.183538 3.026414 2.945664 3.027769 8 H 2.233352 1.099690 2.173654 3.346252 4.032491 9 H 3.492685 3.854400 2.773722 2.189877 1.102907 10 H 2.176977 3.579548 3.613325 3.277601 2.198139 11 C 5.238062 5.137683 4.960571 3.906901 4.634756 12 C 4.023562 4.112258 3.774287 2.572295 3.107708 13 C 3.401917 3.008239 2.462810 1.458438 2.638355 14 C 4.124172 3.236594 2.837032 2.398391 3.820458 15 C 5.199669 4.363150 4.260988 3.807614 5.136823 16 C 5.251911 4.832406 4.940404 4.245249 5.288653 17 H 5.707423 5.844356 5.799807 4.712465 5.207241 18 H 4.597386 4.810865 4.203727 2.849068 3.016084 19 H 6.156251 5.283565 4.957220 4.425995 5.740898 20 H 4.669424 4.371387 4.796785 4.256540 5.216473 21 H 2.213377 1.102607 2.196057 2.747325 3.769885 22 H 1.101736 2.199474 3.183902 3.703309 3.578615 23 H 2.177147 3.029964 2.788126 3.029991 2.184802 24 H 3.291333 3.973051 3.294268 2.172616 1.101005 25 H 3.490181 3.950294 3.914175 2.832852 3.031330 26 H 6.074253 5.856366 5.448118 4.341107 5.094133 27 H 6.297033 5.860020 6.012333 5.336440 6.371145 28 H 5.445327 4.424175 4.570302 4.427367 5.822989 29 H 4.295993 3.088564 2.566569 2.613611 4.112399 30 H 2.924853 2.202948 1.083880 2.159758 2.673885 6 7 8 9 10 6 C 0.000000 7 H 2.176756 0.000000 8 H 3.343119 2.974631 0.000000 9 H 2.211493 4.031211 4.568117 0.000000 10 H 1.102251 2.408502 4.246778 2.800508 0.000000 11 C 5.446444 4.577566 6.176335 5.493967 5.695796 12 C 3.988824 3.513415 5.204297 3.991723 4.266416 13 C 3.523775 3.239669 4.046144 3.439120 4.170800 14 C 4.567037 4.002076 4.089923 4.509583 5.326555 15 C 5.813814 4.833533 5.153429 5.900747 6.449719 16 C 5.858951 4.591975 5.736085 6.201012 6.251564 17 H 5.894740 4.899444 6.890390 6.106788 5.948116 18 H 4.180138 4.210906 5.898862 3.695010 4.368492 19 H 6.616601 5.841604 6.054767 6.382913 7.267973 20 H 5.486731 3.897262 5.228188 6.223359 5.817247 21 H 3.453925 2.293350 1.771036 4.599815 4.232390 22 H 2.176936 1.777069 2.351155 4.262930 2.545988 23 H 1.105310 3.063747 3.396398 2.308422 1.771960 24 H 2.223340 3.317774 4.935905 1.767635 2.351734 25 H 3.524426 2.786109 5.033171 4.049985 3.586047 26 H 6.131966 5.524026 6.882947 5.799991 6.434880 27 H 6.943178 5.583744 6.712377 7.272783 7.292182 28 H 6.294302 5.113802 5.029183 6.597423 6.981706 29 H 4.781629 4.419704 3.719498 4.633242 5.688850 30 H 2.808133 3.807523 2.456940 2.697169 3.904441 11 12 13 14 15 11 C 0.000000 12 C 1.539466 0.000000 13 C 2.541495 1.505403 0.000000 14 C 2.851130 2.506978 1.353010 0.000000 15 C 2.508444 2.998376 2.512155 1.494777 0.000000 16 C 1.534429 2.539725 2.835560 2.497960 1.536024 17 H 1.104685 2.178049 3.459749 3.900516 3.475062 18 H 2.175378 1.108662 2.145219 3.239124 3.833855 19 H 2.858814 3.539560 3.145994 2.143185 1.109513 20 H 2.175992 2.779386 3.027710 2.839239 2.176216 21 H 4.563228 3.824699 2.804171 2.739114 3.575619 22 H 6.250354 5.084124 4.489548 5.123070 6.142903 23 H 6.450602 4.978086 4.337147 5.266630 6.608468 24 H 4.207535 2.690169 2.790186 4.118446 5.247914 25 H 2.179418 1.109449 2.139179 3.213413 3.700382 26 H 1.107388 2.176692 2.996278 3.150412 2.738072 27 H 2.182942 3.500510 3.910252 3.452421 2.183134 28 H 3.472329 3.948103 3.309704 2.139846 1.108676 29 H 3.934409 3.503447 2.133443 1.090043 2.189625 30 H 5.954957 4.709882 3.422260 3.770929 5.223231 16 17 18 19 20 16 C 0.000000 17 H 2.179795 0.000000 18 H 3.466362 2.635243 0.000000 19 H 2.184596 3.828710 4.146691 0.000000 20 H 1.106820 2.538664 3.841761 3.090477 0.000000 21 H 3.998536 5.263906 4.710087 4.581244 3.460317 22 H 6.175908 6.652654 5.659205 7.135953 5.483831 23 H 6.815421 6.957400 5.099158 7.374982 6.461730 24 H 5.131325 4.610546 2.346767 5.799293 5.114575 25 H 2.996726 2.384340 1.773681 4.421434 2.832820 26 H 2.169520 1.769264 2.377357 2.639800 3.088442 27 H 1.103898 2.491121 4.318481 2.468979 1.770635 28 H 2.180483 4.327811 4.861887 1.769779 2.458464 29 H 3.462412 4.989665 4.133676 2.649884 3.727569 30 H 5.991464 6.801019 4.982548 5.826202 5.878710 21 22 23 24 25 21 H 0.000000 22 H 2.849683 0.000000 23 H 4.013608 2.404987 0.000000 24 H 4.395761 4.207862 2.998904 0.000000 25 H 3.703692 4.461906 4.603144 2.532649 0.000000 26 H 5.335547 7.129069 7.073929 4.646031 3.058521 27 H 4.960279 7.180350 7.911128 6.156276 3.933641 28 H 3.503725 6.266857 7.025841 6.062169 4.490199 29 H 2.728009 5.203145 5.283849 4.644800 4.153161 30 H 3.097042 3.519045 2.615457 3.751039 4.855410 26 27 28 29 30 26 H 0.000000 27 H 2.529896 0.000000 28 H 3.785525 2.567037 0.000000 29 H 4.146512 4.330350 2.425863 0.000000 30 H 6.363750 7.056624 5.501656 3.319826 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507649 0.6361297 0.5718706 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2866411571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000055 0.000356 -0.000064 Rot= 1.000000 -0.000066 0.000033 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702394842078E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.92D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.45D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.26D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.44D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.01D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.82D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.18D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.74D-08 Max=6.57D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.08D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=1.26D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138360 0.000117791 -0.000136998 2 6 0.002044404 -0.000475531 -0.000720655 3 6 0.001149967 -0.000111838 -0.000477870 4 6 0.000031022 -0.000888349 -0.000050886 5 6 -0.000875372 -0.000025743 -0.000246285 6 6 -0.001176360 0.001165949 0.000622932 7 1 -0.000043289 -0.000105611 -0.000039008 8 1 0.000280953 0.000057914 -0.000083146 9 1 -0.000046563 -0.000022609 -0.000006969 10 1 -0.000280293 0.000092955 0.000071296 11 6 0.000615341 0.000691683 0.000176984 12 6 0.000819831 -0.000786704 0.000486122 13 6 0.000119368 -0.001206360 0.000507217 14 6 -0.000437109 -0.000899863 0.000832009 15 6 -0.001241313 0.000862217 -0.000433491 16 6 -0.001090934 0.000958823 -0.000437741 17 1 0.000103796 0.000055595 0.000031993 18 1 0.000150504 -0.000072896 0.000059257 19 1 -0.000002734 0.000191156 -0.000077478 20 1 -0.000173259 0.000013421 -0.000019091 21 1 0.000221042 -0.000176359 -0.000088444 22 1 0.000031127 0.000088886 0.000004061 23 1 -0.000044878 0.000246000 0.000140740 24 1 -0.000122919 -0.000009272 -0.000098601 25 1 0.000062214 -0.000123136 0.000051226 26 1 0.000096471 0.000141605 0.000024633 27 1 -0.000106855 0.000169735 -0.000098988 28 1 -0.000263018 0.000098152 -0.000084441 29 1 -0.000053684 -0.000129519 0.000142580 30 1 0.000094179 0.000081909 -0.000050961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044404 RMS 0.000501870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 16 Maximum DWI gradient std dev = 0.005984661 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.66410 # 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 2.275722 -0.472083 1.277991 2 6 0 1.663859 -1.629856 0.392163 3 6 0 1.606783 -0.947982 -0.932512 4 6 0 0.895379 0.233523 -0.875977 5 6 0 1.863246 1.352994 -0.625901 6 6 0 2.799175 0.782272 0.509509 7 1 0 1.490710 -0.143628 1.982201 8 1 0 2.306676 -2.522144 0.392577 9 1 0 2.466383 1.621376 -1.509440 10 1 0 2.998180 1.581030 1.242571 11 6 0 -2.620893 1.218763 0.512082 12 6 0 -1.120337 1.395001 0.217511 13 6 0 -0.519958 0.229915 -0.523301 14 6 0 -1.235552 -0.870951 -0.848849 15 6 0 -2.622225 -1.134670 -0.356588 16 6 0 -2.959496 -0.240123 0.845665 17 1 0 -2.919638 1.881461 1.343945 18 1 0 -0.967476 2.322535 -0.370299 19 1 0 -3.350903 -0.967740 -1.176544 20 1 0 -2.381191 -0.568019 1.730596 21 1 0 0.685720 -1.935516 0.799040 22 1 0 3.103280 -0.883039 1.878077 23 1 0 3.769419 0.524577 0.047045 24 1 0 1.361331 2.275310 -0.294967 25 1 0 -0.567550 1.537072 1.168958 26 1 0 -3.211748 1.540722 -0.367431 27 1 0 -4.025494 -0.339618 1.114715 28 1 0 -2.722303 -2.202291 -0.075229 29 1 0 -0.808345 -1.662545 -1.464427 30 1 0 2.466900 -1.068917 -1.580934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580983 0.000000 3 C 2.358025 1.490964 0.000000 4 C 2.653828 2.381369 1.380306 0.000000 5 C 2.669428 3.158101 2.335439 1.500840 0.000000 6 C 1.561401 2.668534 2.548530 2.417672 1.578240 7 H 1.104554 2.183364 3.025891 2.943781 3.029993 8 H 2.233308 1.099723 2.173407 3.345846 4.031206 9 H 3.491230 3.851058 2.770083 2.189855 1.102925 10 H 2.176804 3.579581 3.614260 3.275026 2.198014 11 C 5.236641 5.146660 4.965368 3.906607 4.628231 12 C 4.017940 4.114853 3.774826 2.570576 3.100787 13 C 3.399012 3.010959 2.465344 1.458620 2.636569 14 C 4.124511 3.243860 2.844609 2.400305 3.820757 15 C 5.205839 4.379081 4.272125 3.809889 5.136190 16 C 5.258158 4.848962 4.951150 4.248348 5.287946 17 H 5.703971 5.851810 5.803145 4.711487 5.199572 18 H 4.587492 4.809019 4.199902 2.844277 3.003053 19 H 6.158679 5.295949 4.963728 4.423154 5.733792 20 H 4.679839 4.391051 4.810453 4.262934 5.220978 21 H 2.213399 1.102602 2.195872 2.748521 3.772442 22 H 1.101744 2.199457 3.184828 3.702208 3.578747 23 H 2.177082 3.032173 2.793735 3.032620 2.184634 24 H 3.295221 3.976682 3.294894 2.173380 1.100956 25 H 3.483215 3.951206 3.914000 2.832166 3.027239 26 H 6.072160 5.865244 5.452633 4.340033 5.085038 27 H 6.304723 5.878395 6.023602 5.339132 6.369610 28 H 5.459403 4.447983 4.587942 4.434187 5.828426 29 H 4.295291 3.091891 2.574175 2.616108 4.115094 30 H 2.926809 2.202870 1.083917 2.159396 2.672478 6 7 8 9 10 6 C 0.000000 7 H 2.176739 0.000000 8 H 3.342961 2.974902 0.000000 9 H 2.211561 4.032212 4.562009 0.000000 10 H 1.102269 2.407065 4.246964 2.803213 0.000000 11 C 5.437616 4.574126 6.187859 5.488991 5.677924 12 C 3.977848 3.507004 5.207600 3.987251 4.248239 13 C 3.519721 3.234171 4.050002 3.439021 4.161864 14 C 4.566980 3.997042 4.100604 4.511363 5.320783 15 C 5.815184 4.834080 5.174978 5.900745 6.443701 16 C 5.858378 4.594057 5.757211 6.200957 6.242439 17 H 5.882969 4.894847 6.900086 6.100711 5.926306 18 H 4.163428 4.202249 5.896860 3.685194 4.344836 19 H 6.612774 5.839353 6.073427 6.376140 7.256666 20 H 5.490950 3.903207 5.252141 6.228183 5.813278 21 H 3.454981 2.293195 1.771113 4.599056 4.232055 22 H 2.176859 1.777063 2.351159 4.260633 2.546870 23 H 1.105284 3.063306 3.397281 2.307274 1.772057 24 H 2.223453 3.324680 4.937809 1.767403 2.350601 25 H 3.512753 2.778948 5.034002 4.047922 3.566761 26 H 6.121721 5.520047 6.894744 5.792397 6.415367 27 H 6.942695 5.587436 6.736562 7.271599 7.282666 28 H 6.303670 5.120604 5.060808 6.603018 6.983841 29 H 4.784115 4.412710 3.727027 4.637888 5.686673 30 H 2.811985 3.808548 2.456071 2.691242 3.908537 11 12 13 14 15 11 C 0.000000 12 C 1.539318 0.000000 13 C 2.542394 1.505551 0.000000 14 C 2.852755 2.506978 1.352761 0.000000 15 C 2.508632 2.997415 2.511854 1.494902 0.000000 16 C 1.534366 2.539826 2.836610 2.498261 1.536027 17 H 1.104723 2.177838 3.460156 3.901316 3.475242 18 H 2.175017 1.108695 2.145400 3.240251 3.832838 19 H 2.857476 3.535726 3.142508 2.142770 1.109579 20 H 2.175966 2.780761 3.030007 2.838626 2.176127 21 H 4.578811 3.833062 2.809152 2.745928 3.594347 22 H 6.248973 5.077981 4.486996 5.124620 6.151297 23 H 6.444706 4.969548 4.337150 5.272557 6.615824 24 H 4.198300 2.682584 2.788374 4.116983 5.244090 25 H 2.179225 1.109508 2.138847 3.211907 3.699619 26 H 1.107389 2.176555 2.998040 3.154882 2.739594 27 H 2.182801 3.500545 3.911041 3.452778 2.183118 28 H 3.472582 3.948734 3.311603 2.140416 1.108599 29 H 3.936223 3.503547 2.133141 1.089983 2.190005 30 H 5.958173 4.708882 3.424451 3.779323 5.234743 16 17 18 19 20 16 C 0.000000 17 H 2.179677 0.000000 18 H 3.466112 2.635169 0.000000 19 H 2.184480 3.828419 4.142060 0.000000 20 H 1.106823 2.537593 3.842871 3.090564 0.000000 21 H 4.020464 5.278716 4.715019 4.597157 3.484793 22 H 6.183564 6.648556 5.648181 7.141034 5.495489 23 H 6.819154 6.947414 5.083798 7.377206 6.469784 24 H 5.128158 4.600853 2.330503 5.787893 5.117998 25 H 2.997390 2.383599 1.773755 4.418429 2.834808 26 H 2.169480 1.769248 2.376552 2.639395 3.088419 27 H 1.103919 2.491717 4.317846 2.469711 1.770652 28 H 2.180461 4.327820 4.862153 1.769788 2.459310 29 H 3.462263 4.990440 4.135613 2.651459 3.725588 30 H 6.001754 6.802531 4.976195 5.832718 5.892462 21 22 23 24 25 21 H 0.000000 22 H 2.848969 0.000000 23 H 4.015812 2.403705 0.000000 24 H 4.402767 4.210900 2.996819 0.000000 25 H 3.710309 4.453625 4.592726 2.531533 0.000000 26 H 5.351181 7.127166 7.066897 4.632270 3.058151 27 H 4.984183 7.190093 7.915012 6.151661 3.934752 28 H 3.528475 6.284365 7.042245 6.064096 4.491524 29 H 2.725808 5.203919 5.293767 4.645625 4.150933 30 H 3.096428 3.521972 2.624137 3.749646 4.853964 26 27 28 29 30 26 H 0.000000 27 H 2.528757 0.000000 28 H 3.786170 2.565896 0.000000 29 H 4.152188 4.330376 2.425785 0.000000 30 H 6.366305 7.067501 5.520825 3.330645 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7507780 0.6357102 0.5713356 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2401142103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000053 0.000352 -0.000068 Rot= 1.000000 -0.000066 0.000034 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699648483459E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.16D-04 Max=4.25D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.45D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.18D-06 Max=2.78D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.28D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 66 RMS=7.73D-08 Max=6.51D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=1.05D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.23D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135066 0.000109219 -0.000136529 2 6 0.001952392 -0.000442909 -0.000686403 3 6 0.001072917 -0.000105225 -0.000454829 4 6 0.000025834 -0.000840215 -0.000040894 5 6 -0.000821328 -0.000035564 -0.000245523 6 6 -0.001124101 0.001096553 0.000584708 7 1 -0.000039550 -0.000101151 -0.000038489 8 1 0.000267366 0.000058445 -0.000079975 9 1 -0.000042939 -0.000024246 -0.000007579 10 1 -0.000268125 0.000084685 0.000065402 11 6 0.000575924 0.000654775 0.000145427 12 6 0.000774235 -0.000753538 0.000496851 13 6 0.000114708 -0.001134700 0.000497609 14 6 -0.000413587 -0.000840233 0.000792982 15 6 -0.001150202 0.000808480 -0.000398917 16 6 -0.001051062 0.000922848 -0.000431831 17 1 0.000094781 0.000053317 0.000026729 18 1 0.000145067 -0.000069117 0.000062794 19 1 0.000000500 0.000175024 -0.000072337 20 1 -0.000169335 0.000015905 -0.000018103 21 1 0.000213894 -0.000167252 -0.000083678 22 1 0.000028963 0.000084603 0.000003440 23 1 -0.000045808 0.000234013 0.000134788 24 1 -0.000114452 -0.000009321 -0.000096082 25 1 0.000055667 -0.000120702 0.000053036 26 1 0.000094687 0.000132646 0.000019494 27 1 -0.000102092 0.000162727 -0.000098722 28 1 -0.000243199 0.000093958 -0.000076917 29 1 -0.000051953 -0.000120131 0.000133483 30 1 0.000085731 0.000077107 -0.000049935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952392 RMS 0.000475752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006297384 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 6.83949 # 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 2.276430 -0.471546 1.277277 2 6 0 1.673799 -1.632064 0.388652 3 6 0 1.612189 -0.948550 -0.934848 4 6 0 0.895445 0.229304 -0.876179 5 6 0 1.859084 1.352794 -0.627203 6 6 0 2.793392 0.787793 0.512444 7 1 0 1.487763 -0.149502 1.980409 8 1 0 2.323463 -2.519422 0.387655 9 1 0 2.463879 1.619833 -1.510039 10 1 0 2.982203 1.587264 1.247451 11 6 0 -2.617995 1.222113 0.512761 12 6 0 -1.116384 1.391150 0.220131 13 6 0 -0.519372 0.224175 -0.520731 14 6 0 -1.237554 -0.875136 -0.844832 15 6 0 -2.628012 -1.130549 -0.358527 16 6 0 -2.964870 -0.235430 0.843417 17 1 0 -2.914080 1.884890 1.345560 18 1 0 -0.958573 2.318662 -0.366469 19 1 0 -3.351668 -0.957128 -1.181667 20 1 0 -2.391259 -0.567223 1.729954 21 1 0 0.697780 -1.945945 0.794343 22 1 0 3.105398 -0.878055 1.878458 23 1 0 3.767937 0.538340 0.054593 24 1 0 1.354305 2.275086 -0.300744 25 1 0 -0.564117 1.529667 1.172472 26 1 0 -3.206243 1.548883 -0.366728 27 1 0 -4.032291 -0.329857 1.108711 28 1 0 -2.737000 -2.197793 -0.079343 29 1 0 -0.811205 -1.669997 -1.456679 30 1 0 2.472322 -1.064346 -1.584248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581019 0.000000 3 C 2.358442 1.490852 0.000000 4 C 2.652486 2.381244 1.380037 0.000000 5 C 2.670101 3.158428 2.334906 1.500939 0.000000 6 C 1.561459 2.669179 2.550447 2.417103 1.578275 7 H 1.104582 2.183183 3.025340 2.941841 3.032229 8 H 2.233257 1.099758 2.173146 3.345445 4.029844 9 H 3.489719 3.847608 2.766371 2.189826 1.102945 10 H 2.176627 3.579599 3.615207 3.272372 2.197885 11 C 5.235299 5.155698 4.970091 3.906287 4.621777 12 C 4.012278 4.117444 3.775352 2.568898 3.094003 13 C 3.396081 3.013735 2.467859 1.458793 2.634800 14 C 4.124841 3.251215 2.852109 2.402177 3.821021 15 C 5.211880 4.394926 4.283057 3.812075 5.135485 16 C 5.264523 4.865661 4.961879 4.251473 5.287316 17 H 5.700775 5.859460 5.806527 4.710580 5.192110 18 H 4.577379 4.807060 4.196015 2.839472 2.989995 19 H 6.160980 5.308179 4.969997 4.420284 5.726701 20 H 4.690564 4.411086 4.824332 4.269521 5.225712 21 H 2.213416 1.102597 2.195688 2.749804 3.775062 22 H 1.101751 2.199438 3.185802 3.701102 3.578871 23 H 2.177021 3.034413 2.799480 3.035301 2.184469 24 H 3.299159 3.980347 3.295515 2.174144 1.100908 25 H 3.476283 3.952112 3.913906 2.831649 3.023576 26 H 6.069974 5.873997 5.456851 4.338741 5.075808 27 H 6.312562 5.896922 6.034821 5.341819 6.368124 28 H 5.473100 4.471490 4.605208 4.440766 5.833593 29 H 4.294681 3.095469 2.581788 2.618583 4.117734 30 H 2.928842 2.202789 1.083955 2.159035 2.671060 6 7 8 9 10 6 C 0.000000 7 H 2.176720 0.000000 8 H 3.342765 2.975194 0.000000 9 H 2.211630 4.033184 4.555699 0.000000 10 H 1.102289 2.405605 4.247124 2.805971 0.000000 11 C 5.428788 4.570839 6.199414 5.484099 5.659975 12 C 3.966842 3.500538 5.210872 3.982972 4.229925 13 C 3.515611 3.228611 4.053911 3.438951 4.152771 14 C 4.566843 3.991977 4.111391 4.513089 5.314829 15 C 5.816378 4.834530 5.196428 5.900673 6.437406 16 C 5.857825 4.596311 5.778477 6.200974 6.233228 17 H 5.871366 4.890604 6.909949 6.094845 5.904605 18 H 4.146479 4.193355 5.894702 3.675498 4.320809 19 H 6.608821 5.837043 6.091850 6.369391 7.245168 20 H 5.495363 3.909480 5.276500 6.233229 5.809365 21 H 3.456064 2.293039 1.771191 4.598267 4.231721 22 H 2.176784 1.777055 2.351170 4.258275 2.547773 23 H 1.105256 3.062856 3.398139 2.306137 1.772154 24 H 2.223575 3.331680 4.939683 1.767175 2.349480 25 H 3.501268 2.771747 5.034797 4.046326 3.547580 26 H 6.111286 5.516091 6.906363 5.784676 6.395616 27 H 6.942234 5.591366 6.760896 7.270445 7.273082 28 H 6.312620 5.127055 5.092132 6.608351 6.985436 29 H 4.786574 4.405761 3.734867 4.642413 5.684365 30 H 2.815958 3.809603 2.455160 2.685218 3.912740 11 12 13 14 15 11 C 0.000000 12 C 1.539169 0.000000 13 C 2.543266 1.505699 0.000000 14 C 2.854318 2.506967 1.352520 0.000000 15 C 2.508837 2.996470 2.511563 1.495026 0.000000 16 C 1.534304 2.539912 2.837710 2.498606 1.536028 17 H 1.104760 2.177632 3.460584 3.902090 3.475431 18 H 2.174660 1.108729 2.145593 3.241452 3.831990 19 H 2.856301 3.532130 3.139142 2.142349 1.109645 20 H 2.175935 2.782103 3.032467 2.838199 2.176038 21 H 4.594588 3.841499 2.814302 2.753006 3.613153 22 H 6.247644 5.071763 4.484415 5.126163 6.159533 23 H 6.438757 4.960976 4.337133 5.278430 6.622993 24 H 4.189237 2.675249 2.786629 4.115540 5.240281 25 H 2.179042 1.109567 2.138516 3.210314 3.698699 26 H 1.107391 2.176418 2.999641 3.159144 2.741126 27 H 2.182659 3.500564 3.911858 3.453146 2.183093 28 H 3.472824 3.949252 3.313401 2.140966 1.108527 29 H 3.937954 3.503633 2.132851 1.089923 2.190372 30 H 5.961264 4.707872 3.426600 3.787573 5.245969 16 17 18 19 20 16 C 0.000000 17 H 2.179561 0.000000 18 H 3.465897 2.634997 0.000000 19 H 2.184360 3.828241 4.137904 0.000000 20 H 1.106826 2.536525 3.843945 3.090623 0.000000 21 H 4.042681 5.293833 4.719942 4.613069 3.509758 22 H 6.191319 6.644694 5.636891 7.145930 5.507441 23 H 6.822878 6.937517 5.068208 7.379264 6.478025 24 H 5.125141 4.591479 2.314222 5.776627 5.121690 25 H 2.997910 2.382954 1.773822 4.415491 2.836580 26 H 2.169444 1.769234 2.375833 2.639198 3.088394 27 H 1.103940 2.492307 4.317238 2.470335 1.770669 28 H 2.180431 4.327818 4.862469 1.769798 2.460051 29 H 3.462181 4.991177 4.137593 2.652879 3.723884 30 H 6.011965 6.804050 4.969785 5.838872 5.906394 21 22 23 24 25 21 H 0.000000 22 H 2.848213 0.000000 23 H 4.018055 2.402419 0.000000 24 H 4.409914 4.213970 2.994690 0.000000 25 H 3.716886 4.445321 4.582474 2.531078 0.000000 26 H 5.366871 7.125145 7.059596 4.618476 3.057832 27 H 5.008406 7.199974 7.918869 6.147170 3.935750 28 H 3.553093 6.301452 7.058227 6.065842 4.492485 29 H 2.724020 5.204814 5.303701 4.646429 4.148655 30 H 3.095790 3.525028 2.633063 3.748219 4.852666 26 27 28 29 30 26 H 0.000000 27 H 2.527635 0.000000 28 H 3.786867 2.564847 0.000000 29 H 4.157570 4.330427 2.425760 0.000000 30 H 6.368471 7.078241 5.539538 3.341352 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7508318 0.6352908 0.5707973 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1939917921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000052 0.000348 -0.000072 Rot= 1.000000 -0.000065 0.000035 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697047262481E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.91D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.44D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.24D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.47D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.41D-05 Max=2.00D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.17D-06 Max=2.74D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.73D-08 Max=6.46D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=1.03D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.20D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132760 0.000100874 -0.000135829 2 6 0.001857694 -0.000410327 -0.000651602 3 6 0.000997569 -0.000098709 -0.000431569 4 6 0.000021051 -0.000792197 -0.000032088 5 6 -0.000768409 -0.000043767 -0.000243308 6 6 -0.001070499 0.001028367 0.000546546 7 1 -0.000035643 -0.000096608 -0.000037712 8 1 0.000253329 0.000058650 -0.000076633 9 1 -0.000039496 -0.000025440 -0.000008023 10 1 -0.000255663 0.000076631 0.000059572 11 6 0.000537461 0.000618264 0.000114214 12 6 0.000729840 -0.000720904 0.000506878 13 6 0.000109941 -0.001064116 0.000486481 14 6 -0.000390352 -0.000781709 0.000753169 15 6 -0.001062162 0.000754553 -0.000364818 16 6 -0.001010221 0.000886348 -0.000424999 17 1 0.000085948 0.000051189 0.000021495 18 1 0.000139764 -0.000065445 0.000066363 19 1 0.000003236 0.000159255 -0.000067285 20 1 -0.000165092 0.000018282 -0.000017214 21 1 0.000206247 -0.000157828 -0.000078907 22 1 0.000027047 0.000080214 0.000002621 23 1 -0.000046565 0.000222032 0.000128656 24 1 -0.000106307 -0.000009389 -0.000093198 25 1 0.000049220 -0.000118386 0.000054674 26 1 0.000092875 0.000123686 0.000014425 27 1 -0.000097175 0.000155677 -0.000098153 28 1 -0.000223929 0.000089474 -0.000069478 29 1 -0.000050111 -0.000110964 0.000124409 30 1 0.000077644 0.000072296 -0.000048689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857694 RMS 0.000449798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 16 Maximum DWI gradient std dev = 0.006645198 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.01488 # 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 2.277168 -0.471022 1.276527 2 6 0 1.683794 -1.634222 0.385129 3 6 0 1.617501 -0.949114 -0.937194 4 6 0 0.895489 0.225102 -0.876347 5 6 0 1.854964 1.352542 -0.628565 6 6 0 2.787569 0.793264 0.515339 7 1 0 1.484898 -0.155423 1.978574 8 1 0 2.340321 -2.516557 0.382668 9 1 0 2.461448 1.618137 -1.510704 10 1 0 2.966108 1.593365 1.252255 11 6 0 -2.615138 1.225461 0.513308 12 6 0 -1.112440 1.387250 0.222957 13 6 0 -0.518779 0.218484 -0.518075 14 6 0 -1.239547 -0.879251 -0.840802 15 6 0 -2.633663 -1.126488 -0.360397 16 6 0 -2.970331 -0.230666 0.841077 17 1 0 -2.908767 1.888374 1.346917 18 1 0 -0.949487 2.314827 -0.362197 19 1 0 -3.352267 -0.946920 -1.186727 20 1 0 -2.401621 -0.566242 1.729349 21 1 0 0.710008 -1.956373 0.789691 22 1 0 3.107526 -0.873069 1.878804 23 1 0 3.766355 0.552129 0.062171 24 1 0 1.347394 2.274848 -0.306659 25 1 0 -0.560881 1.521977 1.176319 26 1 0 -3.200538 1.556945 -0.366318 27 1 0 -4.039190 -0.319988 1.102411 28 1 0 -2.751314 -2.193267 -0.083232 29 1 0 -0.814119 -1.677277 -1.449057 30 1 0 2.477541 -1.059819 -1.587668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581050 0.000000 3 C 2.358876 1.490740 0.000000 4 C 2.651131 2.381141 1.379778 0.000000 5 C 2.670771 3.158739 2.334365 1.501036 0.000000 6 C 1.561517 2.669824 2.552409 2.416519 1.578309 7 H 1.104610 2.182996 3.024770 2.939860 3.034482 8 H 2.233200 1.099795 2.172874 3.345049 4.028410 9 H 3.488152 3.844056 2.762596 2.189790 1.102965 10 H 2.176447 3.579603 3.616162 3.269641 2.197753 11 C 5.234044 5.164787 4.974733 3.905940 4.615391 12 C 4.006573 4.120014 3.775861 2.567263 3.087358 13 C 3.393131 3.016558 2.470352 1.458957 2.633049 14 C 4.125169 3.258651 2.859527 2.404005 3.821249 15 C 5.217798 4.410672 4.293780 3.814173 5.134712 16 C 5.271018 4.882493 4.972587 4.254625 5.286763 17 H 5.697862 5.867311 5.809957 4.709750 5.184861 18 H 4.567021 4.804961 4.192059 2.834650 2.976893 19 H 6.163168 5.320246 4.976029 4.417398 5.719644 20 H 4.701615 4.431492 4.838428 4.276308 5.230679 21 H 2.213428 1.102592 2.195506 2.751167 3.777736 22 H 1.101759 2.199416 3.186817 3.699992 3.578987 23 H 2.176965 3.036691 2.805358 3.038031 2.184306 24 H 3.303144 3.984038 3.296128 2.174907 1.100863 25 H 3.469382 3.952991 3.913896 2.831314 3.020368 26 H 6.067690 5.882594 5.460745 4.337209 5.066425 27 H 6.320562 5.915593 6.045986 5.344499 6.366686 28 H 5.486411 4.494671 4.622089 4.447102 5.838488 29 H 4.294172 3.099300 2.589402 2.621031 4.120317 30 H 2.930946 2.202703 1.083993 2.158677 2.669637 6 7 8 9 10 6 C 0.000000 7 H 2.176698 0.000000 8 H 3.342535 2.975502 0.000000 9 H 2.211701 4.034132 4.549200 0.000000 10 H 1.102308 2.404117 4.247263 2.808779 0.000000 11 C 5.419967 4.567728 6.210985 5.479283 5.641959 12 C 3.955803 3.494023 5.214094 3.978890 4.211471 13 C 3.511446 3.223009 4.057861 3.438908 4.143525 14 C 4.566628 3.986905 4.122269 4.514762 5.308696 15 C 5.817397 4.834904 5.217753 5.900536 6.430838 16 C 5.857299 4.598764 5.799867 6.201062 6.223942 17 H 5.859952 4.886757 6.919979 6.089190 5.883039 18 H 4.129263 4.184205 5.892362 3.665914 4.296376 19 H 6.604760 5.834703 6.110017 6.362685 7.233501 20 H 5.499979 3.916110 5.301253 6.238501 5.805517 21 H 3.457170 2.292884 1.771268 4.597443 4.231381 22 H 2.176711 1.777045 2.351186 4.255853 2.548697 23 H 1.105228 3.062397 3.398989 2.305014 1.772250 24 H 2.223708 3.338774 4.941521 1.766950 2.348375 25 H 3.489991 2.764506 5.035534 4.045221 3.528528 26 H 6.100652 5.512172 6.917768 5.776803 6.375628 27 H 6.941802 5.595560 6.785359 7.269319 7.263440 28 H 6.321145 5.133161 5.123116 6.613423 6.986488 29 H 4.789006 4.398883 3.743007 4.646815 5.681927 30 H 2.820048 3.810689 2.454209 2.679110 3.917046 11 12 13 14 15 11 C 0.000000 12 C 1.539019 0.000000 13 C 2.544106 1.505847 0.000000 14 C 2.855815 2.506944 1.352288 0.000000 15 C 2.509057 2.995546 2.511284 1.495150 0.000000 16 C 1.534243 2.539977 2.838862 2.498998 1.536027 17 H 1.104796 2.177430 3.461036 3.902840 3.475628 18 H 2.174309 1.108764 2.145801 3.242735 3.831331 19 H 2.855296 3.528794 3.135908 2.141922 1.109711 20 H 2.175900 2.783403 3.035095 2.837969 2.175949 21 H 4.610537 3.849977 2.819605 2.760338 3.632017 22 H 6.246382 5.065470 4.481808 5.127703 6.167616 23 H 6.432756 4.952365 4.337093 5.284247 6.629973 24 H 4.180337 2.668165 2.784946 4.114111 5.236486 25 H 2.178871 1.109625 2.138186 3.208623 3.697605 26 H 1.107393 2.176280 3.001057 3.163174 2.742662 27 H 2.182516 3.500567 3.912700 3.453528 2.183061 28 H 3.473054 3.949653 3.315094 2.141492 1.108458 29 H 3.939597 3.503705 2.132572 1.089866 2.190727 30 H 5.964225 4.706854 3.428705 3.795676 5.256904 16 17 18 19 20 16 C 0.000000 17 H 2.179448 0.000000 18 H 3.465720 2.634712 0.000000 19 H 2.184235 3.828176 4.134271 0.000000 20 H 1.106828 2.535466 3.844972 3.090654 0.000000 21 H 4.065169 5.309248 4.724820 4.628964 3.535203 22 H 6.199186 6.641103 5.625310 7.150654 5.519708 23 H 6.826595 6.927725 5.052362 7.381170 6.486460 24 H 5.122270 4.582421 2.297900 5.765511 5.125644 25 H 2.998265 2.382419 1.773882 4.412627 2.838101 26 H 2.169413 1.769223 2.375212 2.639211 3.088367 27 H 1.103963 2.492890 4.316664 2.470842 1.770685 28 H 2.180394 4.327807 4.862850 1.769809 2.460680 29 H 3.462173 4.991881 4.139623 2.654135 3.722475 30 H 6.022093 6.805581 4.963319 5.844669 5.920510 21 22 23 24 25 21 H 0.000000 22 H 2.847420 0.000000 23 H 4.020338 2.401124 0.000000 24 H 4.417179 4.217071 2.992519 0.000000 25 H 3.723380 4.436996 4.572407 2.531314 0.000000 26 H 5.382577 7.123006 7.052011 4.604632 3.057572 27 H 5.032935 7.210009 7.922703 6.142795 3.936614 28 H 3.577550 6.318109 7.073779 6.067402 4.493050 29 H 2.722655 5.205834 5.313643 4.647203 4.146318 30 H 3.095128 3.528198 2.642232 3.746761 4.851526 26 27 28 29 30 26 H 0.000000 27 H 2.526535 0.000000 28 H 3.787615 2.563893 0.000000 29 H 4.162632 4.330508 2.425787 0.000000 30 H 6.370222 7.088840 5.557783 3.351939 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7509295 0.6348714 0.5702559 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1483233572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000051 0.000343 -0.000075 Rot= 1.000000 -0.000064 0.000036 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694590164377E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.43D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.15D-04 Max=4.23D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.48D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.16D-06 Max=2.70D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.72D-08 Max=6.41D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.000131404 0.000092828 -0.000134885 2 6 0.001760654 -0.000377978 -0.000616322 3 6 0.000923982 -0.000092328 -0.000408119 4 6 0.000016648 -0.000744393 -0.000024346 5 6 -0.000716758 -0.000050387 -0.000239671 6 6 -0.001015649 0.000961482 0.000508484 7 1 -0.000031596 -0.000091980 -0.000036688 8 1 0.000238911 0.000058518 -0.000073134 9 1 -0.000036250 -0.000026202 -0.000008315 10 1 -0.000242923 0.000068813 0.000053819 11 6 0.000500027 0.000582210 0.000083468 12 6 0.000686623 -0.000688787 0.000516091 13 6 0.000105077 -0.000994706 0.000473947 14 6 -0.000367419 -0.000724375 0.000712653 15 6 -0.000977265 0.000700653 -0.000331319 16 6 -0.000968477 0.000849358 -0.000417305 17 1 0.000077327 0.000049201 0.000016310 18 1 0.000134572 -0.000061912 0.000069942 19 1 0.000005489 0.000143886 -0.000062324 20 1 -0.000160542 0.000020541 -0.000016436 21 1 0.000198122 -0.000148143 -0.000074134 22 1 0.000025374 0.000075746 0.000001626 23 1 -0.000047145 0.000210065 0.000122348 24 1 -0.000098494 -0.000009469 -0.000089956 25 1 0.000042868 -0.000116165 0.000056101 26 1 0.000091038 0.000114746 0.000009460 27 1 -0.000092112 0.000148591 -0.000097285 28 1 -0.000205240 0.000084725 -0.000062149 29 1 -0.000048163 -0.000102031 0.000115374 30 1 0.000069918 0.000067490 -0.000047236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760654 RMS 0.000424056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007034514 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.19027 # 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 2.277947 -0.470513 1.275738 2 6 0 1.693830 -1.636325 0.381597 3 6 0 1.622715 -0.949676 -0.939549 4 6 0 0.895512 0.220920 -0.876484 5 6 0 1.850888 1.352239 -0.629986 6 6 0 2.781712 0.798684 0.518191 7 1 0 1.482137 -0.161389 1.976707 8 1 0 2.357223 -2.513551 0.377623 9 1 0 2.459088 1.616298 -1.511431 10 1 0 2.949906 1.599329 1.256978 11 6 0 -2.612323 1.228807 0.513711 12 6 0 -1.108501 1.383295 0.226008 13 6 0 -0.518177 0.212846 -0.515333 14 6 0 -1.241532 -0.883291 -0.836764 15 6 0 -2.639174 -1.122495 -0.362190 16 6 0 -2.975882 -0.225827 0.838638 17 1 0 -2.903719 1.891926 1.347986 18 1 0 -0.940193 2.311034 -0.357436 19 1 0 -3.352712 -0.937145 -1.191716 20 1 0 -2.412283 -0.565061 1.728780 21 1 0 0.722392 -1.966778 0.785090 22 1 0 3.109680 -0.868088 1.879097 23 1 0 3.764672 0.565940 0.069767 24 1 0 1.340593 2.274593 -0.312702 25 1 0 -0.557859 1.513963 1.180531 26 1 0 -3.194616 1.564894 -0.366234 27 1 0 -4.046193 -0.310006 1.095802 28 1 0 -2.765228 -2.188726 -0.086874 29 1 0 -0.817088 -1.684374 -1.441576 30 1 0 2.482552 -1.055343 -1.591190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581076 0.000000 3 C 2.359327 1.490627 0.000000 4 C 2.649767 2.381058 1.379528 0.000000 5 C 2.671440 3.159032 2.333817 1.501128 0.000000 6 C 1.561575 2.670471 2.554416 2.415921 1.578343 7 H 1.104639 2.182803 3.024187 2.937854 3.036758 8 H 2.233137 1.099833 2.172591 3.344655 4.026908 9 H 3.486532 3.840407 2.758766 2.189750 1.102986 10 H 2.176264 3.579592 3.617124 3.266833 2.197618 11 C 5.232888 5.173915 4.979287 3.905558 4.609071 12 C 4.000821 4.122545 3.776350 2.565672 3.080857 13 C 3.390166 3.019419 2.472819 1.459113 2.631317 14 C 4.125504 3.266162 2.866860 2.405789 3.821442 15 C 5.223598 4.426304 4.304290 3.816185 5.133876 16 C 5.277655 4.899449 4.983272 4.257807 5.286290 17 H 5.695261 5.875366 5.813443 4.709000 5.177830 18 H 4.556389 4.802696 4.188028 2.829805 2.963731 19 H 6.165257 5.332143 4.981829 4.414510 5.712641 20 H 4.713008 4.452266 4.852743 4.283302 5.235881 21 H 2.213435 1.102587 2.195327 2.752603 3.780452 22 H 1.101766 2.199393 3.187866 3.698879 3.579094 23 H 2.176914 3.039013 2.811368 3.040807 2.184145 24 H 3.307171 3.987745 3.296731 2.175665 1.100821 25 H 3.462514 3.953822 3.913969 2.831176 3.017647 26 H 6.065303 5.891006 5.464286 4.335408 5.056866 27 H 6.328735 5.934397 6.057091 5.347171 6.365294 28 H 5.499326 4.517500 4.638571 4.453190 5.843110 29 H 4.293774 3.103381 2.597008 2.623448 4.122838 30 H 2.933116 2.202615 1.084031 2.158321 2.668214 6 7 8 9 10 6 C 0.000000 7 H 2.176673 0.000000 8 H 3.342282 2.975821 0.000000 9 H 2.211774 4.035061 4.542527 0.000000 10 H 1.102328 2.402599 4.247390 2.811633 0.000000 11 C 5.411159 4.564823 6.222552 5.474537 5.623889 12 C 3.944731 3.487464 5.217245 3.975007 4.192880 13 C 3.507227 3.217386 4.061839 3.438894 4.134128 14 C 4.566337 3.981851 4.133222 4.516382 5.302387 15 C 5.818248 4.835222 5.238926 5.900340 6.424006 16 C 5.856807 4.601444 5.821359 6.201221 6.214593 17 H 5.848749 4.883352 6.930177 6.083744 5.861640 18 H 4.111751 4.174779 5.889812 3.656429 4.271501 19 H 6.600609 5.832364 6.127907 6.356044 7.221689 20 H 5.504808 3.923127 5.326390 6.244001 5.801746 21 H 3.458296 2.292726 1.771345 4.596581 4.231030 22 H 2.176639 1.777033 2.351205 4.253367 2.549648 23 H 1.105199 3.061926 3.399846 2.303908 1.772344 24 H 2.223851 3.345959 4.943320 1.766730 2.347289 25 H 3.478944 2.757224 5.036192 4.044639 3.509636 26 H 6.089809 5.508307 6.928921 5.768750 6.355403 27 H 6.941405 5.600046 6.809929 7.268217 7.253753 28 H 6.329239 5.138927 5.153715 6.618236 6.986992 29 H 4.791411 4.392104 3.751436 4.651091 5.679361 30 H 2.824252 3.811808 2.453223 2.672934 3.921449 11 12 13 14 15 11 C 0.000000 12 C 1.538870 0.000000 13 C 2.544908 1.505994 0.000000 14 C 2.857238 2.506909 1.352064 0.000000 15 C 2.509292 2.994649 2.511020 1.495273 0.000000 16 C 1.534182 2.540020 2.840068 2.499439 1.536025 17 H 1.104832 2.177234 3.461514 3.903566 3.475834 18 H 2.173967 1.108799 2.146024 3.244113 3.830885 19 H 2.854472 3.525743 3.132820 2.141488 1.109777 20 H 2.175861 2.784648 3.037897 2.837947 2.175860 21 H 4.626633 3.858462 2.825043 2.767915 3.650917 22 H 6.245204 5.059099 4.479181 5.129248 6.175550 23 H 6.426706 4.943713 4.337028 5.290005 6.636765 24 H 4.171591 2.661331 2.783322 4.112693 5.232705 25 H 2.178712 1.109683 2.137857 3.206823 3.696319 26 H 1.107394 2.176144 3.002264 3.166945 2.744192 27 H 2.182374 3.500548 3.913570 3.453923 2.183021 28 H 3.473272 3.949933 3.316680 2.141995 1.108394 29 H 3.941147 3.503762 2.132304 1.089809 2.191068 30 H 5.967052 4.705830 3.430765 3.803626 5.267545 16 17 18 19 20 16 C 0.000000 17 H 2.179340 0.000000 18 H 3.465586 2.634303 0.000000 19 H 2.184105 3.828228 4.131215 0.000000 20 H 1.106831 2.534423 3.845942 3.090656 0.000000 21 H 4.087909 5.324953 4.729612 4.644823 3.561116 22 H 6.207183 6.637826 5.613410 7.155220 5.532314 23 H 6.830309 6.918058 5.036230 7.382937 6.495095 24 H 5.119535 4.573675 2.281515 5.754566 5.129850 25 H 2.998432 2.382007 1.773935 4.409840 2.839332 26 H 2.169388 1.769215 2.374706 2.639434 3.088338 27 H 1.103986 2.493461 4.316131 2.471227 1.770699 28 H 2.180348 4.327785 4.863311 1.769822 2.461190 29 H 3.462242 4.992555 4.141714 2.655215 3.721379 30 H 6.032136 6.807134 4.956796 5.850116 5.934812 21 22 23 24 25 21 H 0.000000 22 H 2.846597 0.000000 23 H 4.022663 2.399818 0.000000 24 H 4.424539 4.220201 2.990307 0.000000 25 H 3.729741 4.428657 4.562545 2.532276 0.000000 26 H 5.398259 7.120749 7.044125 4.590714 3.057378 27 H 5.057750 7.220216 7.926515 6.138525 3.937323 28 H 3.601816 6.334325 7.088887 6.068771 4.493183 29 H 2.721726 5.206986 5.323589 4.647942 4.143911 30 H 3.094445 3.531466 2.651636 3.745274 4.850554 26 27 28 29 30 26 H 0.000000 27 H 2.525466 0.000000 28 H 3.788413 2.563041 0.000000 29 H 4.167342 4.330622 2.425868 0.000000 30 H 6.371530 7.099293 5.575547 3.362394 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7510746 0.6344520 0.5697114 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1031641682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000049 0.000338 -0.000078 Rot= 1.000000 -0.000064 0.000037 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.692275886989E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.90D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.49D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.15D-06 Max=2.67D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.56D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.35D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130950 0.000085145 -0.000133677 2 6 0.001661643 -0.000346036 -0.000580647 3 6 0.000852232 -0.000086100 -0.000384514 4 6 0.000012608 -0.000696903 -0.000017551 5 6 -0.000666495 -0.000055468 -0.000234652 6 6 -0.000959655 0.000895988 0.000470567 7 1 -0.000027440 -0.000087264 -0.000035432 8 1 0.000224185 0.000058039 -0.000069496 9 1 -0.000033215 -0.000026547 -0.000008468 10 1 -0.000229918 0.000061253 0.000048158 11 6 0.000463695 0.000546668 0.000053330 12 6 0.000644549 -0.000657178 0.000524359 13 6 0.000100116 -0.000926577 0.000460121 14 6 -0.000344804 -0.000668321 0.000671534 15 6 -0.000895608 0.000646985 -0.000298547 16 6 -0.000925916 0.000811923 -0.000408787 17 1 0.000068951 0.000047340 0.000011196 18 1 0.000129465 -0.000058554 0.000073507 19 1 0.000007286 0.000128963 -0.000057485 20 1 -0.000155700 0.000022675 -0.000015768 21 1 0.000189544 -0.000138255 -0.000069364 22 1 0.000023942 0.000071228 0.000000479 23 1 -0.000047538 0.000198122 0.000115865 24 1 -0.000091021 -0.000009555 -0.000086368 25 1 0.000036603 -0.000114009 0.000057275 26 1 0.000089176 0.000105850 0.000004637 27 1 -0.000086907 0.000141473 -0.000096129 28 1 -0.000187165 0.000079755 -0.000054953 29 1 -0.000046118 -0.000093344 0.000106397 30 1 0.000062556 0.000062707 -0.000045587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661643 RMS 0.000398576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.007468674 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.36566 # 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 2.278776 -0.470017 1.274907 2 6 0 1.703895 -1.638368 0.378059 3 6 0 1.627826 -0.950234 -0.941911 4 6 0 0.895513 0.216763 -0.876590 5 6 0 1.846855 1.351890 -0.631465 6 6 0 2.775827 0.804052 0.520991 7 1 0 1.479504 -0.167396 1.974821 8 1 0 2.374141 -2.510411 0.372526 9 1 0 2.456792 1.614330 -1.512219 10 1 0 2.933614 1.605152 1.261609 11 6 0 -2.609552 1.232153 0.513955 12 6 0 -1.104565 1.379276 0.229304 13 6 0 -0.517567 0.207262 -0.512502 14 6 0 -1.243509 -0.887252 -0.832721 15 6 0 -2.644545 -1.118581 -0.363902 16 6 0 -2.981525 -0.220911 0.836096 17 1 0 -2.898956 1.895562 1.348738 18 1 0 -0.930662 2.307285 -0.352134 19 1 0 -3.353014 -0.927832 -1.196632 20 1 0 -2.423256 -0.563668 1.728247 21 1 0 0.734913 -1.977134 0.780549 22 1 0 3.111879 -0.863120 1.879320 23 1 0 3.762889 0.579770 0.077366 24 1 0 1.333897 2.274319 -0.318862 25 1 0 -0.555069 1.505585 1.185139 26 1 0 -3.188456 1.572714 -0.366507 27 1 0 -4.053301 -0.299905 1.088871 28 1 0 -2.778726 -2.184185 -0.090246 29 1 0 -0.820111 -1.691278 -1.434255 30 1 0 2.487352 -1.050927 -1.594811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581097 0.000000 3 C 2.359794 1.490515 0.000000 4 C 2.648400 2.380994 1.379287 0.000000 5 C 2.672107 3.159306 2.333265 1.501217 0.000000 6 C 1.561634 2.671120 2.556464 2.415310 1.578375 7 H 1.104669 2.182603 3.023600 2.935842 3.039063 8 H 2.233068 1.099872 2.172298 3.344264 4.025344 9 H 3.484862 3.836671 2.754891 2.189706 1.103008 10 H 2.176078 3.579565 3.618091 3.263951 2.197480 11 C 5.231842 5.183066 4.983746 3.905139 4.602812 12 C 3.995018 4.125015 3.776814 2.564128 3.074500 13 C 3.387192 3.022307 2.475258 1.459261 2.629603 14 C 4.125855 3.273737 2.874101 2.407528 3.821598 15 C 5.229285 4.441803 4.314579 3.818115 5.132980 16 C 5.284446 4.916517 4.993930 4.261018 5.285895 17 H 5.693007 5.883631 5.816991 4.708338 5.171025 18 H 4.545455 4.800234 4.183913 2.824933 2.950492 19 H 6.167265 5.343860 4.987399 4.411633 5.705715 20 H 4.724764 4.473406 4.867283 4.290510 5.241321 21 H 2.213438 1.102582 2.195150 2.754103 3.783200 22 H 1.101774 2.199366 3.188941 3.697765 3.579189 23 H 2.176867 3.041383 2.817505 3.043625 2.183987 24 H 3.311235 3.991455 3.297322 2.176414 1.100783 25 H 3.455682 3.954584 3.914131 2.831250 3.015445 26 H 6.062806 5.899196 5.467442 4.333311 5.047110 27 H 6.337093 5.953322 6.068130 5.349835 6.363947 28 H 5.511836 4.539946 4.654639 4.459026 5.847455 29 H 4.293499 3.107714 2.604600 2.625828 4.125293 30 H 2.935344 2.202524 1.084068 2.157970 2.666796 6 7 8 9 10 6 C 0.000000 7 H 2.176646 0.000000 8 H 3.342014 2.976145 0.000000 9 H 2.211849 4.035974 4.535700 0.000000 10 H 1.102349 2.401048 4.247509 2.814528 0.000000 11 C 5.402372 4.562153 6.234097 5.469852 5.605783 12 C 3.933625 3.480867 5.220304 3.971324 4.174155 13 C 3.502957 3.211765 4.065832 3.438907 4.124587 14 C 4.565973 3.976844 4.144232 4.517948 5.295910 15 C 5.818933 4.835511 5.259917 5.900091 6.416921 16 C 5.856359 4.604383 5.842933 6.201450 6.205195 17 H 5.837784 4.880440 6.940543 6.078504 5.840446 18 H 4.093912 4.165053 5.887023 3.647030 4.246150 19 H 6.596388 5.830060 6.145495 6.349490 7.209761 20 H 5.509863 3.930568 5.351897 6.249733 5.798068 21 H 3.459436 2.292565 1.771422 4.595679 4.230660 22 H 2.176569 1.777019 2.351224 4.250815 2.550629 23 H 1.105168 3.061444 3.400729 2.302821 1.772437 24 H 2.224005 3.353230 4.945075 1.766517 2.346225 25 H 3.468156 2.749900 5.036748 4.044610 3.490941 26 H 6.078746 5.504512 6.939780 5.760487 6.334947 27 H 6.941051 5.604855 6.834581 7.267136 7.244037 28 H 6.336894 5.144362 5.183880 6.622791 6.986946 29 H 4.793790 4.385458 3.760143 4.655234 5.676670 30 H 2.828566 3.812959 2.452208 2.666711 3.925945 11 12 13 14 15 11 C 0.000000 12 C 1.538719 0.000000 13 C 2.545666 1.506141 0.000000 14 C 2.858581 2.506861 1.351849 0.000000 15 C 2.509543 2.993781 2.510773 1.495395 0.000000 16 C 1.534122 2.540034 2.841327 2.499932 1.536022 17 H 1.104866 2.177044 3.462020 3.904270 3.476049 18 H 2.173635 1.108834 2.146267 3.245598 3.830678 19 H 2.853836 3.523005 3.129894 2.141048 1.109843 20 H 2.175818 2.785823 3.040878 2.838145 2.175773 21 H 4.642848 3.866916 2.830596 2.775723 3.669825 22 H 6.244129 5.052652 4.476539 5.130805 6.183342 23 H 6.420609 4.935019 4.336936 5.295700 6.643368 24 H 4.162989 2.654747 2.781751 4.111278 5.228939 25 H 2.178567 1.109739 2.137530 3.204900 3.694820 26 H 1.107396 2.176007 3.003235 3.170427 2.745708 27 H 2.182233 3.500507 3.914464 3.454334 2.182974 28 H 3.473477 3.950086 3.318156 2.142474 1.108334 29 H 3.942597 3.503805 2.132045 1.089756 2.191392 30 H 5.969739 4.704802 3.432779 3.811417 5.277887 16 17 18 19 20 16 C 0.000000 17 H 2.179237 0.000000 18 H 3.465502 2.633755 0.000000 19 H 2.183970 3.828398 4.128795 0.000000 20 H 1.106834 2.533403 3.846842 3.090628 0.000000 21 H 4.110878 5.340938 4.734275 4.660624 3.587485 22 H 6.215329 6.634906 5.601159 7.159644 5.545287 23 H 6.834024 6.908537 5.019781 7.384580 6.503941 24 H 5.116929 4.565237 2.265043 5.743813 5.134299 25 H 2.998385 2.381734 1.773979 4.407137 2.840229 26 H 2.169370 1.769211 2.374328 2.639871 3.088310 27 H 1.104010 2.494016 4.315647 2.471481 1.770712 28 H 2.180294 4.327755 4.863869 1.769836 2.461574 29 H 3.462396 4.993202 4.143876 2.656109 3.720618 30 H 6.042091 6.808715 4.950218 5.855218 5.949304 21 22 23 24 25 21 H 0.000000 22 H 2.845750 0.000000 23 H 4.025031 2.398496 0.000000 24 H 4.431968 4.223357 2.988059 0.000000 25 H 3.735918 4.420311 4.552917 2.534001 0.000000 26 H 5.413869 7.118373 7.035919 4.576701 3.057260 27 H 5.082829 7.230617 7.930309 6.134349 3.937854 28 H 3.625852 6.350088 7.103539 6.069941 4.492846 29 H 2.721244 5.208279 5.333530 4.648635 4.141426 30 H 3.093742 3.534812 2.661268 3.743764 4.849764 26 27 28 29 30 26 H 0.000000 27 H 2.524438 0.000000 28 H 3.789260 2.562298 0.000000 29 H 4.171665 4.330774 2.426003 0.000000 30 H 6.372364 7.109594 5.592814 3.372705 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7512712 0.6340325 0.5691639 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0585750366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000047 0.000333 -0.000081 Rot= 1.000000 -0.000063 0.000037 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.690102824118E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.89D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.28D-03 Max=2.42D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.14D-04 Max=4.21D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.50D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.40D-05 Max=1.99D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.65D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.71D-08 Max=6.31D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.56D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.52D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131343 0.000077892 -0.000132192 2 6 0.001561059 -0.000314676 -0.000544669 3 6 0.000782428 -0.000080035 -0.000360787 4 6 0.000008885 -0.000649822 -0.000011596 5 6 -0.000617725 -0.000059063 -0.000228299 6 6 -0.000902613 0.000831967 0.000432849 7 1 -0.000023209 -0.000082462 -0.000033959 8 1 0.000209230 0.000057205 -0.000065737 9 1 -0.000030399 -0.000026492 -0.000008500 10 1 -0.000216666 0.000053972 0.000042606 11 6 0.000428542 0.000511703 0.000023959 12 6 0.000603568 -0.000626068 0.000531534 13 6 0.000095078 -0.000859848 0.000445125 14 6 -0.000322533 -0.000613653 0.000629949 15 6 -0.000817278 0.000593785 -0.000266637 16 6 -0.000882654 0.000774086 -0.000399491 17 1 0.000060854 0.000045589 0.000006173 18 1 0.000124412 -0.000055414 0.000077027 19 1 0.000008647 0.000114530 -0.000052775 20 1 -0.000150588 0.000024672 -0.000015223 21 1 0.000180539 -0.000128225 -0.000064602 22 1 0.000022741 0.000066685 -0.000000796 23 1 -0.000047732 0.000186213 0.000109214 24 1 -0.000083897 -0.000009638 -0.000082447 25 1 0.000030418 -0.000111892 0.000058144 26 1 0.000087288 0.000097018 0.000000006 27 1 -0.000081575 0.000134331 -0.000094697 28 1 -0.000169745 0.000074595 -0.000047919 29 1 -0.000043984 -0.000084917 0.000097499 30 1 0.000055565 0.000057961 -0.000043759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561059 RMS 0.000373416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.007956625 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.54105 # 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 2.279666 -0.469535 1.274031 2 6 0 1.713974 -1.640344 0.374522 3 6 0 1.632828 -0.950790 -0.944277 4 6 0 0.895490 0.212632 -0.876666 5 6 0 1.842864 1.351497 -0.632998 6 6 0 2.769923 0.809366 0.523731 7 1 0 1.477026 -0.173438 1.972928 8 1 0 2.391040 -2.507142 0.367383 9 1 0 2.454554 1.612247 -1.513064 10 1 0 2.917254 1.610829 1.266140 11 6 0 -2.606824 1.235498 0.514024 12 6 0 -1.100628 1.375185 0.232868 13 6 0 -0.516949 0.201735 -0.509580 14 6 0 -1.245478 -0.891130 -0.828681 15 6 0 -2.649773 -1.114757 -0.365526 16 6 0 -2.987264 -0.215912 0.833443 17 1 0 -2.894501 1.899297 1.349137 18 1 0 -0.920865 2.303581 -0.346233 19 1 0 -3.353185 -0.919017 -1.201466 20 1 0 -2.434550 -0.562048 1.727749 21 1 0 0.747551 -1.987415 0.776077 22 1 0 3.114141 -0.858172 1.879453 23 1 0 3.761008 0.593613 0.084950 24 1 0 1.327300 2.274023 -0.325122 25 1 0 -0.552530 1.496801 1.190179 26 1 0 -3.182036 1.580390 -0.367175 27 1 0 -4.060517 -0.289679 1.081602 28 1 0 -2.791786 -2.179659 -0.093322 29 1 0 -0.823185 -1.697975 -1.427116 30 1 0 2.491936 -1.046579 -1.598527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581113 0.000000 3 C 2.360275 1.490402 0.000000 4 C 2.647035 2.380947 1.379055 0.000000 5 C 2.672773 3.159561 2.332710 1.501301 0.000000 6 C 1.561694 2.671773 2.558551 2.414684 1.578407 7 H 1.104700 2.182398 3.023018 2.933841 3.041401 8 H 2.232993 1.099913 2.171996 3.343875 4.023724 9 H 3.483146 3.832857 2.750984 2.189659 1.103029 10 H 2.175890 3.579524 3.619059 3.260997 2.197338 11 C 5.230921 5.192226 4.988101 3.904674 4.596611 12 C 3.989161 4.127404 3.777250 2.562632 3.068294 13 C 3.384217 3.025212 2.477664 1.459402 2.627908 14 C 4.126231 3.281367 2.881244 2.409219 3.821717 15 C 5.234867 4.457151 4.324640 3.819963 5.132030 16 C 5.291408 4.933686 5.004557 4.264259 5.285580 17 H 5.691134 5.892111 5.820606 4.707767 5.164452 18 H 4.534184 4.797542 4.179706 2.820030 2.937157 19 H 6.169208 5.355385 4.992743 4.408783 5.698887 20 H 4.736903 4.494907 4.882050 4.297938 5.247003 21 H 2.213435 1.102577 2.194977 2.755658 3.785966 22 H 1.101781 2.199336 3.190034 3.696650 3.579273 23 H 2.176826 3.043808 2.823764 3.046481 2.183831 24 H 3.315329 3.995158 3.297897 2.177152 1.100749 25 H 3.448891 3.955252 3.914384 2.831554 3.013801 26 H 6.060193 5.907127 5.470177 4.330884 5.037129 27 H 6.345652 5.972353 6.079098 5.352488 6.362642 28 H 5.523930 4.561974 4.670273 4.464604 5.851520 29 H 4.293360 3.112297 2.612167 2.628166 4.127677 30 H 2.937623 2.202431 1.084106 2.157623 2.665391 6 7 8 9 10 6 C 0.000000 7 H 2.176616 0.000000 8 H 3.341739 2.976469 0.000000 9 H 2.211925 4.036877 4.528740 0.000000 10 H 1.102370 2.399462 4.247629 2.817458 0.000000 11 C 5.393615 4.559752 6.245598 5.465215 5.587664 12 C 3.922488 3.474241 5.223247 3.967846 4.155304 13 C 3.498639 3.206172 4.069825 3.438947 4.114909 14 C 4.565539 3.971917 4.155277 4.519459 5.289273 15 C 5.819461 4.835796 5.280690 5.899792 6.409598 16 C 5.855964 4.607616 5.864563 6.201746 6.195769 17 H 5.827087 4.878073 6.951078 6.073466 5.819502 18 H 4.075712 4.154999 5.883963 3.637704 4.220285 19 H 6.592121 5.827831 6.162755 6.343046 7.197750 20 H 5.515158 3.938472 5.377760 6.255699 5.794504 21 H 3.460585 2.292400 1.771497 4.594735 4.230264 22 H 2.176499 1.777003 2.351241 4.248199 2.551643 23 H 1.105138 3.060948 3.401656 2.301757 1.772529 24 H 2.224171 3.360584 4.946782 1.766312 2.345186 25 H 3.457660 2.742535 5.037178 4.045171 3.472488 26 H 6.067454 5.500805 6.950300 5.751976 6.314268 27 H 6.940751 5.610023 6.859288 7.266069 7.234312 28 H 6.344102 5.149473 5.213557 6.627089 6.986349 29 H 4.796142 4.378982 3.769114 4.659241 5.673860 30 H 2.832982 3.814146 2.451168 2.660462 3.930525 11 12 13 14 15 11 C 0.000000 12 C 1.538567 0.000000 13 C 2.546372 1.506286 0.000000 14 C 2.859836 2.506801 1.351641 0.000000 15 C 2.509810 2.992948 2.510546 1.495515 0.000000 16 C 1.534064 2.540015 2.842640 2.500479 1.536018 17 H 1.104899 2.176862 3.462557 3.904952 3.476274 18 H 2.173316 1.108870 2.146529 3.247200 3.830735 19 H 2.853401 3.520610 3.127144 2.140602 1.109909 20 H 2.175770 2.786914 3.044043 2.838578 2.175686 21 H 4.659149 3.875297 2.836239 2.783749 3.688713 22 H 6.243179 5.046127 4.473890 5.132383 6.190999 23 H 6.414468 4.926281 4.336813 5.301329 6.649780 24 H 4.154519 2.648414 2.780226 4.109860 5.225186 25 H 2.178437 1.109795 2.137205 3.202840 3.693085 26 H 1.107399 2.175872 3.003940 3.173587 2.747202 27 H 2.182093 3.500437 3.915383 3.454760 2.182918 28 H 3.473669 3.950106 3.319517 2.142926 1.108278 29 H 3.943939 3.503832 2.131795 1.089704 2.191698 30 H 5.972278 4.703772 3.434746 3.819043 5.287921 16 17 18 19 20 16 C 0.000000 17 H 2.179141 0.000000 18 H 3.465471 2.633052 0.000000 19 H 2.183829 3.828689 4.127075 0.000000 20 H 1.106836 2.532414 3.847658 3.090569 0.000000 21 H 4.134049 5.357189 4.738759 4.676344 3.614294 22 H 6.223647 6.632394 5.588527 7.163942 5.558657 23 H 6.837745 6.899187 5.002983 7.386113 6.513008 24 H 5.114442 4.557100 2.248458 5.733273 5.138978 25 H 2.998096 2.381617 1.774014 4.404522 2.840746 26 H 2.169359 1.769210 2.374097 2.640524 3.088281 27 H 1.104036 2.494551 4.315220 2.471595 1.770723 28 H 2.180231 4.327716 4.864541 1.769850 2.461825 29 H 3.462640 4.993826 4.146119 2.656802 3.720215 30 H 6.051952 6.810331 4.943584 5.859981 5.963987 21 22 23 24 25 21 H 0.000000 22 H 2.844886 0.000000 23 H 4.027441 2.397156 0.000000 24 H 4.439437 4.226535 2.985779 0.000000 25 H 3.741852 4.411969 4.543555 2.536527 0.000000 26 H 5.429356 7.115881 7.027375 4.562565 3.057227 27 H 5.108148 7.241233 7.934089 6.130253 3.938181 28 H 3.649619 6.365386 7.117720 6.070905 4.491993 29 H 2.721221 5.209722 5.343458 4.649274 4.138850 30 H 3.093023 3.538217 2.671117 3.742237 4.849169 26 27 28 29 30 26 H 0.000000 27 H 2.523458 0.000000 28 H 3.790153 2.561669 0.000000 29 H 4.175563 4.330968 2.426194 0.000000 30 H 6.372688 7.119735 5.609566 3.382858 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7515236 0.6336127 0.5686135 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0146198250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000046 0.000327 -0.000084 Rot= 1.000000 -0.000062 0.000038 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.688068994502E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.88D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.20D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.52D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.14D-06 Max=2.63D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.98D-07 Max=4.74D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.26D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=9.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.49D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132513 0.000071126 -0.000130411 2 6 0.001459334 -0.000284059 -0.000508501 3 6 0.000714690 -0.000074131 -0.000336986 4 6 0.000005467 -0.000603261 -0.000006372 5 6 -0.000570541 -0.000061235 -0.000220670 6 6 -0.000844633 0.000769504 0.000395396 7 1 -0.000018938 -0.000077571 -0.000032286 8 1 0.000194128 0.000056013 -0.000061876 9 1 -0.000027810 -0.000026056 -0.000008428 10 1 -0.000203187 0.000046996 0.000037185 11 6 0.000394637 0.000477374 -0.000004456 12 6 0.000563625 -0.000595440 0.000537453 13 6 0.000089962 -0.000794648 0.000429083 14 6 -0.000300640 -0.000560488 0.000588051 15 6 -0.000742377 0.000541302 -0.000235732 16 6 -0.000838836 0.000735901 -0.000389473 17 1 0.000053075 0.000043929 0.000001265 18 1 0.000119377 -0.000052540 0.000080476 19 1 0.000009600 0.000100633 -0.000048207 20 1 -0.000145228 0.000026520 -0.000014808 21 1 0.000171139 -0.000118115 -0.000059858 22 1 0.000021761 0.000062142 -0.000002170 23 1 -0.000047714 0.000174348 0.000102400 24 1 -0.000077124 -0.000009709 -0.000078212 25 1 0.000024302 -0.000109778 0.000058649 26 1 0.000085378 0.000088278 -0.000004382 27 1 -0.000076127 0.000127173 -0.000092999 28 1 -0.000153017 0.000069288 -0.000041079 29 1 -0.000041768 -0.000076768 0.000088713 30 1 0.000048951 0.000053273 -0.000041765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459334 RMS 0.000348640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.008508181 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.71644 # 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 2.280631 -0.469066 1.273107 2 6 0 1.724049 -1.642248 0.370989 3 6 0 1.637715 -0.951344 -0.946646 4 6 0 0.895444 0.208535 -0.876713 5 6 0 1.838914 1.351066 -0.634583 6 6 0 2.764011 0.814622 0.526402 7 1 0 1.474735 -0.179508 1.971044 8 1 0 2.407884 -2.503754 0.362203 9 1 0 2.452366 1.610068 -1.513966 10 1 0 2.900852 1.616356 1.270557 11 6 0 -2.604142 1.238842 0.513900 12 6 0 -1.096687 1.371013 0.236724 13 6 0 -0.516323 0.196269 -0.506566 14 6 0 -1.247437 -0.894918 -0.824651 15 6 0 -2.654855 -1.111033 -0.367056 16 6 0 -2.993103 -0.210828 0.830672 17 1 0 -2.890377 1.903149 1.349145 18 1 0 -0.910771 2.299925 -0.339669 19 1 0 -3.353238 -0.910737 -1.206214 20 1 0 -2.446176 -0.560184 1.727284 21 1 0 0.760285 -1.997589 0.771685 22 1 0 3.116490 -0.853252 1.879473 23 1 0 3.759031 0.607459 0.092494 24 1 0 1.320796 2.273703 -0.331465 25 1 0 -0.550269 1.487564 1.195687 26 1 0 -3.175333 1.587902 -0.368277 27 1 0 -4.067842 -0.279323 1.073978 28 1 0 -2.804387 -2.175166 -0.096074 29 1 0 -0.826309 -1.704451 -1.420182 30 1 0 2.496298 -1.042307 -1.602332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581125 0.000000 3 C 2.360770 1.490290 0.000000 4 C 2.645678 2.380913 1.378831 0.000000 5 C 2.673439 3.159794 2.332157 1.501380 0.000000 6 C 1.561755 2.672431 2.560674 2.414046 1.578437 7 H 1.104730 2.182187 3.022451 2.931873 3.043777 8 H 2.232912 1.099955 2.171687 3.343486 4.022058 9 H 3.481388 3.828976 2.747060 2.189610 1.103050 10 H 2.175699 3.579468 3.620026 3.257973 2.197191 11 C 5.230138 5.201379 4.992340 3.904156 4.590463 12 C 3.983247 4.129688 3.777653 2.561188 3.062243 13 C 3.381251 3.028121 2.480033 1.459536 2.626231 14 C 4.126645 3.289041 2.888281 2.410862 3.821797 15 C 5.240350 4.472326 4.334464 3.821731 5.131030 16 C 5.298557 4.950939 5.015147 4.267532 5.285346 17 H 5.689684 5.900810 5.824294 4.707293 5.158117 18 H 4.522543 4.794584 4.175398 2.815091 2.923709 19 H 6.171109 5.366705 4.997863 4.405977 5.692184 20 H 4.749450 4.516766 4.897047 4.305595 5.252931 21 H 2.213427 1.102572 2.194806 2.757257 3.788737 22 H 1.101789 2.199302 3.191136 3.695538 3.579343 23 H 2.176791 3.046292 2.830135 3.049367 2.183676 24 H 3.319445 3.998841 3.298456 2.177875 1.100720 25 H 3.442148 3.955802 3.914733 2.832109 3.012759 26 H 6.057458 5.914755 5.472450 4.328092 5.026896 27 H 6.354428 5.991474 6.089984 5.355129 6.361377 28 H 5.535597 4.583545 4.685454 4.469918 5.855301 29 H 4.293373 3.117129 2.619699 2.630457 4.129983 30 H 2.939943 2.202338 1.084142 2.157282 2.664006 6 7 8 9 10 6 C 0.000000 7 H 2.176584 0.000000 8 H 3.341469 2.976787 0.000000 9 H 2.212003 4.037777 4.521672 0.000000 10 H 1.102392 2.397837 4.247757 2.820416 0.000000 11 C 5.384903 4.557655 6.257032 5.460615 5.569560 12 C 3.911326 3.467592 5.226049 3.964574 4.136342 13 C 3.494277 3.200636 4.073803 3.439011 4.105106 14 C 4.565040 3.967107 4.166336 4.520913 5.282490 15 C 5.819838 4.836110 5.301209 5.899449 6.402055 16 C 5.855637 4.611182 5.886225 6.202106 6.186341 17 H 5.816691 4.876312 6.961783 6.068625 5.798859 18 H 4.057119 4.144589 5.880598 3.628438 4.193871 19 H 6.587834 5.825717 6.179657 6.336734 7.185696 20 H 5.520711 3.946881 5.403963 6.261901 5.791082 21 H 3.461736 2.292230 1.771570 4.593749 4.229835 22 H 2.176430 1.776985 2.351253 4.245519 2.552693 23 H 1.105106 3.060438 3.402645 2.300720 1.772618 24 H 2.224347 3.368010 4.948437 1.766117 2.344175 25 H 3.447498 2.735132 5.037458 4.046362 3.454335 26 H 6.055923 5.497207 6.960428 5.743177 6.293378 27 H 6.940516 5.615589 6.884021 7.265009 7.224606 28 H 6.350855 5.154271 5.242686 6.631128 6.985204 29 H 4.798470 4.372718 3.778332 4.663104 5.670940 30 H 2.837493 3.815368 2.450110 2.654210 3.935180 11 12 13 14 15 11 C 0.000000 12 C 1.538413 0.000000 13 C 2.547017 1.506429 0.000000 14 C 2.860996 2.506728 1.351441 0.000000 15 C 2.510094 2.992154 2.510343 1.495635 0.000000 16 C 1.534008 2.539958 2.844007 2.501084 1.536012 17 H 1.104930 2.176688 3.463126 3.905614 3.476509 18 H 2.173012 1.108906 2.146815 3.248934 3.831086 19 H 2.853178 3.518589 3.124589 2.140149 1.109975 20 H 2.175718 2.787903 3.047398 2.839259 2.175601 21 H 4.675501 3.883556 2.841948 2.791975 3.707546 22 H 6.242377 5.039527 4.471242 5.133993 6.198529 23 H 6.408291 4.917501 4.336658 5.306884 6.656000 24 H 4.146169 2.642332 2.778741 4.108432 5.221447 25 H 2.178323 1.109850 2.136881 3.200629 3.691091 26 H 1.107401 2.175737 3.004347 3.176390 2.748664 27 H 2.181956 3.500337 3.916324 3.455203 2.182854 28 H 3.473847 3.949984 3.320759 2.143350 1.108227 29 H 3.945166 3.503843 2.131553 1.089655 2.191984 30 H 5.974660 4.702743 3.436664 3.826495 5.297642 16 17 18 19 20 16 C 0.000000 17 H 2.179052 0.000000 18 H 3.465500 2.632179 0.000000 19 H 2.183684 3.829106 4.126124 0.000000 20 H 1.106839 2.531464 3.848374 3.090479 0.000000 21 H 4.157393 5.373691 4.743012 4.691951 3.641524 22 H 6.232160 6.630342 5.575477 7.168134 5.572459 23 H 6.841478 6.890037 4.985805 7.387553 6.522309 24 H 5.112063 4.549258 2.231736 5.722974 5.143874 25 H 2.997534 2.381673 1.774038 4.402001 2.840832 26 H 2.169359 1.769214 2.374034 2.641399 3.088255 27 H 1.104062 2.495060 4.314860 2.471562 1.770732 28 H 2.180159 4.327667 4.865342 1.769866 2.461934 29 H 3.462982 4.994429 4.148454 2.657279 3.720195 30 H 6.061716 6.811990 4.936897 5.864409 5.978866 21 22 23 24 25 21 H 0.000000 22 H 2.844012 0.000000 23 H 4.029895 2.395794 0.000000 24 H 4.446915 4.229729 2.983471 0.000000 25 H 3.747482 4.403646 4.534499 2.539900 0.000000 26 H 5.444663 7.113272 7.018474 4.548280 3.057288 27 H 5.133676 7.252092 7.937861 6.126225 3.938276 28 H 3.673068 6.380206 7.131411 6.071653 4.490577 29 H 2.721671 5.211327 5.353360 4.649846 4.136172 30 H 3.092291 3.541659 2.681168 3.740699 4.848786 26 27 28 29 30 26 H 0.000000 27 H 2.522539 0.000000 28 H 3.791091 2.561164 0.000000 29 H 4.178995 4.331207 2.426442 0.000000 30 H 6.372464 7.129707 5.625784 3.392836 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7518370 0.6331925 0.5680601 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9713646969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000044 0.000321 -0.000087 Rot= 1.000000 -0.000061 0.000039 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.686172046334E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.77D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.41D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.13D-04 Max=4.19D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.53D-05 Max=1.21D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.98D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.61D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.82D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.70D-08 Max=6.22D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=9.11D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.45D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134386 0.000064898 -0.000128316 2 6 0.001356944 -0.000254344 -0.000472265 3 6 0.000649146 -0.000068381 -0.000313172 4 6 0.000002342 -0.000557341 -0.000001767 5 6 -0.000525030 -0.000062055 -0.000211837 6 6 -0.000785834 0.000708687 0.000358286 7 1 -0.000014667 -0.000072597 -0.000030434 8 1 0.000178971 0.000054461 -0.000057936 9 1 -0.000025452 -0.000025265 -0.000008269 10 1 -0.000189506 0.000040354 0.000031920 11 6 0.000362047 0.000443745 -0.000031705 12 6 0.000524657 -0.000565279 0.000541928 13 6 0.000084781 -0.000731115 0.000412135 14 6 -0.000279158 -0.000508955 0.000546027 15 6 -0.000671024 0.000489804 -0.000205978 16 6 -0.000794632 0.000697427 -0.000378791 17 1 0.000045661 0.000042336 -0.000003502 18 1 0.000114314 -0.000049985 0.000083819 19 1 0.000010176 0.000087322 -0.000043795 20 1 -0.000139652 0.000028207 -0.000014530 21 1 0.000161378 -0.000107991 -0.000055140 22 1 0.000020987 0.000057630 -0.000003615 23 1 -0.000047463 0.000162539 0.000095431 24 1 -0.000070710 -0.000009757 -0.000073681 25 1 0.000018247 -0.000107629 0.000058721 26 1 0.000083448 0.000079655 -0.000008462 27 1 -0.000070577 0.000120007 -0.000091054 28 1 -0.000137020 0.000063875 -0.000034471 29 1 -0.000039480 -0.000068919 0.000080071 30 1 0.000042719 0.000048666 -0.000039618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356944 RMS 0.000324315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.009136314 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17539 NET REACTION COORDINATE UP TO THIS POINT = 7.89183 # 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 2.281685 -0.468607 1.272131 2 6 0 1.734102 -1.644074 0.367468 3 6 0 1.642478 -0.951894 -0.949014 4 6 0 0.895372 0.204475 -0.876731 5 6 0 1.835006 1.350601 -0.636217 6 6 0 2.758105 0.819818 0.528992 7 1 0 1.472662 -0.185595 1.969184 8 1 0 2.424632 -2.500259 0.356995 9 1 0 2.450216 1.607811 -1.514922 10 1 0 2.884444 1.621727 1.274846 11 6 0 -2.601507 1.242187 0.513562 12 6 0 -1.092741 1.366748 0.240899 13 6 0 -0.515689 0.190866 -0.503457 14 6 0 -1.249387 -0.898610 -0.820638 15 6 0 -2.659788 -1.107425 -0.368484 16 6 0 -2.999045 -0.205656 0.827774 17 1 0 -2.886611 1.907136 1.348722 18 1 0 -0.900347 2.296316 -0.332373 19 1 0 -3.353187 -0.903032 -1.210869 20 1 0 -2.458146 -0.558059 1.726850 21 1 0 0.773086 -2.007624 0.767388 22 1 0 3.118950 -0.848368 1.879359 23 1 0 3.756963 0.621295 0.099971 24 1 0 1.314380 2.273354 -0.337869 25 1 0 -0.548312 1.477822 1.201704 26 1 0 -3.168320 1.595231 -0.369854 27 1 0 -4.075279 -0.268832 1.065980 28 1 0 -2.816504 -2.170722 -0.098473 29 1 0 -0.829483 -1.710688 -1.413479 30 1 0 2.500432 -1.038123 -1.606221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581133 0.000000 3 C 2.361278 1.490179 0.000000 4 C 2.644335 2.380889 1.378616 0.000000 5 C 2.674103 3.160007 2.331607 1.501454 0.000000 6 C 1.561817 2.673095 2.562828 2.413395 1.578465 7 H 1.104761 2.181972 3.021908 2.929957 3.046195 8 H 2.232827 1.099997 2.171372 3.343098 4.020354 9 H 3.479595 3.825045 2.743134 2.189561 1.103070 10 H 2.175506 3.579396 3.620988 3.254887 2.197041 11 C 5.229512 5.210504 4.996451 3.903578 4.584364 12 C 3.977275 4.131841 3.778017 2.559799 3.056354 13 C 3.378301 3.031020 2.482359 1.459662 2.624572 14 C 4.127112 3.296744 2.895203 2.412454 3.821838 15 C 5.245746 4.487303 4.344041 3.823422 5.129985 16 C 5.305912 4.968261 5.025692 4.270835 5.285192 17 H 5.688699 5.909733 5.828060 4.706919 5.152027 18 H 4.510495 4.791323 4.170980 2.810113 2.910130 19 H 6.172988 5.377806 5.002761 4.403234 5.685634 20 H 4.762433 4.538975 4.912277 4.313488 5.259109 21 H 2.213415 1.102568 2.194639 2.758888 3.791497 22 H 1.101798 2.199264 3.192237 3.694429 3.579399 23 H 2.176762 3.048839 2.836607 3.052276 2.183523 24 H 3.323572 4.002488 3.298995 2.178577 1.100698 25 H 3.435466 3.956210 3.915184 2.832936 3.012366 26 H 6.054593 5.922034 5.474217 4.324895 5.016380 27 H 6.363442 6.010667 6.100780 5.357753 6.360150 28 H 5.546826 4.604615 4.700157 4.474960 5.858791 29 H 4.293556 3.122208 2.627182 2.632693 4.132206 30 H 2.942296 2.202246 1.084178 2.156947 2.662649 6 7 8 9 10 6 C 0.000000 7 H 2.176550 0.000000 8 H 3.341213 2.977091 0.000000 9 H 2.212084 4.038677 4.514529 0.000000 10 H 1.102414 2.396173 4.247899 2.823394 0.000000 11 C 5.376250 4.555903 6.268372 5.456036 5.551509 12 C 3.900147 3.460930 5.228684 3.961511 4.117288 13 C 3.489880 3.195187 4.077747 3.439097 4.095196 14 C 4.564481 3.962455 4.177381 4.522305 5.275576 15 C 5.820076 4.836487 5.321431 5.899064 6.394318 16 C 5.855395 4.615126 5.907886 6.202527 6.176945 17 H 5.806637 4.875219 6.972658 6.063973 5.778580 18 H 4.038102 4.133791 5.876891 3.619218 4.166877 19 H 6.583556 5.823768 6.196170 6.330582 7.173647 20 H 5.526544 3.955845 5.430485 6.268341 5.787836 21 H 3.462883 2.292053 1.771642 4.592720 4.229365 22 H 2.176361 1.776964 2.351258 4.242778 2.553782 23 H 1.105073 3.059911 3.403714 2.299713 1.772705 24 H 2.224534 3.375497 4.950038 1.765934 2.343195 25 H 3.437718 2.727695 5.037565 4.048225 3.436549 26 H 6.044146 5.493738 6.970112 5.734046 6.272295 27 H 6.940364 5.621597 6.908746 7.263947 7.214955 28 H 6.357146 5.158768 5.271200 6.634906 6.983515 29 H 4.800775 4.366714 3.787778 4.666814 5.667921 30 H 2.842090 3.816626 2.449041 2.647985 3.939900 11 12 13 14 15 11 C 0.000000 12 C 1.538257 0.000000 13 C 2.547594 1.506570 0.000000 14 C 2.862050 2.506640 1.351249 0.000000 15 C 2.510393 2.991406 2.510166 1.495753 0.000000 16 C 1.533954 2.539856 2.845428 2.501750 1.536006 17 H 1.104959 2.176524 3.463729 3.906256 3.476754 18 H 2.172726 1.108943 2.147126 3.250813 3.831760 19 H 2.853182 3.516980 3.122249 2.139690 1.110041 20 H 2.175661 2.788774 3.050950 2.840205 2.175519 21 H 4.691862 3.891643 2.847692 2.800382 3.726283 22 H 6.241750 5.032855 4.468604 5.135648 6.205942 23 H 6.402085 4.908685 4.336468 5.312360 6.662027 24 H 4.137923 2.636502 2.777288 4.106985 5.217721 25 H 2.178227 1.109904 2.136561 3.198250 3.688810 26 H 1.107403 2.175604 3.004420 3.178797 2.750082 27 H 2.181822 3.500201 3.917286 3.455664 2.182783 28 H 3.474011 3.949712 3.321875 2.143746 1.108182 29 H 3.946267 3.503838 2.131318 1.089610 2.192249 30 H 5.976877 4.701717 3.438530 3.833764 5.307038 16 17 18 19 20 16 C 0.000000 17 H 2.178972 0.000000 18 H 3.465594 2.631118 0.000000 19 H 2.183532 3.829654 4.126016 0.000000 20 H 1.106841 2.530563 3.848973 3.090355 0.000000 21 H 4.180875 5.390425 4.746973 4.707415 3.669151 22 H 6.240896 6.628812 5.561974 7.172242 5.586729 23 H 6.845231 6.881121 4.968214 7.388917 6.531860 24 H 5.109780 4.541699 2.214854 5.712945 5.148972 25 H 2.996667 2.381925 1.774050 4.399579 2.840432 26 H 2.169369 1.769223 2.374158 2.642499 3.088231 27 H 1.104089 2.495538 4.314576 2.471370 1.770740 28 H 2.180077 4.327611 4.866291 1.769884 2.461890 29 H 3.463428 4.995016 4.150891 2.657525 3.720586 30 H 6.071373 6.813697 4.930159 5.868509 5.993940 21 22 23 24 25 21 H 0.000000 22 H 2.843137 0.000000 23 H 4.032391 2.394408 0.000000 24 H 4.454364 4.232933 2.981142 0.000000 25 H 3.752740 4.395360 4.525798 2.544166 0.000000 26 H 5.459722 7.110549 7.009196 4.533815 3.057454 27 H 5.159380 7.263221 7.941631 6.122248 3.938110 28 H 3.696143 6.394533 7.144593 6.072176 4.488544 29 H 2.722605 5.213108 5.363223 4.650342 4.133381 30 H 3.091548 3.545114 2.691399 3.739159 4.848635 26 27 28 29 30 26 H 0.000000 27 H 2.521690 0.000000 28 H 3.792073 2.560791 0.000000 29 H 4.181915 4.331496 2.426751 0.000000 30 H 6.371648 7.139498 5.641444 3.402620 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522170 0.6327715 0.5675037 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9288752370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000042 0.000314 -0.000089 Rot= 1.000000 -0.000061 0.000040 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684409207996E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.87D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.18D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.54D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.39D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.13D-06 Max=2.59D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=3.99D-07 Max=4.90D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 64 RMS=7.69D-08 Max=6.17D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136875 0.000059252 -0.000125897 2 6 0.001254415 -0.000225689 -0.000436100 3 6 0.000585955 -0.000062763 -0.000289395 4 6 -0.000000524 -0.000512179 0.000002327 5 6 -0.000481281 -0.000061618 -0.000201862 6 6 -0.000726346 0.000649597 0.000321609 7 1 -0.000010439 -0.000067548 -0.000028425 8 1 0.000163853 0.000052550 -0.000053940 9 1 -0.000023333 -0.000024139 -0.000008038 10 1 -0.000175653 0.000034083 0.000026837 11 6 0.000330843 0.000410879 -0.000057544 12 6 0.000486594 -0.000535547 0.000544753 13 6 0.000079535 -0.000669402 0.000394425 14 6 -0.000258129 -0.000459196 0.000504094 15 6 -0.000603333 0.000439568 -0.000177537 16 6 -0.000750234 0.000658738 -0.000367508 17 1 0.000038661 0.000040781 -0.000008107 18 1 0.000109173 -0.000047809 0.000087012 19 1 0.000010409 0.000074650 -0.000039556 20 1 -0.000133893 0.000029718 -0.000014404 21 1 0.000151299 -0.000097924 -0.000050461 22 1 0.000020403 0.000053169 -0.000005101 23 1 -0.000046951 0.000150795 0.000088322 24 1 -0.000064657 -0.000009769 -0.000068904 25 1 0.000012244 -0.000105406 0.000058292 26 1 0.000081502 0.000071180 -0.000012159 27 1 -0.000064944 0.000112847 -0.000088879 28 1 -0.000121799 0.000058407 -0.000028134 29 1 -0.000037126 -0.000061389 0.000071620 30 1 0.000036882 0.000044164 -0.000037342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254415 RMS 0.000300519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 14 Maximum DWI gradient std dev = 0.009857996 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.06721 # 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 2.282845 -0.468159 1.271099 2 6 0 1.744110 -1.645815 0.363967 3 6 0 1.647108 -0.952441 -0.951376 4 6 0 0.895274 0.200461 -0.876718 5 6 0 1.831140 1.350107 -0.637893 6 6 0 2.752223 0.824948 0.531486 7 1 0 1.470848 -0.191686 1.967366 8 1 0 2.441236 -2.496671 0.351770 9 1 0 2.448091 1.605501 -1.515932 10 1 0 2.868074 1.626936 1.278990 11 6 0 -2.598921 1.245530 0.512991 12 6 0 -1.088789 1.362380 0.245421 13 6 0 -0.515049 0.185533 -0.500248 14 6 0 -1.251326 -0.902199 -0.816651 15 6 0 -2.664568 -1.103944 -0.369803 16 6 0 -3.005095 -0.200393 0.824739 17 1 0 -2.883229 1.911278 1.347823 18 1 0 -0.889565 2.292754 -0.324272 19 1 0 -3.353046 -0.895949 -1.215423 20 1 0 -2.470476 -0.555656 1.726443 21 1 0 0.785923 -2.017480 0.763201 22 1 0 3.121551 -0.843531 1.879083 23 1 0 3.754809 0.635103 0.107345 24 1 0 1.308046 2.272974 -0.344306 25 1 0 -0.546693 1.467524 1.208271 26 1 0 -3.160972 1.602353 -0.371951 27 1 0 -4.082830 -0.258201 1.057587 28 1 0 -2.828110 -2.166346 -0.100486 29 1 0 -0.832703 -1.716668 -1.407037 30 1 0 2.504328 -1.034036 -1.610185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581137 0.000000 3 C 2.361797 1.490069 0.000000 4 C 2.643014 2.380873 1.378409 0.000000 5 C 2.674767 3.160197 2.331065 1.501522 0.000000 6 C 1.561880 2.673766 2.565009 2.412734 1.578491 7 H 1.104791 2.181754 3.021401 2.928118 3.048657 8 H 2.232737 1.100040 2.171054 3.342709 4.018626 9 H 3.477774 3.821081 2.739227 2.189514 1.103089 10 H 2.175311 3.579309 3.621943 3.251745 2.196886 11 C 5.229062 5.219579 5.000420 3.902930 4.578309 12 C 3.971247 4.133837 3.778339 2.558468 3.050636 13 C 3.375380 3.033893 2.484637 1.459782 2.622934 14 C 4.127645 3.304462 2.901998 2.413993 3.821837 15 C 5.251064 4.502054 4.353358 3.825037 5.128901 16 C 5.313496 4.985630 5.036184 4.274169 5.285122 17 H 5.688226 5.918880 5.831907 4.706650 5.146188 18 H 4.498003 4.787718 4.166444 2.805091 2.896407 19 H 6.174873 5.388671 5.007439 4.400574 5.679268 20 H 4.775882 4.561527 4.927742 4.321624 5.265541 21 H 2.213398 1.102563 2.194475 2.760535 3.794231 22 H 1.101806 2.199222 3.193327 3.693327 3.579438 23 H 2.176738 3.051450 2.843166 3.055198 2.183372 24 H 3.327698 4.006084 3.299514 2.179255 1.100683 25 H 3.428863 3.956452 3.915746 2.834060 3.012673 26 H 6.051593 5.928913 5.475430 4.321253 5.005551 27 H 6.372714 6.029910 6.111472 5.360357 6.358958 28 H 5.557602 4.625135 4.714356 4.479721 5.861985 29 H 4.293929 3.127530 2.634603 2.634868 4.134338 30 H 2.944668 2.202154 1.084212 2.156621 2.661329 6 7 8 9 10 6 C 0.000000 7 H 2.176515 0.000000 8 H 3.340983 2.977374 0.000000 9 H 2.212166 4.039585 4.507346 0.000000 10 H 1.102437 2.394470 4.248065 2.826381 0.000000 11 C 5.367679 4.554538 6.279589 5.451462 5.533557 12 C 3.888964 3.454267 5.231124 3.958660 4.098172 13 C 3.485455 3.189859 4.081638 3.439203 4.085199 14 C 4.563871 3.958006 4.188384 4.523631 5.268557 15 C 5.820187 4.836966 5.341309 5.898642 6.386419 16 C 5.855257 4.619496 5.929512 6.203001 6.167624 17 H 5.796968 4.874862 6.983699 6.059501 5.758738 18 H 4.018631 4.122571 5.872806 3.610030 4.139276 19 H 6.579323 5.822034 6.212254 6.324614 7.161659 20 H 5.532683 3.965420 5.457305 6.275022 5.784811 21 H 3.464019 2.291868 1.771711 4.591649 4.228848 22 H 2.176291 1.776940 2.351251 4.239980 2.554911 23 H 1.105041 3.059368 3.404883 2.298741 1.772789 24 H 2.224733 3.383028 4.951581 1.765766 2.342251 25 H 3.428380 2.720235 5.037475 4.050809 3.419217 26 H 6.032117 5.490423 6.979291 5.724534 6.251048 27 H 6.940314 5.628096 6.933423 7.262872 7.205403 28 H 6.362967 5.162978 5.299024 6.638420 6.981293 29 H 4.803060 4.361022 3.797431 4.670361 5.664819 30 H 2.846758 3.817919 2.447969 2.641818 3.944669 11 12 13 14 15 11 C 0.000000 12 C 1.538098 0.000000 13 C 2.548092 1.506708 0.000000 14 C 2.862988 2.506538 1.351065 0.000000 15 C 2.510710 2.990707 2.510020 1.495869 0.000000 16 C 1.533902 2.539704 2.846904 2.502478 1.535999 17 H 1.104986 2.176371 3.464367 3.906879 3.477012 18 H 2.172461 1.108980 2.147466 3.252850 3.832788 19 H 2.853428 3.515817 3.120145 2.139225 1.110107 20 H 2.175600 2.789507 3.054703 2.841434 2.175440 21 H 4.708185 3.899499 2.853436 2.808944 3.744881 22 H 6.241328 5.026117 4.465988 5.137361 6.213250 23 H 6.395862 4.899841 4.336239 5.317749 6.667860 24 H 4.129769 2.630927 2.775860 4.105511 5.214008 25 H 2.178149 1.109957 2.136245 3.195686 3.686212 26 H 1.107406 2.175472 3.004122 3.180768 2.751448 27 H 2.181692 3.500026 3.918267 3.456142 2.182703 28 H 3.474159 3.949278 3.322860 2.144110 1.108141 29 H 3.947233 3.503817 2.131089 1.089568 2.192490 30 H 5.978917 4.700699 3.440341 3.840836 5.316100 16 17 18 19 20 16 C 0.000000 17 H 2.178903 0.000000 18 H 3.465757 2.629852 0.000000 19 H 2.183375 3.830336 4.126828 0.000000 20 H 1.106843 2.529720 3.849436 3.090195 0.000000 21 H 4.204452 5.407365 4.750576 4.722695 3.697147 22 H 6.249885 6.627864 5.547982 7.176288 5.601512 23 H 6.849015 6.872478 4.950182 7.390225 6.541679 24 H 5.107582 4.534414 2.197791 5.703217 5.154259 25 H 2.995461 2.382392 1.774050 4.397262 2.839490 26 H 2.169391 1.769237 2.374494 2.643832 3.088211 27 H 1.104116 2.495981 4.314377 2.471008 1.770744 28 H 2.179986 4.327546 4.867403 1.769902 2.461685 29 H 3.463986 4.995587 4.153441 2.657522 3.721417 30 H 6.080918 6.815457 4.923374 5.872285 6.009211 21 22 23 24 25 21 H 0.000000 22 H 2.842272 0.000000 23 H 4.034926 2.392996 0.000000 24 H 4.461746 4.236137 2.978801 0.000000 25 H 3.757554 4.387138 4.517508 2.549373 0.000000 26 H 5.474463 7.107714 6.999523 4.519140 3.057734 27 H 5.185218 7.274653 7.945410 6.118309 3.937652 28 H 3.718783 6.408354 7.157244 6.072462 4.485836 29 H 2.724036 5.215082 5.373030 4.650747 4.130462 30 H 3.090800 3.548556 2.701785 3.737627 4.848735 26 27 28 29 30 26 H 0.000000 27 H 2.520925 0.000000 28 H 3.793097 2.560561 0.000000 29 H 4.184272 4.331838 2.427125 0.000000 30 H 6.370196 7.149097 5.656520 3.412189 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7526704 0.6323493 0.5669441 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8872122623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000041 0.000306 -0.000091 Rot= 1.000000 -0.000060 0.000041 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682777253288E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.86D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.40D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.17D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.55D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.57D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=4.98D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 63 RMS=7.68D-08 Max=6.13D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.69D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139882 0.000054218 -0.000123132 2 6 0.001152323 -0.000198229 -0.000400159 3 6 0.000525277 -0.000057287 -0.000265765 4 6 -0.000003122 -0.000467946 0.000006031 5 6 -0.000439357 -0.000060010 -0.000190875 6 6 -0.000666371 0.000592342 0.000285469 7 1 -0.000006299 -0.000062428 -0.000026281 8 1 0.000148886 0.000050284 -0.000049915 9 1 -0.000021440 -0.000022719 -0.000007765 10 1 -0.000161661 0.000028213 0.000021981 11 6 0.000301107 0.000378864 -0.000081710 12 6 0.000449357 -0.000506212 0.000545695 13 6 0.000074237 -0.000609656 0.000376110 14 6 -0.000237592 -0.000411377 0.000462497 15 6 -0.000539438 0.000390891 -0.000150584 16 6 -0.000705864 0.000619905 -0.000355695 17 1 0.000032121 0.000039229 -0.000012508 18 1 0.000103899 -0.000046076 0.000090025 19 1 0.000010339 0.000062672 -0.000035497 20 1 -0.000127992 0.000031041 -0.000014435 21 1 0.000140952 -0.000087993 -0.000045833 22 1 0.000019990 0.000048798 -0.000006592 23 1 -0.000046161 0.000139144 0.000081079 24 1 -0.000058962 -0.000009734 -0.000063857 25 1 0.000006281 -0.000103053 0.000057262 26 1 0.000079536 0.000062889 -0.000015400 27 1 -0.000059246 0.000105707 -0.000086494 28 1 -0.000107399 0.000052939 -0.000022111 29 1 -0.000034721 -0.000054207 0.000063403 30 1 0.000031436 0.000039791 -0.000034945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152323 RMS 0.000277336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 75 Maximum DWI gradient std dev = 0.010697656 at pt 72 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.24259 # 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 2.284130 -0.467717 1.270007 2 6 0 1.754048 -1.647463 0.360496 3 6 0 1.651593 -0.952983 -0.953726 4 6 0 0.895148 0.196501 -0.876672 5 6 0 1.827314 1.349592 -0.639608 6 6 0 2.746389 0.830006 0.533867 7 1 0 1.469334 -0.197762 1.965608 8 1 0 2.457642 -2.493007 0.346542 9 1 0 2.445975 1.603162 -1.516994 10 1 0 2.851800 1.631975 1.282967 11 6 0 -2.596388 1.248871 0.512165 12 6 0 -1.084832 1.357897 0.250318 13 6 0 -0.514402 0.180275 -0.496937 14 6 0 -1.253254 -0.905678 -0.812701 15 6 0 -2.669191 -1.100607 -0.371007 16 6 0 -3.011258 -0.195036 0.821555 17 1 0 -2.880260 1.915592 1.346400 18 1 0 -0.878393 2.289235 -0.315289 19 1 0 -3.352830 -0.889534 -1.219870 20 1 0 -2.483180 -0.552959 1.726061 21 1 0 0.798757 -2.027116 0.759143 22 1 0 3.124323 -0.838750 1.878619 23 1 0 3.752579 0.648858 0.114573 24 1 0 1.301788 2.272559 -0.350745 25 1 0 -0.545449 1.456616 1.215430 26 1 0 -3.153261 1.609244 -0.374614 27 1 0 -4.090499 -0.247429 1.048774 28 1 0 -2.839176 -2.162060 -0.102079 29 1 0 -0.835967 -1.722369 -1.400888 30 1 0 2.507979 -1.030059 -1.614217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581138 0.000000 3 C 2.362324 1.489960 0.000000 4 C 2.641721 2.380861 1.378209 0.000000 5 C 2.675430 3.160366 2.330537 1.501584 0.000000 6 C 1.561945 2.674444 2.567209 2.412062 1.578515 7 H 1.104821 2.181532 3.020942 2.926379 3.051165 8 H 2.232643 1.100083 2.170734 3.342318 4.016886 9 H 3.475933 3.817106 2.735359 2.189469 1.103107 10 H 2.175115 3.579208 3.622886 3.248556 2.196726 11 C 5.228810 5.228580 5.004232 3.902201 4.572293 12 C 3.965165 4.135646 3.778613 2.557199 3.045100 13 C 3.372502 3.036723 2.486859 1.459895 2.621316 14 C 4.128265 3.312175 2.908654 2.415475 3.821794 15 C 5.256317 4.516546 4.362400 3.826578 5.127786 16 C 5.321334 5.003025 5.046612 4.277532 5.285135 17 H 5.688314 5.928253 5.835837 4.706488 5.140607 18 H 4.485031 4.783725 4.161780 2.800024 2.882527 19 H 6.176790 5.399279 5.011897 4.398019 5.673119 20 H 4.789833 4.584410 4.943443 4.330012 5.272234 21 H 2.213378 1.102560 2.194314 2.762183 3.796919 22 H 1.101815 2.199174 3.194395 3.692234 3.579460 23 H 2.176720 3.054127 2.849789 3.058121 2.183222 24 H 3.331808 4.009610 3.300011 2.179902 1.100676 25 H 3.422361 3.956502 3.916427 2.835507 3.013739 26 H 6.048452 5.935336 5.476039 4.317119 4.994374 27 H 6.382270 6.049178 6.122046 5.362937 6.357801 28 H 5.567915 4.645050 4.728021 4.484192 5.864876 29 H 4.294512 3.133091 2.641943 2.636972 4.136370 30 H 2.947047 2.202066 1.084244 2.156304 2.660058 6 7 8 9 10 6 C 0.000000 7 H 2.176479 0.000000 8 H 3.340790 2.977629 0.000000 9 H 2.212250 4.040504 4.500167 0.000000 10 H 1.102460 2.392728 4.248262 2.829365 0.000000 11 C 5.359214 4.553607 6.290651 5.446873 5.515764 12 C 3.877798 3.447616 5.233339 3.956026 4.079038 13 C 3.481015 3.184690 4.085455 3.439325 4.075146 14 C 4.563221 3.953812 4.199310 4.524887 5.261461 15 C 5.820186 4.837591 5.360790 5.898184 6.378399 16 C 5.855252 4.624345 5.951065 6.203524 6.158435 17 H 5.787735 4.875310 6.994902 6.055197 5.739423 18 H 3.998682 4.110897 5.868304 3.600862 4.111053 19 H 6.575171 5.820574 6.227869 6.318857 7.149799 20 H 5.539161 3.975665 5.484395 6.281945 5.782065 21 H 3.465136 2.291674 1.771777 4.590539 4.228277 22 H 2.176221 1.776913 2.351231 4.237131 2.556081 23 H 1.105007 3.058808 3.406169 2.297808 1.772870 24 H 2.224942 3.390583 4.953062 1.765614 2.341346 25 H 3.419556 2.712764 5.037166 4.054162 3.402442 26 H 6.019835 5.487285 6.987901 5.714587 6.229675 27 H 6.940392 5.635140 6.958010 7.261773 7.196008 28 H 6.368314 5.166919 5.326074 6.641664 6.978557 29 H 4.805327 4.355701 3.807263 4.673733 5.661654 30 H 2.851481 3.819248 2.446902 2.635745 3.949470 11 12 13 14 15 11 C 0.000000 12 C 1.537937 0.000000 13 C 2.548499 1.506842 0.000000 14 C 2.863801 2.506421 1.350889 0.000000 15 C 2.511044 2.990063 2.509907 1.495984 0.000000 16 C 1.533853 2.539493 2.848433 2.503274 1.535993 17 H 1.105011 2.176231 3.465040 3.907483 3.477283 18 H 2.172221 1.109018 2.147836 3.255059 3.834200 19 H 2.853932 3.515140 3.118300 2.138753 1.110173 20 H 2.175534 2.790083 3.058666 2.842963 2.175365 21 H 4.724415 3.907061 2.859143 2.817635 3.763286 22 H 6.241144 5.019323 4.463406 5.139150 6.220465 23 H 6.389638 4.890982 4.335971 5.323042 6.673495 24 H 4.121689 2.625612 2.774450 4.104002 5.210310 25 H 2.178093 1.110009 2.135933 3.192919 3.683266 26 H 1.107409 2.175342 3.003413 3.182260 2.752750 27 H 2.181566 3.499805 3.919263 3.456637 2.182615 28 H 3.474290 3.948671 3.323706 2.144441 1.108106 29 H 3.948053 3.503777 2.130865 1.089531 2.192704 30 H 5.980768 4.699693 3.442094 3.847697 5.324814 16 17 18 19 20 16 C 0.000000 17 H 2.178846 0.000000 18 H 3.465996 2.628363 0.000000 19 H 2.183213 3.831162 4.128641 0.000000 20 H 1.106845 2.528944 3.849743 3.089998 0.000000 21 H 4.228076 5.424480 4.753749 4.737748 3.725477 22 H 6.259162 6.627569 5.533467 7.180301 5.616853 23 H 6.852844 6.864150 4.931685 7.391496 6.551789 24 H 5.105455 4.527389 2.180533 5.693828 5.159715 25 H 2.993878 2.383097 1.774037 4.395053 2.837946 26 H 2.169427 1.769257 2.375064 2.645407 3.088198 27 H 1.104145 2.496381 4.314274 2.470466 1.770746 28 H 2.179885 4.327473 4.868692 1.769922 2.461308 29 H 3.464663 4.996147 4.156115 2.657250 3.722719 30 H 6.090339 6.817275 4.916548 5.875741 6.024679 21 22 23 24 25 21 H 0.000000 22 H 2.841425 0.000000 23 H 4.037496 2.391556 0.000000 24 H 4.469015 4.239332 2.976458 0.000000 25 H 3.761845 4.379013 4.509701 2.555572 0.000000 26 H 5.488804 7.104772 6.989440 4.504222 3.058139 27 H 5.211142 7.286423 7.949210 6.114389 3.936868 28 H 3.740918 6.421653 7.169339 6.072501 4.482391 29 H 2.725972 5.217263 5.382758 4.651048 4.127404 30 H 3.090049 3.551954 2.712288 3.736114 4.849111 26 27 28 29 30 26 H 0.000000 27 H 2.520255 0.000000 28 H 3.794161 2.560485 0.000000 29 H 4.186017 4.332236 2.427567 0.000000 30 H 6.368059 7.158488 5.670984 3.421517 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7532046 0.6319252 0.5663808 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8464256934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000039 0.000298 -0.000094 Rot= 1.000000 -0.000059 0.000042 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.681272469311E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.85D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.12D-04 Max=4.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.56D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.38D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.12D-06 Max=2.56D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.00D-07 Max=5.05D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.68D-08 Max=6.09D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=8.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.33D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143295 0.000049813 -0.000120013 2 6 0.001051322 -0.000172136 -0.000364641 3 6 0.000467300 -0.000051938 -0.000242336 4 6 -0.000005511 -0.000424788 0.000009441 5 6 -0.000399335 -0.000057357 -0.000178958 6 6 -0.000606109 0.000537013 0.000250002 7 1 -0.000002294 -0.000057233 -0.000024030 8 1 0.000134184 0.000047676 -0.000045891 9 1 -0.000019773 -0.000021035 -0.000007465 10 1 -0.000147578 0.000022793 0.000017389 11 6 0.000272906 0.000347780 -0.000103896 12 6 0.000412877 -0.000477213 0.000544501 13 6 0.000068897 -0.000552051 0.000357353 14 6 -0.000217599 -0.000365675 0.000421518 15 6 -0.000479465 0.000344092 -0.000125308 16 6 -0.000661762 0.000581026 -0.000343433 17 1 0.000026099 0.000037639 -0.000016676 18 1 0.000098429 -0.000044855 0.000092803 19 1 0.000010013 0.000051446 -0.000031631 20 1 -0.000121994 0.000032163 -0.000014639 21 1 0.000130395 -0.000078272 -0.000041266 22 1 0.000019730 0.000044534 -0.000008057 23 1 -0.000045058 0.000127600 0.000073726 24 1 -0.000053633 -0.000009636 -0.000058598 25 1 0.000000354 -0.000100517 0.000055545 26 1 0.000077557 0.000054815 -0.000018091 27 1 -0.000053502 0.000098605 -0.000083924 28 1 -0.000093866 0.000047532 -0.000016451 29 1 -0.000032277 -0.000047393 0.000055481 30 1 0.000026396 0.000035573 -0.000032458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051322 RMS 0.000254855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 74 Maximum DWI gradient std dev = 0.011688568 at pt 72 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.41797 # 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 2.285563 -0.467279 1.268852 2 6 0 1.763886 -1.649012 0.357066 3 6 0 1.655923 -0.953519 -0.956058 4 6 0 0.894991 0.192604 -0.876590 5 6 0 1.823531 1.349063 -0.641352 6 6 0 2.740630 0.834983 0.536114 7 1 0 1.468167 -0.203800 1.963932 8 1 0 2.473791 -2.489289 0.341325 9 1 0 2.443847 1.600827 -1.518109 10 1 0 2.835695 1.636837 1.286755 11 6 0 -2.593910 1.252207 0.511061 12 6 0 -1.080874 1.353286 0.255621 13 6 0 -0.513751 0.175098 -0.493519 14 6 0 -1.255169 -0.909036 -0.808797 15 6 0 -2.673653 -1.097430 -0.372089 16 6 0 -3.017539 -0.189585 0.818211 17 1 0 -2.877733 1.920097 1.344407 18 1 0 -0.866807 2.285755 -0.305346 19 1 0 -3.352554 -0.883839 -1.224204 20 1 0 -2.496276 -0.549949 1.725698 21 1 0 0.811544 -2.036485 0.755237 22 1 0 3.127301 -0.834037 1.877937 23 1 0 3.750285 0.662527 0.121601 24 1 0 1.295601 2.272106 -0.357144 25 1 0 -0.544622 1.445045 1.223219 26 1 0 -3.145158 1.615879 -0.377887 27 1 0 -4.098290 -0.236514 1.039514 28 1 0 -2.849670 -2.157884 -0.103216 29 1 0 -0.839269 -1.727769 -1.395065 30 1 0 2.511375 -1.026203 -1.618305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581137 0.000000 3 C 2.362859 1.489852 0.000000 4 C 2.640465 2.380847 1.378017 0.000000 5 C 2.676090 3.160514 2.330025 1.501639 0.000000 6 C 1.562011 2.675130 2.569418 2.411383 1.578536 7 H 1.104850 2.181308 3.020542 2.924762 3.053715 8 H 2.232545 1.100126 2.170414 3.341927 4.015151 9 H 3.474086 3.813146 2.731558 2.189428 1.103122 10 H 2.174919 3.579092 3.623812 3.245335 2.196563 11 C 5.228780 5.237478 5.007869 3.901380 4.566314 12 C 3.959039 4.137239 3.778833 2.555998 3.039761 13 C 3.369682 3.039490 2.489017 1.460001 2.619720 14 C 4.128990 3.319863 2.915153 2.416897 3.821706 15 C 5.261521 4.530746 4.371151 3.828045 5.126646 16 C 5.329454 5.020419 5.056963 4.280924 5.285236 17 H 5.689015 5.937845 5.839850 4.706432 5.135290 18 H 4.471547 4.779302 4.156981 2.794912 2.868486 19 H 6.178771 5.409609 5.016134 4.395590 5.667224 20 H 4.804323 4.607610 4.959379 4.338661 5.279195 21 H 2.213354 1.102556 2.194156 2.763812 3.799541 22 H 1.101825 2.199121 3.195427 3.691154 3.579463 23 H 2.176708 3.056867 2.856450 3.061032 2.183074 24 H 3.335884 4.013048 3.300483 2.180514 1.100679 25 H 3.415994 3.956339 3.917239 2.837304 3.015624 26 H 6.045166 5.941244 5.475990 4.312450 4.982818 27 H 6.392137 6.068442 6.132485 5.365487 6.356676 28 H 5.577753 4.664302 4.741118 4.488361 5.867459 29 H 4.295330 3.138882 2.649184 2.638997 4.138295 30 H 2.949417 2.201981 1.084275 2.155998 2.658845 6 7 8 9 10 6 C 0.000000 7 H 2.176441 0.000000 8 H 3.340648 2.977850 0.000000 9 H 2.212336 4.041441 4.493043 0.000000 10 H 1.102483 2.390951 4.248497 2.832332 0.000000 11 C 5.350890 4.553160 6.301523 5.442248 5.498204 12 C 3.866679 3.440996 5.235300 3.953612 4.059944 13 C 3.476577 3.179722 4.089172 3.439458 4.065076 14 C 4.562543 3.949930 4.210121 4.526064 5.254329 15 C 5.820096 4.838414 5.379815 5.897691 6.370313 16 C 5.855410 4.629735 5.972501 6.204088 6.149447 17 H 5.778997 4.876638 7.006258 6.051045 5.720735 18 H 3.978240 4.098734 5.863346 3.591706 4.082205 19 H 6.571146 5.819452 6.242968 6.313336 7.138147 20 H 5.546019 3.986651 5.511723 6.289112 5.779672 21 H 3.466225 2.291469 1.771840 4.589395 4.227646 22 H 2.176150 1.776884 2.351193 4.234241 2.557293 23 H 1.104973 3.058230 3.407588 2.296918 1.772947 24 H 2.225161 3.398130 4.954480 1.765481 2.340483 25 H 3.411330 2.705304 5.036620 4.058336 3.386349 26 H 6.007304 5.484353 6.995874 5.704149 6.208226 27 H 6.940629 5.642789 6.982457 7.260634 7.186843 28 H 6.373182 5.170616 5.352259 6.644633 6.975335 29 H 4.807580 4.350817 3.817241 4.676916 5.658453 30 H 2.856238 3.820609 2.445850 2.629808 3.954281 11 12 13 14 15 11 C 0.000000 12 C 1.537773 0.000000 13 C 2.548805 1.506973 0.000000 14 C 2.864477 2.506286 1.350721 0.000000 15 C 2.511396 2.989478 2.509831 1.496097 0.000000 16 C 1.533808 2.539219 2.850015 2.504140 1.535986 17 H 1.105033 2.176105 3.465747 3.908068 3.477568 18 H 2.172010 1.109057 2.148239 3.257450 3.836026 19 H 2.854712 3.514989 3.116738 2.138276 1.110238 20 H 2.175463 2.790482 3.062845 2.844812 2.175295 21 H 4.740489 3.914257 2.864768 2.826420 3.781440 22 H 6.241235 5.012487 4.460876 5.141031 6.227605 23 H 6.383433 4.882131 4.335661 5.328228 6.678934 24 H 4.113668 2.620561 2.773048 4.102448 5.206628 25 H 2.178058 1.110059 2.135629 3.189932 3.679940 26 H 1.107412 2.175215 3.002253 3.183228 2.753978 27 H 2.181447 3.499536 3.920272 3.457149 2.182519 28 H 3.474403 3.947876 3.324404 2.144738 1.108078 29 H 3.948714 3.503718 2.130645 1.089498 2.192891 30 H 5.982415 4.698704 3.443785 3.854333 5.333164 16 17 18 19 20 16 C 0.000000 17 H 2.178803 0.000000 18 H 3.466314 2.626635 0.000000 19 H 2.183044 3.832137 4.131534 0.000000 20 H 1.106847 2.528243 3.849873 3.089760 0.000000 21 H 4.251692 5.441730 4.756412 4.752525 3.754099 22 H 6.268764 6.627996 5.518399 7.184308 5.632806 23 H 6.856734 6.856191 4.912707 7.392751 6.562221 24 H 5.103387 4.520608 2.163071 5.684816 5.165322 25 H 2.991883 2.384065 1.774009 4.392956 2.835743 26 H 2.169478 1.769284 2.375896 2.647235 3.088191 27 H 1.104173 2.496736 4.314275 2.469731 1.770745 28 H 2.179773 4.327393 4.870168 1.769942 2.460746 29 H 3.465467 4.996695 4.158921 2.656692 3.724526 30 H 6.099625 6.819151 4.909689 5.878882 6.040342 21 22 23 24 25 21 H 0.000000 22 H 2.840610 0.000000 23 H 4.040093 2.390089 0.000000 24 H 4.476121 4.242504 2.974125 0.000000 25 H 3.765534 4.371028 4.502458 2.562811 0.000000 26 H 5.502656 7.101730 6.978933 4.489032 3.058679 27 H 5.237096 7.298571 7.953047 6.110473 3.935726 28 H 3.762469 6.434417 7.180854 6.072278 4.478144 29 H 2.728423 5.219672 5.392383 4.651231 4.124194 30 H 3.089303 3.555278 2.722862 3.734632 4.849788 26 27 28 29 30 26 H 0.000000 27 H 2.519691 0.000000 28 H 3.795266 2.560575 0.000000 29 H 4.187094 4.332693 2.428082 0.000000 30 H 6.365186 7.167655 5.684804 3.430575 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7538284 0.6314980 0.5658131 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8065464007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000037 0.000288 -0.000096 Rot= 1.000000 -0.000058 0.000043 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679890635083E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.83D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.39D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.15D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.96D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.54D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.12D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.67D-08 Max=6.06D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.30D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.28D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147012 0.000046051 -0.000116536 2 6 0.000952119 -0.000147536 -0.000329704 3 6 0.000412202 -0.000046703 -0.000219217 4 6 -0.000007693 -0.000382875 0.000012674 5 6 -0.000361324 -0.000053796 -0.000166251 6 6 -0.000545793 0.000483724 0.000215350 7 1 0.000001533 -0.000052014 -0.000021711 8 1 0.000119876 0.000044746 -0.000041896 9 1 -0.000018327 -0.000019129 -0.000007151 10 1 -0.000133465 0.000017883 0.000013129 11 6 0.000246311 0.000317720 -0.000123778 12 6 0.000377084 -0.000448482 0.000540896 13 6 0.000063516 -0.000496772 0.000338328 14 6 -0.000198213 -0.000322277 0.000381466 15 6 -0.000423552 0.000299498 -0.000101909 16 6 -0.000618183 0.000542204 -0.000330804 17 1 0.000020653 0.000035965 -0.000020574 18 1 0.000092691 -0.000044211 0.000095287 19 1 0.000009483 0.000041032 -0.000027963 20 1 -0.000115949 0.000033070 -0.000015031 21 1 0.000119697 -0.000068853 -0.000036779 22 1 0.000019582 0.000040402 -0.000009458 23 1 -0.000043608 0.000116171 0.000066283 24 1 -0.000048664 -0.000009465 -0.000053175 25 1 -0.000005534 -0.000097735 0.000053045 26 1 0.000075561 0.000046999 -0.000020136 27 1 -0.000047734 0.000091559 -0.000081192 28 1 -0.000081247 0.000042257 -0.000011208 29 1 -0.000029807 -0.000040975 0.000047918 30 1 0.000021774 0.000031539 -0.000029903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952119 RMS 0.000233172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.012879729 at pt 72 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 8.59335 # 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 2.287167 -0.466841 1.267629 2 6 0 1.773592 -1.650453 0.353690 3 6 0 1.660082 -0.954048 -0.958362 4 6 0 0.894802 0.188783 -0.876466 5 6 0 1.819790 1.348529 -0.643117 6 6 0 2.734983 0.839869 0.538204 7 1 0 1.467400 -0.209772 1.962359 8 1 0 2.489616 -2.485541 0.336138 9 1 0 2.441684 1.598530 -1.519277 10 1 0 2.819849 1.641513 1.290324 11 6 0 -2.591493 1.255536 0.509658 12 6 0 -1.076921 1.348537 0.261359 13 6 0 -0.513097 0.170010 -0.489989 14 6 0 -1.257068 -0.912264 -0.804953 15 6 0 -2.677950 -1.094431 -0.373044 16 6 0 -3.023945 -0.184040 0.814691 17 1 0 -2.875676 1.924807 1.341797 18 1 0 -0.854789 2.282307 -0.294364 19 1 0 -3.352236 -0.878917 -1.228418 20 1 0 -2.509782 -0.546611 1.725346 21 1 0 0.824236 -2.045534 0.751508 22 1 0 3.130522 -0.829403 1.877008 23 1 0 3.747944 0.676067 0.128364 24 1 0 1.289480 2.271612 -0.363456 25 1 0 -0.544259 1.432762 1.231677 26 1 0 -3.136640 1.622230 -0.381812 27 1 0 -4.106205 -0.225459 1.029778 28 1 0 -2.859561 -2.153840 -0.103866 29 1 0 -0.842604 -1.732842 -1.389604 30 1 0 2.514503 -1.022481 -1.622435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581133 0.000000 3 C 2.363396 1.489747 0.000000 4 C 2.639255 2.380829 1.377833 0.000000 5 C 2.676745 3.160641 2.329537 1.501687 0.000000 6 C 1.562079 2.675822 2.571625 2.410699 1.578554 7 H 1.104877 2.181085 3.020212 2.923293 3.056303 8 H 2.232445 1.100168 2.170099 3.341534 4.013440 9 H 3.472244 3.809232 2.727853 2.189392 1.103135 10 H 2.174723 3.578963 3.624718 3.242099 2.196395 11 C 5.228999 5.246243 5.011311 3.900456 4.560369 12 C 3.952881 4.138586 3.778995 2.554871 3.034636 13 C 3.366939 3.042175 2.491101 1.460101 2.618151 14 C 4.129843 3.327503 2.921480 2.418256 3.821575 15 C 5.266694 4.544615 4.379592 3.829442 5.125491 16 C 5.337888 5.037783 5.067222 4.284342 5.285428 17 H 5.690381 5.947649 5.843940 4.706482 5.130242 18 H 4.457525 4.774407 4.152043 2.789759 2.854286 19 H 6.180851 5.419635 5.020150 4.393311 5.661620 20 H 4.819397 4.631112 4.975546 4.347576 5.286433 21 H 2.213327 1.102553 2.194000 2.765402 3.802074 22 H 1.101835 2.199063 3.196412 3.690090 3.579446 23 H 2.176702 3.059662 2.863112 3.063910 2.182926 24 H 3.339902 4.016374 3.300930 2.181084 1.100692 25 H 3.409804 3.955946 3.918194 2.839479 3.018390 26 H 6.041735 5.946578 5.475231 4.307200 4.970854 27 H 6.402347 6.087669 6.142769 5.368000 6.355583 28 H 5.587108 4.682826 4.753613 4.492219 5.869728 29 H 4.296408 3.144892 2.656300 2.640935 4.140101 30 H 2.951760 2.201901 1.084303 2.155705 2.657702 6 7 8 9 10 6 C 0.000000 7 H 2.176403 0.000000 8 H 3.340567 2.978027 0.000000 9 H 2.212423 4.042397 4.486034 0.000000 10 H 1.102506 2.389143 4.248776 2.835262 0.000000 11 C 5.342747 4.553249 6.312166 5.437564 5.480971 12 C 3.855645 3.434428 5.236978 3.951423 4.040967 13 C 3.472162 3.174998 4.092765 3.439598 4.055041 14 C 4.561854 3.946421 4.220773 4.527153 5.247210 15 C 5.819942 4.839488 5.398320 5.897164 6.362229 16 C 5.855774 4.635729 5.993770 6.204681 6.140749 17 H 5.770818 4.878917 7.017754 6.047025 5.702798 18 H 3.957304 4.086051 5.857897 3.582555 4.052754 19 H 6.567298 5.818737 6.257500 6.308078 7.126798 20 H 5.553304 3.998451 5.539253 6.296525 5.777724 21 H 3.467275 2.291253 1.771900 4.588225 4.226949 22 H 2.176078 1.776852 2.351135 4.231324 2.558543 23 H 1.104939 3.057635 3.409153 2.296078 1.773020 24 H 2.225389 3.405633 4.955832 1.765371 2.339667 25 H 3.403800 2.697886 5.035820 4.063383 3.371089 26 H 5.994536 5.481656 7.003141 5.693161 6.186773 27 H 6.941067 5.651108 7.006708 7.259440 7.178000 28 H 6.377575 5.174096 5.377483 6.647320 6.971668 29 H 4.809825 4.346438 3.827327 4.679894 5.655249 30 H 2.861000 3.821998 2.444825 2.624051 3.959073 11 12 13 14 15 11 C 0.000000 12 C 1.537606 0.000000 13 C 2.548998 1.507099 0.000000 14 C 2.865005 2.506132 1.350561 0.000000 15 C 2.511768 2.988955 2.509796 1.496207 0.000000 16 C 1.533766 2.538872 2.851649 2.505078 1.535981 17 H 1.105052 2.175994 3.466487 3.908632 3.477869 18 H 2.171831 1.109097 2.148679 3.260033 3.838289 19 H 2.855787 3.515400 3.115483 2.137794 1.110303 20 H 2.175387 2.790688 3.067248 2.847000 2.175230 21 H 4.756339 3.921016 2.870263 2.835260 3.799279 22 H 6.241640 5.005629 4.458414 5.143027 6.234686 23 H 6.377275 4.873318 4.335311 5.333293 6.684174 24 H 4.105690 2.615782 2.771646 4.100841 5.202964 25 H 2.178047 1.110108 2.135332 3.186707 3.676202 26 H 1.107415 2.175090 3.000604 3.183630 2.755125 27 H 2.181334 3.499213 3.921290 3.457676 2.182415 28 H 3.474494 3.946877 3.324946 2.144998 1.108056 29 H 3.949204 3.503639 2.130430 1.089470 2.193048 30 H 5.983844 4.697737 3.445407 3.860722 5.341135 16 17 18 19 20 16 C 0.000000 17 H 2.178775 0.000000 18 H 3.466714 2.624654 0.000000 19 H 2.182870 3.833273 4.135581 0.000000 20 H 1.106849 2.527627 3.849806 3.089478 0.000000 21 H 4.275237 5.459065 4.758485 4.766972 3.782962 22 H 6.278732 6.629218 5.502754 7.188342 5.649425 23 H 6.860708 6.848658 4.893246 7.394010 6.573007 24 H 5.101362 4.514054 2.145409 5.676223 5.171061 25 H 2.989443 2.385317 1.773966 4.390974 2.832826 26 H 2.169546 1.769317 2.377013 2.649331 3.088193 27 H 1.104203 2.497038 4.314388 2.468790 1.770740 28 H 2.179651 4.327304 4.871837 1.769965 2.459989 29 H 3.466404 4.997232 4.161865 2.655827 3.726867 30 H 6.108763 6.821086 4.902809 5.881708 6.056198 21 22 23 24 25 21 H 0.000000 22 H 2.839837 0.000000 23 H 4.042708 2.388599 0.000000 24 H 4.483006 4.245634 2.971817 0.000000 25 H 3.768538 4.363240 4.495876 2.571132 0.000000 26 H 5.515926 7.098598 6.967998 4.473541 3.059359 27 H 5.263018 7.311140 7.956944 6.106544 3.934198 28 H 3.783352 6.446633 7.191760 6.071783 4.473031 29 H 2.731391 5.222326 5.401870 4.651281 4.120822 30 H 3.088567 3.558491 2.733448 3.733197 4.850794 26 27 28 29 30 26 H 0.000000 27 H 2.519245 0.000000 28 H 3.796410 2.560844 0.000000 29 H 4.187452 4.333209 2.428678 0.000000 30 H 6.361530 7.176577 5.697946 3.439331 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7545517 0.6310663 0.5652402 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7675737676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000035 0.000278 -0.000098 Rot= 1.000000 -0.000057 0.000043 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678627015320E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.82D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.11D-04 Max=4.14D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.57D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.11D-06 Max=2.53D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.01D-07 Max=5.19D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 61 RMS=7.66D-08 Max=6.02D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=8.12D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.26D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150873 0.000042901 -0.000112682 2 6 0.000855476 -0.000124568 -0.000295571 3 6 0.000360182 -0.000041601 -0.000196510 4 6 -0.000009685 -0.000342447 0.000015847 5 6 -0.000325350 -0.000049479 -0.000152865 6 6 -0.000485759 0.000432603 0.000181679 7 1 0.000005108 -0.000046803 -0.000019338 8 1 0.000106085 0.000041525 -0.000037969 9 1 -0.000017093 -0.000017042 -0.000006855 10 1 -0.000119386 0.000013506 0.000009220 11 6 0.000221377 0.000288781 -0.000141003 12 6 0.000341914 -0.000419934 0.000534582 13 6 0.000058093 -0.000443999 0.000319207 14 6 -0.000179501 -0.000281376 0.000342675 15 6 -0.000371833 0.000257452 -0.000080593 16 6 -0.000575391 0.000503556 -0.000317889 17 1 0.000015838 0.000034162 -0.000024160 18 1 0.000086619 -0.000044197 0.000097402 19 1 0.000008809 0.000031488 -0.000024498 20 1 -0.000109905 0.000033749 -0.000015628 21 1 0.000108949 -0.000059821 -0.000032394 22 1 0.000019529 0.000036443 -0.000010766 23 1 -0.000041756 0.000104941 0.000058772 24 1 -0.000044052 -0.000009205 -0.000047616 25 1 -0.000011368 -0.000094640 0.000049675 26 1 0.000073545 0.000039485 -0.000021435 27 1 -0.000041964 0.000084594 -0.000078326 28 1 -0.000069588 0.000037190 -0.000006442 29 1 -0.000027327 -0.000034979 0.000040782 30 1 0.000017562 0.000027716 -0.000027301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855476 RMS 0.000212383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 74 Maximum DWI gradient std dev = 0.014345942 at pt 72 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.76872 # 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 2.288973 -0.466398 1.266334 2 6 0 1.783130 -1.651779 0.350386 3 6 0 1.664054 -0.954565 -0.960627 4 6 0 0.894577 0.185051 -0.876291 5 6 0 1.816094 1.347999 -0.644891 6 6 0 2.729491 0.844650 0.540107 7 1 0 1.467088 -0.215641 1.960911 8 1 0 2.505045 -2.481794 0.330999 9 1 0 2.439458 1.596311 -1.520499 10 1 0 2.804373 1.645993 1.293640 11 6 0 -2.589144 1.258851 0.507935 12 6 0 -1.072985 1.343639 0.267556 13 6 0 -0.512442 0.165021 -0.486342 14 6 0 -1.258949 -0.915354 -0.801181 15 6 0 -2.682076 -1.091625 -0.373868 16 6 0 -3.030484 -0.178405 0.810981 17 1 0 -2.874114 1.929735 1.338526 18 1 0 -0.842332 2.278879 -0.282272 19 1 0 -3.351888 -0.874817 -1.232508 20 1 0 -2.523718 -0.542935 1.724997 21 1 0 0.836777 -2.054207 0.747988 22 1 0 3.134027 -0.824863 1.875800 23 1 0 3.745579 0.689424 0.134784 24 1 0 1.283423 2.271073 -0.369624 25 1 0 -0.544412 1.419724 1.240830 26 1 0 -3.127683 1.628272 -0.386424 27 1 0 -4.114249 -0.214268 1.019534 28 1 0 -2.868817 -2.149949 -0.103996 29 1 0 -0.845964 -1.737565 -1.384540 30 1 0 2.517353 -1.018906 -1.626591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581128 0.000000 3 C 2.363934 1.489644 0.000000 4 C 2.638099 2.380800 1.377655 0.000000 5 C 2.677393 3.160749 2.329079 1.501728 0.000000 6 C 1.562148 2.676518 2.573817 2.410013 1.578568 7 H 1.104903 2.180863 3.019964 2.921992 3.058918 8 H 2.232344 1.100209 2.169789 3.341140 4.011773 9 H 3.470425 3.805399 2.724275 2.189364 1.103146 10 H 2.174529 3.578822 3.625596 3.238869 2.196224 11 C 5.229500 5.254842 5.014537 3.899415 4.554457 12 C 3.946714 4.139660 3.779095 2.553823 3.029746 13 C 3.364296 3.044754 2.493102 1.460194 2.616612 14 C 4.130850 3.335067 2.927612 2.419547 3.821398 15 C 5.271859 4.558112 4.387701 3.830767 5.124330 16 C 5.346672 5.055082 5.077372 4.287783 5.285715 17 H 5.692462 5.957649 5.848099 4.706630 5.125467 18 H 4.442949 4.769002 4.146963 2.784570 2.839940 19 H 6.183068 5.429331 5.023939 4.391205 5.656346 20 H 4.835103 4.654893 4.991939 4.356766 5.293956 21 H 2.213299 1.102551 2.193847 2.766930 3.804495 22 H 1.101846 2.199000 3.197336 3.689047 3.579408 23 H 2.176701 3.062502 2.869733 3.066737 2.182780 24 H 3.343836 4.019564 3.301350 2.181605 1.100717 25 H 3.403847 3.955310 3.919309 2.842061 3.022098 26 H 6.038163 5.951278 5.473711 4.301329 4.958457 27 H 6.412935 6.106822 6.152875 5.370470 6.354523 28 H 5.595975 4.700558 4.765467 4.495753 5.871678 29 H 4.297770 3.151105 2.663266 2.642774 4.141780 30 H 2.954054 2.201828 1.084328 2.155427 2.656640 6 7 8 9 10 6 C 0.000000 7 H 2.176364 0.000000 8 H 3.340558 2.978156 0.000000 9 H 2.212513 4.043376 4.479205 0.000000 10 H 1.102529 2.387313 4.249105 2.838135 0.000000 11 C 5.334836 4.553930 6.322538 5.432795 5.464177 12 C 3.844750 3.427941 5.238345 3.949461 4.022210 13 C 3.467798 3.170566 4.096206 3.439736 4.045105 14 C 4.561175 3.943352 4.231219 4.528144 5.240167 15 C 5.819757 4.840878 5.416238 5.896598 6.354231 16 C 5.856391 4.642400 6.014820 6.205294 6.132449 17 H 5.763269 4.882216 7.029370 6.043115 5.685748 18 H 3.935892 4.072828 5.851926 3.573409 4.022748 19 H 6.563681 5.818502 6.271410 6.303102 7.115859 20 H 5.561076 4.011148 5.566943 6.304184 5.776333 21 H 3.468278 2.291025 1.771956 4.587036 4.226186 22 H 2.176005 1.776817 2.351053 4.228399 2.559826 23 H 1.104905 3.057025 3.410871 2.295291 1.773088 24 H 2.225625 3.413045 4.957114 1.765286 2.338902 25 H 3.397082 2.690552 5.034761 4.069349 3.356835 26 H 5.981556 5.479226 7.009633 5.681568 6.165405 27 H 6.941753 5.660170 7.030705 7.258171 7.169591 28 H 6.381500 5.177399 5.401641 6.649716 6.967614 29 H 4.812066 4.342638 3.837474 4.682650 5.652085 30 H 2.865733 3.823409 2.443839 2.618527 3.963813 11 12 13 14 15 11 C 0.000000 12 C 1.537436 0.000000 13 C 2.549066 1.507219 0.000000 14 C 2.865374 2.505958 1.350409 0.000000 15 C 2.512161 2.988496 2.509805 1.496315 0.000000 16 C 1.533728 2.538450 2.853335 2.506091 1.535977 17 H 1.105067 2.175902 3.467254 3.909172 3.478187 18 H 2.171690 1.109138 2.149155 3.262815 3.841009 19 H 2.857177 3.516409 3.114559 2.137307 1.110368 20 H 2.175305 2.790685 3.071881 2.849545 2.175171 21 H 4.771887 3.927259 2.875576 2.844113 3.816733 22 H 6.242403 4.998780 4.456044 5.145158 6.241733 23 H 6.371201 4.864585 4.334921 5.338224 6.689216 24 H 4.097741 2.611282 2.770237 4.099173 5.199322 25 H 2.178060 1.110154 2.135047 3.183231 3.672020 26 H 1.107418 2.174969 2.998428 3.183429 2.756186 27 H 2.181229 3.498833 3.922312 3.458216 2.182302 28 H 3.474564 3.945658 3.325323 2.145219 1.108040 29 H 3.949512 3.503537 2.130218 1.089447 2.193172 30 H 5.985039 4.696801 3.446957 3.866844 5.348707 16 17 18 19 20 16 C 0.000000 17 H 2.178763 0.000000 18 H 3.467197 2.622408 0.000000 19 H 2.182690 3.834578 4.140848 0.000000 20 H 1.106851 2.527100 3.849523 3.089149 0.000000 21 H 4.298640 5.476425 4.759882 4.781029 3.812009 22 H 6.289113 6.631307 5.486522 7.192438 5.666772 23 H 6.864793 6.841615 4.873318 7.395294 6.584191 24 H 5.099369 4.507705 2.127564 5.668096 5.176911 25 H 2.986526 2.386874 1.773907 4.389105 2.829152 26 H 2.169633 1.769358 2.378438 2.651712 3.088205 27 H 1.104232 2.497287 4.314618 2.467633 1.770731 28 H 2.179520 4.327207 4.873699 1.769988 2.459025 29 H 3.467479 4.997756 4.164953 2.654638 3.729774 30 H 6.117735 6.823072 4.895923 5.884221 6.072239 21 22 23 24 25 21 H 0.000000 22 H 2.839121 0.000000 23 H 4.045325 2.387089 0.000000 24 H 4.489610 4.248704 2.969554 0.000000 25 H 3.770779 4.355717 4.490066 2.580570 0.000000 26 H 5.528516 7.095389 6.956639 4.457728 3.060186 27 H 5.288835 7.324174 7.960926 6.102586 3.932257 28 H 3.803481 6.458295 7.202033 6.071004 4.466988 29 H 2.734877 5.225244 5.411182 4.651185 4.117278 30 H 3.087848 3.561556 2.743970 3.731824 4.852157 26 27 28 29 30 26 H 0.000000 27 H 2.518925 0.000000 28 H 3.797595 2.561305 0.000000 29 H 4.187043 4.333785 2.429359 0.000000 30 H 6.357043 7.185233 5.710374 3.447747 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7553855 0.6306279 0.5646605 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7294570969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000032 0.000266 -0.000100 Rot= 1.000000 -0.000056 0.000044 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677476377007E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.81D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.38D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.13D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.58D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.37D-05 Max=1.95D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.52D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.25D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 59 RMS=7.66D-08 Max=5.99D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.95D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.32D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154752 0.000040320 -0.000108455 2 6 0.000762226 -0.000103368 -0.000262464 3 6 0.000311437 -0.000036640 -0.000174326 4 6 -0.000011512 -0.000303711 0.000019054 5 6 -0.000291511 -0.000044586 -0.000138960 6 6 -0.000426367 0.000383780 0.000149198 7 1 0.000008394 -0.000041625 -0.000016957 8 1 0.000092948 0.000038052 -0.000034142 9 1 -0.000016057 -0.000014828 -0.000006587 10 1 -0.000105434 0.000009726 0.000005734 11 6 0.000198141 0.000261062 -0.000155218 12 6 0.000307330 -0.000391479 0.000525260 13 6 0.000052626 -0.000393930 0.000300161 14 6 -0.000161546 -0.000243177 0.000305491 15 6 -0.000324432 0.000218297 -0.000061575 16 6 -0.000533646 0.000465215 -0.000304765 17 1 0.000011706 0.000032182 -0.000027386 18 1 0.000080142 -0.000044848 0.000099064 19 1 0.000008054 0.000022875 -0.000021234 20 1 -0.000103914 0.000034187 -0.000016445 21 1 0.000098248 -0.000051268 -0.000028130 22 1 0.000019535 0.000032674 -0.000011944 23 1 -0.000039481 0.000093930 0.000051238 24 1 -0.000039787 -0.000008846 -0.000041983 25 1 -0.000017118 -0.000091160 0.000045360 26 1 0.000071497 0.000032322 -0.000021897 27 1 -0.000036212 0.000077730 -0.000075347 28 1 -0.000058933 0.000032412 -0.000002211 29 1 -0.000024855 -0.000029429 0.000034148 30 1 0.000013768 0.000024131 -0.000024683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762226 RMS 0.000192585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.016185172 at pt 72 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 8.94409 # 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 2.291010 -0.465943 1.264962 2 6 0 1.792463 -1.652982 0.347172 3 6 0 1.667823 -0.955069 -0.962838 4 6 0 0.894313 0.181423 -0.876055 5 6 0 1.812445 1.347484 -0.646660 6 6 0 2.724208 0.849310 0.541792 7 1 0 1.467293 -0.221367 1.959610 8 1 0 2.520000 -2.478079 0.325930 9 1 0 2.437135 1.594213 -1.521778 10 1 0 2.789401 1.650267 1.296666 11 6 0 -2.586869 1.262147 0.505877 12 6 0 -1.069083 1.338582 0.274232 13 6 0 -0.511792 0.160140 -0.482572 14 6 0 -1.260810 -0.918293 -0.797491 15 6 0 -2.686029 -1.089031 -0.374562 16 6 0 -3.037162 -0.172686 0.807062 17 1 0 -2.873068 1.934884 1.334560 18 1 0 -0.829444 2.275459 -0.269014 19 1 0 -3.351526 -0.871588 -1.236473 20 1 0 -2.538106 -0.538914 1.724637 21 1 0 0.849107 -2.062445 0.744710 22 1 0 3.137859 -0.820430 1.874284 23 1 0 3.743218 0.702532 0.140772 24 1 0 1.277430 2.270487 -0.375580 25 1 0 -0.545133 1.405905 1.250698 26 1 0 -3.118275 1.633981 -0.391747 27 1 0 -4.122427 -0.202953 1.008748 28 1 0 -2.877410 -2.146234 -0.103584 29 1 0 -0.849338 -1.741912 -1.379902 30 1 0 2.519910 -1.015490 -1.630753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581123 0.000000 3 C 2.364466 1.489545 0.000000 4 C 2.637006 2.380756 1.377485 0.000000 5 C 2.678029 3.160838 2.328655 1.501761 0.000000 6 C 1.562219 2.677217 2.575974 2.409331 1.578577 7 H 1.104927 2.180646 3.019807 2.920881 3.061546 8 H 2.232243 1.100249 2.169490 3.340746 4.010174 9 H 3.468648 3.801690 2.720862 2.189344 1.103152 10 H 2.174338 3.578670 3.626441 3.235673 2.196050 11 C 5.230316 5.263241 5.017527 3.898247 4.548581 12 C 3.940568 4.140437 3.779131 2.552861 3.025116 13 C 3.361779 3.047208 2.495009 1.460279 2.615108 14 C 4.132040 3.342528 2.933527 2.420765 3.821177 15 C 5.277044 4.571196 4.395458 3.832023 5.123174 16 C 5.355846 5.072282 5.087392 4.291244 5.286105 17 H 5.695307 5.967822 5.852313 4.706868 5.120967 18 H 4.427821 4.763058 4.141744 2.779356 2.825479 19 H 6.185462 5.438670 5.027495 4.389292 5.651438 20 H 4.851493 4.678930 5.008548 4.366233 5.301778 21 H 2.213270 1.102550 2.193695 2.768369 3.806776 22 H 1.101857 2.198933 3.198186 3.688032 3.579348 23 H 2.176705 3.065370 2.876258 3.069487 2.182635 24 H 3.347652 4.022591 3.301741 2.182072 1.100754 25 H 3.398194 3.954428 3.920601 2.845072 3.026806 26 H 6.034462 5.955290 5.471386 4.294805 4.945611 27 H 6.423938 6.125863 6.162778 5.372887 6.353498 28 H 5.604361 4.717435 4.776645 4.498955 5.873307 29 H 4.299441 3.157500 2.670050 2.644504 4.143321 30 H 2.956275 2.201764 1.084350 2.155165 2.655671 6 7 8 9 10 6 C 0.000000 7 H 2.176326 0.000000 8 H 3.340631 2.978230 0.000000 9 H 2.212603 4.044377 4.472634 0.000000 10 H 1.102551 2.385472 4.249488 2.840926 0.000000 11 C 5.327219 4.555259 6.332597 5.427916 5.447959 12 C 3.834062 3.421570 5.239379 3.947729 4.003800 13 C 3.463521 3.166478 4.099469 3.439867 4.035349 14 C 4.560533 3.940794 4.241407 4.529025 5.233278 15 C 5.819582 4.842653 5.433497 5.895991 6.346423 16 C 5.857322 4.649822 6.035593 6.205912 6.124679 17 H 5.756427 4.886598 7.041077 6.039286 5.669744 18 H 3.914045 4.059052 5.845413 3.564274 3.992274 19 H 6.560355 5.818827 6.284643 6.298425 7.105457 20 H 5.569402 4.024832 5.594746 6.312089 5.775639 21 H 3.469221 2.290787 1.772009 4.585842 4.225355 22 H 2.175931 1.776780 2.350947 4.225489 2.561135 23 H 1.104872 3.056402 3.412745 2.294563 1.773150 24 H 2.225867 3.420307 4.958324 1.765229 2.338191 25 H 3.391303 2.683361 5.033445 4.076273 3.343791 26 H 5.968401 5.477101 7.015287 5.669315 6.144236 27 H 6.942746 5.670049 7.054381 7.256805 7.161752 28 H 6.384976 5.180572 5.424633 6.651812 6.963251 29 H 4.814309 4.339491 3.847629 4.685164 5.649011 30 H 2.870395 3.824832 2.442904 2.613288 3.968459 11 12 13 14 15 11 C 0.000000 12 C 1.537263 0.000000 13 C 2.548999 1.507332 0.000000 14 C 2.865575 2.505760 1.350266 0.000000 15 C 2.512577 2.988102 2.509861 1.496420 0.000000 16 C 1.533695 2.537947 2.855069 2.507179 1.535974 17 H 1.105079 2.175830 3.468041 3.909685 3.478525 18 H 2.171589 1.109180 2.149670 3.265795 3.844195 19 H 2.858900 3.518043 3.113987 2.136815 1.110432 20 H 2.175218 2.790465 3.076751 2.852464 2.175120 21 H 4.787053 3.932910 2.880651 2.852931 3.833731 22 H 6.243571 4.991979 4.453790 5.147451 6.248770 23 H 6.365254 4.855986 4.334496 5.343005 6.694063 24 H 4.089807 2.607072 2.768813 4.097436 5.195707 25 H 2.178098 1.110198 2.134775 3.179491 3.667371 26 H 1.107422 2.174852 2.995699 3.182595 2.757159 27 H 2.181132 3.498393 3.923335 3.458767 2.182182 28 H 3.474610 3.944202 3.325528 2.145400 1.108032 29 H 3.949626 3.503412 2.130010 1.089431 2.193262 30 H 5.985985 4.695902 3.448427 3.872676 5.355860 16 17 18 19 20 16 C 0.000000 17 H 2.178768 0.000000 18 H 3.467761 2.619893 0.000000 19 H 2.182504 3.836067 4.147382 0.000000 20 H 1.106853 2.526665 3.849009 3.088770 0.000000 21 H 4.321824 5.493737 4.760522 4.794637 3.841174 22 H 6.299954 6.634328 5.469712 7.196634 5.684912 23 H 6.869024 6.835134 4.852963 7.396623 6.595820 24 H 5.097395 4.501538 2.109573 5.660477 5.182853 25 H 2.983114 2.388752 1.773832 4.387349 2.824691 26 H 2.169739 1.769407 2.380191 2.654400 3.088228 27 H 1.104262 2.497478 4.314967 2.466248 1.770718 28 H 2.179378 4.327100 4.875746 1.770013 2.457844 29 H 3.468696 4.998261 4.168182 2.653107 3.733270 30 H 6.126525 6.825101 4.889054 5.886419 6.088456 21 22 23 24 25 21 H 0.000000 22 H 2.838472 0.000000 23 H 4.047927 2.385568 0.000000 24 H 4.495866 4.251688 2.967358 0.000000 25 H 3.772184 4.348546 4.485155 2.591142 0.000000 26 H 5.540327 7.092126 6.944873 4.441579 3.061161 27 H 5.314469 7.337724 7.965027 6.098584 3.929885 28 H 3.822768 6.469403 7.211649 6.069934 4.459964 29 H 2.738875 5.228442 5.420270 4.650930 4.113557 30 H 3.087155 3.564435 2.754338 3.730531 4.853905 26 27 28 29 30 26 H 0.000000 27 H 2.518736 0.000000 28 H 3.798826 2.561970 0.000000 29 H 4.185831 4.334415 2.430131 0.000000 30 H 6.351690 7.193597 5.722054 3.455786 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7563420 0.6301798 0.5640720 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6920734769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000030 0.000254 -0.000103 Rot= 1.000000 -0.000054 0.000044 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676433039033E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.80D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.10D-04 Max=4.12D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.20D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.51D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.02D-07 Max=5.31D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.65D-08 Max=5.96D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-08 Max=7.79D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.37D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158504 0.000038237 -0.000103861 2 6 0.000673238 -0.000084052 -0.000230616 3 6 0.000266162 -0.000031843 -0.000152763 4 6 -0.000013219 -0.000266909 0.000022370 5 6 -0.000259864 -0.000039309 -0.000124702 6 6 -0.000368061 0.000337406 0.000118143 7 1 0.000011346 -0.000036521 -0.000014606 8 1 0.000080591 0.000034373 -0.000030456 9 1 -0.000015203 -0.000012543 -0.000006358 10 1 -0.000091712 0.000006587 0.000002726 11 6 0.000176631 0.000234679 -0.000166085 12 6 0.000273310 -0.000363022 0.000512646 13 6 0.000047127 -0.000346769 0.000281350 14 6 -0.000144450 -0.000207881 0.000270262 15 6 -0.000281439 0.000182356 -0.000045072 16 6 -0.000493200 0.000427318 -0.000291476 17 1 0.000008293 0.000029984 -0.000030201 18 1 0.000073211 -0.000046160 0.000100166 19 1 0.000007281 0.000015251 -0.000018152 20 1 -0.000097997 0.000034377 -0.000017501 21 1 0.000087712 -0.000043281 -0.000024013 22 1 0.000019561 0.000029115 -0.000012966 23 1 -0.000036757 0.000083196 0.000043731 24 1 -0.000035861 -0.000008385 -0.000036338 25 1 -0.000022724 -0.000087225 0.000040063 26 1 0.000069386 0.000025549 -0.000021441 27 1 -0.000030518 0.000070999 -0.000072280 28 1 -0.000049320 0.000028009 0.000001418 29 1 -0.000022414 -0.000024346 0.000028092 30 1 0.000010389 0.000020811 -0.000022083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673238 RMS 0.000173869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.018528566 at pt 72 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.11945 # 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 2.293314 -0.465472 1.263511 2 6 0 1.801552 -1.654055 0.344069 3 6 0 1.671370 -0.955555 -0.964979 4 6 0 0.894006 0.177916 -0.875744 5 6 0 1.808847 1.346995 -0.648405 6 6 0 2.719196 0.853829 0.543221 7 1 0 1.468079 -0.226901 1.958479 8 1 0 2.534405 -2.474434 0.320956 9 1 0 2.434676 1.592284 -1.523117 10 1 0 2.775089 1.654327 1.299360 11 6 0 -2.584679 1.265415 0.503474 12 6 0 -1.065236 1.333362 0.281400 13 6 0 -0.511152 0.155377 -0.478674 14 6 0 -1.262646 -0.921074 -0.793897 15 6 0 -2.689808 -1.086661 -0.375130 16 6 0 -3.043988 -0.166892 0.802918 17 1 0 -2.872554 1.940252 1.329876 18 1 0 -0.816152 2.272027 -0.254551 19 1 0 -3.351161 -0.869264 -1.240317 20 1 0 -2.552965 -0.534548 1.724251 21 1 0 0.861165 -2.070187 0.741715 22 1 0 3.142064 -0.816120 1.872431 23 1 0 3.740897 0.715312 0.146221 24 1 0 1.271501 2.269849 -0.381246 25 1 0 -0.546476 1.391294 1.261280 26 1 0 -3.108412 1.639338 -0.397789 27 1 0 -4.130743 -0.191528 0.997387 28 1 0 -2.885321 -2.142711 -0.102615 29 1 0 -0.852713 -1.745864 -1.375717 30 1 0 2.522162 -1.012242 -1.634900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581118 0.000000 3 C 2.364988 1.489449 0.000000 4 C 2.635986 2.380694 1.377322 0.000000 5 C 2.678650 3.160911 2.328273 1.501786 0.000000 6 C 1.562290 2.677913 2.578077 2.408659 1.578582 7 H 1.104948 2.180434 3.019747 2.919975 3.064166 8 H 2.232144 1.100286 2.169206 3.340354 4.008668 9 H 3.466934 3.798150 2.717653 2.189335 1.103154 10 H 2.174152 3.578512 3.627246 3.232544 2.195875 11 C 5.231485 5.271407 5.020260 3.896941 4.542747 12 C 3.934489 4.140902 3.779103 2.551993 3.020774 13 C 3.359419 3.049517 2.496811 1.460357 2.613648 14 C 4.133444 3.349857 2.939202 2.421906 3.820912 15 C 5.282284 4.583830 4.402838 3.833210 5.122036 16 C 5.365453 5.089347 5.097259 4.294718 5.286605 17 H 5.698956 5.978137 5.856561 4.707182 5.116743 18 H 4.412164 4.756558 4.136395 2.774135 2.810947 19 H 6.188077 5.447626 5.030812 4.387590 5.646932 20 H 4.868622 4.703193 5.025357 4.375979 5.309906 21 H 2.213241 1.102550 2.193545 2.769697 3.808893 22 H 1.101868 2.198862 3.198949 3.687049 3.579266 23 H 2.176714 3.068241 2.882621 3.072131 2.182492 24 H 3.351314 4.025427 3.302101 2.182478 1.100806 25 H 3.392933 3.953310 3.922087 2.848534 3.032557 26 H 6.030654 5.958569 5.468226 4.287604 4.932313 27 H 6.435400 6.144749 6.172450 5.375241 6.352512 28 H 5.612281 4.733402 4.787112 4.501817 5.874619 29 H 4.301444 3.164051 2.676619 2.646116 4.144714 30 H 2.958397 2.201708 1.084368 2.154921 2.654805 6 7 8 9 10 6 C 0.000000 7 H 2.176287 0.000000 8 H 3.340792 2.978244 0.000000 9 H 2.212695 4.045398 4.466402 0.000000 10 H 1.102573 2.383638 4.249926 2.843608 0.000000 11 C 5.319969 4.557290 6.342303 5.422899 5.432476 12 C 3.823667 3.415362 5.240067 3.946227 3.985895 13 C 3.459372 3.162784 4.102528 3.439980 4.025871 14 C 4.559960 3.938821 4.251285 4.529781 5.226636 15 C 5.819467 4.844888 5.450032 5.895333 6.338930 16 C 5.858635 4.658076 6.056031 6.206520 6.117594 17 H 5.750375 4.892114 7.052842 6.035506 5.654958 18 H 3.891839 4.044731 5.838351 3.555164 3.961465 19 H 6.557385 5.819794 6.297145 6.294053 7.095732 20 H 5.578361 4.039592 5.622609 6.320236 5.775801 21 H 3.470094 2.290538 1.772057 4.584658 4.224462 22 H 2.175855 1.776741 2.350814 4.222623 2.562458 23 H 1.104838 3.055772 3.414767 2.293900 1.773207 24 H 2.226112 3.427348 4.959459 1.765202 2.337538 25 H 3.386605 2.676391 5.031887 4.084180 3.332181 26 H 5.955128 5.475319 7.020050 5.656360 6.123408 27 H 6.944113 5.680823 7.077671 7.255319 7.154641 28 H 6.388034 5.183679 5.446365 6.653599 6.958684 29 H 4.816562 4.337071 3.857731 4.687417 5.646086 30 H 2.874936 3.826254 2.442033 2.608391 3.972964 11 12 13 14 15 11 C 0.000000 12 C 1.537088 0.000000 13 C 2.548786 1.507438 0.000000 14 C 2.865602 2.505537 1.350132 0.000000 15 C 2.513018 2.987772 2.509965 1.496521 0.000000 16 C 1.533667 2.537361 2.856850 2.508344 1.535974 17 H 1.105087 2.175779 3.468839 3.910166 3.478885 18 H 2.171533 1.109224 2.150224 3.268967 3.847845 19 H 2.860971 3.520318 3.113782 2.136321 1.110495 20 H 2.175125 2.790026 3.081863 2.855766 2.175076 21 H 4.801753 3.937900 2.885435 2.861667 3.850204 22 H 6.245191 4.985281 4.451683 5.149931 6.255833 23 H 6.359493 4.847594 4.334044 5.347618 6.698722 24 H 4.081880 2.603161 2.767369 4.095628 5.192125 25 H 2.178161 1.110239 2.134520 3.175484 3.662236 26 H 1.107425 2.174739 2.992398 3.181111 2.758046 27 H 2.181042 3.497893 3.924352 3.459323 2.182054 28 H 3.474630 3.942495 3.325554 2.145540 1.108030 29 H 3.949539 3.503261 2.129805 1.089420 2.193317 30 H 5.986667 4.695050 3.449810 3.878191 5.362573 16 17 18 19 20 16 C 0.000000 17 H 2.178790 0.000000 18 H 3.468403 2.617112 0.000000 19 H 2.182314 3.837752 4.155203 0.000000 20 H 1.106855 2.526321 3.848252 3.088336 0.000000 21 H 4.344709 5.510917 4.760332 4.807739 3.870381 22 H 6.311307 6.638341 5.452355 7.200971 5.703911 23 H 6.873441 6.829293 4.832253 7.398016 6.607952 24 H 5.095429 4.495527 2.091495 5.653409 5.188863 25 H 2.979195 2.390962 1.773741 4.385700 2.819434 26 H 2.169865 1.769465 2.382282 2.657417 3.088261 27 H 1.104292 2.497613 4.315433 2.464629 1.770699 28 H 2.179227 4.326983 4.877957 1.770040 2.456439 29 H 3.470056 4.998743 4.171546 2.651226 3.737371 30 H 6.135112 6.827157 4.882226 5.888298 6.104834 21 22 23 24 25 21 H 0.000000 22 H 2.837905 0.000000 23 H 4.050491 2.384048 0.000000 24 H 4.501703 4.254559 2.965252 0.000000 25 H 3.772698 4.341832 4.481280 2.602842 0.000000 26 H 5.551269 7.088838 6.932734 4.425094 3.062279 27 H 5.339838 7.351839 7.969288 6.094526 3.927077 28 H 3.841134 6.479971 7.220594 6.068566 4.451921 29 H 2.743370 5.231934 5.429082 4.650506 4.109658 30 H 3.086495 3.567087 2.764444 3.729333 4.856066 26 27 28 29 30 26 H 0.000000 27 H 2.518679 0.000000 28 H 3.800105 2.562849 0.000000 29 H 4.183792 4.335096 2.431002 0.000000 30 H 6.345446 7.201642 5.732951 3.463403 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574344 0.6297180 0.5634715 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6552022938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000028 0.000240 -0.000106 Rot= 1.000000 -0.000053 0.000045 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675490958999E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.78D-03 Max=9.78D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.11D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.50D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.37D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.93D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.63D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=8.41D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161968 0.000036546 -0.000098903 2 6 0.000589342 -0.000066736 -0.000200255 3 6 0.000224517 -0.000027249 -0.000131964 4 6 -0.000014785 -0.000232288 0.000025880 5 6 -0.000230475 -0.000033863 -0.000110269 6 6 -0.000311357 0.000293628 0.000088766 7 1 0.000013925 -0.000031551 -0.000012331 8 1 0.000069139 0.000030577 -0.000026945 9 1 -0.000014513 -0.000010251 -0.000006166 10 1 -0.000078349 0.000004126 0.000000243 11 6 0.000156788 0.000209680 -0.000173291 12 6 0.000239898 -0.000334494 0.000496460 13 6 0.000041565 -0.000302688 0.000262896 14 6 -0.000128306 -0.000175646 0.000237306 15 6 -0.000242951 0.000149952 -0.000031230 16 6 -0.000454220 0.000390015 -0.000278064 17 1 0.000005620 0.000027540 -0.000032539 18 1 0.000065788 -0.000048081 0.000100584 19 1 0.000006568 0.000008655 -0.000015266 20 1 -0.000092232 0.000034303 -0.000018790 21 1 0.000077476 -0.000035930 -0.000020073 22 1 0.000019574 0.000025787 -0.000013803 23 1 -0.000033578 0.000072807 0.000036317 24 1 -0.000032244 -0.000007823 -0.000030756 25 1 -0.000028101 -0.000082766 0.000033797 26 1 0.000067192 0.000019249 -0.000020038 27 1 -0.000024866 0.000064418 -0.000069121 28 1 -0.000040774 0.000024059 0.000004393 29 1 -0.000020028 -0.000019752 0.000022681 30 1 0.000007419 0.000017776 -0.000019521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589342 RMS 0.000156307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.021543425 at pt 72 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 9.29481 # 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 2.295925 -0.464976 1.261978 2 6 0 1.810363 -1.654993 0.341101 3 6 0 1.674676 -0.956019 -0.967030 4 6 0 0.893652 0.174546 -0.875337 5 6 0 1.805302 1.346543 -0.650106 6 6 0 2.714528 0.858187 0.544355 7 1 0 1.469513 -0.232188 1.957537 8 1 0 2.548185 -2.470897 0.316100 9 1 0 2.432038 1.590573 -1.524518 10 1 0 2.761618 1.658162 1.301676 11 6 0 -2.582586 1.268645 0.500724 12 6 0 -1.061476 1.327980 0.289060 13 6 0 -0.510529 0.150745 -0.474641 14 6 0 -1.264455 -0.923688 -0.790407 15 6 0 -2.693413 -1.084528 -0.375582 16 6 0 -3.050972 -0.161037 0.798530 17 1 0 -2.872574 1.945823 1.324473 18 1 0 -0.802511 2.268565 -0.238876 19 1 0 -3.350802 -0.867868 -1.244049 20 1 0 -2.568316 -0.529847 1.723817 21 1 0 0.872891 -2.077375 0.739044 22 1 0 3.146689 -0.811949 1.870214 23 1 0 3.738659 0.727674 0.151013 24 1 0 1.265641 2.269156 -0.386535 25 1 0 -0.548492 1.375910 1.272556 26 1 0 -3.098106 1.644333 -0.404536 27 1 0 -4.139200 -0.180015 0.985418 28 1 0 -2.892541 -2.139397 -0.101093 29 1 0 -0.856073 -1.749402 -1.371998 30 1 0 2.524094 -1.009171 -1.639005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581115 0.000000 3 C 2.365492 1.489357 0.000000 4 C 2.635048 2.380608 1.377166 0.000000 5 C 2.679249 3.160970 2.327938 1.501803 0.000000 6 C 1.562361 2.678601 2.580102 2.408004 1.578582 7 H 1.104966 2.180233 3.019787 2.919285 3.066748 8 H 2.232048 1.100320 2.168939 3.339966 4.007278 9 H 3.465309 3.794827 2.714686 2.189338 1.103152 10 H 2.173974 3.578350 3.628004 3.229520 2.195700 11 C 5.233051 5.279312 5.022720 3.895488 4.536964 12 C 3.928537 4.141050 3.779013 2.551226 3.016752 13 C 3.357252 3.051666 2.498499 1.460427 2.612240 14 C 4.135095 3.357026 2.944611 2.422965 3.820608 15 C 5.287622 4.595983 4.409822 3.834326 5.120928 16 C 5.375544 5.106243 5.106951 4.298197 5.287224 17 H 5.703442 5.988555 5.860816 4.707552 5.112791 18 H 4.396034 4.749504 4.130933 2.768928 2.796413 19 H 6.190963 5.456179 5.033879 4.386110 5.642853 20 H 4.886548 4.727651 5.042347 4.386000 5.318354 21 H 2.213214 1.102551 2.193396 2.770886 3.810819 22 H 1.101880 2.198789 3.199614 3.686109 3.579164 23 H 2.176726 3.071085 2.888749 3.074640 2.182351 24 H 3.354782 4.028042 3.302430 2.182818 1.100872 25 H 3.388168 3.951984 3.923788 2.852454 3.039381 26 H 6.026776 5.961090 5.464218 4.279726 4.918576 27 H 6.447366 6.163441 6.181860 5.377520 6.351569 28 H 5.619771 4.748420 4.796843 4.504336 5.875621 29 H 4.303798 3.170726 2.682936 2.647600 4.145953 30 H 2.960390 2.201662 1.084383 2.154697 2.654048 6 7 8 9 10 6 C 0.000000 7 H 2.176250 0.000000 8 H 3.341044 2.978198 0.000000 9 H 2.212787 4.046433 4.460594 0.000000 10 H 1.102593 2.381830 4.250417 2.846148 0.000000 11 C 5.313172 4.560078 6.351619 5.417721 5.417912 12 C 3.813671 3.409376 5.240405 3.944954 3.968685 13 C 3.455405 3.159540 4.105363 3.440065 4.016784 14 C 4.559493 3.937505 4.260802 4.530396 5.220348 15 C 5.819472 4.847667 5.465783 5.894613 6.331896 16 C 5.860410 4.667241 6.076080 6.207099 6.111370 17 H 5.745194 4.898798 7.064620 6.031738 5.641577 18 H 3.869390 4.029899 5.830751 3.546104 3.930509 19 H 6.554836 5.821483 6.308867 6.289978 7.086834 20 H 5.588042 4.055525 5.650480 6.328618 5.777005 21 H 3.470887 2.290283 1.772103 4.583503 4.223516 22 H 2.175780 1.776701 2.350656 4.219839 2.563779 23 H 1.104806 3.055142 3.416920 2.293307 1.773258 24 H 2.226357 3.434088 4.960516 1.765208 2.336946 25 H 3.383136 2.669742 5.030123 4.093074 3.322249 26 H 5.941812 5.473925 7.023890 5.642671 6.103090 27 H 6.945934 5.692574 7.100510 7.253684 7.148441 28 H 6.390723 5.186801 5.466757 6.655070 6.954044 29 H 4.818830 4.335446 3.867713 4.689389 5.643378 30 H 2.879298 3.827657 2.441241 2.603892 3.977271 11 12 13 14 15 11 C 0.000000 12 C 1.536912 0.000000 13 C 2.548422 1.507535 0.000000 14 C 2.865451 2.505286 1.350007 0.000000 15 C 2.513487 2.987501 2.510118 1.496619 0.000000 16 C 1.533644 2.536695 2.858675 2.509582 1.535976 17 H 1.105091 2.175750 3.469636 3.910608 3.479269 18 H 2.171524 1.109270 2.150814 3.272317 3.851938 19 H 2.863402 3.523234 3.113954 2.135825 1.110557 20 H 2.175025 2.789376 3.087217 2.859456 2.175039 21 H 4.815908 3.942171 2.889880 2.870273 3.866092 22 H 6.247316 4.978754 4.449760 5.152628 6.262961 23 H 6.353982 4.839496 4.333577 5.352048 6.703203 24 H 4.073955 2.599561 2.765902 4.093746 5.188586 25 H 2.178249 1.110277 2.134284 3.171210 3.656610 26 H 1.107428 2.174630 2.988523 3.178978 2.758858 27 H 2.180961 3.497335 3.925357 3.459879 2.181918 28 H 3.474623 3.940523 3.325397 2.145639 1.108037 29 H 3.949246 3.503082 2.129603 1.089416 2.193335 30 H 5.987075 4.694254 3.451100 3.883366 5.368826 16 17 18 19 20 16 C 0.000000 17 H 2.178829 0.000000 18 H 3.469114 2.614075 0.000000 19 H 2.182118 3.839644 4.164297 0.000000 20 H 1.106858 2.526062 3.847251 3.087843 0.000000 21 H 4.367218 5.527872 4.759254 4.820285 3.899555 22 H 6.323226 6.643392 5.434519 7.205494 5.723835 23 H 6.878093 6.824170 4.811297 7.399487 6.620650 24 H 5.093463 4.489647 2.073417 5.646928 5.194924 25 H 2.974779 2.393503 1.773635 4.384151 2.813403 26 H 2.170012 1.769529 2.384715 2.660788 3.088305 27 H 1.104323 2.497696 4.316009 2.462771 1.770676 28 H 2.179066 4.326853 4.880301 1.770067 2.454805 29 H 3.471553 4.999192 4.175032 2.648989 3.742080 30 H 6.143474 6.829218 4.875471 5.889852 6.121353 21 22 23 24 25 21 H 0.000000 22 H 2.837429 0.000000 23 H 4.052987 2.382545 0.000000 24 H 4.507052 4.257283 2.963265 0.000000 25 H 3.772287 4.335698 4.478586 2.615636 0.000000 26 H 5.561269 7.085567 6.920278 4.408290 3.063530 27 H 5.364862 7.366572 7.973757 6.090403 3.923842 28 H 3.858518 6.490028 7.228863 6.066902 4.442844 29 H 2.748342 5.235729 5.437558 4.649906 4.105588 30 H 3.085879 3.569472 2.774160 3.728246 4.858661 26 27 28 29 30 26 H 0.000000 27 H 2.518749 0.000000 28 H 3.801440 2.563951 0.000000 29 H 4.180925 4.335818 2.431974 0.000000 30 H 6.338307 7.209341 5.743041 3.470557 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586769 0.6292371 0.5628553 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6184897645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000025 0.000226 -0.000110 Rot= 1.000000 -0.000051 0.000045 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.674643858825E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.77D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.37D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.09D-04 Max=4.10D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.59D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.36D-05 Max=1.94D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.10D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.03D-07 Max=5.42D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.64D-08 Max=5.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.49D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.44D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164983 0.000035122 -0.000093602 2 6 0.000511327 -0.000051475 -0.000171594 3 6 0.000186638 -0.000022911 -0.000112054 4 6 -0.000016204 -0.000200093 0.000029621 5 6 -0.000203371 -0.000028457 -0.000095846 6 6 -0.000256826 0.000252612 0.000061355 7 1 0.000016107 -0.000026775 -0.000010172 8 1 0.000058683 0.000026734 -0.000023644 9 1 -0.000013966 -0.000008017 -0.000006006 10 1 -0.000065485 0.000002347 -0.000001690 11 6 0.000138547 0.000186140 -0.000176629 12 6 0.000207167 -0.000305853 0.000476509 13 6 0.000035943 -0.000261856 0.000244890 14 6 -0.000113235 -0.000146606 0.000206894 15 6 -0.000208958 0.000121323 -0.000020185 16 6 -0.000416852 0.000353454 -0.000264492 17 1 0.000003674 0.000024848 -0.000034330 18 1 0.000057889 -0.000050479 0.000100176 19 1 0.000005967 0.000003125 -0.000012556 20 1 -0.000086618 0.000033964 -0.000020317 21 1 0.000067686 -0.000029288 -0.000016345 22 1 0.000019533 0.000022706 -0.000014438 23 1 -0.000029970 0.000062844 0.000029076 24 1 -0.000028905 -0.000007171 -0.000025315 25 1 -0.000033120 -0.000077737 0.000026654 26 1 0.000064852 0.000013467 -0.000017694 27 1 -0.000019293 0.000058017 -0.000065875 28 1 -0.000033313 0.000020629 0.000006665 29 1 -0.000017720 -0.000015660 0.000017969 30 1 0.000004840 0.000015044 -0.000017026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511327 RMS 0.000139951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.025409342 at pt 96 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.47016 # 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 2.298886 -0.464450 1.260360 2 6 0 1.818865 -1.655791 0.338294 3 6 0 1.677724 -0.956456 -0.968968 4 6 0 0.893243 0.171329 -0.874811 5 6 0 1.801816 1.346138 -0.651738 6 6 0 2.710283 0.862359 0.545152 7 1 0 1.471662 -0.237174 1.956801 8 1 0 2.561273 -2.467506 0.311384 9 1 0 2.429172 1.589131 -1.525985 10 1 0 2.749184 1.661766 1.303566 11 6 0 -2.580607 1.271825 0.497636 12 6 0 -1.057840 1.322442 0.297195 13 6 0 -0.509934 0.146253 -0.470468 14 6 0 -1.266235 -0.926130 -0.787029 15 6 0 -2.696850 -1.082636 -0.375937 16 6 0 -3.058123 -0.155139 0.793880 17 1 0 -2.873125 1.951569 1.318372 18 1 0 -0.788602 2.265049 -0.222019 19 1 0 -3.350454 -0.867398 -1.247688 20 1 0 -2.584175 -0.524835 1.723308 21 1 0 0.884235 -2.083957 0.736746 22 1 0 3.151782 -0.807930 1.867612 23 1 0 3.736555 0.739518 0.155020 24 1 0 1.259859 2.268406 -0.391351 25 1 0 -0.551225 1.359804 1.284480 26 1 0 -3.087387 1.648964 -0.411949 27 1 0 -4.147803 -0.168442 0.972813 28 1 0 -2.899077 -2.136299 -0.099040 29 1 0 -0.859398 -1.752520 -1.368748 30 1 0 2.525694 -1.006281 -1.643041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581114 0.000000 3 C 2.365970 1.489269 0.000000 4 C 2.634199 2.380498 1.377017 0.000000 5 C 2.679818 3.161018 2.327655 1.501813 0.000000 6 C 1.562431 2.679272 2.582020 2.407375 1.578575 7 H 1.104982 2.180044 3.019926 2.918813 3.069259 8 H 2.231958 1.100352 2.168693 3.339586 4.006028 9 H 3.463797 3.791772 2.712003 2.189353 1.103145 10 H 2.173804 3.578188 3.628708 3.226646 2.195527 11 C 5.235060 5.286936 5.024893 3.893885 4.531249 12 C 3.922790 4.140893 3.778869 2.550565 3.013083 13 C 3.355323 3.053648 2.500063 1.460488 2.610894 14 C 4.137033 3.364015 2.949731 2.423936 3.820268 15 C 5.293109 4.607637 4.416390 3.835371 5.119864 16 C 5.386170 5.122941 5.116442 4.301674 5.287972 17 H 5.708784 5.999031 5.865046 4.707954 5.109105 18 H 4.379520 4.741922 4.125384 2.763766 2.781963 19 H 6.194167 5.464317 5.036684 4.384855 5.639218 20 H 4.905329 4.752272 5.059489 4.396283 5.327128 21 H 2.213191 1.102553 2.193249 2.771915 3.812531 22 H 1.101891 2.198715 3.200170 3.685218 3.579042 23 H 2.176742 3.073862 2.894557 3.076981 2.182215 24 H 3.358010 4.030409 3.302725 2.183088 1.100953 25 H 3.384024 3.950495 3.925723 2.856834 3.047282 26 H 6.022879 5.962850 5.459374 4.271189 4.904437 27 H 6.459884 6.181905 6.190980 5.379712 6.350676 28 H 5.626889 4.762471 4.805821 4.506513 5.876329 29 H 4.306518 3.177490 2.688965 2.648947 4.147029 30 H 2.962222 2.201626 1.084394 2.154493 2.653405 6 7 8 9 10 6 C 0.000000 7 H 2.176214 0.000000 8 H 3.341385 2.978092 0.000000 9 H 2.212879 4.047470 4.455298 0.000000 10 H 1.102612 2.380074 4.250955 2.848515 0.000000 11 C 5.306924 4.563675 6.360521 5.412357 5.404466 12 C 3.804197 3.403685 5.240409 3.943902 3.952386 13 C 3.451679 3.156798 4.107961 3.440110 4.008219 14 C 4.559177 3.936920 4.269914 4.530853 5.214535 15 C 5.819665 4.851079 5.480706 5.893814 6.325485 16 C 5.862736 4.677399 6.095691 6.207628 6.106204 17 H 5.740966 4.906665 7.076364 6.027942 5.629793 18 H 3.846854 4.014619 5.822650 3.537125 3.899652 19 H 6.552775 5.823978 6.319776 6.286180 7.078922 20 H 5.598539 4.072723 5.678304 6.337223 5.779457 21 H 3.471590 2.290024 1.772145 4.582397 4.222529 22 H 2.175704 1.776660 2.350475 4.217176 2.565079 23 H 1.104775 3.054518 3.419172 2.292787 1.773302 24 H 2.226598 3.440438 4.961490 1.765248 2.336417 25 H 3.381049 2.663536 5.028206 4.102935 3.314249 26 H 5.928555 5.472971 7.026798 5.628239 6.083478 27 H 6.948294 5.705378 7.122842 7.251872 7.143352 28 H 6.393110 5.190040 5.485761 6.656218 6.949493 29 H 4.821124 4.334673 3.877505 4.691061 5.640964 30 H 2.883414 3.829017 2.440537 2.599843 3.981320 11 12 13 14 15 11 C 0.000000 12 C 1.536736 0.000000 13 C 2.547906 1.507623 0.000000 14 C 2.865126 2.505004 1.349892 0.000000 15 C 2.513987 2.987282 2.510320 1.496713 0.000000 16 C 1.533626 2.535955 2.860538 2.510888 1.535982 17 H 1.105091 2.175744 3.470416 3.911005 3.479678 18 H 2.171562 1.109316 2.151436 3.275820 3.856436 19 H 2.866198 3.526774 3.114500 2.135327 1.110618 20 H 2.174919 2.788535 3.092813 2.863528 2.175010 21 H 4.829450 3.945683 2.893944 2.878711 3.881350 22 H 6.250000 4.972486 4.448061 5.155576 6.270205 23 H 6.348801 4.831795 4.333113 5.356281 6.707523 24 H 4.066036 2.596281 2.764409 4.091793 5.185100 25 H 2.178361 1.110309 2.134070 3.166683 3.650507 26 H 1.107431 2.174525 2.984096 3.176223 2.759611 27 H 2.180886 3.496722 3.926345 3.460429 2.181775 28 H 3.474587 3.938279 3.325058 2.145696 1.108050 29 H 3.948748 3.502875 2.129406 1.089419 2.193318 30 H 5.987201 4.693526 3.452289 3.888175 5.374602 16 17 18 19 20 16 C 0.000000 17 H 2.178884 0.000000 18 H 3.469883 2.610807 0.000000 19 H 2.181918 3.841754 4.174602 0.000000 20 H 1.106860 2.525874 3.846015 3.087288 0.000000 21 H 4.389281 5.544503 4.757254 4.832244 3.928617 22 H 6.335768 6.649512 5.416307 7.210249 5.744751 23 H 6.883037 6.819848 4.790245 7.401044 6.633983 24 H 5.091493 4.483871 2.055450 5.641060 5.201016 25 H 2.969895 2.396363 1.773515 4.382691 2.806655 26 H 2.170177 1.769601 2.387477 2.664534 3.088357 27 H 1.104354 2.497731 4.316681 2.460676 1.770647 28 H 2.178898 4.326707 4.882735 1.770097 2.452944 29 H 3.473179 4.999598 4.178619 2.646404 3.747382 30 H 6.151588 6.831259 4.868825 5.891070 6.137985 21 22 23 24 25 21 H 0.000000 22 H 2.837053 0.000000 23 H 4.055384 2.381077 0.000000 24 H 4.511847 4.259828 2.961426 0.000000 25 H 3.770948 4.330286 4.477219 2.629448 0.000000 26 H 5.570277 7.082369 6.907585 4.391204 3.064898 27 H 5.389465 7.381974 7.978488 6.086212 3.920209 28 H 3.874885 6.499629 7.236469 6.064951 4.432750 29 H 2.753764 5.239832 5.445632 4.649129 4.101359 30 H 3.085313 3.571556 2.783347 3.727284 4.861704 26 27 28 29 30 26 H 0.000000 27 H 2.518932 0.000000 28 H 3.802840 2.565277 0.000000 29 H 4.177259 4.336567 2.433050 0.000000 30 H 6.330292 7.216663 5.752306 3.477206 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7600839 0.6287301 0.5622179 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5814203978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000022 0.000211 -0.000115 Rot= 1.000000 -0.000049 0.000044 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673885378968E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.75D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.27D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.09D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.49D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.47D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=7.63D-08 Max=5.88D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167370 0.000033824 -0.000087985 2 6 0.000439858 -0.000038314 -0.000144838 3 6 0.000152612 -0.000018878 -0.000093122 4 6 -0.000017478 -0.000170541 0.000033565 5 6 -0.000178532 -0.000023302 -0.000081624 6 6 -0.000205095 0.000214514 0.000036198 7 1 0.000017880 -0.000022257 -0.000008175 8 1 0.000049288 0.000022944 -0.000020582 9 1 -0.000013540 -0.000005910 -0.000005851 10 1 -0.000053274 0.000001226 -0.000003074 11 6 0.000121772 0.000164088 -0.000176008 12 6 0.000175268 -0.000277097 0.000452697 13 6 0.000030262 -0.000224407 0.000227359 14 6 -0.000099344 -0.000120826 0.000179222 15 6 -0.000179382 0.000096634 -0.000011982 16 6 -0.000381145 0.000317782 -0.000250684 17 1 0.000002411 0.000021930 -0.000035502 18 1 0.000049575 -0.000053148 0.000098796 19 1 0.000005524 -0.000001322 -0.000010015 20 1 -0.000081151 0.000033356 -0.000022056 21 1 0.000058486 -0.000023391 -0.000012868 22 1 0.000019399 0.000019879 -0.000014862 23 1 -0.000026006 0.000053396 0.000022113 24 1 -0.000025807 -0.000006455 -0.000020103 25 1 -0.000037617 -0.000072114 0.000018819 26 1 0.000062297 0.000008264 -0.000014485 27 1 -0.000013822 0.000051819 -0.000062526 28 1 -0.000026928 0.000017758 0.000008206 29 1 -0.000015516 -0.000012080 0.000013989 30 1 0.000002636 0.000012627 -0.000014623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452697 RMS 0.000124825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.030291918 at pt 96 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17535 NET REACTION COORDINATE UP TO THIS POINT = 9.64551 # 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 2.302244 -0.463886 1.258657 2 6 0 1.827039 -1.656450 0.335673 3 6 0 1.680497 -0.956863 -0.970765 4 6 0 0.892773 0.168279 -0.874137 5 6 0 1.798392 1.345789 -0.653273 6 6 0 2.706547 0.866321 0.545569 7 1 0 1.474594 -0.241800 1.956285 8 1 0 2.573621 -2.464297 0.306829 9 1 0 2.426025 1.588005 -1.527523 10 1 0 2.737996 1.665131 1.304981 11 6 0 -2.578762 1.274943 0.494231 12 6 0 -1.054374 1.316762 0.305772 13 6 0 -0.509379 0.141912 -0.466151 14 6 0 -1.267984 -0.928399 -0.783765 15 6 0 -2.700130 -1.080983 -0.376224 16 6 0 -3.065450 -0.149221 0.788950 17 1 0 -2.874189 1.957450 1.311621 18 1 0 -0.774536 2.261458 -0.204057 19 1 0 -3.350117 -0.867824 -1.251260 20 1 0 -2.600551 -0.519546 1.722692 21 1 0 0.895158 -2.089889 0.734870 22 1 0 3.157394 -0.804079 1.864609 23 1 0 3.734641 0.750739 0.158108 24 1 0 1.254164 2.267594 -0.395595 25 1 0 -0.554710 1.343061 1.296979 26 1 0 -3.076308 1.653243 -0.419961 27 1 0 -4.156551 -0.156847 0.959552 28 1 0 -2.904960 -2.133419 -0.096507 29 1 0 -0.862668 -1.755219 -1.365949 30 1 0 2.526951 -1.003570 -1.646978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581116 0.000000 3 C 2.366415 1.489187 0.000000 4 C 2.633449 2.380363 1.376877 0.000000 5 C 2.680349 3.161056 2.327425 1.501817 0.000000 6 C 1.562500 2.679919 2.583805 2.406783 1.578563 7 H 1.104994 2.179871 3.020154 2.918556 3.071657 8 H 2.231875 1.100379 2.168473 3.339220 4.004939 9 H 3.462424 3.789033 2.709639 2.189382 1.103134 10 H 2.173647 3.578031 3.629349 3.223968 2.195358 11 C 5.237566 5.294269 5.026774 3.892132 4.525623 12 C 3.917344 4.140462 3.778682 2.550016 3.009798 13 C 3.353681 3.055466 2.501499 1.460540 2.609624 14 C 4.139298 3.370810 2.954542 2.424818 3.819897 15 C 5.298811 4.618790 4.422531 3.836343 5.118855 16 C 5.397387 5.139421 5.125709 4.305136 5.288858 17 H 5.714992 6.009516 5.869213 4.708362 5.105678 18 H 4.362753 4.733868 4.119783 2.758682 2.767707 19 H 6.197745 5.472040 5.039215 4.383817 5.636028 20 H 4.925021 4.777021 5.076744 4.406806 5.336233 21 H 2.213173 1.102556 2.193103 2.772767 3.814009 22 H 1.101903 2.198643 3.200612 3.684389 3.578904 23 H 2.176760 3.076530 2.899959 3.079124 2.182083 24 H 3.360954 4.032501 3.302984 2.183284 1.101048 25 H 3.380638 3.948912 3.927908 2.861655 3.056236 26 H 6.019038 5.963879 5.453736 4.262042 4.889955 27 H 6.473004 6.200112 6.199781 5.381803 6.349840 28 H 5.633719 4.775572 4.814045 4.508359 5.876768 29 H 4.309614 3.184305 2.694668 2.650151 4.147939 30 H 2.963860 2.201598 1.084403 2.154310 2.652873 6 7 8 9 10 6 C 0.000000 7 H 2.176180 0.000000 8 H 3.341808 2.977929 0.000000 9 H 2.212969 4.048496 4.450594 0.000000 10 H 1.102630 2.378396 4.251530 2.850676 0.000000 11 C 5.301330 4.568129 6.368995 5.406791 5.392354 12 C 3.795382 3.398380 5.240111 3.943060 3.937239 13 C 3.448264 3.154612 4.110318 3.440100 4.000319 14 C 4.559062 3.937134 4.278587 4.531133 5.209331 15 C 5.820125 4.855219 5.494777 5.892915 6.319875 16 C 5.865706 4.688629 6.114830 6.208083 6.102307 17 H 5.737771 4.915710 7.088024 6.024076 5.619797 18 H 3.824433 3.998995 5.814114 3.528270 3.869197 19 H 6.551262 5.827357 6.329853 6.282614 7.072154 20 H 5.609950 4.091274 5.706031 6.346033 5.783372 21 H 3.472196 2.289768 1.772185 4.581362 4.221523 22 H 2.175630 1.776620 2.350276 4.214680 2.566335 23 H 1.104746 3.053913 3.421483 2.292344 1.773340 24 H 2.226831 3.446301 4.962375 1.765322 2.335954 25 H 3.380487 2.657920 5.026214 4.113707 3.308430 26 H 5.915480 5.472517 7.028802 5.613075 6.064792 27 H 6.951286 5.719309 7.144620 7.249852 7.139588 28 H 6.395289 5.193522 5.503364 6.657041 6.945222 29 H 4.823451 4.334798 3.887038 4.692415 5.638923 30 H 2.887215 3.830307 2.439931 2.596289 3.985043 11 12 13 14 15 11 C 0.000000 12 C 1.536563 0.000000 13 C 2.547242 1.507700 0.000000 14 C 2.864634 2.504689 1.349787 0.000000 15 C 2.514520 2.987108 2.510568 1.496802 0.000000 16 C 1.533613 2.535152 2.862436 2.512257 1.535990 17 H 1.105087 2.175761 3.471164 3.911349 3.480113 18 H 2.171647 1.109363 2.152087 3.279441 3.861277 19 H 2.869352 3.530893 3.115406 2.134830 1.110679 20 H 2.174806 2.787535 3.098639 2.867965 2.174988 21 H 4.842326 3.948426 2.897604 2.886952 3.895962 22 H 6.253300 4.966581 4.446636 5.158809 6.277627 23 H 6.344039 4.824609 4.332675 5.360306 6.711706 24 H 4.058136 2.593327 2.762895 4.089777 5.181678 25 H 2.178493 1.110336 2.133880 3.161927 3.643957 26 H 1.107434 2.174425 2.979158 3.172895 2.760328 27 H 2.180817 3.496063 3.927309 3.460963 2.181624 28 H 3.474524 3.935766 3.324542 2.145714 1.108070 29 H 3.948054 3.502638 2.129215 1.089427 2.193267 30 H 5.987045 4.692874 3.453372 3.892598 5.379888 16 17 18 19 20 16 C 0.000000 17 H 2.178951 0.000000 18 H 3.470695 2.607344 0.000000 19 H 2.181715 3.844091 4.186007 0.000000 20 H 1.106863 2.525740 3.844565 3.086670 0.000000 21 H 4.410842 5.560716 4.754333 4.843605 3.957493 22 H 6.348990 6.656713 5.397867 7.215290 5.766718 23 H 6.888333 6.816405 4.769289 7.402693 6.648023 24 H 5.089519 4.478177 2.037731 5.635815 5.207122 25 H 2.964594 2.399515 1.773383 4.381306 2.799286 26 H 2.170359 1.769680 2.390542 2.668672 3.088416 27 H 1.104385 2.497730 4.317431 2.458356 1.770613 28 H 2.178723 4.326544 4.885204 1.770127 2.450865 29 H 3.474920 4.999950 4.182279 2.643487 3.753242 30 H 6.159432 6.833246 4.862329 5.891939 6.154692 21 22 23 24 25 21 H 0.000000 22 H 2.836783 0.000000 23 H 4.057646 2.379668 0.000000 24 H 4.516027 4.262158 2.959765 0.000000 25 H 3.768717 4.325752 4.477321 2.644162 0.000000 26 H 5.578280 7.079317 6.894759 4.373900 3.066358 27 H 5.413585 7.398097 7.983542 6.081955 3.916228 28 H 3.890241 6.508861 7.243445 6.062729 4.421696 29 H 2.759601 5.244242 5.453240 4.648182 4.096995 30 H 3.084808 3.573304 2.791854 3.726454 4.865202 26 27 28 29 30 26 H 0.000000 27 H 2.519207 0.000000 28 H 3.804313 2.566824 0.000000 29 H 4.172854 4.337328 2.434229 0.000000 30 H 6.321451 7.223582 5.760744 3.483313 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616699 0.6281887 0.5615527 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5432918504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000019 0.000196 -0.000122 Rot= 1.000000 -0.000048 0.000044 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673209242086E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.73D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.36D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.08D-04 Max=4.08D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.93D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.04D-07 Max=5.51D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.62D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.29D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168930 0.000032501 -0.000082091 2 6 0.000375390 -0.000027241 -0.000120154 3 6 0.000122462 -0.000015207 -0.000075277 4 6 -0.000018577 -0.000143795 0.000037639 5 6 -0.000155894 -0.000018583 -0.000067795 6 6 -0.000156817 0.000179487 0.000013592 7 1 0.000019247 -0.000018067 -0.000006381 8 1 0.000040979 0.000019302 -0.000017778 9 1 -0.000013214 -0.000003995 -0.000005666 10 1 -0.000041880 0.000000695 -0.000003948 11 6 0.000106292 0.000143511 -0.000171501 12 6 0.000144429 -0.000248306 0.000425078 13 6 0.000024540 -0.000190423 0.000210269 14 6 -0.000086726 -0.000098283 0.000154370 15 6 -0.000154036 0.000075931 -0.000006554 16 6 -0.000347050 0.000283150 -0.000236501 17 1 0.000001743 0.000018848 -0.000035986 18 1 0.000040974 -0.000055799 0.000096307 19 1 0.000005259 -0.000004694 -0.000007646 20 1 -0.000075804 0.000032482 -0.000023962 21 1 0.000050014 -0.000018252 -0.000009678 22 1 0.000019134 0.000017305 -0.000015076 23 1 -0.000021808 0.000044560 0.000015552 24 1 -0.000022906 -0.000005712 -0.000015210 25 1 -0.000041403 -0.000065913 0.000010573 26 1 0.000059453 0.000003690 -0.000010567 27 1 -0.000008481 0.000045848 -0.000059040 28 1 -0.000021591 0.000015448 0.000009016 29 1 -0.000013438 -0.000009011 0.000010743 30 1 0.000000780 0.000010524 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425078 RMS 0.000110916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 41 Maximum DWI gradient std dev = 0.036324811 at pt 96 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.82085 # 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 2.306051 -0.463281 1.256870 2 6 0 1.834875 -1.656971 0.333265 3 6 0 1.682983 -0.957234 -0.972393 4 6 0 0.892235 0.165406 -0.873280 5 6 0 1.795033 1.345502 -0.654683 6 6 0 2.703409 0.870047 0.545565 7 1 0 1.478377 -0.246012 1.955999 8 1 0 2.585198 -2.461305 0.302450 9 1 0 2.422543 1.587234 -1.529134 10 1 0 2.728267 1.668256 1.305877 11 6 0 -2.577074 1.277986 0.490545 12 6 0 -1.051128 1.310966 0.314741 13 6 0 -0.508879 0.137729 -0.461686 14 6 0 -1.269702 -0.930495 -0.780614 15 6 0 -2.703272 -1.079557 -0.376478 16 6 0 -3.072962 -0.143310 0.783726 17 1 0 -2.875738 1.963410 1.304298 18 1 0 -0.760455 2.257772 -0.185116 19 1 0 -3.349788 -0.869084 -1.254803 20 1 0 -2.617448 -0.514031 1.721930 21 1 0 0.905637 -2.095143 0.733467 22 1 0 3.163578 -0.800406 1.861195 23 1 0 3.732978 0.761233 0.160141 24 1 0 1.248571 2.266716 -0.399166 25 1 0 -0.558964 1.325809 1.309953 26 1 0 -3.064947 1.657195 -0.428473 27 1 0 -4.165445 -0.145271 0.945625 28 1 0 -2.910242 -2.130750 -0.093573 29 1 0 -0.865860 -1.757513 -1.363567 30 1 0 2.527855 -1.001031 -1.650785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581123 0.000000 3 C 2.366815 1.489109 0.000000 4 C 2.632805 2.380206 1.376745 0.000000 5 C 2.680833 3.161087 2.327249 1.501817 0.000000 6 C 1.562565 2.680531 2.585426 2.406241 1.578544 7 H 1.105003 2.179716 3.020461 2.918501 3.073898 8 H 2.231802 1.100403 2.168282 3.338873 4.004028 9 H 3.461214 3.786655 2.707624 2.189425 1.103118 10 H 2.173503 3.577884 3.629922 3.221536 2.195197 11 C 5.240627 5.301321 5.028367 3.890239 4.520113 12 C 3.912315 4.139808 3.778467 2.549581 3.006927 13 C 3.352384 3.057136 2.502803 1.460581 2.608443 14 C 4.141936 3.377409 2.959027 2.425605 3.819505 15 C 5.304803 4.629462 4.428239 3.837241 5.117915 16 C 5.409254 5.155672 5.134728 4.308568 5.289892 17 H 5.722063 6.019962 5.873280 4.708745 5.102501 18 H 4.345907 4.725428 4.114178 2.753716 2.753770 19 H 6.201749 5.479367 5.041459 4.382978 5.633269 20 H 4.945674 4.801862 5.094066 4.417536 5.345665 21 H 2.213161 1.102561 2.192957 2.773427 3.815235 22 H 1.101914 2.198574 3.200934 3.683632 3.578753 23 H 2.176779 3.079039 2.904866 3.081037 2.181958 24 H 3.363570 4.034295 3.303205 2.183407 1.101157 25 H 3.378160 3.947323 3.930358 2.866883 3.066184 26 H 6.015348 5.964243 5.447378 4.252361 4.875216 27 H 6.486776 6.218044 6.208235 5.383778 6.349070 28 H 5.640378 4.787775 4.821533 4.509890 5.876971 29 H 4.313090 3.191131 2.700012 2.651207 4.148683 30 H 2.965271 2.201575 1.084409 2.154145 2.652445 6 7 8 9 10 6 C 0.000000 7 H 2.176147 0.000000 8 H 3.342303 2.977717 0.000000 9 H 2.213057 4.049493 4.446552 0.000000 10 H 1.102646 2.376827 4.252130 2.852599 0.000000 11 C 5.296503 4.573490 6.377047 5.401009 5.381795 12 C 3.787380 3.393569 5.239566 3.942409 3.923498 13 C 3.445235 3.153038 4.112444 3.440022 3.993233 14 C 4.559201 3.938211 4.286801 4.531216 5.204873 15 C 5.820938 4.860189 5.508001 5.891890 6.315252 16 C 5.869419 4.701006 6.133473 6.208436 6.099891 17 H 5.735678 4.925909 7.099550 6.020102 5.611772 18 H 3.802372 3.983174 5.805239 3.519586 3.839501 19 H 6.550352 5.831694 6.339106 6.279217 7.066678 20 H 5.622368 4.111253 5.733613 6.355017 5.788967 21 H 3.472700 2.289520 1.772223 4.580422 4.220521 22 H 2.175557 1.776582 2.350063 4.212397 2.567521 23 H 1.104719 3.053338 3.423800 2.291980 1.773371 24 H 2.227051 3.451582 4.963167 1.765428 2.335557 25 H 3.381581 2.653065 5.024246 4.125305 3.305022 26 H 5.902736 5.472632 7.029966 5.597222 6.047266 27 H 6.955004 5.734434 7.165812 7.247592 7.137361 28 H 6.397372 5.197400 5.519598 6.657540 6.941447 29 H 4.825820 4.335851 3.896246 4.693436 5.637337 30 H 2.890624 3.831495 2.439430 2.593262 3.988372 11 12 13 14 15 11 C 0.000000 12 C 1.536393 0.000000 13 C 2.546440 1.507766 0.000000 14 C 2.863992 2.504341 1.349692 0.000000 15 C 2.515088 2.986966 2.510857 1.496886 0.000000 16 C 1.533605 2.534300 2.864359 2.513675 1.536002 17 H 1.105079 2.175800 3.471862 3.911635 3.480575 18 H 2.171774 1.109409 2.152758 3.283138 3.866384 19 H 2.872845 3.535524 3.116644 2.134335 1.110737 20 H 2.174687 2.786422 3.104678 2.872731 2.174972 21 H 4.854511 3.950423 2.900855 2.894986 3.909938 22 H 6.257274 4.961165 4.445539 5.162369 6.285303 23 H 6.339792 4.818069 4.332296 5.364119 6.715786 24 H 4.050275 2.590702 2.761364 4.087708 5.178332 25 H 2.178643 1.110357 2.133717 3.156980 3.637017 26 H 1.107435 2.174329 2.973779 3.169076 2.761037 27 H 2.180753 3.495370 3.928242 3.461474 2.181467 28 H 3.474432 3.932993 3.323860 2.145695 1.108097 29 H 3.947181 3.502372 2.129029 1.089441 2.193183 30 H 5.986611 4.692307 3.454343 3.896616 5.384674 16 17 18 19 20 16 C 0.000000 17 H 2.179027 0.000000 18 H 3.471532 2.603732 0.000000 19 H 2.181509 3.846653 4.198346 0.000000 20 H 1.106866 2.525637 3.842933 3.085988 0.000000 21 H 4.431864 5.576422 4.750529 4.854388 3.986113 22 H 6.362951 6.664994 5.379393 7.220672 5.789790 23 H 6.894047 6.813916 4.748660 7.404430 6.662837 24 H 5.087544 4.472550 2.020416 5.631187 5.213223 25 H 2.958954 2.402917 1.773241 4.379981 2.791431 26 H 2.170555 1.769763 2.393867 2.673208 3.088479 27 H 1.104416 2.497704 4.318234 2.455827 1.770573 28 H 2.178543 4.326358 4.887647 1.770157 2.448583 29 H 3.476754 5.000238 4.185974 2.640272 3.759601 30 H 6.166983 6.835147 4.856024 5.892444 6.171427 21 22 23 24 25 21 H 0.000000 22 H 2.836620 0.000000 23 H 4.059735 2.378343 0.000000 24 H 4.519544 4.264238 2.958308 0.000000 25 H 3.765674 4.322265 4.479016 2.659619 0.000000 26 H 5.585309 7.076504 6.881933 4.356468 3.067881 27 H 5.437176 7.414988 7.988982 6.077640 3.911971 28 H 3.904637 6.517839 7.249849 6.060266 4.409784 29 H 2.765817 5.248954 5.460319 4.647076 4.092526 30 H 3.084369 3.574689 2.799527 3.725761 4.869148 26 27 28 29 30 26 H 0.000000 27 H 2.519548 0.000000 28 H 3.805866 2.568578 0.000000 29 H 4.167807 4.338082 2.435506 0.000000 30 H 6.311866 7.230072 5.768368 3.488848 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7634489 0.6276026 0.5608515 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5032051295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000015 0.000180 -0.000130 Rot= 1.000000 -0.000046 0.000042 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672609397088E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.71D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.19D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.35D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.48D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.55D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.83D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.31D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.46D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169433 0.000031020 -0.000075966 2 6 0.000318112 -0.000018179 -0.000097677 3 6 0.000096133 -0.000011963 -0.000058629 4 6 -0.000019412 -0.000119959 0.000041700 5 6 -0.000135352 -0.000014442 -0.000054546 6 6 -0.000112646 0.000147659 -0.000006185 7 1 0.000020227 -0.000014264 -0.000004825 8 1 0.000033739 0.000015902 -0.000015243 9 1 -0.000012965 -0.000002333 -0.000005395 10 1 -0.000031461 0.000000645 -0.000004390 11 6 0.000091909 0.000124370 -0.000163385 12 6 0.000114955 -0.000219641 0.000393890 13 6 0.000018798 -0.000159919 0.000193530 14 6 -0.000075431 -0.000078864 0.000132328 15 6 -0.000132620 0.000059127 -0.000003690 16 6 -0.000314471 0.000249711 -0.000221771 17 1 0.000001554 0.000015698 -0.000035728 18 1 0.000032285 -0.000058089 0.000092612 19 1 0.000005168 -0.000007034 -0.000005464 20 1 -0.000070523 0.000031347 -0.000025961 21 1 0.000042379 -0.000013858 -0.000006816 22 1 0.000018702 0.000014982 -0.000015091 23 1 -0.000017556 0.000036428 0.000009527 24 1 -0.000020147 -0.000004989 -0.000010726 25 1 -0.000044284 -0.000059203 0.000002284 26 1 0.000056243 -0.000000205 -0.000006166 27 1 -0.000003263 0.000040122 -0.000055367 28 1 -0.000017246 0.000013650 0.000009129 29 1 -0.000011500 -0.000006450 0.000008175 30 1 -0.000000759 0.000008731 -0.000010154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393890 RMS 0.000098183 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.043580081 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 9.99618 # 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 2.310360 -0.462630 1.254999 2 6 0 1.842380 -1.657361 0.331095 3 6 0 1.685170 -0.957570 -0.973820 4 6 0 0.891619 0.162716 -0.872202 5 6 0 1.791742 1.345278 -0.655935 6 6 0 2.700956 0.873514 0.545101 7 1 0 1.483077 -0.249765 1.955952 8 1 0 2.595995 -2.458557 0.298257 9 1 0 2.418671 1.586852 -1.530822 10 1 0 2.720199 1.671139 1.306209 11 6 0 -2.575571 1.280940 0.486622 12 6 0 -1.048161 1.305088 0.324030 13 6 0 -0.508455 0.133711 -0.457071 14 6 0 -1.271394 -0.932423 -0.777572 15 6 0 -2.706298 -1.078340 -0.376747 16 6 0 -3.080663 -0.137438 0.778200 17 1 0 -2.877738 1.969383 1.296508 18 1 0 -0.746522 2.253979 -0.165367 19 1 0 -3.349460 -0.871080 -1.258365 20 1 0 -2.634847 -0.508351 1.720979 21 1 0 0.915671 -2.099702 0.732589 22 1 0 3.170387 -0.796921 1.857362 23 1 0 3.731628 0.770903 0.160992 24 1 0 1.243097 2.265767 -0.401966 25 1 0 -0.563990 1.308209 1.323276 26 1 0 -3.053407 1.660854 -0.437365 27 1 0 -4.174477 -0.133767 0.931044 28 1 0 -2.915003 -2.128276 -0.090344 29 1 0 -0.868952 -1.759427 -1.361550 30 1 0 2.528399 -0.998652 -1.654433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581134 0.000000 3 C 2.367163 1.489036 0.000000 4 C 2.632274 2.380032 1.376622 0.000000 5 C 2.681261 3.161112 2.327126 1.501814 0.000000 6 C 1.562627 2.681097 2.586854 2.405761 1.578518 7 H 1.105009 2.179584 3.020826 2.918633 3.075937 8 H 2.231741 1.100422 2.168121 3.338554 4.003307 9 H 3.460188 3.784674 2.705985 2.189481 1.103097 10 H 2.173376 3.577754 3.630417 3.219398 2.195046 11 C 5.244308 5.308116 5.029685 3.888218 4.514754 12 C 3.907838 4.139008 3.778245 2.549261 3.004496 13 C 3.351496 3.058688 2.503980 1.460611 2.607365 14 C 4.144998 3.383825 2.963177 2.426296 3.819100 15 C 5.311172 4.639696 4.433517 3.838060 5.117054 16 C 5.421827 5.171694 5.143476 4.311953 5.291079 17 H 5.729989 6.030324 5.877208 4.709077 5.099567 18 H 4.329196 4.716723 4.108621 2.748910 2.740289 19 H 6.206238 5.486332 5.043407 4.382307 5.630909 20 H 4.967324 4.826756 5.111388 4.428418 5.355404 21 H 2.213159 1.102567 2.192813 2.773891 3.816201 22 H 1.101925 2.198511 3.201136 3.682962 3.578595 23 H 2.176800 3.081340 2.909193 3.082699 2.181841 24 H 3.365819 4.035772 3.303384 2.183457 1.101278 25 H 3.376747 3.945839 3.933080 2.872468 3.077031 26 H 6.011928 5.964044 5.440408 4.242256 4.860333 27 H 6.501247 6.235692 6.216319 5.385623 6.348374 28 H 5.647011 4.799173 4.828320 4.511132 5.876982 29 H 4.316947 3.197935 2.704968 2.652113 4.149263 30 H 2.966420 2.201554 1.084415 2.153998 2.652106 6 7 8 9 10 6 C 0.000000 7 H 2.176117 0.000000 8 H 3.342851 2.977466 0.000000 9 H 2.213140 4.050442 4.443232 0.000000 10 H 1.102661 2.375396 4.252739 2.854254 0.000000 11 C 5.292557 4.579805 6.384702 5.395008 5.373003 12 C 3.780345 3.389381 5.238852 3.941927 3.911420 13 C 3.442671 3.152131 4.114364 3.439858 3.987111 14 C 4.559654 3.940214 4.294554 4.531083 5.201298 15 C 5.822194 4.866096 5.520412 5.890708 6.311803 16 C 5.873966 4.714598 6.151616 6.208657 6.099159 17 H 5.734751 4.937225 7.110901 6.015984 5.605885 18 H 3.780947 3.967347 5.796151 3.511121 3.810958 19 H 6.550087 5.837061 6.347566 6.275906 7.062626 20 H 5.635871 4.132721 5.761003 6.364128 5.796441 21 H 3.473098 2.289287 1.772261 4.579598 4.219550 22 H 2.175488 1.776546 2.349844 4.210373 2.568611 23 H 1.104696 3.052806 3.426065 2.291694 1.773397 24 H 2.227254 3.456193 4.963858 1.765564 2.335225 25 H 3.384433 2.649159 5.022419 4.137605 3.304225 26 H 5.890487 5.473401 7.030394 5.580749 6.031143 27 H 6.959537 5.750809 7.186401 7.245061 7.136876 28 H 6.399494 5.201849 5.534545 6.657718 6.938401 29 H 4.828244 4.337850 3.905074 4.694113 5.636287 30 H 2.893567 3.832545 2.439035 2.590781 3.991237 11 12 13 14 15 11 C 0.000000 12 C 1.536230 0.000000 13 C 2.545517 1.507821 0.000000 14 C 2.863222 2.503960 1.349607 0.000000 15 C 2.515691 2.986844 2.511181 1.496964 0.000000 16 C 1.533601 2.533420 2.866298 2.515130 1.536017 17 H 1.105067 2.175857 3.472496 3.911857 3.481062 18 H 2.171938 1.109455 2.153440 3.286860 3.871661 19 H 2.876643 3.540574 3.118170 2.133843 1.110794 20 H 2.174561 2.785247 3.110898 2.877776 2.174960 21 H 4.866007 3.951728 2.903715 2.902823 3.923324 22 H 6.261987 4.956380 4.444835 5.166300 6.293320 23 H 6.336161 4.812309 4.332011 5.367723 6.719803 24 H 4.042487 2.588404 2.759825 4.085605 5.175076 25 H 2.178806 1.110371 2.133579 3.151890 3.629763 26 H 1.107436 2.174236 2.968052 3.164869 2.761765 27 H 2.180690 3.494656 3.929137 3.461951 2.181304 28 H 3.474314 3.929986 3.323032 2.145645 1.108129 29 H 3.946153 3.502078 2.128852 1.089461 2.193070 30 H 5.985914 4.691834 3.455200 3.900218 5.388959 16 17 18 19 20 16 C 0.000000 17 H 2.179109 0.000000 18 H 3.472378 2.600030 0.000000 19 H 2.181302 3.849432 4.211404 0.000000 20 H 1.106870 2.525537 3.841164 3.085245 0.000000 21 H 4.452330 5.591549 4.745920 4.864644 4.014411 22 H 6.377706 6.674340 5.361120 7.226456 5.814002 23 H 6.900241 6.812449 4.728621 7.406247 6.678477 24 H 5.085576 4.466983 2.003672 5.627150 5.219299 25 H 2.953074 2.406512 1.773093 4.378700 2.783255 26 H 2.170760 1.769849 2.397394 2.678130 3.088543 27 H 1.104448 2.497666 4.319065 2.453119 1.770528 28 H 2.178359 4.326148 4.889999 1.770188 2.446127 29 H 3.478655 5.000451 4.189662 2.636803 3.766372 30 H 6.174217 6.836929 4.849952 5.892569 6.188126 21 22 23 24 25 21 H 0.000000 22 H 2.836564 0.000000 23 H 4.061614 2.377128 0.000000 24 H 4.522361 4.266037 2.957081 0.000000 25 H 3.761936 4.319999 4.482402 2.675619 0.000000 26 H 5.591437 7.074040 6.869260 4.339022 3.069432 27 H 5.460210 7.432689 7.994867 6.073285 3.907526 28 H 3.918176 6.526717 7.255763 6.057599 4.397159 29 H 2.772379 5.253958 5.466813 4.645830 4.087992 30 H 3.084003 3.575688 2.806216 3.725199 4.873522 26 27 28 29 30 26 H 0.000000 27 H 2.519922 0.000000 28 H 3.807504 2.570520 0.000000 29 H 4.162245 4.338807 2.436870 0.000000 30 H 6.301649 7.236108 5.775209 3.493788 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654333 0.6269603 0.5601052 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4600870661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000011 0.000166 -0.000140 Rot= 1.000000 -0.000044 0.000041 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672080120276E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.70D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.06D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.05D-07 Max=5.59D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.61D-08 Max=5.84D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.33D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.46D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168610 0.000029277 -0.000069668 2 6 0.000267915 -0.000011013 -0.000077484 3 6 0.000073518 -0.000009163 -0.000043268 4 6 -0.000019969 -0.000099019 0.000045511 5 6 -0.000116718 -0.000010986 -0.000042070 6 6 -0.000073214 0.000119141 -0.000022888 7 1 0.000020847 -0.000010900 -0.000003541 8 1 0.000027505 0.000012819 -0.000012973 9 1 -0.000012772 -0.000000970 -0.000004978 10 1 -0.000022165 0.000000924 -0.000004516 11 6 0.000078473 0.000106612 -0.000152120 12 6 0.000087250 -0.000191335 0.000359582 13 6 0.000013143 -0.000132833 0.000177000 14 6 -0.000065475 -0.000062358 0.000112888 15 6 -0.000114673 0.000045976 -0.000003054 16 6 -0.000283105 0.000217617 -0.000206253 17 1 0.000001698 0.000012583 -0.000034715 18 1 0.000023760 -0.000059672 0.000087676 19 1 0.000005211 -0.000008408 -0.000003490 20 1 -0.000065246 0.000029955 -0.000027922 21 1 0.000035649 -0.000010166 -0.000004317 22 1 0.000018063 0.000012896 -0.000014930 23 1 -0.000013475 0.000029088 0.000004186 24 1 -0.000017495 -0.000004343 -0.000006733 25 1 -0.000046091 -0.000052101 -0.000005642 26 1 0.000052620 -0.000003413 -0.000001559 27 1 0.000001669 0.000034669 -0.000051479 28 1 -0.000013807 0.000012277 0.000008627 29 1 -0.000009719 -0.000004371 0.000006252 30 1 -0.000002007 0.000007217 -0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359582 RMS 0.000086548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.052011891 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.17152 # 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 2.315228 -0.461935 1.253047 2 6 0 1.849573 -1.657629 0.329188 3 6 0 1.687053 -0.957867 -0.975013 4 6 0 0.890916 0.160210 -0.870863 5 6 0 1.788522 1.345115 -0.656997 6 6 0 2.699269 0.876702 0.544145 7 1 0 1.488758 -0.253021 1.956148 8 1 0 2.606026 -2.456078 0.294255 9 1 0 2.414357 1.586878 -1.532584 10 1 0 2.713976 1.673783 1.305943 11 6 0 -2.574288 1.283792 0.482518 12 6 0 -1.045530 1.299172 0.333552 13 6 0 -0.508128 0.129864 -0.452307 14 6 0 -1.273066 -0.934192 -0.774633 15 6 0 -2.709239 -1.077302 -0.377086 16 6 0 -3.088552 -0.131641 0.772369 17 1 0 -2.880151 1.975296 1.288379 18 1 0 -0.732919 2.250076 -0.145030 19 1 0 -3.349124 -0.873681 -1.262000 20 1 0 -2.652714 -0.502583 1.719795 21 1 0 0.925280 -2.103569 0.732286 22 1 0 3.177877 -0.793635 1.853107 23 1 0 3.730648 0.779666 0.160545 24 1 0 1.237762 2.264741 -0.403907 25 1 0 -0.569769 1.290455 1.336803 26 1 0 -3.041812 1.664266 -0.446499 27 1 0 -4.183634 -0.122397 0.915844 28 1 0 -2.919342 -2.125973 -0.086958 29 1 0 -0.871924 -1.760995 -1.359831 30 1 0 2.528579 -0.996413 -1.657888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581149 0.000000 3 C 2.367447 1.488966 0.000000 4 C 2.631867 2.379850 1.376509 0.000000 5 C 2.681626 3.161133 2.327050 1.501811 0.000000 6 C 1.562683 2.681608 2.588062 2.405358 1.578484 7 H 1.105011 2.179475 3.021231 2.918933 3.077731 8 H 2.231692 1.100437 2.167992 3.338273 4.002782 9 H 3.459365 3.783121 2.704734 2.189550 1.103074 10 H 2.173266 3.577645 3.630828 3.217597 2.194908 11 C 5.248680 5.314698 5.030751 3.886093 4.509586 12 C 3.904057 4.138153 3.778039 2.549054 3.002524 13 C 3.351089 3.060167 2.505035 1.460628 2.606403 14 C 4.148537 3.390082 2.966988 2.426890 3.818691 15 C 5.318014 4.649556 4.438374 3.838798 5.116280 16 C 5.435161 5.187497 5.151931 4.315270 5.292424 17 H 5.738754 6.040569 5.880964 4.709332 5.096874 18 H 4.312867 4.707899 4.103174 2.744306 2.727404 19 H 6.211270 5.492987 5.045050 4.381764 5.628898 20 H 4.989985 4.851650 5.128630 4.439382 5.365418 21 H 2.213167 1.102573 2.192670 2.774160 3.816899 22 H 1.101935 2.198455 3.201217 3.682393 3.578432 23 H 2.176821 3.083389 2.912868 3.084090 2.181734 24 H 3.367668 4.036920 3.303517 2.183438 1.101409 25 H 3.376550 3.944579 3.936076 2.878340 3.088651 26 H 6.008916 5.963416 5.432962 4.231858 4.845441 27 H 6.516455 6.253054 6.224011 5.387322 6.347761 28 H 5.653791 4.809893 4.834458 4.512118 5.876852 29 H 4.321183 3.204686 2.709513 2.652871 4.149684 30 H 2.967276 2.201529 1.084422 2.153863 2.651834 6 7 8 9 10 6 C 0.000000 7 H 2.176089 0.000000 8 H 3.343435 2.977186 0.000000 9 H 2.213217 4.051323 4.440673 0.000000 10 H 1.102674 2.374131 4.253341 2.855619 0.000000 11 C 5.289605 4.587125 6.392005 5.388792 5.366177 12 C 3.774434 3.385962 5.238063 3.941581 3.901252 13 C 3.440651 3.151954 4.116115 3.439594 3.982095 14 C 4.560477 3.943200 4.301862 4.530715 5.198733 15 C 5.823981 4.873048 5.532067 5.889336 6.309700 16 C 5.879431 4.729464 6.169264 6.208714 6.100293 17 H 5.735043 4.949614 7.122043 6.011698 5.602274 18 H 3.760456 3.951746 5.787004 3.502925 3.783982 19 H 6.550500 5.843526 6.355291 6.272582 7.060105 20 H 5.650512 4.155710 5.788147 6.373306 5.805962 21 H 3.473391 2.289077 1.772298 4.578907 4.218637 22 H 2.175424 1.776515 2.349627 4.208647 2.569580 23 H 1.104676 3.052328 3.428219 2.291485 1.773416 24 H 2.227433 3.460056 4.964444 1.765725 2.334957 25 H 3.389115 2.646401 5.020865 4.150453 3.306187 26 H 5.878915 5.474922 7.030223 5.563754 6.016664 27 H 6.964962 5.768476 7.206380 7.242230 7.138309 28 H 6.401807 5.207069 5.548331 6.657586 6.936323 29 H 4.830733 4.340797 3.913473 4.694438 5.635843 30 H 2.895970 3.833421 2.438746 2.588849 3.993571 11 12 13 14 15 11 C 0.000000 12 C 1.536075 0.000000 13 C 2.544497 1.507865 0.000000 14 C 2.862352 2.503549 1.349533 0.000000 15 C 2.516327 2.986731 2.511533 1.497036 0.000000 16 C 1.533601 2.532532 2.868240 2.516603 1.536035 17 H 1.105053 2.175930 3.473053 3.912015 3.481572 18 H 2.172133 1.109498 2.154124 3.290550 3.877002 19 H 2.880695 3.545930 3.119930 2.133355 1.110849 20 H 2.174429 2.784067 3.117253 2.883034 2.174950 21 H 4.876840 3.952433 2.906225 2.910493 3.936198 22 H 6.267505 4.952379 4.444594 5.170654 6.301775 23 H 6.333248 4.807463 4.331865 5.371129 6.723803 24 H 4.034816 2.586425 2.758292 4.083487 5.171923 25 H 2.178978 1.110377 2.133468 3.146719 3.622295 26 H 1.107435 2.174147 2.962090 3.160399 2.762539 27 H 2.180626 3.493939 3.929989 3.462387 2.181135 28 H 3.474171 3.926782 3.322083 2.145568 1.108164 29 H 3.945000 3.501758 2.128684 1.089485 2.192932 30 H 5.984975 4.691460 3.455939 3.903398 5.392748 16 17 18 19 20 16 C 0.000000 17 H 2.179192 0.000000 18 H 3.473212 2.596299 0.000000 19 H 2.181096 3.852407 4.224927 0.000000 20 H 1.106873 2.525417 3.839312 3.084445 0.000000 21 H 4.472242 5.606040 4.740626 4.874456 4.042322 22 H 6.393306 6.684729 5.343319 7.232706 5.839373 23 H 6.906975 6.812064 4.709450 7.408129 6.694978 24 H 5.083627 4.461482 1.987666 5.623659 5.225322 25 H 2.947068 2.410232 1.772941 4.377451 2.774946 26 H 2.170969 1.769937 2.401051 2.683404 3.088602 27 H 1.104479 2.497632 4.319897 2.450272 1.770479 28 H 2.178173 4.325910 4.892201 1.770218 2.443531 29 H 3.480591 5.000587 4.193300 2.633139 3.773448 30 H 6.181112 6.838560 4.844151 5.892299 6.204708 21 22 23 24 25 21 H 0.000000 22 H 2.836611 0.000000 23 H 4.063253 2.376046 0.000000 24 H 4.524457 4.267531 2.956102 0.000000 25 H 3.757660 4.319126 4.487547 2.691927 0.000000 26 H 5.596779 7.072058 6.856913 4.321706 3.070977 27 H 5.482675 7.451232 8.001253 6.068913 3.902996 28 H 3.931002 6.535676 7.261292 6.054778 4.384013 29 H 2.779253 5.259244 5.472675 4.644472 4.083440 30 H 3.083714 3.576282 2.811783 3.724755 4.878288 26 27 28 29 30 26 H 0.000000 27 H 2.520297 0.000000 28 H 3.809224 2.572618 0.000000 29 H 4.156322 4.339484 2.438306 0.000000 30 H 6.290941 7.241671 5.781312 3.498120 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7676332 0.6262496 0.5593036 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4127334605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= -0.000005 0.000152 -0.000153 Rot= 1.000000 -0.000042 0.000038 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671616061962E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.68D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.35D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.07D-04 Max=4.05D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.62D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 56 RMS=7.60D-08 Max=5.86D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.35D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.45D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166130 0.000027208 -0.000063258 2 6 0.000224378 -0.000005552 -0.000059637 3 6 0.000054440 -0.000006838 -0.000029328 4 6 -0.000020126 -0.000080897 0.000048773 5 6 -0.000099789 -0.000008234 -0.000030558 6 6 -0.000039099 0.000094010 -0.000036317 7 1 0.000021139 -0.000008011 -0.000002551 8 1 0.000022186 0.000010106 -0.000010956 9 1 -0.000012611 0.000000057 -0.000004345 10 1 -0.000014120 0.000001366 -0.000004463 11 6 0.000065877 0.000090177 -0.000138344 12 6 0.000061768 -0.000163720 0.000322830 13 6 0.000007673 -0.000109040 0.000160522 14 6 -0.000056792 -0.000048486 0.000095823 15 6 -0.000099650 0.000036086 -0.000004148 16 6 -0.000252759 0.000187058 -0.000189777 17 1 0.000002030 0.000009630 -0.000032974 18 1 0.000015691 -0.000060222 0.000081550 19 1 0.000005333 -0.000008930 -0.000001755 20 1 -0.000059897 0.000028319 -0.000029705 21 1 0.000029844 -0.000007113 -0.000002210 22 1 0.000017181 0.000011036 -0.000014620 23 1 -0.000009814 0.000022606 -0.000000331 24 1 -0.000014908 -0.000003824 -0.000003303 25 1 -0.000046698 -0.000044785 -0.000012787 26 1 0.000048568 -0.000005926 0.000002951 27 1 0.000006279 0.000029511 -0.000047329 28 1 -0.000011158 0.000011201 0.000007624 29 1 -0.000008102 -0.000002749 0.000004854 30 1 -0.000002995 0.000005955 -0.000006232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322830 RMS 0.000075919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.061521201 at pt 143 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 10.34684 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320707 -0.461198 1.251019 2 6 0 1.856480 -1.657788 0.327566 3 6 0 1.688628 -0.958129 -0.975939 4 6 0 0.890116 0.157885 -0.869222 5 6 0 1.785375 1.345009 -0.657838 6 6 0 2.698415 0.879591 0.542675 7 1 0 1.495477 -0.255759 1.956595 8 1 0 2.615320 -2.453885 0.290446 9 1 0 2.409560 1.587322 -1.534417 10 1 0 2.709746 1.676190 1.305051 11 6 0 -2.573259 1.286530 0.478294 12 6 0 -1.043294 1.293270 0.343206 13 6 0 -0.507921 0.126194 -0.447403 14 6 0 -1.274726 -0.935809 -0.771790 15 6 0 -2.712127 -1.076409 -0.377553 16 6 0 -3.096619 -0.125957 0.766243 17 1 0 -2.882939 1.981072 1.280051 18 1 0 -0.719832 2.246074 -0.124354 19 1 0 -3.348770 -0.876729 -1.265763 20 1 0 -2.670982 -0.496809 1.718334 21 1 0 0.934494 -2.106754 0.732604 22 1 0 3.186101 -0.790553 1.848428 23 1 0 3.730092 0.787454 0.158710 24 1 0 1.232590 2.263631 -0.404916 25 1 0 -0.576264 1.272764 1.350378 26 1 0 -3.030307 1.667477 -0.455726 27 1 0 -4.192891 -0.111229 0.900088 28 1 0 -2.923374 -2.123816 -0.083568 29 1 0 -0.874755 -1.762260 -1.358337 30 1 0 2.528395 -0.994295 -1.661120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581170 0.000000 3 C 2.367659 1.488900 0.000000 4 C 2.631592 2.379670 1.376407 0.000000 5 C 2.681920 3.161149 2.327014 1.501810 0.000000 6 C 1.562731 2.682055 2.589029 2.405048 1.578444 7 H 1.105010 2.179391 3.021654 2.919385 3.079246 8 H 2.231658 1.100448 2.167896 3.338038 4.002454 9 H 3.458755 3.782013 2.703879 2.189631 1.103048 10 H 2.173177 3.577561 3.631148 3.216172 2.194784 11 C 5.253814 5.321120 5.031597 3.883891 4.504654 12 C 3.901126 4.137351 3.777875 2.548952 3.001023 13 C 3.351238 3.061627 2.505979 1.460631 2.605571 14 C 4.152608 3.396217 2.970461 2.427386 3.818290 15 C 5.325425 4.659117 4.442826 3.839451 5.115599 16 C 5.449295 5.203089 5.160068 4.318492 5.293922 17 H 5.748343 6.050671 5.884523 4.709494 5.094423 18 H 4.297191 4.699123 4.097901 2.739944 2.715251 19 H 6.216898 5.499398 5.046385 4.381304 5.627178 20 H 5.013643 4.876476 5.145690 4.450336 5.375649 21 H 2.213187 1.102581 2.192528 2.774240 3.817328 22 H 1.101944 2.198410 3.201181 3.681943 3.578271 23 H 2.176841 3.085149 2.915831 3.085201 2.181638 24 H 3.369096 4.037733 3.303600 2.183354 1.101548 25 H 3.377711 3.943668 3.939336 2.884415 3.100885 26 H 6.006462 5.962518 5.425198 4.221323 4.830697 27 H 6.532426 6.270129 6.231291 5.388863 6.347238 28 H 5.660902 4.820085 4.840012 4.512884 5.876636 29 H 4.325793 3.211360 2.713630 2.653482 4.149954 30 H 2.967807 2.201492 1.084431 2.153736 2.651603 6 7 8 9 10 6 C 0.000000 7 H 2.176063 0.000000 8 H 3.344037 2.976888 0.000000 9 H 2.213285 4.052119 4.438898 0.000000 10 H 1.102686 2.373054 4.253923 2.856675 0.000000 11 C 5.287749 4.595503 6.399011 5.382376 5.361484 12 C 3.769788 3.383471 5.237309 3.941337 3.893210 13 C 3.439251 3.152570 4.117749 3.439214 3.978312 14 C 4.561726 3.947225 4.308753 4.530095 5.197291 15 C 5.826381 4.881153 5.543045 5.887740 6.309094 16 C 5.885875 4.745644 6.186427 6.208573 6.103436 17 H 5.736592 4.963028 7.132952 6.007230 5.601045 18 H 3.741205 3.936638 5.777968 3.495043 3.758986 19 H 6.551607 5.851148 6.362356 6.269138 7.059185 20 H 5.666310 4.180222 5.814980 6.382468 5.817643 21 H 3.473578 2.288895 1.772337 4.578363 4.217805 22 H 2.175365 1.776490 2.349419 4.207250 2.570408 23 H 1.104661 3.051916 3.430211 2.291348 1.773430 24 H 2.227585 3.463115 4.964919 1.765906 2.334751 25 H 3.395657 2.644993 5.019718 4.163669 3.310992 26 H 5.868204 5.477304 7.029616 5.546364 6.004051 27 H 6.971339 5.787455 7.225748 7.239078 7.141797 28 H 6.404463 5.213267 5.561111 6.657154 6.935442 29 H 4.833298 4.344690 3.921409 4.694405 5.636065 30 H 2.897769 3.834087 2.438559 2.587455 3.995316 11 12 13 14 15 11 C 0.000000 12 C 1.535932 0.000000 13 C 2.543407 1.507897 0.000000 14 C 2.861414 2.503112 1.349469 0.000000 15 C 2.516990 2.986616 2.511904 1.497102 0.000000 16 C 1.533604 2.531661 2.870170 2.518075 1.536054 17 H 1.105036 2.176015 3.473526 3.912109 3.482099 18 H 2.172349 1.109539 2.154799 3.294155 3.882299 19 H 2.884934 3.551464 3.121857 2.132875 1.110902 20 H 2.174292 2.782935 3.123681 2.888420 2.174942 21 H 4.887063 3.952650 2.908442 2.918042 3.948659 22 H 6.273896 4.949323 4.444892 5.175483 6.310769 23 H 6.331149 4.803656 4.331904 5.374354 6.727835 24 H 4.027316 2.584751 2.756777 4.081378 5.168889 25 H 2.179154 1.110376 2.133380 3.141535 3.614730 26 H 1.107433 2.174062 2.956021 3.155798 2.763379 27 H 2.180561 3.493236 3.930790 3.462773 2.180963 28 H 3.474008 3.923431 3.321044 2.145472 1.108203 29 H 3.943761 3.501417 2.128527 1.089512 2.192776 30 H 5.983823 4.691188 3.456562 3.906157 5.396051 16 17 18 19 20 16 C 0.000000 17 H 2.179272 0.000000 18 H 3.474019 2.592607 0.000000 19 H 2.180892 3.855541 4.238635 0.000000 20 H 1.106877 2.525254 3.837433 3.083598 0.000000 21 H 4.491610 5.619859 4.734795 4.883931 4.069772 22 H 6.409789 6.696134 5.326283 7.239486 5.865888 23 H 6.914290 6.812805 4.691431 7.410055 6.712340 24 H 5.081712 4.456067 1.972556 5.620656 5.231261 25 H 2.941059 2.414000 1.772789 4.376221 2.766699 26 H 2.171178 1.770023 2.404761 2.688971 3.088655 27 H 1.104511 2.497613 4.320706 2.447334 1.770425 28 H 2.177988 4.325644 4.894201 1.770247 2.440841 29 H 3.482529 5.000643 4.196839 2.629350 3.780702 30 H 6.187640 6.840017 4.838659 5.891621 6.221072 21 22 23 24 25 21 H 0.000000 22 H 2.836756 0.000000 23 H 4.064624 2.375117 0.000000 24 H 4.525823 4.268700 2.955383 0.000000 25 H 3.753022 4.319806 4.494474 2.708289 0.000000 26 H 5.601482 7.070698 6.845069 4.304681 3.072481 27 H 5.504567 7.470633 8.008180 6.064556 3.898486 28 H 3.943295 6.544913 7.266554 6.051859 4.370570 29 H 2.786412 5.264799 5.477874 4.643029 4.078922 30 H 3.083505 3.576453 2.816112 3.724411 4.883399 26 27 28 29 30 26 H 0.000000 27 H 2.520641 0.000000 28 H 3.811016 2.574832 0.000000 29 H 4.150206 4.340094 2.439795 0.000000 30 H 6.279903 7.246743 5.786733 3.501840 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7700550 0.6254585 0.5584373 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3599067648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000001 0.000140 -0.000167 Rot= 1.000000 -0.000041 0.000035 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.671212254044E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.66D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.04D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.09D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.65D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.87D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.36D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.43D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161605 0.000024800 -0.000056798 2 6 0.000186831 -0.000001564 -0.000044149 3 6 0.000038676 -0.000004983 -0.000016960 4 6 -0.000019771 -0.000065420 0.000051133 5 6 -0.000084326 -0.000006154 -0.000020204 6 6 -0.000010802 0.000072303 -0.000046335 7 1 0.000021133 -0.000005615 -0.000001871 8 1 0.000017664 0.000007793 -0.000009167 9 1 -0.000012458 0.000000733 -0.000003440 10 1 -0.000007425 0.000001796 -0.000004376 11 6 0.000054127 0.000075039 -0.000122804 12 6 0.000039013 -0.000137185 0.000284489 13 6 0.000002546 -0.000088347 0.000143962 14 6 -0.000049259 -0.000036927 0.000080821 15 6 -0.000086915 0.000028933 -0.000006369 16 6 -0.000223202 0.000158238 -0.000172228 17 1 0.000002421 0.000006944 -0.000030589 18 1 0.000008368 -0.000059515 0.000074382 19 1 0.000005467 -0.000008742 -0.000000286 20 1 -0.000054414 0.000026455 -0.000031135 21 1 0.000024934 -0.000004623 -0.000000522 22 1 0.000016009 0.000009388 -0.000014192 23 1 -0.000006819 0.000017030 -0.000003894 24 1 -0.000012359 -0.000003475 -0.000000491 25 1 -0.000046058 -0.000037466 -0.000018795 26 1 0.000044126 -0.000007773 0.000007075 27 1 0.000010444 0.000024679 -0.000042894 28 1 -0.000009160 0.000010286 0.000006272 29 1 -0.000006650 -0.000001535 0.000003863 30 1 -0.000003745 0.000004907 -0.000004497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284489 RMS 0.000066189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 15 Maximum DWI gradient std dev = 0.071944312 at pt 95 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17532 NET REACTION COORDINATE UP TO THIS POINT = 10.52216 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326844 -0.460425 1.248919 2 6 0 1.863134 -1.657852 0.326249 3 6 0 1.689896 -0.958358 -0.976567 4 6 0 0.889213 0.155735 -0.867245 5 6 0 1.782304 1.344949 -0.658430 6 6 0 2.698444 0.882171 0.540677 7 1 0 1.503286 -0.257969 1.957300 8 1 0 2.623914 -2.451993 0.286828 9 1 0 2.404249 1.588178 -1.536313 10 1 0 2.707611 1.678367 1.303518 11 6 0 -2.572520 1.289141 0.474015 12 6 0 -1.041504 1.287442 0.352883 13 6 0 -0.507856 0.122706 -0.442372 14 6 0 -1.276385 -0.937283 -0.769040 15 6 0 -2.714995 -1.075621 -0.378206 16 6 0 -3.104843 -0.120429 0.759843 17 1 0 -2.886066 1.986634 1.271672 18 1 0 -0.707443 2.241996 -0.103611 19 1 0 -3.348390 -0.880049 -1.269710 20 1 0 -2.689555 -0.491118 1.716560 21 1 0 0.943354 -2.109281 0.733583 22 1 0 3.195107 -0.787685 1.843323 23 1 0 3.729999 0.794229 0.155429 24 1 0 1.227606 2.262432 -0.404938 25 1 0 -0.583414 1.255360 1.363843 26 1 0 -3.019044 1.670532 -0.464898 27 1 0 -4.202215 -0.100341 0.883877 28 1 0 -2.927219 -2.121776 -0.080341 29 1 0 -0.877433 -1.763267 -1.356994 30 1 0 2.527853 -0.992276 -1.664098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581196 0.000000 3 C 2.367789 1.488836 0.000000 4 C 2.631461 2.379506 1.376317 0.000000 5 C 2.682140 3.161161 2.327009 1.501814 0.000000 6 C 1.562772 2.682431 2.589737 2.404843 1.578395 7 H 1.105006 2.179332 3.022075 2.919981 3.080461 8 H 2.231639 1.100454 2.167833 3.337861 4.002323 9 H 3.458364 3.781356 2.703416 2.189721 1.103021 10 H 2.173107 3.577507 3.631370 3.215151 2.194675 11 C 5.259774 5.327441 5.032259 3.881647 4.500004 12 C 3.899190 4.136712 3.777777 2.548949 2.999992 13 C 3.352018 3.063128 2.506826 1.460619 2.604878 14 C 4.157259 3.402272 2.973606 2.427786 3.817904 15 C 5.333492 4.668460 4.446892 3.840015 5.115016 16 C 5.464249 5.218474 5.167859 4.321593 5.295568 17 H 5.758735 6.060610 5.887866 4.709552 5.092222 18 H 4.282442 4.690571 4.092865 2.735860 2.703952 19 H 6.223170 5.505637 5.047414 4.380879 5.625682 20 H 5.038242 4.901143 5.162444 4.461170 5.386022 21 H 2.213219 1.102589 2.192386 2.774144 3.817491 22 H 1.101952 2.198376 3.201026 3.681626 3.578115 23 H 2.176860 3.086595 2.918046 3.086034 2.181553 24 H 3.370091 4.038212 3.303627 2.183210 1.101691 25 H 3.380344 3.943222 3.942842 2.890598 3.113557 26 H 6.004720 5.961519 5.417285 4.210815 4.816264 27 H 6.549162 6.286910 6.238142 5.390235 6.346813 28 H 5.668527 4.829909 4.845051 4.513472 5.876391 29 H 4.330770 3.217937 2.717311 2.653951 4.150084 30 H 2.967986 2.201437 1.084446 2.153612 2.651383 6 7 8 9 10 6 C 0.000000 7 H 2.176039 0.000000 8 H 3.344644 2.976579 0.000000 9 H 2.213341 4.052817 4.437914 0.000000 10 H 1.102697 2.372178 4.254472 2.857412 0.000000 11 C 5.287072 4.604984 6.405782 5.375786 5.359045 12 C 3.766527 3.382071 5.236700 3.941157 3.887466 13 C 3.438536 3.154050 4.119319 3.438702 3.975857 14 C 4.563445 3.952337 4.315267 4.529208 5.197052 15 C 5.829461 4.890505 5.553433 5.885890 6.310095 16 C 5.893334 4.763158 6.203111 6.208202 6.108672 17 H 5.739420 4.977422 7.143612 6.002580 5.602255 18 H 3.723479 3.922309 5.769221 3.487512 3.736346 19 H 6.553405 5.859977 6.368848 6.265467 7.059897 20 H 5.683234 4.206213 5.841413 6.391517 5.831524 21 H 3.473663 2.288746 1.772377 4.577973 4.217073 22 H 2.175312 1.776471 2.349225 4.206200 2.571080 23 H 1.104652 3.051576 3.432003 2.291278 1.773439 24 H 2.227705 3.465341 4.965281 1.766101 2.334603 25 H 3.404037 2.645123 5.019101 4.177057 3.318648 26 H 5.858529 5.480660 7.028746 5.528727 5.993491 27 H 6.978696 5.807738 7.244499 7.235591 7.147419 28 H 6.407608 5.220644 5.573054 6.656438 6.935954 29 H 4.835947 4.349515 3.928857 4.694015 5.636994 30 H 2.898910 3.834510 2.438466 2.586571 3.996422 11 12 13 14 15 11 C 0.000000 12 C 1.535801 0.000000 13 C 2.542277 1.507920 0.000000 14 C 2.860440 2.502655 1.349417 0.000000 15 C 2.517673 2.986492 2.512284 1.497161 0.000000 16 C 1.533609 2.530828 2.872069 2.519523 1.536075 17 H 1.105017 2.176109 3.473911 3.912144 3.482638 18 H 2.172579 1.109575 2.155455 3.297622 3.887448 19 H 2.889279 3.557042 3.123882 2.132405 1.110953 20 H 2.174152 2.781899 3.130108 2.893842 2.174933 21 H 4.896736 3.952509 2.910437 2.925525 3.960814 22 H 6.281221 4.947367 4.445801 5.180836 6.320396 23 H 6.329943 4.800988 4.332173 5.377421 6.731943 24 H 4.020051 2.583362 2.755296 4.079303 5.165987 25 H 2.179330 1.110368 2.133314 3.136412 3.607193 26 H 1.107429 2.173980 2.949973 3.151201 2.764294 27 H 2.180493 3.492562 3.931536 3.463104 2.180790 28 H 3.473827 3.919996 3.319952 2.145364 1.108243 29 H 3.942475 3.501060 2.128383 1.089541 2.192606 30 H 5.982491 4.691016 3.457069 3.908500 5.398882 16 17 18 19 20 16 C 0.000000 17 H 2.179346 0.000000 18 H 3.474786 2.589017 0.000000 19 H 2.180692 3.858787 4.252241 0.000000 20 H 1.106879 2.525033 3.835584 3.082715 0.000000 21 H 4.510446 5.632984 4.728598 4.893185 4.096672 22 H 6.427172 6.708524 5.310312 7.246851 5.893494 23 H 6.922210 6.814700 4.674829 7.412005 6.730521 24 H 5.079848 4.450773 1.958476 5.618074 5.237073 25 H 2.935169 2.417739 1.772641 4.375004 2.758699 26 H 2.171381 1.770107 2.408443 2.694746 3.088698 27 H 1.104542 2.497618 4.321470 2.444360 1.770369 28 H 2.177807 4.325351 4.895963 1.770273 2.438110 29 H 3.484432 5.000624 4.200238 2.625514 3.787991 30 H 6.193777 6.841283 4.833505 5.890532 6.237095 21 22 23 24 25 21 H 0.000000 22 H 2.836993 0.000000 23 H 4.065712 2.374352 0.000000 24 H 4.526466 4.269538 2.954928 0.000000 25 H 3.748207 4.322170 4.503159 2.724440 0.000000 26 H 5.605706 7.070105 6.833908 4.288120 3.073915 27 H 5.525877 7.490884 8.015666 6.060255 3.894099 28 H 3.955246 6.554629 7.271673 6.048902 4.357078 29 H 2.793833 5.270613 5.482393 4.641535 4.074494 30 H 3.083376 3.576184 2.819119 3.724143 4.888791 26 27 28 29 30 26 H 0.000000 27 H 2.520928 0.000000 28 H 3.812862 2.577116 0.000000 29 H 4.144069 4.340622 2.441310 0.000000 30 H 6.268707 7.251313 5.791534 3.504955 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7726996 0.6245769 0.5574980 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3004649616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000009 0.000130 -0.000183 Rot= 1.000000 -0.000040 0.000032 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670864112470E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.79D-03 Max=9.64D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.06D-04 Max=4.03D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.60D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.34D-05 Max=1.91D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.06D-07 Max=5.68D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.59D-08 Max=5.89D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.38D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.41D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154601 0.000022090 -0.000050340 2 6 0.000154433 0.000001212 -0.000031020 3 6 0.000025987 -0.000003573 -0.000006339 4 6 -0.000018820 -0.000052336 0.000052223 5 6 -0.000070095 -0.000004651 -0.000011203 6 6 0.000011307 0.000054004 -0.000052879 7 1 0.000020847 -0.000003712 -0.000001521 8 1 0.000013815 0.000005885 -0.000007579 9 1 -0.000012283 0.000001059 -0.000002223 10 1 -0.000002142 0.000002059 -0.000004387 11 6 0.000043349 0.000061203 -0.000106287 12 6 0.000019486 -0.000112147 0.000245552 13 6 -0.000002029 -0.000070521 0.000127237 14 6 -0.000042694 -0.000027357 0.000067554 15 6 -0.000075807 0.000023921 -0.000009057 16 6 -0.000194271 0.000131387 -0.000153596 17 1 0.000002775 0.000004606 -0.000027689 18 1 0.000002041 -0.000057455 0.000066417 19 1 0.000005549 -0.000008019 0.000000909 20 1 -0.000048757 0.000024384 -0.000032032 21 1 0.000020847 -0.000002614 0.000000732 22 1 0.000014501 0.000007939 -0.000013674 23 1 -0.000004702 0.000012377 -0.000006408 24 1 -0.000009840 -0.000003324 0.000001666 25 1 -0.000044216 -0.000030379 -0.000023417 26 1 0.000039383 -0.000009003 0.000010577 27 1 0.000014031 0.000020205 -0.000038189 28 1 -0.000007656 0.000009407 0.000004738 29 1 -0.000005365 -0.000000677 0.000003164 30 1 -0.000004277 0.000004031 -0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245552 RMS 0.000057242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.083131685 at pt 95 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.69747 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333666 -0.459626 1.246754 2 6 0 1.869563 -1.657838 0.325250 3 6 0 1.690862 -0.958558 -0.976869 4 6 0 0.888200 0.153750 -0.864907 5 6 0 1.779313 1.344923 -0.658752 6 6 0 2.699378 0.884434 0.538154 7 1 0 1.512213 -0.259663 1.958269 8 1 0 2.631848 -2.450414 0.283402 9 1 0 2.398414 1.589425 -1.538255 10 1 0 2.707605 1.680319 1.301345 11 6 0 -2.572103 1.291615 0.469740 12 6 0 -1.040200 1.281751 0.362471 13 6 0 -0.507954 0.119407 -0.437237 14 6 0 -1.278051 -0.938622 -0.766383 15 6 0 -2.717872 -1.074900 -0.379096 16 6 0 -3.113189 -0.115101 0.753203 17 1 0 -2.889499 1.991913 1.263380 18 1 0 -0.695910 2.237880 -0.083073 19 1 0 -3.347980 -0.883464 -1.273881 20 1 0 -2.708304 -0.485598 1.714445 21 1 0 0.951900 -2.111178 0.735248 22 1 0 3.204925 -0.785038 1.837793 23 1 0 3.730389 0.799979 0.150688 24 1 0 1.222835 2.261139 -0.403951 25 1 0 -0.591143 1.238461 1.377044 26 1 0 -3.008175 1.673468 -0.473879 27 1 0 -4.211557 -0.089813 0.867340 28 1 0 -2.930990 -2.119826 -0.077437 29 1 0 -0.879945 -1.764058 -1.355735 30 1 0 2.526962 -0.990338 -1.666794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581226 0.000000 3 C 2.367833 1.488771 0.000000 4 C 2.631485 2.379369 1.376238 0.000000 5 C 2.682285 3.161167 2.327026 1.501824 0.000000 6 C 1.562804 2.682735 2.590178 2.404755 1.578339 7 H 1.105000 2.179300 3.022484 2.920723 3.081369 8 H 2.231636 1.100457 2.167803 3.337752 4.002381 9 H 3.458190 3.781144 2.703332 2.189819 1.102993 10 H 2.173057 3.577481 3.631488 3.214545 2.194584 11 C 5.266608 5.333718 5.032775 3.879396 4.495681 12 C 3.898374 4.136337 3.777766 2.549033 2.999423 13 C 3.353492 3.064730 2.507589 1.460591 2.604333 14 C 4.162531 3.408285 2.976432 2.428091 3.817543 15 C 5.342284 4.677658 4.450596 3.840488 5.114530 16 C 5.480012 5.233642 5.175276 4.324543 5.297345 17 H 5.769902 6.070374 5.890985 4.709507 5.090284 18 H 4.268877 4.682414 4.088126 2.732081 2.693605 19 H 6.230116 5.511772 5.048147 4.380444 5.624342 20 H 5.063682 4.925533 5.178757 4.471762 5.396440 21 H 2.213265 1.102598 2.192245 2.773887 3.817391 22 H 1.101958 2.198354 3.200753 3.681457 3.577966 23 H 2.176878 3.087719 2.919505 3.086598 2.181480 24 H 3.370658 4.038362 3.303594 2.183014 1.101836 25 H 3.384521 3.943336 3.946562 2.896791 3.126477 26 H 6.003827 5.960582 5.409391 4.200498 4.802307 27 H 6.566633 6.303379 6.244548 5.391430 6.346491 28 H 5.676826 4.839515 4.849643 4.513919 5.876169 29 H 4.336103 3.224404 2.720554 2.654286 4.150084 30 H 2.967790 2.201355 1.084467 2.153485 2.651145 6 7 8 9 10 6 C 0.000000 7 H 2.176016 0.000000 8 H 3.345246 2.976265 0.000000 9 H 2.213383 4.053413 4.437705 0.000000 10 H 1.102707 2.371507 4.254986 2.857830 0.000000 11 C 5.287626 4.615605 6.412379 5.369057 5.358915 12 C 3.764727 3.381913 5.236338 3.941001 3.884119 13 C 3.438551 3.156456 4.120880 3.438048 3.974788 14 C 4.565665 3.958571 4.321443 4.528047 5.198059 15 C 5.833262 4.901174 5.563313 5.883763 6.312759 16 C 5.901801 4.781990 6.219313 6.207573 6.116016 17 H 5.743519 4.992747 7.154012 5.997765 5.605899 18 H 3.707522 3.909041 5.760935 3.480358 3.716370 19 H 6.555874 5.870042 6.374857 6.261479 7.062216 20 H 5.701199 4.233586 5.867333 6.400339 5.847557 21 H 3.473646 2.288633 1.772419 4.577737 4.216446 22 H 2.175265 1.776460 2.349048 4.205501 2.571593 23 H 1.104647 3.051311 3.433578 2.291269 1.773442 24 H 2.227792 3.466737 4.965531 1.766304 2.334508 25 H 3.414176 2.646942 5.019116 4.190417 3.329070 26 H 5.850038 5.485093 7.027783 5.511004 5.985116 27 H 6.987027 5.829280 7.262617 7.231767 7.155175 28 H 6.411363 5.229375 5.584322 6.655455 6.938005 29 H 4.838686 4.355255 3.935802 4.693272 5.638646 30 H 2.899361 3.834669 2.438460 2.586160 3.996860 11 12 13 14 15 11 C 0.000000 12 C 1.535686 0.000000 13 C 2.541140 1.507933 0.000000 14 C 2.859463 2.502188 1.349375 0.000000 15 C 2.518366 2.986354 2.512665 1.497213 0.000000 16 C 1.533615 2.530050 2.873916 2.520925 1.536096 17 H 1.104998 2.176207 3.474210 3.912127 3.483178 18 H 2.172813 1.109607 2.156082 3.300904 3.892361 19 H 2.893643 3.562535 3.125935 2.131948 1.111001 20 H 2.174011 2.780994 3.136447 2.899200 2.174921 21 H 4.905924 3.952137 2.912284 2.932995 3.972765 22 H 6.289523 4.946643 4.447387 5.186752 6.330730 23 H 6.329684 4.799528 4.332711 5.380356 6.736165 24 H 4.013087 2.582234 2.753862 4.077286 5.163230 25 H 2.179502 1.110353 2.133265 3.131424 3.599812 26 H 1.107424 2.173902 2.944071 3.146729 2.765282 27 H 2.180422 3.491932 3.932222 3.463378 2.180618 28 H 3.473634 3.916546 3.318844 2.145250 1.108282 29 H 3.941180 3.500695 2.128252 1.089573 2.192428 30 H 5.981015 4.690943 3.457464 3.910440 5.401259 16 17 18 19 20 16 C 0.000000 17 H 2.179410 0.000000 18 H 3.475502 2.585588 0.000000 19 H 2.180499 3.862084 4.265476 0.000000 20 H 1.106882 2.524748 3.833814 3.081814 0.000000 21 H 4.528752 5.645407 4.722206 4.902331 4.122915 22 H 6.445442 6.721860 5.295684 7.254845 5.922090 23 H 6.930726 6.817749 4.659864 7.413952 6.749430 24 H 5.078054 4.445646 1.945530 5.615840 5.242711 25 H 2.929510 2.421374 1.772499 4.373800 2.751107 26 H 2.171574 1.770187 2.412024 2.700624 3.088729 27 H 1.104571 2.497653 4.322177 2.441409 1.770311 28 H 2.177633 4.325033 4.897471 1.770297 2.435392 29 H 3.486267 5.000539 4.203456 2.621707 3.795176 30 H 6.199494 6.842352 4.828713 5.889036 6.252643 21 22 23 24 25 21 H 0.000000 22 H 2.837319 0.000000 23 H 4.066515 2.373755 0.000000 24 H 4.526404 4.270046 2.954732 0.000000 25 H 3.743389 4.326311 4.513519 2.740133 0.000000 26 H 5.609610 7.070410 6.823585 4.272200 3.075255 27 H 5.546589 7.511945 8.023704 6.056053 3.889924 28 H 3.967035 6.565000 7.276763 6.045968 4.343788 29 H 2.801491 5.276671 5.486235 4.640020 4.070210 30 H 3.083327 3.575460 2.820764 3.723925 4.894392 26 27 28 29 30 26 H 0.000000 27 H 2.521142 0.000000 28 H 3.814735 2.579420 0.000000 29 H 4.138069 4.341060 2.442827 0.000000 30 H 6.257527 7.255371 5.795777 3.507479 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7755612 0.6235979 0.5564807 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2335175540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000017 0.000121 -0.000200 Rot= 1.000000 -0.000039 0.000028 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670567473106E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.80D-03 Max=9.62D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.34D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.18D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.70D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.90D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=7.39D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.39D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144679 0.000019159 -0.000043925 2 6 0.000126292 0.000003033 -0.000020222 3 6 0.000016114 -0.000002539 0.000002366 4 6 -0.000017198 -0.000041345 0.000051667 5 6 -0.000056900 -0.000003605 -0.000003734 6 6 0.000027020 0.000039029 -0.000055961 7 1 0.000020284 -0.000002283 -0.000001507 8 1 0.000010520 0.000004374 -0.000006159 9 1 -0.000012045 0.000001056 -0.000000695 10 1 0.000001713 0.000002041 -0.000004586 11 6 0.000033802 0.000048690 -0.000089533 12 6 0.000003591 -0.000088999 0.000207062 13 6 -0.000005848 -0.000055302 0.000110354 14 6 -0.000036869 -0.000019469 0.000055735 15 6 -0.000065692 0.000020410 -0.000011540 16 6 -0.000165904 0.000106723 -0.000133998 17 1 0.000003047 0.000002658 -0.000024446 18 1 -0.000003113 -0.000054134 0.000057959 19 1 0.000005539 -0.000006941 0.000001846 20 1 -0.000042933 0.000022142 -0.000032252 21 1 0.000017486 -0.000001013 0.000001542 22 1 0.000012609 0.000006677 -0.000013080 23 1 -0.000003591 0.000008633 -0.000007817 24 1 -0.000007356 -0.000003373 0.000003155 25 1 -0.000041307 -0.000023730 -0.000026561 26 1 0.000034481 -0.000009692 0.000013313 27 1 0.000016925 0.000016131 -0.000033261 28 1 -0.000006491 0.000008486 0.000003190 29 1 -0.000004253 -0.000000097 0.000002640 30 1 -0.000004600 0.000003283 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207062 RMS 0.000048955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 21 Maximum DWI gradient std dev = 0.095064446 at pt 142 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.87278 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341181 -0.458812 1.244532 2 6 0 1.875793 -1.657762 0.324576 3 6 0 1.691536 -0.958738 -0.976830 4 6 0 0.887078 0.151917 -0.862199 5 6 0 1.776406 1.344918 -0.658792 6 6 0 2.701207 0.886384 0.535127 7 1 0 1.522260 -0.260864 1.959507 8 1 0 2.639160 -2.449154 0.280168 9 1 0 2.392068 1.591028 -1.540226 10 1 0 2.709686 1.682058 1.298550 11 6 0 -2.572027 1.293943 0.465528 12 6 0 -1.039402 1.276252 0.371869 13 6 0 -0.508229 0.116301 -0.432026 14 6 0 -1.279734 -0.939833 -0.763823 15 6 0 -2.720780 -1.074209 -0.380265 16 6 0 -3.121611 -0.110010 0.746371 17 1 0 -2.893206 1.996856 1.255299 18 1 0 -0.685355 2.233769 -0.062986 19 1 0 -3.347540 -0.886808 -1.278305 20 1 0 -2.727079 -0.480328 1.711979 21 1 0 0.960163 -2.112480 0.737606 22 1 0 3.215562 -0.782617 1.831842 23 1 0 3.731262 0.804728 0.144527 24 1 0 1.218302 2.259751 -0.401967 25 1 0 -0.599354 1.222257 1.389849 26 1 0 -2.997834 1.676311 -0.482553 27 1 0 -4.220862 -0.079722 0.850631 28 1 0 -2.934781 -2.117947 -0.074997 29 1 0 -0.882286 -1.764673 -1.354509 30 1 0 2.525741 -0.988468 -1.669183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581261 0.000000 3 C 2.367787 1.488705 0.000000 4 C 2.631676 2.379271 1.376172 0.000000 5 C 2.682360 3.161167 2.327055 1.501842 0.000000 6 C 1.562827 2.682969 2.590352 2.404792 1.578275 7 H 1.104991 2.179291 3.022873 2.921621 3.081983 8 H 2.231647 1.100456 2.167804 3.337718 4.002621 9 H 3.458224 3.781358 2.703603 2.189922 1.102967 10 H 2.173025 3.577485 3.631499 3.214353 2.194507 11 C 5.274335 5.339994 5.033184 3.877175 4.491722 12 C 3.898760 4.136307 3.777856 2.549191 2.999292 13 C 3.355703 3.066481 2.508284 1.460548 2.603936 14 C 4.168441 3.414291 2.978956 2.428306 3.817213 15 C 5.351834 4.686770 4.453960 3.840870 5.114141 16 C 5.496538 5.248570 5.182292 4.327319 5.299233 17 H 5.781802 6.079953 5.893878 4.709368 5.088619 18 H 4.256703 4.674794 4.083727 2.728625 2.684270 19 H 6.237743 5.517862 5.048599 4.379964 5.623097 20 H 5.089816 4.949511 5.194491 4.481992 5.406797 21 H 2.213324 1.102606 2.192104 2.773483 3.817039 22 H 1.101964 2.198343 3.200362 3.681446 3.577825 23 H 2.176894 3.088534 2.920229 3.086914 2.181418 24 H 3.370816 4.038201 3.303497 2.182771 1.101980 25 H 3.390260 3.944068 3.950455 2.902900 3.139461 26 H 6.003887 5.959844 5.401665 4.190519 4.788971 27 H 6.584776 6.319505 6.250499 5.392448 6.346273 28 H 5.685918 4.849025 4.853852 4.514263 5.876013 29 H 4.341777 3.230752 2.723368 2.654494 4.149967 30 H 2.967210 2.201242 1.084497 2.153351 2.650865 6 7 8 9 10 6 C 0.000000 7 H 2.175996 0.000000 8 H 3.345844 2.975946 0.000000 9 H 2.213409 4.053913 4.438239 0.000000 10 H 1.102716 2.371032 4.255465 2.857939 0.000000 11 C 5.289418 4.627373 6.418847 5.362234 5.361068 12 C 3.764413 3.383110 5.236304 3.940835 3.883179 13 C 3.439316 3.159837 4.122479 3.437245 3.975106 14 C 4.568395 3.965942 4.327320 4.526610 5.200305 15 C 5.837791 4.913191 5.572755 5.881345 6.317071 16 C 5.911229 4.802082 6.235016 6.206667 6.125393 17 H 5.748848 5.008947 7.164143 5.992811 5.611896 18 H 3.693506 3.897081 5.753253 3.473599 3.699252 19 H 6.558970 5.881342 6.380465 6.257106 7.066063 20 H 5.720067 4.262195 5.892612 6.408824 5.865599 21 H 3.473532 2.288553 1.772464 4.577647 4.215923 22 H 2.175223 1.776456 2.348889 4.205137 2.571951 23 H 1.104649 3.051120 3.434943 2.291310 1.773440 24 H 2.227844 3.467341 4.965676 1.766509 2.334462 25 H 3.425940 2.650548 5.019823 4.203563 3.342080 26 H 5.842835 5.490679 7.026870 5.493359 5.978975 27 H 6.996280 5.851997 7.280078 7.227617 7.164984 28 H 6.415810 5.239578 5.595056 6.654225 6.941662 29 H 4.841513 4.361879 3.942241 4.692187 5.641005 30 H 2.899111 3.834551 2.438532 2.586175 3.996622 11 12 13 14 15 11 C 0.000000 12 C 1.535586 0.000000 13 C 2.540021 1.507939 0.000000 14 C 2.858510 2.501717 1.349343 0.000000 15 C 2.519055 2.986203 2.513040 1.497259 0.000000 16 C 1.533623 2.529342 2.875691 2.522261 1.536117 17 H 1.104980 2.176306 3.474430 3.912069 3.483711 18 H 2.173047 1.109634 2.156673 3.303969 3.896966 19 H 2.897939 3.567829 3.127955 2.131507 1.111046 20 H 2.173872 2.780238 3.142613 2.904401 2.174907 21 H 4.914683 3.951649 2.914048 2.940498 3.984593 22 H 6.298818 4.947240 4.449694 5.193254 6.341813 23 H 6.330389 4.799297 4.333547 5.383184 6.740523 24 H 4.006486 2.581340 2.752489 4.075348 5.160632 25 H 2.179667 1.110334 2.133231 3.126636 3.592702 26 H 1.107418 2.173831 2.938421 3.142481 2.766331 27 H 2.180348 3.491356 3.932846 3.463594 2.180449 28 H 3.473435 3.913150 3.317753 2.145137 1.108320 29 H 3.939910 3.500328 2.128134 1.089604 2.192248 30 H 5.979434 4.690959 3.457752 3.911993 5.403207 16 17 18 19 20 16 C 0.000000 17 H 2.179463 0.000000 18 H 3.476162 2.582366 0.000000 19 H 2.180315 3.865370 4.278111 0.000000 20 H 1.106883 2.524399 3.832162 3.080909 0.000000 21 H 4.546520 5.657128 4.715778 4.911463 4.148382 22 H 6.464550 6.736091 5.282623 7.263483 5.951531 23 H 6.939800 6.821917 4.646689 7.415873 6.768931 24 H 5.076346 4.440737 1.933776 5.613886 5.248126 25 H 2.924172 2.424843 1.772367 4.372612 2.744044 26 H 2.171754 1.770261 2.415441 2.706492 3.088749 27 H 1.104599 2.497719 4.322817 2.438534 1.770252 28 H 2.177467 4.324698 4.898724 1.770318 2.432739 29 H 3.488006 5.000399 4.206466 2.618001 3.802124 30 H 6.204771 6.843226 4.824295 5.887151 6.267582 21 22 23 24 25 21 H 0.000000 22 H 2.837731 0.000000 23 H 4.067043 2.373319 0.000000 24 H 4.525668 4.270240 2.954778 0.000000 25 H 3.738715 4.332258 4.525416 2.755154 0.000000 26 H 5.613329 7.071707 6.814221 4.257076 3.076485 27 H 5.566677 7.533740 8.032254 6.051995 3.886029 28 H 3.978811 6.576158 7.281919 6.043116 4.330930 29 H 2.809365 5.282956 5.489422 4.638513 4.066117 30 H 3.083354 3.574270 2.821060 3.723730 4.900124 26 27 28 29 30 26 H 0.000000 27 H 2.521276 0.000000 28 H 3.816605 2.581696 0.000000 29 H 4.132339 4.341404 2.444317 0.000000 30 H 6.246521 7.258921 5.799522 3.509440 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7786258 0.6225195 0.5553843 Standard basis: VSTO-6G (5D, 7F) 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1585719408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Future Work\hnt14_IRCfuturetsPM6.chk" B after Tr= 0.000026 0.000113 -0.000217 Rot= 1.000000 -0.000038 0.000024 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670318680058E-01 A.U. after 10 cycles NFock= 9 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=8.80D-03 Max=9.61D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.26D-03 Max=2.33D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.05D-04 Max=4.02D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=5.61D-05 Max=1.17D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.33D-05 Max=1.90D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=2.08D-06 Max=2.47D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=4.07D-07 Max=5.72D-06 NDo= 93 LinEq1: Iter= 7 NonCon= 55 RMS=7.58D-08 Max=5.92D-07 NDo= 93 LinEq1: Iter= 8 NonCon= 1 RMS=1.13D-08 Max=7.40D-08 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.37D-09 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131461 0.000016097 -0.000037548 2 6 0.000101544 0.000004190 -0.000011697 3 6 0.000008776 -0.000001888 0.000008916 4 6 -0.000014805 -0.000032207 0.000049260 5 6 -0.000044630 -0.000002826 0.000002038 6 6 0.000036348 0.000027185 -0.000055681 7 1 0.000019443 -0.000001295 -0.000001830 8 1 0.000007683 0.000003245 -0.000004885 9 1 -0.000011702 0.000000765 0.000001106 10 1 0.000004166 0.000001701 -0.000004991 11 6 0.000025796 0.000037535 -0.000073157 12 6 -0.000008399 -0.000068030 0.000169960 13 6 -0.000008725 -0.000042345 0.000093337 14 6 -0.000031551 -0.000013011 0.000045159 15 6 -0.000056070 0.000017838 -0.000013224 16 6 -0.000138097 0.000084437 -0.000113655 17 1 0.000003234 0.000001098 -0.000021045 18 1 -0.000007043 -0.000049784 0.000049373 19 1 0.000005415 -0.000005694 0.000002578 20 1 -0.000036999 0.000019786 -0.000031721 21 1 0.000014735 0.000000248 0.000001907 22 1 0.000010285 0.000005600 -0.000012414 23 1 -0.000003500 0.000005739 -0.000008139 24 1 -0.000004924 -0.000003594 0.000003985 25 1 -0.000037558 -0.000017708 -0.000028318 26 1 0.000029588 -0.000009943 0.000015250 27 1 0.000019072 0.000012480 -0.000028207 28 1 -0.000005514 0.000007488 0.000001771 29 1 -0.000003291 0.000000251 0.000002218 30 1 -0.000004738 0.000002642 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169960 RMS 0.000041197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 23 Maximum DWI gradient std dev = 0.108136104 at pt 189 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.04809 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001288 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.090366 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02333 -11.04809 2 -0.02331 -10.87278 3 -0.02328 -10.69747 4 -0.02324 -10.52216 5 -0.02320 -10.34684 6 -0.02316 -10.17152 7 -0.02310 -9.99618 8 -0.02304 -9.82085 9 -0.02298 -9.64551 10 -0.02290 -9.47016 11 -0.02282 -9.29481 12 -0.02272 -9.11945 13 -0.02262 -8.94409 14 -0.02250 -8.76872 15 -0.02238 -8.59335 16 -0.02224 -8.41797 17 -0.02209 -8.24259 18 -0.02192 -8.06721 19 -0.02175 -7.89183 20 -0.02156 -7.71644 21 -0.02136 -7.54105 22 -0.02114 -7.36566 23 -0.02091 -7.19027 24 -0.02066 -7.01488 25 -0.02040 -6.83949 26 -0.02013 -6.66410 27 -0.01984 -6.48870 28 -0.01953 -6.31331 29 -0.01921 -6.13792 30 -0.01888 -5.96252 31 -0.01853 -5.78713 32 -0.01817 -5.61174 33 -0.01779 -5.43634 34 -0.01740 -5.26095 35 -0.01700 -5.08556 36 -0.01658 -4.91016 37 -0.01614 -4.73477 38 -0.01569 -4.55938 39 -0.01523 -4.38399 40 -0.01475 -4.20860 41 -0.01426 -4.03321 42 -0.01375 -3.85782 43 -0.01323 -3.68243 44 -0.01270 -3.50705 45 -0.01215 -3.33166 46 -0.01159 -3.15629 47 -0.01101 -2.98092 48 -0.01041 -2.80555 49 -0.00980 -2.63020 50 -0.00917 -2.45486 51 -0.00851 -2.27952 52 -0.00783 -2.10420 53 -0.00712 -1.92887 54 -0.00639 -1.75355 55 -0.00563 -1.57823 56 -0.00484 -1.40289 57 -0.00404 -1.22755 58 -0.00323 -1.05220 59 -0.00244 -0.87685 60 -0.00170 -0.70149 61 -0.00104 -0.52612 62 -0.00050 -0.35076 63 -0.00013 -0.17541 64 0.00000 0.00000 65 -0.00015 0.17541 66 -0.00063 0.35077 67 -0.00148 0.52614 68 -0.00270 0.70152 69 -0.00429 0.87690 70 -0.00623 1.05228 71 -0.00848 1.22766 72 -0.01100 1.40304 73 -0.01374 1.57842 74 -0.01665 1.75380 75 -0.01970 1.92918 76 -0.02284 2.10456 77 -0.02603 2.27994 78 -0.02924 2.45532 79 -0.03242 2.63070 80 -0.03554 2.80608 81 -0.03857 2.98145 82 -0.04147 3.15683 83 -0.04420 3.33219 84 -0.04673 3.50754 85 -0.04904 3.68286 86 -0.05111 3.85815 87 -0.05294 4.03338 88 -0.05454 4.20855 89 -0.05594 4.38368 90 -0.05718 4.55882 91 -0.05831 4.73401 92 -0.05936 4.90926 93 -0.06033 5.08456 94 -0.06126 5.25988 95 -0.06214 5.43523 96 -0.06298 5.61059 97 -0.06378 5.78595 98 -0.06456 5.96133 99 -0.06530 6.13671 100 -0.06602 6.31209 101 -0.06671 6.48747 102 -0.06737 6.66286 103 -0.06800 6.83824 104 -0.06862 7.01363 105 -0.06920 7.18902 106 -0.06976 7.36440 107 -0.07030 7.53979 108 -0.07082 7.71517 109 -0.07131 7.89056 110 -0.07179 8.06594 111 -0.07224 8.24133 112 -0.07267 8.41671 113 -0.07309 8.59209 114 -0.07348 8.76747 115 -0.07386 8.94285 116 -0.07422 9.11823 117 -0.07456 9.29361 118 -0.07489 9.46899 119 -0.07521 9.64437 120 -0.07551 9.81975 121 -0.07580 9.99513 122 -0.07607 10.17051 123 -0.07633 10.34590 124 -0.07658 10.52128 125 -0.07682 10.69666 126 -0.07705 10.87204 127 -0.07727 11.04743 128 -0.07747 11.22281 129 -0.07767 11.39820 130 -0.07785 11.57359 131 -0.07802 11.74898 132 -0.07819 11.92437 133 -0.07834 12.09976 134 -0.07849 12.27515 135 -0.07862 12.45054 136 -0.07875 12.62593 137 -0.07886 12.80132 138 -0.07897 12.97672 139 -0.07906 13.15211 140 -0.07915 13.32750 141 -0.07922 13.50289 142 -0.07929 13.67828 143 -0.07935 13.85366 144 -0.07940 14.02903 145 -0.07944 14.20437 146 -0.07947 14.37965 147 -0.07949 14.55477 -------------------------------------------------------------------------- Total number of points: 146 Total number of gradient calculations: 147 Total number of Hessian calculations: 147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341181 -0.458812 1.244532 2 6 0 1.875793 -1.657762 0.324576 3 6 0 1.691536 -0.958738 -0.976830 4 6 0 0.887078 0.151917 -0.862199 5 6 0 1.776406 1.344918 -0.658792 6 6 0 2.701207 0.886384 0.535127 7 1 0 1.522260 -0.260864 1.959507 8 1 0 2.639160 -2.449154 0.280168 9 1 0 2.392068 1.591028 -1.540226 10 1 0 2.709686 1.682058 1.298550 11 6 0 -2.572027 1.293943 0.465528 12 6 0 -1.039402 1.276252 0.371869 13 6 0 -0.508229 0.116301 -0.432026 14 6 0 -1.279734 -0.939833 -0.763823 15 6 0 -2.720780 -1.074209 -0.380265 16 6 0 -3.121611 -0.110010 0.746371 17 1 0 -2.893206 1.996856 1.255299 18 1 0 -0.685355 2.233769 -0.062986 19 1 0 -3.347540 -0.886808 -1.278305 20 1 0 -2.727079 -0.480328 1.711979 21 1 0 0.960163 -2.112480 0.737606 22 1 0 3.215562 -0.782617 1.831842 23 1 0 3.731262 0.804728 0.144527 24 1 0 1.218302 2.259751 -0.401967 25 1 0 -0.599354 1.222257 1.389849 26 1 0 -2.997834 1.676311 -0.482553 27 1 0 -4.220862 -0.079722 0.850631 28 1 0 -2.934781 -2.117947 -0.074997 29 1 0 -0.882286 -1.764673 -1.354509 30 1 0 2.525741 -0.988468 -1.669183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581261 0.000000 3 C 2.367787 1.488705 0.000000 4 C 2.631676 2.379271 1.376172 0.000000 5 C 2.682360 3.161167 2.327055 1.501842 0.000000 6 C 1.562827 2.682969 2.590352 2.404792 1.578275 7 H 1.104991 2.179291 3.022873 2.921621 3.081983 8 H 2.231647 1.100456 2.167804 3.337718 4.002621 9 H 3.458224 3.781358 2.703603 2.189922 1.102967 10 H 2.173025 3.577485 3.631499 3.214353 2.194507 11 C 5.274335 5.339994 5.033184 3.877175 4.491722 12 C 3.898760 4.136307 3.777856 2.549191 2.999292 13 C 3.355703 3.066481 2.508284 1.460548 2.603936 14 C 4.168441 3.414291 2.978956 2.428306 3.817213 15 C 5.351834 4.686770 4.453960 3.840870 5.114141 16 C 5.496538 5.248570 5.182292 4.327319 5.299233 17 H 5.781802 6.079953 5.893878 4.709368 5.088619 18 H 4.256703 4.674794 4.083727 2.728625 2.684270 19 H 6.237743 5.517862 5.048599 4.379964 5.623097 20 H 5.089816 4.949511 5.194491 4.481992 5.406797 21 H 2.213324 1.102606 2.192104 2.773483 3.817039 22 H 1.101964 2.198343 3.200362 3.681446 3.577825 23 H 2.176894 3.088534 2.920229 3.086914 2.181418 24 H 3.370816 4.038201 3.303497 2.182771 1.101980 25 H 3.390260 3.944068 3.950455 2.902900 3.139461 26 H 6.003887 5.959844 5.401665 4.190519 4.788971 27 H 6.584776 6.319505 6.250499 5.392448 6.346273 28 H 5.685918 4.849025 4.853852 4.514263 5.876013 29 H 4.341777 3.230752 2.723368 2.654494 4.149967 30 H 2.967210 2.201242 1.084497 2.153351 2.650865 6 7 8 9 10 6 C 0.000000 7 H 2.175996 0.000000 8 H 3.345844 2.975946 0.000000 9 H 2.213409 4.053913 4.438239 0.000000 10 H 1.102716 2.371032 4.255465 2.857939 0.000000 11 C 5.289418 4.627373 6.418847 5.362234 5.361068 12 C 3.764413 3.383110 5.236304 3.940835 3.883179 13 C 3.439316 3.159837 4.122479 3.437245 3.975106 14 C 4.568395 3.965942 4.327320 4.526610 5.200305 15 C 5.837791 4.913191 5.572755 5.881345 6.317071 16 C 5.911229 4.802082 6.235016 6.206667 6.125393 17 H 5.748848 5.008947 7.164143 5.992811 5.611896 18 H 3.693506 3.897081 5.753253 3.473599 3.699252 19 H 6.558970 5.881342 6.380465 6.257106 7.066063 20 H 5.720067 4.262195 5.892612 6.408824 5.865599 21 H 3.473532 2.288553 1.772464 4.577647 4.215923 22 H 2.175223 1.776456 2.348889 4.205137 2.571951 23 H 1.104649 3.051120 3.434943 2.291310 1.773440 24 H 2.227844 3.467341 4.965676 1.766509 2.334462 25 H 3.425940 2.650548 5.019823 4.203563 3.342080 26 H 5.842835 5.490679 7.026870 5.493359 5.978975 27 H 6.996280 5.851997 7.280078 7.227617 7.164984 28 H 6.415810 5.239578 5.595056 6.654225 6.941662 29 H 4.841513 4.361879 3.942241 4.692187 5.641005 30 H 2.899111 3.834551 2.438532 2.586175 3.996622 11 12 13 14 15 11 C 0.000000 12 C 1.535586 0.000000 13 C 2.540021 1.507939 0.000000 14 C 2.858510 2.501717 1.349343 0.000000 15 C 2.519055 2.986203 2.513040 1.497259 0.000000 16 C 1.533623 2.529342 2.875691 2.522261 1.536117 17 H 1.104980 2.176306 3.474430 3.912069 3.483711 18 H 2.173047 1.109634 2.156673 3.303969 3.896966 19 H 2.897939 3.567829 3.127955 2.131507 1.111046 20 H 2.173872 2.780238 3.142613 2.904401 2.174907 21 H 4.914683 3.951649 2.914048 2.940498 3.984593 22 H 6.298818 4.947240 4.449694 5.193254 6.341813 23 H 6.330389 4.799297 4.333547 5.383184 6.740523 24 H 4.006486 2.581340 2.752489 4.075348 5.160632 25 H 2.179667 1.110334 2.133231 3.126636 3.592702 26 H 1.107418 2.173831 2.938421 3.142481 2.766331 27 H 2.180348 3.491356 3.932846 3.463594 2.180449 28 H 3.473435 3.913150 3.317753 2.145137 1.108320 29 H 3.939910 3.500328 2.128134 1.089604 2.192248 30 H 5.979434 4.690959 3.457752 3.911993 5.403207 16 17 18 19 20 16 C 0.000000 17 H 2.179463 0.000000 18 H 3.476162 2.582366 0.000000 19 H 2.180315 3.865370 4.278111 0.000000 20 H 1.106883 2.524399 3.832162 3.080909 0.000000 21 H 4.546520 5.657128 4.715778 4.911463 4.148382 22 H 6.464550 6.736091 5.282623 7.263483 5.951531 23 H 6.939800 6.821917 4.646689 7.415873 6.768931 24 H 5.076346 4.440737 1.933776 5.613886 5.248126 25 H 2.924172 2.424843 1.772367 4.372612 2.744044 26 H 2.171754 1.770261 2.415441 2.706492 3.088749 27 H 1.104599 2.497719 4.322817 2.438534 1.770252 28 H 2.177467 4.324698 4.898724 1.770318 2.432739 29 H 3.488006 5.000399 4.206466 2.618001 3.802124 30 H 6.204771 6.843226 4.824295 5.887151 6.267582 21 22 23 24 25 21 H 0.000000 22 H 2.837731 0.000000 23 H 4.067043 2.373319 0.000000 24 H 4.525668 4.270240 2.954778 0.000000 25 H 3.738715 4.332258 4.525416 2.755154 0.000000 26 H 5.613329 7.071707 6.814221 4.257076 3.076485 27 H 5.566677 7.533740 8.032254 6.051995 3.886029 28 H 3.978811 6.576158 7.281919 6.043116 4.330930 29 H 2.809365 5.282956 5.489422 4.638513 4.066117 30 H 3.083354 3.574270 2.821060 3.723730 4.900124 26 27 28 29 30 26 H 0.000000 27 H 2.521276 0.000000 28 H 3.816605 2.581696 0.000000 29 H 4.132339 4.341404 2.444317 0.000000 30 H 6.246521 7.258921 5.799522 3.509440 0.000000 Symmetry turned off by external request. Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7786258 0.6225195 0.5553843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46853 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.27567 -0.17219 0.30432 -0.11615 -0.13007 2 1PX -0.02356 0.00456 0.00038 -0.04086 0.03742 3 1PY 0.01323 -0.00652 -0.06397 -0.09822 0.12916 4 1PZ -0.07737 0.04385 -0.01972 -0.01039 0.00385 5 2 C 1S 0.27789 -0.16251 0.33102 0.14179 -0.32271 6 1PX -0.00649 -0.01043 0.03516 -0.04254 -0.00291 7 1PY 0.09595 -0.05165 0.02923 -0.00671 -0.00136 8 1PZ -0.03026 0.01279 0.03044 -0.05767 -0.00607 9 3 C 1S 0.32741 -0.16838 0.08149 0.19510 -0.10779 10 1PX -0.03343 -0.01386 0.07146 -0.07223 -0.01471 11 1PY 0.08685 -0.03298 -0.10618 -0.00609 0.09841 12 1PZ 0.09192 -0.04739 0.08421 0.03067 -0.08649 13 4 C 1S 0.38753 -0.10185 -0.25846 0.17167 0.07228 14 1PX 0.05628 -0.11982 0.08403 -0.11134 0.07424 15 1PY -0.02632 0.01561 -0.10087 -0.15084 0.09886 16 1PZ 0.06082 -0.00553 -0.01738 -0.00298 -0.02300 17 5 C 1S 0.30928 -0.14468 -0.23843 -0.22845 0.32988 18 1PX -0.01700 -0.02368 0.07601 -0.06445 0.04475 19 1PY -0.09544 0.04878 0.00576 -0.03618 -0.00119 20 1PZ 0.03579 -0.01793 0.02234 -0.05671 0.01867 21 6 C 1S 0.28220 -0.17256 0.05362 -0.30954 0.23685 22 1PX -0.05955 0.02357 0.03567 0.00767 -0.01917 23 1PY -0.04647 0.03088 -0.08998 -0.02770 0.08211 24 1PZ -0.03680 0.01638 0.07808 0.00905 -0.07254 25 7 H 1S 0.11712 -0.06604 0.12305 -0.05044 -0.06264 26 8 H 1S 0.09555 -0.06122 0.15267 0.05331 -0.14796 27 9 H 1S 0.11618 -0.06095 -0.09485 -0.10263 0.15566 28 10 H 1S 0.10468 -0.06373 0.01901 -0.15019 0.11287 29 11 C 1S 0.13592 0.35505 0.02097 -0.31269 -0.24003 30 1PX 0.03194 0.03529 -0.10124 -0.00420 -0.08806 31 1PY -0.02859 -0.08199 -0.06833 -0.00312 -0.06155 32 1PZ -0.00593 -0.00627 0.01418 -0.02525 -0.00762 33 12 C 1S 0.19611 0.29193 -0.27505 -0.16762 -0.31420 34 1PX 0.01118 -0.08081 -0.07856 0.08628 0.04538 35 1PY -0.04184 -0.05453 0.01780 -0.07845 -0.01867 36 1PZ -0.02597 -0.01653 0.04583 -0.05197 -0.01458 37 13 C 1S 0.28426 0.22753 -0.30517 0.29490 -0.07485 38 1PX 0.04458 -0.13600 -0.06853 0.00938 0.00454 39 1PY -0.00727 -0.00364 -0.08328 -0.17643 -0.09042 40 1PZ 0.00029 0.02989 -0.00468 -0.08807 -0.06332 41 14 C 1S 0.17731 0.27470 0.00900 0.38450 0.17731 42 1PX 0.03437 -0.06238 -0.13865 0.07492 -0.10900 43 1PY 0.05624 0.06823 -0.08741 0.03826 -0.05699 44 1PZ 0.02687 0.05457 0.00653 0.00047 -0.00154 45 15 C 1S 0.11482 0.33563 0.28877 0.12382 0.34892 46 1PX 0.02834 0.03821 -0.03420 0.09992 0.00948 47 1PY 0.02879 0.07293 0.01249 -0.03943 -0.02383 48 1PZ 0.01146 0.04016 0.03571 -0.06040 -0.00595 49 16 C 1S 0.11926 0.36460 0.26323 -0.17437 0.10901 50 1PX 0.02960 0.06266 -0.01284 0.00400 -0.01983 51 1PY 0.01106 0.02367 -0.05045 -0.09741 -0.13230 52 1PZ -0.02219 -0.06194 -0.04028 -0.02775 -0.05634 53 17 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 54 18 H 1S 0.08742 0.09998 -0.14686 -0.09171 -0.13177 55 19 H 1S 0.04424 0.13400 0.12603 0.04810 0.15393 56 20 H 1S 0.05077 0.14994 0.10641 -0.07391 0.04176 57 21 H 1S 0.11003 -0.05489 0.13399 0.07797 -0.14498 58 22 H 1S 0.09925 -0.06661 0.14506 -0.05874 -0.06282 59 23 H 1S 0.11404 -0.07395 0.03188 -0.13848 0.10877 60 24 H 1S 0.12043 -0.03656 -0.13427 -0.11447 0.13084 61 25 H 1S 0.08675 0.11054 -0.11666 -0.08255 -0.13802 62 26 H 1S 0.05599 0.14709 0.01169 -0.12895 -0.09654 63 27 H 1S 0.04119 0.13687 0.12424 -0.08429 0.05547 64 28 H 1S 0.04022 0.12321 0.13306 0.05759 0.16785 65 29 H 1S 0.06767 0.07839 0.01148 0.17913 0.08150 66 30 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.34741 -0.11021 0.19095 -0.09181 0.29963 2 1PX -0.04899 -0.04637 -0.04452 -0.05070 -0.04698 3 1PY -0.07800 -0.12959 -0.06462 -0.15251 -0.07769 4 1PZ -0.06466 -0.04063 0.08761 -0.02038 0.15028 5 2 C 1S 0.05277 0.25112 0.00219 0.29180 -0.12720 6 1PX -0.04182 0.01952 -0.00186 -0.00582 0.01250 7 1PY -0.00760 -0.08475 0.01801 -0.15902 0.09677 8 1PZ -0.15035 -0.00109 0.14664 0.10165 0.17961 9 3 C 1S 0.36066 -0.02293 -0.21213 -0.26697 -0.13300 10 1PX -0.02098 0.10309 -0.07315 0.01959 -0.08017 11 1PY 0.07996 -0.11001 0.04251 -0.14690 0.15245 12 1PZ -0.01563 0.05655 0.04060 0.09784 -0.03562 13 4 C 1S 0.25430 -0.15952 0.17111 -0.14103 0.17847 14 1PX 0.17496 0.09461 -0.15007 -0.09741 0.06325 15 1PY -0.06918 0.13996 0.12872 0.17300 0.09816 16 1PZ -0.05086 0.00940 0.07284 0.02721 -0.03638 17 5 C 1S 0.11674 0.21123 0.01507 0.31518 0.12988 18 1PX -0.05669 -0.01927 -0.16340 0.01911 -0.15142 19 1PY -0.07303 0.09669 -0.00974 0.17291 -0.04012 20 1PZ -0.09947 -0.03923 -0.02734 -0.03189 -0.12666 21 6 C 1S -0.28932 -0.14853 -0.18792 -0.07700 -0.29045 22 1PX -0.04188 -0.05013 -0.07467 -0.04824 -0.12972 23 1PY 0.04146 0.05837 -0.06836 0.11616 -0.13289 24 1PZ -0.12689 -0.10004 0.05235 -0.11720 0.02359 25 7 H 1S -0.17108 -0.05576 0.13539 -0.04356 0.20456 26 8 H 1S 0.01433 0.15648 -0.01010 0.19569 -0.09892 27 9 H 1S 0.06901 0.11873 -0.03668 0.18728 0.06137 28 10 H 1S -0.16542 -0.08271 -0.09341 -0.03360 -0.18259 29 11 C 1S 0.15243 -0.16532 -0.29035 0.09021 0.23288 30 1PX -0.09487 0.16781 -0.02872 -0.12456 -0.06099 31 1PY -0.03678 0.05901 -0.14335 -0.03981 0.14255 32 1PZ 0.03148 -0.04308 0.03158 0.01938 -0.03719 33 12 C 1S -0.13502 0.28860 0.02372 -0.22346 -0.11989 34 1PX -0.06179 0.08121 0.20577 -0.04887 -0.11660 35 1PY 0.04816 0.08010 -0.07273 -0.05986 0.09667 36 1PZ 0.03626 0.01691 -0.03801 -0.04254 0.00234 37 13 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 38 1PX 0.12621 -0.07248 0.18097 -0.06643 0.08039 39 1PY 0.02813 0.18017 0.15758 -0.13602 -0.03445 40 1PZ -0.02006 0.11560 0.04322 -0.07200 -0.08651 41 14 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07120 42 1PX -0.02938 -0.21873 0.03086 0.13313 -0.07598 43 1PY -0.05524 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24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.99742 52 1PZ 0.00000 1.06484 53 17 H 1S 0.00000 0.00000 0.87816 54 18 H 1S 0.00000 0.00000 0.00000 0.86327 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.86042 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86772 57 21 H 1S 0.00000 0.85692 58 22 H 1S 0.00000 0.00000 0.87736 59 23 H 1S 0.00000 0.00000 0.00000 0.87276 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.86296 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.85804 62 26 H 1S 0.00000 0.86680 63 27 H 1S 0.00000 0.00000 0.87777 64 28 H 1S 0.00000 0.00000 0.00000 0.86782 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.85445 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.86144 Gross orbital populations: 1 1 1 C 1S 1.10093 2 1PX 1.12188 3 1PY 0.98068 4 1PZ 1.04686 5 2 C 1S 1.08790 6 1PX 1.12389 7 1PY 1.02631 8 1PZ 0.98920 9 3 C 1S 1.12152 10 1PX 1.05682 11 1PY 1.04608 12 1PZ 0.98869 13 4 C 1S 1.10285 14 1PX 0.95028 15 1PY 0.97210 16 1PZ 0.98848 17 5 C 1S 1.09267 18 1PX 1.06151 19 1PY 1.04638 20 1PZ 1.05931 21 6 C 1S 1.09989 22 1PX 1.07592 23 1PY 1.02903 24 1PZ 1.04084 25 7 H 1S 0.86933 26 8 H 1S 0.87180 27 9 H 1S 0.85714 28 10 H 1S 0.87746 29 11 C 1S 1.08530 30 1PX 0.99659 31 1PY 1.02617 32 1PZ 1.13760 33 12 C 1S 1.08479 34 1PX 1.00865 35 1PY 1.06591 36 1PZ 1.11049 37 13 C 1S 1.09166 38 1PX 0.95158 39 1PY 0.96461 40 1PZ 0.97809 41 14 C 1S 1.11406 42 1PX 0.98657 43 1PY 1.03397 44 1PZ 1.05206 45 15 C 1S 1.08079 46 1PX 1.02067 47 1PY 1.08090 48 1PZ 1.06961 49 16 C 1S 1.08552 50 1PX 1.10050 51 1PY 0.99742 52 1PZ 1.06484 53 17 H 1S 0.87816 54 18 H 1S 0.86327 55 19 H 1S 0.86042 56 20 H 1S 0.86772 57 21 H 1S 0.85692 58 22 H 1S 0.87736 59 23 H 1S 0.87276 60 24 H 1S 0.86296 61 25 H 1S 0.85804 62 26 H 1S 0.86680 63 27 H 1S 0.87777 64 28 H 1S 0.86782 65 29 H 1S 0.85445 66 30 H 1S 0.86144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250365 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.227300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.213107 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.013712 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259874 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245684 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857137 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245667 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269830 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.985933 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.186654 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.251976 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.248280 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.878162 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863268 19 H 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.860420 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867718 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856918 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877364 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872765 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862964 25 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 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 H 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 H 0.858045 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866795 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877770 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867821 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.854448 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861440 Mulliken charges: 1 1 C -0.250365 2 C -0.227300 3 C -0.213107 4 C -0.013712 5 C -0.259874 6 C -0.245684 7 H 0.130673 8 H 0.128203 9 H 0.142863 10 H 0.122539 11 C -0.245667 12 C -0.269830 13 C 0.014067 14 C -0.186654 15 C -0.251976 16 C -0.248280 17 H 0.121838 18 H 0.136732 19 H 0.139580 20 H 0.132282 21 H 0.143082 22 H 0.122636 23 H 0.127235 24 H 0.137036 25 H 0.141955 26 H 0.133205 27 H 0.122230 28 H 0.132179 29 H 0.145552 30 H 0.138560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002945 2 C 0.043985 3 C -0.074547 4 C -0.013712 5 C 0.020025 6 C 0.004091 11 C 0.009377 12 C 0.008858 13 C 0.014067 14 C -0.041103 15 C 0.019783 16 C 0.006232 APT charges: 1 1 C -0.250365 2 C -0.227300 3 C -0.213107 4 C -0.013712 5 C -0.259874 6 C -0.245684 7 H 0.130673 8 H 0.128203 9 H 0.142863 10 H 0.122539 11 C -0.245667 12 C -0.269830 13 C 0.014067 14 C -0.186654 15 C -0.251976 16 C -0.248280 17 H 0.121838 18 H 0.136732 19 H 0.139580 20 H 0.132282 21 H 0.143082 22 H 0.122636 23 H 0.127235 24 H 0.137036 25 H 0.141955 26 H 0.133205 27 H 0.122230 28 H 0.132179 29 H 0.145552 30 H 0.138560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002945 2 C 0.043985 3 C -0.074547 4 C -0.013712 5 C 0.020025 6 C 0.004091 11 C 0.009377 12 C 0.008858 13 C 0.014067 14 C -0.041103 15 C 0.019783 16 C 0.006232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.6617 Z= 1.1849 Tot= 1.3881 N-N= 4.131585719408D+02 E-N=-7.424938733258D+02 KE=-4.349036493036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096571 -1.161533 2 O -1.066180 -1.131143 3 O -0.966870 -1.029375 4 O -0.958478 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959226 7 O -0.804000 -0.855845 8 O -0.781642 -0.832468 9 O -0.757510 -0.813231 10 O -0.732967 -0.789992 11 O -0.666306 -0.721172 12 O -0.631686 -0.680792 13 O -0.594301 -0.633493 14 O -0.577186 -0.625190 15 O -0.553247 -0.580145 16 O -0.548536 -0.596555 17 O -0.537876 -0.580160 18 O -0.527630 -0.573563 19 O -0.507877 -0.546069 20 O -0.496863 -0.517153 21 O -0.477746 -0.526521 22 O -0.477088 -0.515518 23 O -0.468535 -0.483755 24 O -0.462699 -0.501894 25 O -0.445107 -0.508435 26 O -0.435711 -0.472852 27 O -0.426468 -0.455667 28 O -0.415968 -0.482825 29 O -0.409993 -0.470450 30 O -0.405936 -0.446082 31 O -0.395822 -0.448419 32 O -0.354077 -0.425739 33 O -0.282946 -0.362812 34 V 0.007711 -0.330748 35 V 0.076095 -0.290248 36 V 0.141911 -0.229169 37 V 0.145411 -0.234306 38 V 0.149520 -0.223352 39 V 0.154152 -0.215230 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172568 -0.228502 43 V 0.178348 -0.230888 44 V 0.182608 -0.237352 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204341 -0.260565 48 V 0.206898 -0.270709 49 V 0.211843 -0.255779 50 V 0.214444 -0.263314 51 V 0.218285 -0.253917 52 V 0.223947 -0.252085 53 V 0.225479 -0.249583 54 V 0.227542 -0.250515 55 V 0.230470 -0.238515 56 V 0.232032 -0.267983 57 V 0.234445 -0.235717 58 V 0.237026 -0.267257 59 V 0.239810 -0.259284 60 V 0.240570 -0.276965 61 V 0.240974 -0.272813 62 V 0.241693 -0.261238 63 V 0.244525 -0.254358 64 V 0.245782 -0.259632 65 V 0.250317 -0.250401 66 V 0.252476 -0.245674 Total kinetic energy from orbitals=-4.349036493036D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.619 0.145 71.988 -0.334 5.535 47.368 This type of calculation cannot be archived. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 7 minutes 47.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 16:00:23 2018.