Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9040. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_en do_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=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=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60106 0.70604 1.45176 C 0.5997 -0.7019 1.4534 C 0.98889 -1.35633 0.29237 C 2.07997 -0.77312 -0.57367 C 2.082 0.76943 -0.57499 C 0.99246 1.35708 0.28977 H 0.83402 -2.42987 0.19209 H 0.13748 -1.24593 2.27181 H 0.13947 1.25279 2.26874 H 3.05315 -1.1398 -0.18202 H 2.01637 -1.1595 -1.60772 H 3.0561 1.13412 -0.18371 H 2.01981 1.15432 -1.60967 H 0.83869 2.43034 0.18598 C -2.40422 0.00135 0.32785 C -0.62256 -0.70098 -0.95453 C -0.62242 0.69838 -0.95701 H -2.23847 0.00296 1.41312 H -0.29583 -1.41676 -1.68452 H -0.29378 1.41214 -1.68792 H -3.4496 0.0014 -0.00521 O -1.74856 1.16453 -0.24548 O -1.74978 -1.16402 -0.24211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601057 0.706038 1.451755 2 6 0 0.599698 -0.701896 1.453402 3 6 0 0.988886 -1.356332 0.292365 4 6 0 2.079974 -0.773123 -0.573670 5 6 0 2.082001 0.769433 -0.574989 6 6 0 0.992459 1.357075 0.289770 7 1 0 0.834019 -2.429865 0.192091 8 1 0 0.137483 -1.245927 2.271807 9 1 0 0.139472 1.252790 2.268740 10 1 0 3.053150 -1.139796 -0.182022 11 1 0 2.016373 -1.159500 -1.607720 12 1 0 3.056104 1.134120 -0.183705 13 1 0 2.019812 1.154322 -1.609668 14 1 0 0.838690 2.430344 0.185977 15 6 0 -2.404219 0.001350 0.327853 16 6 0 -0.622557 -0.700977 -0.954528 17 6 0 -0.622415 0.698378 -0.957006 18 1 0 -2.238468 0.002960 1.413121 19 1 0 -0.295832 -1.416762 -1.684520 20 1 0 -0.293775 1.412144 -1.687918 21 1 0 -3.449602 0.001403 -0.005213 22 8 0 -1.748564 1.164531 -0.245480 23 8 0 -1.749778 -1.164020 -0.242106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407936 0.000000 3 C 2.397492 1.388438 0.000000 4 C 2.911608 2.511038 1.510173 0.000000 5 C 2.510957 2.911426 2.542849 1.542558 0.000000 6 C 1.388256 2.397428 2.713411 2.542825 1.510044 7 H 3.387464 2.152136 1.089271 2.209884 3.518718 8 H 2.167384 1.086001 2.157607 3.477579 3.993379 9 H 1.086031 2.167344 3.381579 3.993641 3.477621 10 H 3.476937 2.980905 2.129112 1.111264 2.177776 11 H 3.852757 3.403944 2.169054 1.105709 2.188978 12 H 2.980812 3.476349 3.271450 2.177723 1.111295 13 H 3.403841 3.852878 3.314200 2.189054 1.105698 14 H 2.152184 3.387390 3.791147 3.518530 2.209868 15 C 3.285030 3.284042 3.654822 4.639023 4.640177 16 C 3.044195 2.700377 2.140323 2.730189 3.101740 17 C 2.701679 3.043747 2.894659 3.100833 2.732188 18 H 2.925528 2.924659 3.676899 4.816491 4.817314 19 H 3.891903 3.340593 2.358437 2.700502 3.415347 20 H 3.340188 3.890418 3.637472 3.413448 2.701111 21 H 4.362007 4.361080 4.651040 5.612419 5.613657 22 O 2.934543 3.447330 3.760008 4.303477 3.864959 23 O 3.448580 2.933998 2.796949 3.863902 4.304832 6 7 8 9 10 6 C 0.000000 7 H 3.791511 0.000000 8 H 3.381579 2.492407 0.000000 9 H 2.157495 4.284485 2.498720 0.000000 10 H 3.271605 2.593989 3.812303 4.496690 0.000000 11 H 3.313913 2.500222 4.311430 4.936481 1.762926 12 H 2.128971 4.216737 4.495833 3.812520 2.273919 13 H 2.168969 4.183161 4.936619 4.311313 2.892912 14 H 1.089185 4.860215 4.284547 2.492677 4.217245 15 C 3.657439 4.051595 3.434371 3.435623 5.598666 16 C 2.896918 2.534838 3.359147 3.845432 3.781554 17 C 2.143863 3.636967 3.844867 3.360548 4.182016 18 H 3.678918 4.104842 2.818192 2.819354 5.643722 19 H 3.640287 2.413423 3.983650 4.790017 3.681018 20 H 2.359805 4.423504 4.788606 3.983496 4.470126 21 H 4.653683 4.929442 4.428073 4.429253 6.604497 22 O 2.799424 4.447571 3.962854 3.145437 5.326388 23 O 3.762802 2.909793 3.144554 3.964162 4.803365 11 12 13 14 15 11 H 0.000000 12 H 2.893018 0.000000 13 H 2.313825 1.762861 0.000000 14 H 4.182256 2.594954 2.499524 0.000000 15 C 4.963431 5.599999 4.965419 4.054208 0.000000 16 C 2.756965 4.182618 3.294458 3.638841 2.304796 17 C 3.292164 3.784094 2.759568 2.537902 2.304677 18 H 5.346070 5.644632 5.347507 4.106943 1.097854 19 H 2.327740 4.471568 3.460966 4.425621 3.241293 20 H 3.457827 3.682614 2.329223 2.414682 3.241550 21 H 5.813141 6.605991 5.815324 4.932115 1.097159 22 O 4.629424 4.805161 4.007714 2.912442 1.453129 23 O 4.006097 5.327416 4.631927 4.450042 1.453008 16 17 18 19 20 16 C 0.000000 17 C 1.399357 0.000000 18 H 2.951687 2.951734 0.000000 19 H 1.073306 2.260476 3.922349 0.000000 20 H 2.260805 1.073172 3.922254 2.828909 0.000000 21 H 3.063775 3.063441 1.865079 3.844155 3.844598 22 O 2.291454 1.411304 2.083317 3.293075 2.063577 23 O 1.411588 2.291409 2.083371 2.063588 3.293469 21 22 23 21 H 0.000000 22 O 2.074639 0.000000 23 O 2.074543 2.328554 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533328 1.0814120 0.9942633 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135833120254 1.334218459410 2.743419362047 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 1.133264982439 -1.326391213768 2.746531740988 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 1.868723716645 -2.563096025269 0.552489780841 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 3.930581223523 -1.460990737035 -1.084079190653 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 3.934411698394 1.454017647605 -1.086571739422 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 1.875475708118 2.564500091786 0.547585941526 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 1.576067499623 -4.591779389884 0.362999382592 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 0.259805217928 -2.354460811568 4.293093056773 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 0.263563883206 2.367430002018 4.287297266723 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 5.769617342620 -2.153902287359 -0.343971730160 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 H11 Shell 11 S 6 bf 29 - 29 3.810392751745 -2.191137451081 -3.038150498363 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 H12 Shell 12 S 6 bf 30 - 30 5.775199593616 2.143176201828 -0.347152139242 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 H13 Shell 13 S 6 bf 31 - 31 3.816891519916 2.181352449165 -3.041831684870 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 H14 Shell 14 S 6 bf 32 - 32 1.584894410390 4.592684568702 0.351445597016 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 C15 Shell 15 SP 6 bf 33 - 36 -4.543315473480 0.002551130279 0.619552381845 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 37 - 40 -1.176462232111 -1.324654555452 -1.803796506171 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 C17 Shell 17 SP 6 bf 41 - 44 -1.176193891000 1.319743157232 -1.808479247528 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 H18 Shell 18 S 6 bf 45 - 45 -4.230091477228 0.005593589353 2.670411682629 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 46 - 46 -0.559041461344 -2.677292175479 -3.183281465369 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 47 - 47 -0.555154294688 2.668565420198 -3.189702754768 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 48 - 48 -6.518803047455 0.002651285764 -0.009851142331 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 O22 Shell 22 SP 6 bf 49 - 52 -3.304307085823 2.200644663255 -0.463889971101 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.306601213348 -2.199679013202 -0.457514035128 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1403702018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615365476938E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.56D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01630 0.01792 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07827 0.31886 -0.02280 0.34832 -0.25989 2 1PX -0.00692 0.04178 0.00269 -0.00622 0.03288 3 1PY -0.01524 -0.05645 -0.01629 -0.08195 0.06081 4 1PZ -0.03264 -0.10640 0.01286 0.00601 -0.00156 5 2 C 1S 0.07834 0.31889 0.02230 0.34679 -0.26153 6 1PX -0.00692 0.04184 -0.00284 -0.00628 0.03254 7 1PY 0.01512 0.05609 -0.01644 0.08306 -0.05970 8 1PZ -0.03273 -0.10660 -0.01268 0.00648 -0.00066 9 3 C 1S 0.07856 0.34288 0.04716 0.07043 -0.02478 10 1PX -0.01944 0.03434 -0.01578 -0.03920 0.12751 11 1PY 0.02808 0.10650 -0.00229 0.03808 -0.01334 12 1PZ -0.00063 0.01477 -0.00399 0.14895 -0.11326 13 4 C 1S 0.05199 0.35860 0.01602 -0.16335 0.36023 14 1PX -0.01964 -0.06172 -0.00805 -0.01069 0.05299 15 1PY 0.00820 0.05611 -0.01031 -0.02694 0.06934 16 1PZ 0.00952 0.05329 0.00308 0.05518 -0.03101 17 5 C 1S 0.05194 0.35848 -0.01671 -0.16167 0.36224 18 1PX -0.01962 -0.06181 0.00809 -0.01113 0.05227 19 1PY -0.00817 -0.05592 -0.01020 0.02806 -0.06835 20 1PZ 0.00953 0.05338 -0.00315 0.05546 -0.03050 21 6 C 1S 0.07835 0.34264 -0.04761 0.07360 -0.02116 22 1PX -0.01939 0.03408 0.01558 -0.03936 0.12768 23 1PY -0.02803 -0.10659 -0.00209 -0.03759 0.01294 24 1PZ -0.00053 0.01506 0.00395 0.14902 -0.11332 25 7 H 1S 0.02767 0.11000 0.02644 0.00829 -0.01016 26 8 H 1S 0.02535 0.09111 0.01093 0.14454 -0.11138 27 9 H 1S 0.02532 0.09110 -0.01105 0.14521 -0.11067 28 10 H 1S 0.01688 0.13861 0.00614 -0.06412 0.16883 29 11 H 1S 0.02108 0.13607 0.00904 -0.10037 0.16200 30 12 H 1S 0.01687 0.13858 -0.00642 -0.06336 0.16975 31 13 H 1S 0.02105 0.13599 -0.00930 -0.09954 0.16299 32 14 H 1S 0.02758 0.10986 -0.02653 0.00976 -0.00843 33 15 C 1S 0.32743 -0.12257 0.00041 0.32555 0.30527 34 1PX 0.15191 -0.02443 -0.00002 -0.02600 -0.03263 35 1PY -0.00018 -0.00011 -0.24857 -0.00012 -0.00024 36 1PZ -0.11804 0.03796 0.00027 0.03216 0.00056 37 16 C 1S 0.29766 0.08261 0.15951 -0.34017 -0.26094 38 1PX -0.13700 0.09791 -0.12191 -0.00300 0.00084 39 1PY 0.07197 0.01722 -0.11242 -0.07140 -0.05823 40 1PZ 0.09553 -0.00349 0.07652 0.05896 0.00789 41 17 C 1S 0.29778 0.08207 -0.15940 -0.33964 -0.26032 42 1PX -0.13717 0.09800 0.12165 -0.00272 0.00117 43 1PY -0.07150 -0.01763 -0.11292 0.07197 0.05869 44 1PZ 0.09594 -0.00366 -0.07625 0.05862 0.00773 45 18 H 1S 0.10654 -0.03312 0.00014 0.16300 0.12556 46 19 H 1S 0.07465 0.05577 0.06659 -0.15781 -0.09828 47 20 H 1S 0.07464 0.05557 -0.06661 -0.15727 -0.09773 48 21 H 1S 0.09842 -0.04774 0.00015 0.15038 0.14923 49 22 O 1S 0.47007 -0.14705 -0.62320 0.04705 0.07214 50 1PX 0.06614 0.03273 -0.06256 -0.16003 -0.15761 51 1PY -0.21033 0.05239 0.08789 -0.04622 -0.05113 52 1PZ -0.02394 -0.00933 0.02665 0.13799 0.10548 53 23 O 1S 0.46955 -0.14603 0.62365 0.04752 0.07285 54 1PX 0.06628 0.03287 0.06253 -0.16030 -0.15797 55 1PY 0.21012 -0.05232 0.08812 0.04692 0.05178 56 1PZ -0.02442 -0.00927 -0.02671 0.13796 0.10547 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22643 -0.03993 -0.13026 0.27370 -0.19911 2 1PX -0.03174 -0.01980 -0.01681 -0.02354 0.07325 3 1PY -0.16111 0.00357 -0.08869 0.18268 0.22192 4 1PZ 0.09506 -0.00564 0.01073 -0.01490 -0.21629 5 2 C 1S 0.22646 -0.04039 0.13108 -0.27350 -0.19906 6 1PX 0.03147 -0.01987 0.01647 0.02390 0.07280 7 1PY -0.16137 -0.00321 -0.08791 0.18285 -0.22258 8 1PZ -0.09463 -0.00552 -0.00991 0.01474 -0.21576 9 3 C 1S 0.45048 -0.01761 0.08618 -0.05602 0.36700 10 1PX 0.02377 -0.03114 0.02994 0.18348 -0.01672 11 1PY -0.01794 0.00431 0.00724 -0.00374 -0.13522 12 1PZ 0.01947 -0.02984 0.10423 -0.23216 -0.02698 13 4 C 1S 0.25011 -0.05818 0.01009 0.35346 -0.14455 14 1PX -0.06399 -0.03206 0.00645 0.02899 -0.16674 15 1PY -0.14688 -0.00943 -0.00608 -0.19061 -0.15092 16 1PZ 0.05266 -0.01777 0.03323 -0.03588 0.11430 17 5 C 1S -0.24867 -0.05797 -0.00949 -0.35320 -0.14487 18 1PX 0.06393 -0.03203 -0.00591 -0.02930 -0.16646 19 1PY -0.14741 0.00962 -0.00677 -0.19067 0.15139 20 1PZ -0.05227 -0.01766 -0.03347 0.03603 0.11391 21 6 C 1S -0.45027 -0.01704 -0.08754 0.05555 0.36689 22 1PX -0.02308 -0.03105 -0.02956 -0.18352 -0.01684 23 1PY -0.01793 -0.00417 0.00638 -0.00298 0.13521 24 1PZ -0.01936 -0.02953 -0.10392 0.23222 -0.02745 25 7 H 1S 0.21566 -0.00764 0.02262 -0.02668 0.25163 26 8 H 1S 0.10205 -0.01405 0.07729 -0.17622 -0.13883 27 9 H 1S -0.10200 -0.01381 -0.07683 0.17637 -0.13888 28 10 H 1S 0.11764 -0.04297 0.01548 0.19991 -0.09825 29 11 H 1S 0.11819 -0.01049 -0.01813 0.21524 -0.09221 30 12 H 1S -0.11686 -0.04283 -0.01510 -0.19974 -0.09850 31 13 H 1S -0.11770 -0.01047 0.01837 -0.21508 -0.09231 32 14 H 1S -0.21563 -0.00729 -0.02362 0.02635 0.25168 33 15 C 1S 0.00253 0.44576 0.00012 -0.00002 0.03931 34 1PX -0.00026 -0.09707 -0.00020 -0.00008 -0.02293 35 1PY 0.06683 0.00034 -0.28195 -0.06837 -0.00059 36 1PZ 0.00013 0.08239 0.00043 0.00001 0.01778 37 16 C 1S 0.08120 0.24796 -0.34452 -0.06187 -0.04273 38 1PX 0.05097 0.12914 0.02477 0.01356 0.06137 39 1PY -0.06003 0.21343 0.23479 0.04151 -0.08034 40 1PZ 0.00369 -0.09997 0.04199 -0.01768 0.03686 41 17 C 1S -0.08533 0.24793 0.34491 0.06179 -0.04153 42 1PX -0.05054 0.12908 -0.02450 -0.01349 0.06103 43 1PY -0.05908 -0.21386 0.23440 0.04168 0.08126 44 1PZ -0.00294 -0.09924 -0.04277 0.01727 0.03633 45 18 H 1S 0.00121 0.23520 0.00006 -0.00007 0.01926 46 19 H 1S 0.07402 0.10070 -0.25982 -0.02608 0.01356 47 20 H 1S -0.07578 0.10068 0.25995 0.02622 0.01458 48 21 H 1S 0.00122 0.23732 0.00008 0.00003 0.02862 49 22 O 1S 0.09247 -0.36987 -0.11817 -0.03468 0.03673 50 1PX -0.05496 -0.09869 0.30261 0.08132 -0.01370 51 1PY -0.02229 -0.16906 0.06385 0.01488 0.03710 52 1PZ 0.02495 0.08023 -0.23247 -0.04238 0.03612 53 23 O 1S -0.09210 -0.37020 0.11766 0.03495 0.03705 54 1PX 0.05250 -0.09847 -0.30252 -0.08151 -0.01503 55 1PY -0.02165 0.16930 0.06499 0.01499 -0.03669 56 1PZ -0.02287 0.07959 0.23210 0.04222 0.03734 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 1 1 C 1S -0.05638 -0.00338 -0.03783 0.21854 -0.01542 2 1PX 0.08942 -0.15534 0.01913 -0.04422 0.08020 3 1PY -0.03134 0.11721 -0.17271 0.12313 0.05473 4 1PZ -0.16892 0.13699 -0.17072 0.14086 -0.04046 5 2 C 1S -0.05638 -0.00363 -0.03851 -0.21856 -0.01555 6 1PX 0.08944 -0.15553 0.01945 0.04446 0.08005 7 1PY 0.03079 -0.11641 0.17268 0.12243 -0.05495 8 1PZ -0.16905 0.13717 -0.17147 -0.14084 -0.04022 9 3 C 1S 0.01962 0.00392 -0.05502 0.21923 -0.01734 10 1PX 0.04748 -0.08984 -0.03967 -0.04699 0.05520 11 1PY 0.14478 -0.18790 0.24639 -0.16972 0.00406 12 1PZ 0.05175 -0.04175 -0.07167 -0.13931 0.12703 13 4 C 1S 0.00611 0.01753 -0.00548 -0.17286 0.00374 14 1PX -0.00553 0.06951 -0.17224 -0.17779 0.25779 15 1PY 0.06733 -0.07325 0.13873 0.06669 0.01823 16 1PZ 0.14643 -0.15177 -0.00260 0.06967 0.26305 17 5 C 1S 0.00576 0.01750 -0.00499 0.17286 0.00358 18 1PX -0.00585 0.06969 -0.17206 0.17884 0.25728 19 1PY -0.06722 0.07280 -0.13808 0.06637 -0.01860 20 1PZ 0.14656 -0.15196 -0.00235 -0.06918 0.26302 21 6 C 1S 0.01971 0.00391 -0.05560 -0.21921 -0.01722 22 1PX 0.04704 -0.08936 -0.03976 0.04688 0.05503 23 1PY -0.14454 0.18811 -0.24685 -0.16915 -0.00448 24 1PZ 0.05206 -0.04208 -0.07052 0.14003 0.12697 25 7 H 1S -0.09551 0.13318 -0.17522 0.23893 -0.02329 26 8 H 1S -0.14206 0.14854 -0.16124 -0.23317 -0.03042 27 9 H 1S -0.14205 0.14879 -0.16061 0.23339 -0.03044 28 10 H 1S 0.01675 0.03095 -0.13506 -0.18328 0.21560 29 11 H 1S -0.11121 0.11448 -0.02563 -0.13304 -0.18413 30 12 H 1S 0.01651 0.03089 -0.13446 0.18397 0.21525 31 13 H 1S -0.11138 0.11454 -0.02543 0.13272 -0.18408 32 14 H 1S -0.09533 0.13329 -0.17572 -0.23885 -0.02374 33 15 C 1S -0.09628 0.00944 0.03675 0.00009 0.12414 34 1PX 0.26673 0.28870 0.05816 -0.00038 -0.19114 35 1PY -0.00022 0.00021 0.00043 -0.16709 0.00128 36 1PZ -0.09168 0.34020 0.35263 -0.00018 0.27758 37 16 C 1S -0.06103 -0.01203 0.03064 0.04217 0.04300 38 1PX -0.09790 0.01038 0.16214 0.12380 -0.17934 39 1PY 0.25602 -0.00554 -0.10645 -0.03106 -0.14711 40 1PZ 0.21733 0.18949 0.04931 -0.05821 0.02831 41 17 C 1S -0.06104 -0.01201 0.03046 -0.04224 0.04370 42 1PX -0.09811 0.01030 0.16224 -0.12420 -0.17817 43 1PY -0.25532 0.00617 0.10657 -0.03062 0.14767 44 1PZ 0.21808 0.18940 0.04885 0.05874 0.02714 45 18 H 1S -0.09478 0.25500 0.25122 -0.00029 0.23584 46 19 H 1S -0.25944 -0.07180 0.07359 0.09668 0.02632 47 20 H 1S -0.25943 -0.07163 0.07380 -0.09706 0.02732 48 21 H 1S -0.19920 -0.24052 -0.08257 0.00032 0.13926 49 22 O 1S -0.14885 -0.06992 0.10825 0.02463 -0.07318 50 1PX 0.08762 0.24893 0.10149 0.14164 0.24177 51 1PY -0.26463 -0.04481 0.20152 0.03998 0.08533 52 1PZ 0.05566 0.19892 0.18905 -0.12656 -0.14483 53 23 O 1S -0.14880 -0.06996 0.10819 -0.02516 -0.07278 54 1PX 0.08787 0.24872 0.10122 -0.14153 0.24304 55 1PY 0.26459 0.04519 -0.20088 0.04100 -0.08656 56 1PZ 0.05482 0.19910 0.18960 0.12577 -0.14533 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09963 -0.00568 0.00204 -0.02682 0.04400 2 1PX -0.06437 0.04436 -0.01757 -0.14713 0.11238 3 1PY 0.05550 0.05088 0.29045 0.02293 -0.18268 4 1PZ 0.09876 0.07258 -0.24711 0.25216 -0.18174 5 2 C 1S -0.09967 -0.00531 0.00224 0.02613 0.04450 6 1PX 0.06427 0.04395 -0.01831 0.14470 0.11536 7 1PY 0.05440 -0.05102 -0.29106 0.02077 0.18241 8 1PZ -0.09885 0.07324 -0.24649 -0.24947 -0.18673 9 3 C 1S 0.12104 -0.01436 -0.01832 0.07825 -0.01412 10 1PX 0.05730 0.08511 -0.27308 0.11158 -0.04502 11 1PY -0.06490 -0.03488 0.03187 0.41152 -0.01173 12 1PZ 0.00132 0.04446 0.29783 0.09713 0.10433 13 4 C 1S -0.03418 -0.01710 -0.01052 0.03529 -0.05827 14 1PX -0.03117 0.17946 0.21829 -0.07811 0.14316 15 1PY 0.00638 -0.04698 0.24507 0.01498 -0.19119 16 1PZ 0.10697 0.24132 -0.20773 0.22497 -0.14553 17 5 C 1S 0.03416 -0.01707 -0.01053 -0.03454 -0.05887 18 1PX 0.03143 0.17962 0.21786 0.07683 0.14485 19 1PY 0.00598 0.04695 -0.24594 0.01289 0.19080 20 1PZ -0.10727 0.24177 -0.20723 -0.22192 -0.15021 21 6 C 1S -0.12098 -0.01389 -0.01827 -0.07804 -0.01552 22 1PX -0.05758 0.08541 -0.27315 -0.11004 -0.04721 23 1PY -0.06442 0.03477 -0.03003 0.41161 0.01933 24 1PZ -0.00075 0.04461 0.29787 -0.10063 0.10233 25 7 H 1S 0.09722 0.00473 -0.02673 -0.28387 0.00311 26 8 H 1S -0.14100 0.04183 -0.02442 -0.17927 -0.18664 27 9 H 1S 0.14131 0.04116 -0.02456 0.18173 -0.18339 28 10 H 1S -0.01168 0.17564 0.02262 0.02196 0.07055 29 11 H 1S -0.09829 -0.15915 0.06641 -0.13938 0.12535 30 12 H 1S 0.01172 0.17585 0.02275 -0.02200 0.06992 31 13 H 1S 0.09843 -0.15951 0.06636 0.13712 0.12812 32 14 H 1S -0.09692 0.00480 -0.02628 0.28412 0.00815 33 15 C 1S -0.00038 -0.09144 -0.02493 -0.00057 0.05310 34 1PX 0.00103 0.28138 -0.06753 -0.00356 0.29734 35 1PY 0.32437 -0.00071 -0.00046 -0.07704 -0.00115 36 1PZ -0.00113 0.06257 -0.04607 0.00089 -0.05242 37 16 C 1S -0.18083 0.06174 0.02415 0.06309 -0.04833 38 1PX -0.19415 0.18888 0.07560 0.00175 -0.04478 39 1PY 0.11236 0.14446 0.07088 -0.01075 -0.28160 40 1PZ 0.22465 -0.20874 0.01144 -0.01202 -0.16262 41 17 C 1S 0.18094 0.06118 0.02365 -0.06188 -0.04959 42 1PX 0.19577 0.18834 0.07531 -0.00075 -0.04441 43 1PY 0.11059 -0.14558 -0.07107 -0.01707 0.28084 44 1PZ -0.22572 -0.20729 0.01181 0.01566 -0.16322 45 18 H 1S -0.00057 0.02230 -0.05660 -0.00007 0.01615 46 19 H 1S -0.30370 0.09582 -0.01342 0.03142 0.18996 47 20 H 1S 0.30405 0.09470 -0.01384 -0.03558 0.18919 48 21 H 1S -0.00066 -0.25963 0.04667 0.00216 -0.18378 49 22 O 1S -0.07526 0.13734 0.04728 0.04534 -0.09088 50 1PX -0.26998 -0.22043 -0.06196 0.01527 -0.01151 51 1PY -0.11701 0.07462 0.07468 0.12938 -0.21769 52 1PZ 0.16683 0.25043 0.05321 0.01559 -0.01328 53 23 O 1S 0.07603 0.13688 0.04687 -0.04313 -0.09204 54 1PX 0.26812 -0.22174 -0.06230 -0.01487 -0.01130 55 1PY -0.11746 -0.07300 -0.07370 0.12399 0.22088 56 1PZ -0.16504 0.25083 0.05382 -0.01570 -0.01401 21 22 23 24 25 O O O O O Eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46172 -0.44395 1 1 C 1S -0.02572 0.01412 -0.02727 0.02834 0.03396 2 1PX -0.02549 0.04217 0.03937 0.23730 -0.01140 3 1PY 0.24696 0.00507 0.00211 0.15506 0.01048 4 1PZ 0.10726 -0.01560 0.07898 0.02265 0.03165 5 2 C 1S -0.02555 -0.01422 0.02654 0.02893 -0.03406 6 1PX -0.02511 -0.04273 -0.04529 0.23618 0.01038 7 1PY -0.24658 0.00602 0.00578 -0.15533 0.01189 8 1PZ 0.10651 0.01589 -0.07946 0.02075 -0.03201 9 3 C 1S 0.00750 -0.01261 0.01440 0.01444 -0.04034 10 1PX 0.03225 -0.06081 -0.11893 0.18056 -0.03881 11 1PY 0.05335 -0.05063 0.18503 0.04450 -0.08201 12 1PZ 0.02019 -0.02930 -0.07989 0.16788 0.09221 13 4 C 1S 0.06097 0.00431 0.02757 0.00138 -0.01182 14 1PX -0.16342 0.02038 -0.21282 -0.14076 0.31915 15 1PY 0.35170 -0.00528 0.00496 -0.10292 0.00711 16 1PZ 0.09825 -0.05930 -0.21875 -0.14198 0.20431 17 5 C 1S 0.06080 -0.00435 -0.02766 0.00071 0.01191 18 1PX -0.16394 -0.02003 0.21658 -0.13492 -0.31868 19 1PY -0.35101 -0.00433 0.00268 0.10314 0.00596 20 1PZ 0.09753 0.05976 0.22251 -0.13739 -0.20404 21 6 C 1S 0.00711 0.01258 -0.01471 0.01392 0.04036 22 1PX 0.03134 0.06049 0.11468 0.18260 0.03763 23 1PY -0.05121 -0.05058 0.18578 -0.03997 -0.08150 24 1PZ 0.01973 0.02858 0.07523 0.16979 -0.09278 25 7 H 1S -0.03823 0.03785 -0.11500 -0.06570 0.04546 26 8 H 1S 0.14849 0.01350 -0.01615 0.01555 -0.04750 27 9 H 1S 0.14944 -0.01354 0.01582 0.01615 0.04698 28 10 H 1S -0.13753 0.00140 -0.19170 -0.11163 0.27455 29 11 H 1S -0.11992 0.04110 0.18529 0.14119 -0.17743 30 12 H 1S -0.13763 -0.00084 0.19483 -0.10688 -0.27455 31 13 H 1S -0.11915 -0.04130 -0.18881 0.13702 0.17668 32 14 H 1S -0.03671 -0.03777 0.11626 -0.06314 -0.04452 33 15 C 1S 0.04637 -0.00004 0.00026 -0.01978 -0.00010 34 1PX 0.24019 -0.00065 -0.00054 0.06603 0.00012 35 1PY -0.00074 -0.22136 0.07310 0.00105 -0.00659 36 1PZ -0.04786 -0.00011 -0.00407 0.31680 0.00022 37 16 C 1S -0.04690 0.07304 -0.02441 -0.01970 0.03890 38 1PX -0.05800 -0.09336 0.13369 -0.21850 0.11223 39 1PY -0.25334 0.03110 -0.01109 0.20259 -0.05436 40 1PZ -0.13454 0.18926 0.13121 -0.19377 0.02369 41 17 C 1S -0.04753 -0.07276 0.02489 -0.01902 -0.03873 42 1PX -0.05763 0.09395 -0.12808 -0.22177 -0.11237 43 1PY 0.25285 0.03003 -0.00574 -0.20328 -0.05490 44 1PZ -0.13546 -0.18820 -0.12638 -0.19663 -0.02396 45 18 H 1S 0.02202 -0.00045 -0.00313 0.25449 0.00014 46 19 H 1S 0.15033 -0.09359 -0.03485 -0.07468 0.06208 47 20 H 1S 0.15006 0.09303 0.03680 -0.07406 -0.06223 48 21 H 1S -0.14746 0.00051 0.00171 -0.15285 -0.00022 49 22 O 1S -0.08495 0.18511 -0.05324 0.04069 -0.01664 50 1PX 0.00265 -0.25991 -0.21019 -0.08319 -0.18435 51 1PY -0.19705 0.52588 -0.21645 0.08414 -0.15617 52 1PZ -0.05221 -0.14514 -0.34946 -0.16136 -0.38028 53 23 O 1S -0.08573 -0.18505 0.05213 0.04160 0.01681 54 1PX 0.00342 0.26062 0.21152 -0.07666 0.18331 55 1PY 0.19904 0.52566 -0.21324 -0.08870 -0.15566 56 1PZ -0.05238 0.14402 0.35369 -0.15102 0.38066 26 27 28 29 30 O O O O O Eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 1 1 C 1S -0.02041 -0.00355 0.02965 -0.00667 -0.00505 2 1PX 0.09475 -0.01095 0.44191 -0.31223 0.26626 3 1PY -0.00150 0.30763 -0.02926 -0.03990 0.02796 4 1PZ -0.30149 0.00740 0.17822 -0.08490 0.14486 5 2 C 1S 0.02041 -0.00352 0.02972 0.00688 -0.00478 6 1PX -0.09459 -0.01203 0.44195 0.30227 0.27808 7 1PY 0.00078 -0.30756 0.02884 -0.03949 -0.02965 8 1PZ 0.30165 0.00895 0.17746 0.07944 0.14813 9 3 C 1S 0.00256 -0.02578 -0.03290 -0.05399 -0.01168 10 1PX 0.25361 0.08043 0.14547 0.39926 -0.05092 11 1PY 0.03866 0.28487 -0.12582 -0.15205 0.01572 12 1PZ -0.27979 0.03183 0.13670 0.28777 -0.02289 13 4 C 1S 0.01479 -0.01099 -0.01414 -0.02548 -0.03145 14 1PX -0.22395 -0.04696 -0.00816 -0.08835 0.05856 15 1PY -0.02303 -0.35880 0.11827 -0.01285 0.00671 16 1PZ 0.28856 0.02507 -0.07506 -0.09050 -0.02427 17 5 C 1S -0.01474 -0.01106 -0.01422 0.02654 -0.03039 18 1PX 0.22425 -0.04683 -0.00883 0.08614 0.06114 19 1PY -0.02548 0.35892 -0.11830 -0.01228 -0.00730 20 1PZ -0.28843 0.02215 -0.07514 0.09152 -0.02103 21 6 C 1S -0.00253 -0.02560 -0.03279 0.05397 -0.00959 22 1PX -0.25417 0.07961 0.14625 -0.39771 -0.06533 23 1PY 0.04088 -0.28462 0.12641 -0.15170 -0.02118 24 1PZ 0.27915 0.03348 0.13653 -0.28687 -0.03338 25 7 H 1S -0.03947 -0.27082 0.06659 0.03277 -0.01612 26 8 H 1S 0.24061 0.13819 -0.04251 -0.04962 0.00870 27 9 H 1S -0.24117 0.13747 -0.04227 0.04943 0.01053 28 10 H 1S -0.06273 0.06513 -0.07278 -0.13097 0.02389 29 11 H 1S -0.20128 0.08555 0.02313 0.09113 -0.00331 30 12 H 1S 0.06261 0.06379 -0.07318 0.13023 0.02828 31 13 H 1S 0.20085 0.08736 0.02333 -0.09094 -0.00646 32 14 H 1S 0.04049 -0.27053 0.06683 -0.03214 -0.01710 33 15 C 1S -0.00002 0.01484 0.01360 -0.00050 0.02876 34 1PX 0.00000 -0.04687 -0.10064 -0.00177 0.08788 35 1PY 0.00472 -0.00014 -0.00020 -0.00142 0.00010 36 1PZ 0.00011 -0.13765 -0.13686 -0.00134 0.06152 37 16 C 1S 0.00847 0.01835 0.04118 -0.01234 0.05999 38 1PX 0.01905 0.09915 0.05863 -0.11280 0.31026 39 1PY -0.00696 -0.11125 -0.03101 -0.00647 -0.09402 40 1PZ 0.01949 0.08448 0.04557 -0.16843 0.33131 41 17 C 1S -0.00846 0.01793 0.04105 0.01026 0.05983 42 1PX -0.01913 0.09878 0.05875 0.10202 0.31416 43 1PY -0.00725 0.11122 0.03096 -0.00948 0.09461 44 1PZ -0.01936 0.08416 0.04567 0.15688 0.33718 45 18 H 1S 0.00009 -0.12227 -0.17554 -0.00274 0.13645 46 19 H 1S 0.00002 0.05246 0.04145 0.08748 -0.01699 47 20 H 1S -0.00028 0.05222 0.04128 -0.08647 -0.01989 48 21 H 1S -0.00004 0.09353 0.15621 0.00258 -0.12880 49 22 O 1S -0.00247 -0.01663 -0.00414 0.00013 0.00261 50 1PX -0.08014 0.09859 0.21004 -0.12475 -0.20699 51 1PY -0.01417 -0.03537 -0.00050 0.00650 -0.03073 52 1PZ -0.09902 0.11870 0.29314 -0.14139 -0.32508 53 23 O 1S 0.00251 -0.01651 -0.00419 -0.00023 0.00272 54 1PX 0.08001 0.09928 0.21040 0.13278 -0.20236 55 1PY -0.01404 0.03484 0.00080 0.00566 0.03024 56 1PZ 0.09884 0.11999 0.29397 0.15386 -0.31998 31 32 33 34 35 V V V V V Eigenvalues -- 0.01630 0.01792 0.06114 0.08346 0.08935 1 1 C 1S -0.00077 -0.01161 -0.01308 -0.00279 -0.04744 2 1PX -0.23111 -0.38347 -0.11584 0.00196 -0.41209 3 1PY -0.04619 -0.01388 -0.00389 -0.00161 -0.00363 4 1PZ -0.10301 -0.19389 -0.05289 0.00358 -0.17685 5 2 C 1S -0.00317 0.01123 0.01312 -0.00283 0.04754 6 1PX -0.30863 0.32359 0.11582 0.00171 0.41262 7 1PY 0.04842 -0.00366 -0.00401 0.00162 -0.00414 8 1PZ -0.14257 0.16648 0.05276 0.00349 0.17663 9 3 C 1S -0.08334 -0.02172 0.01584 -0.00806 0.06149 10 1PX 0.43401 0.08491 -0.05754 0.01302 -0.27830 11 1PY -0.16071 -0.02798 0.02327 -0.00318 0.11952 12 1PZ 0.32069 0.03386 -0.05445 0.01218 -0.24745 13 4 C 1S 0.02300 -0.02555 -0.01286 0.01509 0.01070 14 1PX -0.04062 0.04518 0.02496 -0.01039 0.03348 15 1PY 0.01849 0.02958 0.03026 -0.00533 0.09172 16 1PZ 0.01238 -0.03758 -0.01134 0.00476 -0.03388 17 5 C 1S 0.01672 0.02992 0.01277 0.01499 -0.01071 18 1PX -0.02986 -0.05276 -0.02474 -0.01022 -0.03320 19 1PY -0.02411 0.02499 0.03025 0.00519 0.09184 20 1PZ 0.00382 0.03927 0.01120 0.00466 0.03361 21 6 C 1S -0.08570 0.00277 -0.01571 -0.00794 -0.06093 22 1PX 0.44288 0.01322 0.05765 0.01286 0.27732 23 1PY 0.16336 0.00830 0.02334 0.00311 0.11935 24 1PZ 0.32063 0.03779 0.05431 0.01196 0.24613 25 7 H 1S 0.01301 -0.00900 0.00468 -0.00161 0.02899 26 8 H 1S -0.03370 -0.01250 0.00009 -0.00181 0.00152 27 9 H 1S -0.03569 0.00478 -0.00005 -0.00180 -0.00131 28 10 H 1S -0.08545 -0.00240 0.02288 -0.01375 0.06629 29 11 H 1S 0.03796 0.01112 -0.00577 0.00573 -0.02823 30 12 H 1S -0.08408 -0.01661 -0.02290 -0.01364 -0.06610 31 13 H 1S 0.03956 -0.00243 0.00574 0.00570 0.02806 32 14 H 1S 0.01050 0.01135 -0.00468 -0.00156 -0.02905 33 15 C 1S 0.00820 0.00093 0.00022 0.31437 -0.00006 34 1PX 0.01270 0.00139 0.00061 0.33411 -0.00020 35 1PY 0.00997 -0.09130 0.65037 -0.00063 -0.12098 36 1PZ -0.02538 -0.00270 -0.00122 -0.29345 0.00033 37 16 C 1S 0.02732 0.13390 -0.08606 0.15032 -0.06290 38 1PX 0.14204 0.33756 0.27152 -0.25938 -0.25491 39 1PY -0.02057 -0.10106 0.15931 -0.08909 0.02267 40 1PZ 0.09917 0.41871 -0.12311 0.17234 -0.19454 41 17 C 1S 0.05582 -0.12407 0.08610 0.15031 0.06254 42 1PX 0.21361 -0.29836 -0.27131 -0.25889 0.25367 43 1PY 0.04270 -0.09478 0.15984 0.08965 0.02296 44 1PZ 0.18954 -0.38680 0.12237 0.17192 0.19414 45 18 H 1S 0.02339 0.00257 -0.00004 -0.07597 -0.00009 46 19 H 1S 0.05682 -0.08977 0.09647 -0.01114 -0.00145 47 20 H 1S 0.03552 0.09967 -0.09674 -0.01122 0.00143 48 21 H 1S -0.00420 -0.00043 0.00002 -0.10141 -0.00009 49 22 O 1S 0.00349 0.02615 -0.19575 -0.16667 0.03461 50 1PX -0.02371 0.10709 -0.00591 -0.14578 -0.05728 51 1PY 0.00002 -0.04028 0.30275 0.40215 -0.05427 52 1PZ -0.08225 0.10369 -0.04295 0.06554 -0.04394 53 23 O 1S 0.00908 -0.02474 0.19566 -0.16677 -0.03475 54 1PX 0.00087 -0.10945 0.00656 -0.14643 0.05677 55 1PY 0.00852 -0.03961 0.30241 -0.40200 -0.05421 56 1PZ -0.05703 -0.11872 0.04218 0.06664 0.04449 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 1 1 C 1S 0.00175 0.01953 -0.00321 -0.00383 0.00043 2 1PX 0.00673 0.08125 0.01121 0.00241 0.00114 3 1PY 0.00166 0.09764 0.01172 -0.01494 -0.00698 4 1PZ -0.00120 0.00272 -0.10518 0.01011 0.01047 5 2 C 1S 0.00180 -0.01962 -0.00314 0.00385 -0.00040 6 1PX 0.00697 -0.08104 0.01101 -0.00247 -0.00117 7 1PY -0.00168 0.09780 -0.01242 -0.01496 -0.00702 8 1PZ -0.00114 -0.00296 -0.10542 -0.01000 -0.01042 9 3 C 1S 0.00292 0.06904 0.19569 -0.00453 0.01109 10 1PX -0.01977 0.16050 0.31264 -0.01200 0.02175 11 1PY 0.00415 0.10737 0.13281 -0.00311 -0.00106 12 1PZ -0.01193 -0.00151 -0.28469 -0.01111 -0.01310 13 4 C 1S -0.00674 0.15952 -0.13464 -0.01470 -0.02471 14 1PX -0.00126 0.07333 0.34751 -0.00069 0.02154 15 1PY -0.00110 0.61704 0.09784 -0.01538 -0.02451 16 1PZ -0.00752 -0.04964 -0.24886 0.00710 -0.02765 17 5 C 1S -0.00675 -0.15998 -0.13388 0.01480 0.02471 18 1PX -0.00132 -0.07077 0.34701 0.00037 -0.02182 19 1PY 0.00134 0.61705 -0.10094 -0.01533 -0.02439 20 1PZ -0.00744 0.04797 -0.24839 -0.00687 0.02778 21 6 C 1S 0.00285 -0.06848 0.19564 0.00438 -0.01129 22 1PX -0.01956 -0.15956 0.31223 0.01172 -0.02187 23 1PY -0.00401 0.10711 -0.13435 -0.00294 -0.00096 24 1PZ -0.01169 0.00049 -0.28400 0.01136 0.01326 25 7 H 1S 0.00532 0.12652 -0.01257 -0.01496 0.00497 26 8 H 1S 0.00127 0.05643 0.13467 -0.00538 0.00574 27 9 H 1S 0.00126 -0.05616 0.13482 0.00525 -0.00582 28 10 H 1S 0.01720 0.04123 -0.12141 0.00689 0.00129 29 11 H 1S -0.01002 0.07475 -0.10083 -0.00034 -0.01312 30 12 H 1S 0.01708 -0.04146 -0.12121 -0.00679 -0.00112 31 13 H 1S -0.00998 -0.07491 -0.10059 0.00043 0.01314 32 14 H 1S 0.00522 -0.12648 -0.01210 0.01487 -0.00475 33 15 C 1S 0.27035 0.00000 -0.00253 0.00002 0.00013 34 1PX 0.35850 -0.00003 0.00680 -0.00016 0.00000 35 1PY -0.00105 -0.02661 -0.00026 -0.34305 -0.29472 36 1PZ -0.28753 0.00005 -0.00750 0.00056 0.00056 37 16 C 1S -0.12635 -0.00441 0.00662 -0.43679 0.25691 38 1PX 0.26690 0.02124 -0.01271 0.26779 0.21950 39 1PY 0.10614 0.00400 -0.00607 -0.17692 0.46321 40 1PZ -0.23312 0.00685 -0.00844 -0.09524 -0.19961 41 17 C 1S -0.12633 0.00450 0.00686 0.43723 -0.25706 42 1PX 0.26718 -0.02139 -0.01278 -0.26757 -0.21963 43 1PY -0.10722 0.00407 0.00604 -0.17602 0.46374 44 1PZ -0.23267 -0.00673 -0.00820 0.09612 0.19814 45 18 H 1S 0.04925 -0.00002 0.00352 -0.00007 -0.00025 46 19 H 1S -0.13542 0.00398 -0.00859 0.12084 -0.13246 47 20 H 1S -0.13529 -0.00391 -0.00856 -0.12121 0.13284 48 21 H 1S 0.09453 -0.00002 0.00585 0.00000 0.00008 49 22 O 1S 0.02032 0.00057 -0.00251 -0.02167 -0.02771 50 1PX 0.32739 -0.01406 0.00059 -0.27896 -0.19987 51 1PY 0.16016 -0.00456 0.00614 0.02922 -0.09113 52 1PZ -0.21555 0.01391 0.00689 0.20756 0.13315 53 23 O 1S 0.02003 -0.00062 -0.00252 0.02158 0.02758 54 1PX 0.32745 0.01395 0.00091 0.27884 0.19980 55 1PY -0.16152 -0.00466 -0.00620 0.02830 -0.09188 56 1PZ -0.21502 -0.01381 0.00674 -0.20749 -0.13277 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 1 1 C 1S 0.05767 -0.02101 -0.11090 -0.09923 -0.01115 2 1PX -0.01513 0.01315 0.01787 -0.05076 0.01333 3 1PY -0.09007 -0.00907 0.54167 -0.06091 -0.00706 4 1PZ -0.09899 0.00499 -0.14925 0.15250 -0.01466 5 2 C 1S -0.05770 -0.02056 0.11046 -0.09964 -0.01114 6 1PX 0.01518 0.01317 -0.01705 -0.05046 0.01335 7 1PY -0.08988 0.01134 0.54232 0.06029 0.00706 8 1PZ 0.09885 0.00559 0.14883 0.15228 -0.01470 9 3 C 1S -0.19493 0.00229 0.02317 0.12240 -0.00888 10 1PX -0.27206 -0.01123 -0.07980 -0.05281 -0.00593 11 1PY -0.12759 0.01304 0.18441 0.13427 0.00357 12 1PZ 0.23920 0.00745 0.21841 0.07406 -0.00241 13 4 C 1S 0.26431 -0.00549 -0.05463 -0.06060 -0.00128 14 1PX -0.36264 0.01980 -0.01171 0.24697 0.00221 15 1PY 0.11539 0.00218 -0.13134 0.03094 -0.00037 16 1PZ 0.23771 0.03921 0.08910 0.30886 0.01225 17 5 C 1S -0.26444 -0.00521 0.05434 -0.06046 -0.00124 18 1PX 0.36361 0.01976 0.01186 0.24659 0.00217 19 1PY 0.11392 -0.00273 -0.13165 -0.03098 0.00035 20 1PZ -0.23792 0.03887 -0.08894 0.30915 0.01229 21 6 C 1S 0.19505 0.00214 -0.02241 0.12205 -0.00891 22 1PX 0.27208 -0.01093 0.08023 -0.05324 -0.00596 23 1PY -0.12886 -0.01222 0.18289 -0.13437 -0.00352 24 1PZ -0.23936 0.00665 -0.21848 0.07478 -0.00237 25 7 H 1S 0.02409 0.00833 0.19564 0.03480 0.00920 26 8 H 1S -0.09723 0.01117 0.07500 -0.03020 0.02027 27 9 H 1S 0.09766 0.01084 -0.07517 -0.03013 0.02024 28 10 H 1S 0.08158 -0.03103 -0.03116 -0.30993 -0.00604 29 11 H 1S 0.03538 0.04571 0.08729 0.38984 0.01289 30 12 H 1S -0.08205 -0.03088 0.03097 -0.30998 -0.00605 31 13 H 1S -0.03532 0.04533 -0.08705 0.38986 0.01291 32 14 H 1S -0.02403 0.00754 -0.19546 0.03550 0.00917 33 15 C 1S -0.00004 -0.50233 0.00113 0.06040 -0.03907 34 1PX -0.00001 0.32974 -0.00070 -0.02072 -0.40769 35 1PY -0.01553 -0.00055 -0.01341 0.00002 -0.00071 36 1PZ 0.00001 -0.20608 0.00047 0.02593 -0.53219 37 16 C 1S 0.02087 -0.00674 -0.01465 -0.02883 -0.00124 38 1PX 0.03499 -0.05096 0.00072 -0.00148 0.00078 39 1PY 0.03478 0.00092 0.02690 0.02724 0.00142 40 1PZ 0.00110 0.04679 0.00857 -0.00781 -0.01516 41 17 C 1S -0.02085 -0.00661 0.01444 -0.02871 -0.00133 42 1PX -0.03488 -0.05097 -0.00050 -0.00134 0.00060 43 1PY 0.03481 -0.00045 0.02669 -0.02708 -0.00126 44 1PZ -0.00126 0.04669 -0.00879 -0.00777 -0.01500 45 18 H 1S 0.00005 0.48358 -0.00108 -0.06122 0.56005 46 19 H 1S -0.00715 0.05460 0.03298 0.02291 -0.00857 47 20 H 1S 0.00712 0.05428 -0.03288 0.02269 -0.00845 48 21 H 1S 0.00003 0.56725 -0.00122 -0.04902 -0.46774 49 22 O 1S -0.00345 -0.03168 -0.00003 0.00486 -0.00085 50 1PX -0.00851 -0.06215 -0.00960 0.01913 0.05388 51 1PY -0.00259 0.00950 -0.00289 0.00327 0.00111 52 1PZ 0.01472 0.03790 0.00719 -0.01105 0.05941 53 23 O 1S 0.00347 -0.03168 0.00017 0.00484 -0.00084 54 1PX 0.00852 -0.06208 0.00995 0.01915 0.05405 55 1PY -0.00259 -0.00936 -0.00290 -0.00336 -0.00105 56 1PZ -0.01472 0.03785 -0.00739 -0.01104 0.05934 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14032 -0.05399 -0.02094 -0.25233 -0.15013 2 1PX -0.15582 -0.01437 0.01488 -0.00726 0.04159 3 1PY -0.09680 -0.02647 0.07225 0.08699 -0.08203 4 1PZ 0.34748 0.05049 -0.00666 0.10948 -0.09641 5 2 C 1S -0.14116 -0.05488 0.01830 0.25176 -0.15018 6 1PX -0.15532 -0.01344 -0.01529 0.00740 0.04166 7 1PY 0.09685 0.02257 0.07347 0.08702 0.08059 8 1PZ 0.34762 0.05004 0.00860 -0.10970 -0.09645 9 3 C 1S 0.31196 0.02374 0.01026 -0.18461 -0.16793 10 1PX -0.00149 0.01499 0.00171 0.07841 0.06450 11 1PY 0.18298 0.11989 0.00293 -0.00024 0.27535 12 1PZ 0.23133 0.02549 0.04185 -0.06873 0.05449 13 4 C 1S -0.06459 -0.10420 0.05413 0.07711 -0.17683 14 1PX -0.03234 -0.05327 -0.05925 -0.19845 -0.10620 15 1PY 0.03027 0.04927 -0.01289 -0.02273 0.07129 16 1PZ -0.19361 -0.05363 -0.12742 -0.30418 0.01599 17 5 C 1S -0.06476 -0.10156 -0.05927 -0.07726 -0.17670 18 1PX -0.03213 -0.05557 0.05663 0.19830 -0.10778 19 1PY -0.03048 -0.04858 -0.01527 -0.02272 -0.07115 20 1PZ -0.19341 -0.05878 0.12516 0.30433 0.01421 21 6 C 1S 0.31174 0.02445 -0.00951 0.18409 -0.16737 22 1PX -0.00189 0.01483 -0.00090 -0.07848 0.06417 23 1PY -0.18266 -0.11984 -0.00311 -0.00115 -0.27463 24 1PZ 0.23141 0.02803 -0.04062 0.06900 0.05578 25 7 H 1S -0.04477 0.08711 0.01207 0.14849 0.38200 26 8 H 1S -0.18087 0.01193 0.00986 -0.08115 0.23733 27 9 H 1S -0.18086 0.01262 -0.00897 0.08171 0.23792 28 10 H 1S 0.15579 0.14778 0.05481 0.21464 0.20090 29 11 H 1S -0.11460 0.00406 -0.14001 -0.35354 0.13638 30 12 H 1S 0.15562 0.14948 -0.04778 -0.21459 0.20263 31 13 H 1S -0.11437 -0.00173 0.14060 0.35376 0.13464 32 14 H 1S -0.04429 0.08744 -0.00747 -0.14698 0.38118 33 15 C 1S -0.03182 0.07602 0.00177 -0.00010 -0.01213 34 1PX -0.00828 0.01295 0.00042 -0.00004 -0.00102 35 1PY 0.00000 -0.00159 0.06349 -0.01202 0.00009 36 1PZ -0.01527 -0.02990 -0.00079 0.00011 0.02879 37 16 C 1S 0.06883 -0.29021 0.09944 -0.02762 0.08297 38 1PX -0.00141 -0.06545 0.11767 -0.01800 0.01282 39 1PY -0.06552 0.27204 -0.33406 0.07798 -0.08424 40 1PZ -0.05076 0.17998 -0.28015 0.09593 -0.04700 41 17 C 1S 0.06866 -0.28463 -0.11332 0.02861 0.08285 42 1PX -0.00124 -0.06045 -0.12127 0.01838 0.01295 43 1PY 0.06517 -0.25545 -0.34589 0.07862 0.08387 44 1PZ -0.05039 0.16619 0.28934 -0.09659 -0.04702 45 18 H 1S 0.03528 -0.02382 -0.00057 -0.00002 -0.02310 46 19 H 1S -0.11135 0.49000 -0.45518 0.12979 -0.14729 47 20 H 1S -0.11088 0.46707 0.47830 -0.13136 -0.14694 48 21 H 1S 0.00807 -0.03993 -0.00086 0.00005 0.01180 49 22 O 1S -0.00107 -0.00261 -0.02498 0.00696 -0.00071 50 1PX -0.01364 0.06054 -0.00244 0.00695 -0.02362 51 1PY -0.00959 0.04791 0.05766 -0.01289 -0.01496 52 1PZ 0.02199 -0.05316 -0.02910 0.00875 0.01386 53 23 O 1S -0.00105 -0.00383 0.02478 -0.00694 -0.00070 54 1PX -0.01360 0.06027 0.00534 -0.00720 -0.02365 55 1PY 0.00969 -0.05078 0.05528 -0.01270 0.01506 56 1PZ 0.02202 -0.05444 0.02640 -0.00856 0.01385 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 1 1 C 1S 0.30067 0.02759 -0.21093 -0.28028 -0.30940 2 1PX 0.02942 -0.02415 0.00476 0.08632 0.08710 3 1PY 0.04543 0.04450 0.02874 0.18223 -0.25307 4 1PZ -0.12440 0.06967 0.07229 -0.17048 -0.10202 5 2 C 1S -0.30084 0.02586 0.21116 0.27785 -0.31154 6 1PX -0.02895 -0.02391 -0.00503 -0.08535 0.08529 7 1PY 0.04578 -0.04529 0.02827 0.18464 0.24789 8 1PZ 0.12357 0.06985 -0.07175 0.16944 -0.09853 9 3 C 1S 0.28246 -0.16822 -0.06291 0.20138 0.11921 10 1PX -0.03008 -0.03770 0.07954 -0.03165 -0.11738 11 1PY -0.01446 0.23433 -0.07679 -0.28180 -0.07383 12 1PZ 0.17197 0.07477 -0.13953 -0.01929 0.18217 13 4 C 1S -0.14413 0.29088 -0.35662 0.11105 0.15926 14 1PX -0.17294 0.11076 -0.17305 0.06860 0.01472 15 1PY 0.01899 -0.18742 0.07755 0.07463 -0.09272 16 1PZ -0.20575 -0.07611 0.12867 -0.01702 -0.03481 17 5 C 1S 0.14394 0.28932 0.35800 -0.10933 0.16171 18 1PX 0.17260 0.11009 0.17383 -0.06826 0.01507 19 1PY 0.01888 0.18646 0.07777 0.07591 0.09159 20 1PZ 0.20581 -0.07629 -0.12920 0.01631 -0.03396 21 6 C 1S -0.28380 -0.16801 0.06219 -0.20109 0.11965 22 1PX 0.03061 -0.03764 -0.07992 0.03042 -0.11843 23 1PY -0.01580 -0.23281 -0.07758 -0.28208 0.08036 24 1PZ -0.17180 0.07493 0.14010 0.02183 0.18086 25 7 H 1S -0.21803 0.32371 -0.02649 -0.35925 -0.13797 26 8 H 1S 0.16429 -0.10053 -0.09659 -0.25720 0.40907 27 9 H 1S -0.16343 -0.10141 0.09571 0.26022 0.41293 28 10 H 1S 0.31064 -0.27387 0.32902 -0.08963 -0.10899 29 11 H 1S -0.08162 -0.27214 0.32585 -0.05189 -0.13090 30 12 H 1S -0.31029 -0.27185 -0.33028 0.08849 -0.11054 31 13 H 1S 0.08175 -0.27107 -0.32722 0.05026 -0.13134 32 14 H 1S 0.21984 0.32259 0.02811 0.35944 -0.14307 33 15 C 1S -0.00004 -0.00029 -0.00001 0.00006 0.01390 34 1PX -0.00001 -0.00086 0.00001 0.00000 0.00216 35 1PY -0.00871 0.00000 0.00805 -0.00699 0.00004 36 1PZ 0.00008 -0.00203 -0.00003 0.00006 0.01398 37 16 C 1S -0.02069 -0.01851 0.02271 -0.00314 -0.01990 38 1PX -0.02970 0.00664 0.00790 -0.01240 0.00026 39 1PY 0.04291 0.01632 -0.03885 0.02343 0.01852 40 1PZ 0.03060 0.00903 -0.02840 0.00086 0.00398 41 17 C 1S 0.02115 -0.01840 -0.02283 0.00296 -0.01991 42 1PX 0.02986 0.00647 -0.00800 0.01245 0.00015 43 1PY 0.04326 -0.01643 -0.03886 0.02323 -0.01880 44 1PZ -0.03099 0.00904 0.02861 -0.00089 0.00421 45 18 H 1S -0.00004 0.00438 0.00003 -0.00010 -0.02792 46 19 H 1S 0.07018 0.03504 -0.07031 0.02607 0.03594 47 20 H 1S -0.07096 0.03498 0.07051 -0.02574 0.03627 48 21 H 1S 0.00003 -0.00031 0.00000 -0.00002 -0.00188 49 22 O 1S 0.00406 0.00141 -0.00123 0.00011 0.00158 50 1PX -0.00113 0.00412 0.00379 -0.00606 0.00543 51 1PY -0.00849 -0.00186 0.00332 -0.00526 0.00101 52 1PZ 0.00072 -0.00571 -0.00626 -0.00137 -0.00657 53 23 O 1S -0.00405 0.00142 0.00121 -0.00009 0.00159 54 1PX 0.00101 0.00413 -0.00379 0.00612 0.00542 55 1PY -0.00840 0.00189 0.00332 -0.00527 -0.00098 56 1PZ -0.00063 -0.00576 0.00625 0.00132 -0.00656 56 V Eigenvalues -- 0.24108 1 1 C 1S -0.00714 2 1PX -0.19433 3 1PY 0.22451 4 1PZ 0.36250 5 2 C 1S 0.00225 6 1PX 0.19583 7 1PY 0.22714 8 1PZ -0.36453 9 3 C 1S -0.06482 10 1PX -0.04506 11 1PY -0.25871 12 1PZ -0.06447 13 4 C 1S 0.09331 14 1PX -0.03113 15 1PY 0.03808 16 1PZ 0.07003 17 5 C 1S -0.09114 18 1PX 0.03140 19 1PY 0.03917 20 1PZ -0.07076 21 6 C 1S 0.06650 22 1PX 0.04293 23 1PY -0.25810 24 1PZ 0.06796 25 7 H 1S -0.17148 26 8 H 1S 0.39582 27 9 H 1S -0.38950 28 10 H 1S -0.04465 29 11 H 1S 0.00243 30 12 H 1S 0.04326 31 13 H 1S -0.00436 32 14 H 1S 0.17004 33 15 C 1S 0.00011 34 1PX 0.00002 35 1PY 0.00035 36 1PZ 0.00012 37 16 C 1S 0.00288 38 1PX 0.00582 39 1PY 0.00586 40 1PZ 0.00643 41 17 C 1S -0.00317 42 1PX -0.00578 43 1PY 0.00556 44 1PZ -0.00637 45 18 H 1S -0.00024 46 19 H 1S 0.00351 47 20 H 1S -0.00298 48 21 H 1S -0.00002 49 22 O 1S -0.00027 50 1PX 0.00086 51 1PY -0.00031 52 1PZ 0.00196 53 23 O 1S 0.00030 54 1PX -0.00078 55 1PY -0.00032 56 1PZ -0.00206 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10350 2 1PX -0.00868 1.05057 3 1PY 0.03658 -0.00569 1.00046 4 1PZ 0.06188 -0.01676 0.03285 1.01961 5 2 C 1S 0.28488 0.03178 -0.48663 0.01349 1.10353 6 1PX 0.03262 0.50539 -0.01632 0.19518 -0.00865 7 1PY 0.48660 0.01454 -0.64925 0.02010 -0.03647 8 1PZ 0.01230 0.19484 -0.01852 0.19077 0.06198 9 3 C 1S 0.00146 -0.00656 0.00250 0.00103 0.29499 10 1PX -0.00399 -0.01685 0.00316 -0.00026 -0.11158 11 1PY -0.00645 0.00179 0.00803 -0.01776 0.23550 12 1PZ -0.00383 -0.02131 0.02538 0.00888 0.41953 13 4 C 1S -0.02083 -0.01552 0.00965 0.00630 -0.00176 14 1PX 0.01588 0.03027 -0.01764 0.01079 0.00044 15 1PY -0.00975 0.03496 -0.00804 0.03427 -0.00035 16 1PZ -0.01037 -0.02629 0.00882 -0.01239 -0.01258 17 5 C 1S -0.00175 -0.01259 0.00197 0.00955 -0.02085 18 1PX 0.00044 -0.03509 -0.00281 -0.04289 0.01593 19 1PY 0.00032 -0.01365 0.00412 0.01013 0.00969 20 1PZ -0.01259 -0.01539 -0.01462 0.01668 -0.01039 21 6 C 1S 0.29512 0.09711 0.21920 -0.44401 0.00145 22 1PX -0.11242 0.49889 -0.03736 0.37003 -0.00401 23 1PY -0.23433 0.03500 -0.03959 0.35621 0.00644 24 1PZ 0.41994 0.48101 0.34606 -0.26932 -0.00386 25 7 H 1S 0.04544 0.00731 -0.06505 0.00135 -0.01642 26 8 H 1S -0.01695 -0.00945 0.02019 -0.00458 0.57302 27 9 H 1S 0.57299 -0.34485 0.39974 0.59658 -0.01696 28 10 H 1S 0.00436 0.00754 -0.00186 -0.00022 0.00108 29 11 H 1S 0.00532 0.00107 -0.00189 -0.00036 0.03664 30 12 H 1S 0.00109 -0.07285 -0.00574 -0.04000 0.00437 31 13 H 1S 0.03664 0.04725 0.02816 -0.02637 0.00532 32 14 H 1S -0.01644 0.00508 -0.00645 0.02332 0.04544 33 15 C 1S -0.00458 0.01086 0.00005 0.00064 -0.00459 34 1PX 0.00136 -0.00180 -0.00058 -0.00126 0.00136 35 1PY 0.00207 -0.00806 0.00071 -0.00357 -0.00210 36 1PZ -0.00616 0.00310 -0.00337 -0.00555 -0.00617 37 16 C 1S -0.00669 0.05326 0.00725 0.03003 0.00076 38 1PX -0.01039 0.17122 0.02086 0.09427 -0.00513 39 1PY 0.00119 -0.03131 -0.00524 -0.01661 -0.00077 40 1PZ -0.00913 0.18222 0.01622 0.09792 -0.00100 41 17 C 1S 0.00078 0.00692 0.00365 -0.00024 -0.00668 42 1PX -0.00509 0.01413 0.00437 0.01311 -0.01038 43 1PY 0.00076 0.01636 0.00612 0.00793 -0.00121 44 1PZ -0.00096 -0.03731 -0.00141 -0.01407 -0.00913 45 18 H 1S 0.00274 -0.00432 -0.00037 0.00439 0.00275 46 19 H 1S 0.00340 -0.02468 -0.00318 -0.01307 0.00540 47 20 H 1S 0.00532 0.05420 0.00669 0.02253 0.00339 48 21 H 1S 0.00283 -0.01001 -0.00154 -0.00331 0.00284 49 22 O 1S -0.00273 0.00653 -0.00011 0.00280 0.00008 50 1PX -0.00422 0.02535 0.00113 0.01370 0.00262 51 1PY 0.00295 -0.00973 0.00065 -0.00625 0.00038 52 1PZ -0.00007 -0.00220 -0.00072 -0.00451 0.00472 53 23 O 1S 0.00008 0.00267 0.00045 0.00146 -0.00274 54 1PX 0.00262 -0.04404 -0.00518 -0.02390 -0.00423 55 1PY -0.00037 0.00361 0.00145 0.00170 -0.00295 56 1PZ 0.00472 -0.06577 -0.00830 -0.03507 -0.00006 6 7 8 9 10 6 1PX 1.05106 7 1PY 0.00545 1.00034 8 1PZ -0.01674 -0.03280 1.01984 9 3 C 1S 0.09600 -0.22027 -0.44365 1.12080 10 1PX 0.49893 0.03691 0.36839 -0.02221 0.95930 11 1PY -0.03479 -0.04128 -0.35725 -0.05410 0.00267 12 1PZ 0.47976 -0.34756 -0.26853 -0.02295 0.00032 13 4 C 1S -0.01261 -0.00192 0.00955 0.23063 0.28674 14 1PX -0.03502 0.00279 -0.04288 -0.36484 -0.28810 15 1PY 0.01370 0.00409 -0.01001 -0.16000 -0.22577 16 1PZ -0.01528 0.01466 0.01673 0.27306 0.33076 17 5 C 1S -0.01559 -0.00960 0.00631 0.00184 0.00220 18 1PX 0.03019 0.01760 0.01063 0.00060 0.02398 19 1PY -0.03499 -0.00814 -0.03423 0.00159 0.02140 20 1PZ -0.02624 -0.00878 -0.01231 -0.00420 0.00322 21 6 C 1S -0.00657 -0.00250 0.00106 -0.03711 0.02882 22 1PX -0.01699 -0.00307 -0.00026 0.02915 -0.22138 23 1PY -0.00183 0.00803 0.01775 0.03309 -0.06992 24 1PZ -0.02141 -0.02533 0.00890 0.02879 -0.11727 25 7 H 1S 0.00523 0.00646 0.02334 0.56792 -0.10829 26 8 H 1S -0.34532 -0.39773 0.59762 -0.02033 0.00026 27 9 H 1S -0.00946 -0.02020 -0.00452 0.03779 0.00328 28 10 H 1S -0.07272 0.00578 -0.03990 -0.00109 0.03053 29 11 H 1S 0.04714 -0.02831 -0.02636 -0.00819 -0.00980 30 12 H 1S 0.00758 0.00184 -0.00022 0.01362 0.05377 31 13 H 1S 0.00109 0.00188 -0.00035 0.02362 0.01229 32 14 H 1S 0.00754 0.06505 0.00125 0.01613 -0.01030 33 15 C 1S 0.01088 -0.00007 0.00064 0.00133 -0.00595 34 1PX -0.00179 0.00057 -0.00126 0.00254 -0.00965 35 1PY 0.00811 0.00072 0.00357 -0.00312 0.01651 36 1PZ 0.00306 0.00336 -0.00560 -0.00274 0.01562 37 16 C 1S 0.00705 -0.00370 -0.00016 0.02940 -0.12753 38 1PX 0.01437 -0.00434 0.01329 0.09410 -0.25810 39 1PY -0.01651 0.00614 -0.00800 -0.02351 0.08451 40 1PZ -0.03718 0.00148 -0.01396 0.10429 -0.28680 41 17 C 1S 0.05317 -0.00726 0.02996 -0.00522 0.00482 42 1PX 0.17208 -0.02109 0.09466 -0.01253 -0.00831 43 1PY 0.03180 -0.00531 0.01685 -0.00193 -0.01455 44 1PZ 0.18314 -0.01647 0.09832 -0.01805 0.01827 45 18 H 1S -0.00428 0.00038 0.00442 0.00346 -0.01062 46 19 H 1S 0.05450 -0.00683 0.02257 -0.00149 0.00247 47 20 H 1S -0.02462 0.00320 -0.01304 0.01334 -0.04574 48 21 H 1S -0.01005 0.00155 -0.00333 -0.00284 0.00745 49 22 O 1S 0.00266 -0.00045 0.00146 0.00099 -0.00555 50 1PX -0.04439 0.00525 -0.02408 0.00505 -0.01147 51 1PY -0.00377 0.00148 -0.00178 -0.00113 0.00930 52 1PZ -0.06629 0.00840 -0.03532 -0.00028 0.01186 53 23 O 1S 0.00656 0.00010 0.00282 -0.00320 0.00869 54 1PX 0.02551 -0.00117 0.01377 -0.02944 0.07227 55 1PY 0.00973 0.00066 0.00624 0.00030 0.01555 56 1PZ -0.00224 0.00068 -0.00455 -0.03086 0.07931 11 12 13 14 15 11 1PY 1.04874 12 1PZ 0.01321 0.96752 13 4 C 1S 0.19438 -0.25496 1.08634 14 1PX -0.25825 0.37770 0.02855 1.07749 15 1PY -0.01859 0.14745 -0.02417 -0.01956 1.00105 16 1PZ 0.17759 -0.16649 -0.02395 0.05636 0.01449 17 5 C 1S -0.00759 -0.00015 0.20037 -0.02202 0.43809 18 1PX -0.01458 0.00525 -0.02318 0.07801 -0.01447 19 1PY 0.01422 -0.00212 -0.43800 0.01225 -0.74642 20 1PZ 0.00452 0.00883 0.01338 -0.01292 0.00636 21 6 C 1S -0.03296 0.02866 0.00184 0.00061 -0.00161 22 1PX 0.07007 -0.11734 0.00221 0.02397 -0.02144 23 1PY 0.03508 -0.05254 0.00758 0.01460 0.01422 24 1PZ 0.05242 -0.11439 -0.00016 0.00526 0.00208 25 7 H 1S -0.79160 -0.07438 -0.02348 0.02839 0.00575 26 8 H 1S -0.01481 -0.01279 0.03987 -0.05576 -0.02257 27 9 H 1S 0.02149 0.06559 0.00805 -0.00655 0.00362 28 10 H 1S -0.01006 0.02295 0.50304 0.73341 -0.25529 29 11 H 1S -0.00405 -0.00425 0.50985 -0.08165 -0.27797 30 12 H 1S 0.00091 0.00061 -0.00454 -0.00346 -0.00143 31 13 H 1S 0.01899 -0.02613 -0.00623 0.00948 -0.01090 32 14 H 1S 0.01196 -0.01093 0.03432 -0.00272 0.06313 33 15 C 1S 0.00223 -0.00308 -0.00203 0.00304 0.00148 34 1PX 0.00287 -0.00490 -0.00287 0.00376 0.00132 35 1PY -0.00204 0.00655 0.00408 -0.00722 -0.00285 36 1PZ -0.00378 0.00972 0.00228 -0.00375 -0.00060 37 16 C 1S 0.05945 -0.08669 -0.01594 0.01309 0.00640 38 1PX 0.12206 -0.20753 -0.00051 0.00011 0.00139 39 1PY -0.02057 0.05681 0.01171 -0.01519 -0.00280 40 1PZ 0.10811 -0.19174 0.00277 0.01850 -0.00530 41 17 C 1S -0.00834 0.00436 -0.01116 0.00909 -0.00332 42 1PX 0.00810 -0.00817 -0.02421 0.02786 -0.00137 43 1PY 0.01015 -0.01086 -0.00379 0.00626 -0.00259 44 1PZ -0.00243 0.00913 -0.02470 0.03064 -0.00701 45 18 H 1S 0.00528 -0.00824 0.00005 0.00102 -0.00060 46 19 H 1S -0.00574 -0.00654 -0.00531 -0.00010 -0.00263 47 20 H 1S 0.01967 -0.02999 0.00110 0.00005 -0.00101 48 21 H 1S -0.00219 0.00562 0.00281 -0.00359 -0.00062 49 22 O 1S 0.00218 -0.00367 -0.00040 0.00103 0.00143 50 1PX 0.00682 -0.00852 0.00937 -0.00967 0.00332 51 1PY -0.00545 0.00701 -0.00097 -0.00033 -0.00189 52 1PZ -0.00826 0.01193 0.00593 -0.00932 0.00046 53 23 O 1S 0.00214 0.00099 0.00487 -0.00757 -0.00207 54 1PX -0.02499 0.04946 0.00960 -0.01275 -0.00416 55 1PY -0.00152 0.00081 0.00548 -0.00840 -0.00330 56 1PZ -0.03568 0.06450 -0.00380 -0.00113 0.00149 16 17 18 19 20 16 1PZ 1.09975 17 5 C 1S 0.01264 1.08629 18 1PX -0.01290 0.02863 1.07756 19 1PY -0.00495 0.02403 0.01948 1.00082 20 1PZ 0.07247 -0.02401 0.05630 -0.01447 1.09980 21 6 C 1S -0.00417 0.23068 -0.36448 0.16152 0.27276 22 1PX 0.00318 0.28630 -0.28684 0.22710 0.32990 23 1PY -0.00455 -0.19564 0.25979 -0.02040 -0.17860 24 1PZ 0.00879 -0.25456 0.37684 -0.14863 -0.16570 25 7 H 1S -0.01897 0.03434 -0.00290 -0.06312 0.00270 26 8 H 1S 0.04145 0.00806 -0.00656 -0.00360 0.00253 27 9 H 1S 0.00253 0.03989 -0.05573 0.02280 0.04142 28 10 H 1S 0.32315 -0.00455 -0.00346 0.00143 -0.00840 29 11 H 1S -0.79207 -0.00621 0.00950 0.01085 0.00350 30 12 H 1S -0.00838 0.50298 0.73404 0.25384 0.32290 31 13 H 1S 0.00352 0.50987 -0.08066 0.27687 -0.79255 32 14 H 1S 0.00258 -0.02348 0.02837 -0.00586 -0.01894 33 15 C 1S 0.00005 -0.00202 0.00302 -0.00149 0.00006 34 1PX 0.00074 -0.00286 0.00374 -0.00132 0.00075 35 1PY -0.00218 -0.00406 0.00717 -0.00283 0.00219 36 1PZ -0.00121 0.00228 -0.00375 0.00062 -0.00122 37 16 C 1S 0.01651 -0.01115 0.00910 0.00329 -0.00592 38 1PX 0.00606 -0.02409 0.02769 0.00128 -0.01596 39 1PY -0.01204 0.00371 -0.00617 -0.00253 -0.00046 40 1PZ 0.00297 -0.02458 0.03046 0.00689 -0.01715 41 17 C 1S -0.00591 -0.01586 0.01298 -0.00636 0.01650 42 1PX -0.01607 -0.00051 0.00015 -0.00137 0.00617 43 1PY 0.00043 -0.01166 0.01518 -0.00278 0.01203 44 1PZ -0.01724 0.00283 0.01839 0.00531 0.00302 45 18 H 1S -0.00043 0.00005 0.00101 0.00060 -0.00042 46 19 H 1S -0.00930 0.00112 0.00006 0.00104 0.00532 47 20 H 1S 0.00530 -0.00525 -0.00017 0.00259 -0.00931 48 21 H 1S 0.00093 0.00279 -0.00357 0.00063 0.00092 49 22 O 1S -0.00004 0.00484 -0.00752 0.00206 -0.00079 50 1PX 0.00505 0.00951 -0.01264 0.00410 -0.00153 51 1PY -0.00109 -0.00546 0.00835 -0.00329 0.00310 52 1PZ 0.00590 -0.00378 -0.00118 -0.00149 0.00174 53 23 O 1S -0.00077 -0.00041 0.00103 -0.00142 -0.00003 54 1PX -0.00147 0.00932 -0.00958 -0.00327 0.00503 55 1PY -0.00309 0.00097 0.00031 -0.00188 0.00111 56 1PZ 0.00180 0.00587 -0.00923 -0.00040 0.00585 21 22 23 24 25 21 6 C 1S 1.12079 22 1PX -0.02212 0.95970 23 1PY 0.05409 -0.00246 1.04871 24 1PZ -0.02310 0.00053 -0.01336 0.96782 25 7 H 1S 0.01614 -0.01043 -0.01202 -0.01098 0.86796 26 8 H 1S 0.03784 0.00312 -0.02136 0.06557 -0.01397 27 9 H 1S -0.02034 0.00031 0.01479 -0.01283 -0.01228 28 10 H 1S 0.01368 0.05373 -0.00102 0.00060 0.00512 29 11 H 1S 0.02359 0.01226 -0.01906 -0.02607 -0.00578 30 12 H 1S -0.00105 0.03057 0.01008 0.02293 -0.00392 31 13 H 1S -0.00819 -0.00981 0.00404 -0.00429 -0.00775 32 14 H 1S 0.56802 -0.10737 0.79142 -0.07685 0.00767 33 15 C 1S 0.00132 -0.00595 -0.00223 -0.00307 -0.00043 34 1PX 0.00253 -0.00964 -0.00288 -0.00489 -0.00020 35 1PY 0.00308 -0.01643 -0.00205 -0.00652 -0.00157 36 1PZ -0.00273 0.01564 0.00379 0.00972 0.00088 37 16 C 1S -0.00520 0.00476 0.00829 0.00427 -0.00295 38 1PX -0.01244 -0.00835 -0.00806 -0.00816 -0.00964 39 1PY 0.00189 0.01456 0.01009 0.01082 -0.00465 40 1PZ -0.01794 0.01829 0.00248 0.00914 0.00244 41 17 C 1S 0.02897 -0.12672 -0.05914 -0.08592 0.00801 42 1PX 0.09346 -0.25805 -0.12204 -0.20692 -0.01128 43 1PY 0.02349 -0.08483 -0.02086 -0.05692 -0.01306 44 1PZ 0.10362 -0.28645 -0.10810 -0.19133 -0.01067 45 18 H 1S 0.00345 -0.01064 -0.00528 -0.00823 -0.00063 46 19 H 1S 0.01332 -0.04592 -0.01974 -0.03009 0.00997 47 20 H 1S -0.00140 0.00241 0.00571 -0.00660 -0.00183 48 21 H 1S -0.00283 0.00746 0.00221 0.00562 0.00032 49 22 O 1S -0.00318 0.00868 -0.00211 0.00102 -0.00010 50 1PX -0.02933 0.07246 0.02510 0.04953 0.00081 51 1PY -0.00038 -0.01531 -0.00142 -0.00066 0.00185 52 1PZ -0.03075 0.07969 0.03582 0.06459 0.00682 53 23 O 1S 0.00098 -0.00557 -0.00219 -0.00367 -0.00038 54 1PX 0.00504 -0.01167 -0.00689 -0.00863 -0.00050 55 1PY 0.00112 -0.00926 -0.00541 -0.00694 -0.00398 56 1PZ -0.00026 0.01175 0.00821 0.01180 0.00529 26 27 28 29 30 26 8 H 1S 0.85667 27 9 H 1S -0.01381 0.85671 28 10 H 1S 0.00081 0.00076 0.85782 29 11 H 1S -0.00976 0.00776 0.02116 0.87074 30 12 H 1S 0.00077 0.00081 -0.03023 0.04078 0.85782 31 13 H 1S 0.00776 -0.00976 0.04076 -0.02456 0.02118 32 14 H 1S -0.01229 -0.01396 -0.00393 -0.00774 0.00520 33 15 C 1S -0.00111 -0.00110 0.00110 -0.00039 0.00110 34 1PX 0.00259 0.00259 0.00247 -0.00117 0.00247 35 1PY -0.00226 0.00225 -0.00562 0.00328 0.00561 36 1PZ -0.00281 -0.00281 -0.00348 0.00169 -0.00349 37 16 C 1S 0.00788 0.00332 0.02585 -0.01120 0.00448 38 1PX 0.01736 0.00546 0.03683 -0.00853 0.01256 39 1PY -0.00336 -0.00023 -0.01440 0.00756 -0.00006 40 1PZ 0.01889 0.00299 0.03784 -0.02466 0.00694 41 17 C 1S 0.00331 0.00786 0.00450 0.00241 0.02575 42 1PX 0.00546 0.01740 0.01260 0.00353 0.03688 43 1PY 0.00024 0.00341 0.00008 -0.00067 0.01447 44 1PZ 0.00301 0.01894 0.00700 0.00328 0.03782 45 18 H 1S 0.01144 0.01142 0.00154 -0.00057 0.00154 46 19 H 1S 0.00035 0.00313 0.00429 0.02596 0.00821 47 20 H 1S 0.00310 0.00035 0.00820 -0.00320 0.00427 48 21 H 1S 0.00080 0.00079 -0.00223 0.00129 -0.00223 49 22 O 1S 0.00056 0.00045 0.00166 -0.00024 -0.00378 50 1PX 0.00047 -0.00214 -0.00207 0.00022 -0.01611 51 1PY -0.00073 0.00126 -0.00136 0.00041 0.00634 52 1PZ -0.00172 -0.00412 -0.00319 -0.00089 -0.00866 53 23 O 1S 0.00046 0.00056 -0.00379 0.00340 0.00167 54 1PX -0.00211 0.00048 -0.01611 0.01061 -0.00201 55 1PY -0.00128 0.00072 -0.00637 0.00500 0.00137 56 1PZ -0.00409 -0.00171 -0.00858 0.00482 -0.00317 31 32 33 34 35 31 13 H 1S 0.87075 32 14 H 1S -0.00584 0.86792 33 15 C 1S -0.00039 -0.00042 1.12671 34 1PX -0.00118 -0.00020 -0.10474 0.96807 35 1PY -0.00326 0.00155 0.00020 -0.00001 0.68782 36 1PZ 0.00170 0.00087 0.09249 0.10657 0.00045 37 16 C 1S 0.00241 0.00794 0.02047 -0.00006 -0.04267 38 1PX 0.00349 -0.01114 -0.02568 0.01303 -0.05693 39 1PY 0.00068 0.01291 -0.05026 -0.02227 -0.01913 40 1PZ 0.00326 -0.01056 0.03124 -0.00042 0.04439 41 17 C 1S -0.01116 -0.00293 0.02046 -0.00003 0.04266 42 1PX -0.00862 -0.00958 -0.02563 0.01307 0.05691 43 1PY -0.00761 0.00461 0.05038 0.02224 -0.01935 44 1PZ -0.02461 0.00238 0.03112 -0.00057 -0.04428 45 18 H 1S -0.00057 -0.00063 0.56385 0.15129 0.00115 46 19 H 1S -0.00323 -0.00183 0.04624 0.04686 -0.07269 47 20 H 1S 0.02589 0.01004 0.04627 0.04698 0.07258 48 21 H 1S 0.00129 0.00032 0.55895 -0.75630 -0.00001 49 22 O 1S 0.00338 -0.00037 0.06166 0.11739 0.23964 50 1PX 0.01059 -0.00045 -0.15641 -0.05329 -0.29560 51 1PY -0.00497 0.00396 -0.33871 -0.39062 -0.45525 52 1PZ 0.00487 0.00527 0.13064 0.13738 0.29168 53 23 O 1S -0.00024 -0.00011 0.06170 0.11717 -0.24010 54 1PX 0.00021 0.00077 -0.15610 -0.05259 0.29558 55 1PY -0.00041 -0.00181 0.33933 0.39067 -0.45766 56 1PZ -0.00088 0.00674 0.12970 0.13598 -0.29072 36 37 38 39 40 36 1PZ 1.00394 37 16 C 1S -0.00416 1.12966 38 1PX -0.01420 0.11547 0.88908 39 1PY 0.02568 -0.02282 -0.09252 0.97610 40 1PZ -0.01067 -0.07077 0.10956 0.04783 0.99894 41 17 C 1S -0.00426 0.32546 0.06828 0.49100 0.05446 42 1PX -0.01441 0.06858 0.40118 -0.02089 0.26849 43 1PY -0.02563 -0.49063 0.02132 -0.61323 0.08204 44 1PZ -0.01045 0.05664 0.26856 -0.07882 0.43153 45 18 H 1S 0.78537 0.02197 -0.02798 -0.00712 0.02287 46 19 H 1S -0.03698 0.61440 0.24179 -0.50257 -0.49859 47 20 H 1S -0.03726 -0.04441 -0.00513 -0.03001 -0.04006 48 21 H 1S -0.26956 0.03207 -0.04843 -0.01112 0.02814 49 22 O 1S -0.10073 0.01849 0.03475 0.03307 -0.01754 50 1PX 0.13783 -0.00779 -0.10097 -0.02480 -0.05856 51 1PY 0.33728 0.06707 -0.02395 0.04248 0.00772 52 1PZ -0.01324 -0.02791 -0.06393 0.05295 -0.12631 53 23 O 1S -0.10004 0.08767 -0.24105 -0.09795 0.15517 54 1PX 0.13664 0.34563 -0.38915 -0.24596 0.43726 55 1PY -0.33614 0.16159 -0.28659 0.02829 0.17240 56 1PZ -0.01136 -0.18285 0.40648 0.12203 -0.03863 41 42 43 44 45 41 17 C 1S 1.12963 42 1PX 0.11527 0.88932 43 1PY 0.02239 0.09300 0.97582 44 1PZ -0.07115 0.10916 -0.04772 0.99922 45 18 H 1S 0.02196 -0.02806 0.00725 0.02283 0.87366 46 19 H 1S -0.04438 -0.00535 0.02977 -0.04041 -0.00526 47 20 H 1S 0.61458 0.24309 0.50112 -0.49924 -0.00524 48 21 H 1S 0.03210 -0.04830 0.01122 0.02815 -0.05731 49 22 O 1S 0.08777 -0.24099 0.09867 0.15502 0.00452 50 1PX 0.34551 -0.38787 0.24758 0.43681 -0.04889 51 1PY -0.16254 0.28810 0.02697 -0.17312 0.03783 52 1PZ -0.18263 0.40613 -0.12279 -0.03770 -0.07379 53 23 O 1S 0.01848 0.03477 -0.03311 -0.01735 0.00456 54 1PX -0.00767 -0.10077 0.02472 -0.05854 -0.04896 55 1PY -0.06713 0.02379 0.04221 -0.00817 -0.03795 56 1PZ -0.02747 -0.06383 -0.05342 -0.12603 -0.07378 46 47 48 49 50 46 19 H 1S 0.82535 47 20 H 1S 0.01517 0.82528 48 21 H 1S -0.00001 -0.00003 0.87192 49 22 O 1S 0.02159 -0.00810 -0.00213 1.85722 50 1PX 0.05723 -0.00771 0.03683 -0.09290 1.45279 51 1PY -0.04120 0.03747 0.04618 0.25209 -0.00746 52 1PZ -0.00629 0.02350 0.05984 0.02932 0.30470 53 23 O 1S -0.00811 0.02159 -0.00214 0.02559 -0.03803 54 1PX -0.00769 0.05717 0.03679 -0.03802 -0.01379 55 1PY -0.03738 0.04114 -0.04607 -0.00496 -0.01983 56 1PZ 0.02365 -0.00656 0.06000 0.03847 0.02583 51 52 53 54 55 51 1PY 1.40169 52 1PZ 0.06699 1.71399 53 23 O 1S 0.00507 0.03840 1.85726 54 1PX 0.02010 0.02589 -0.09310 1.45270 55 1PY 0.16328 0.02495 -0.25192 0.00823 1.40124 56 1PZ -0.02544 0.02799 0.02983 0.30465 -0.06661 56 56 1PZ 1.71484 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10350 2 1PX 0.00000 1.05057 3 1PY 0.00000 0.00000 1.00046 4 1PZ 0.00000 0.00000 0.00000 1.01961 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10353 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05106 7 1PY 0.00000 1.00034 8 1PZ 0.00000 0.00000 1.01984 9 3 C 1S 0.00000 0.00000 0.00000 1.12080 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95930 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04874 12 1PZ 0.00000 0.96752 13 4 C 1S 0.00000 0.00000 1.08634 14 1PX 0.00000 0.00000 0.00000 1.07749 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00105 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09975 17 5 C 1S 0.00000 1.08629 18 1PX 0.00000 0.00000 1.07756 19 1PY 0.00000 0.00000 0.00000 1.00082 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09980 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12079 22 1PX 0.00000 0.95970 23 1PY 0.00000 0.00000 1.04871 24 1PZ 0.00000 0.00000 0.00000 0.96782 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86796 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85667 27 9 H 1S 0.00000 0.85671 28 10 H 1S 0.00000 0.00000 0.85782 29 11 H 1S 0.00000 0.00000 0.00000 0.87074 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.87075 32 14 H 1S 0.00000 0.86792 33 15 C 1S 0.00000 0.00000 1.12671 34 1PX 0.00000 0.00000 0.00000 0.96807 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68782 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00394 37 16 C 1S 0.00000 1.12966 38 1PX 0.00000 0.00000 0.88908 39 1PY 0.00000 0.00000 0.00000 0.97610 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99894 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12963 42 1PX 0.00000 0.88932 43 1PY 0.00000 0.00000 0.97582 44 1PZ 0.00000 0.00000 0.00000 0.99922 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.87366 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82535 47 20 H 1S 0.00000 0.82528 48 21 H 1S 0.00000 0.00000 0.87192 49 22 O 1S 0.00000 0.00000 0.00000 1.85722 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45279 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40169 52 1PZ 0.00000 1.71399 53 23 O 1S 0.00000 0.00000 1.85726 54 1PX 0.00000 0.00000 0.00000 1.45270 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40124 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71484 Gross orbital populations: 1 1 1 C 1S 1.10350 2 1PX 1.05057 3 1PY 1.00046 4 1PZ 1.01961 5 2 C 1S 1.10353 6 1PX 1.05106 7 1PY 1.00034 8 1PZ 1.01984 9 3 C 1S 1.12080 10 1PX 0.95930 11 1PY 1.04874 12 1PZ 0.96752 13 4 C 1S 1.08634 14 1PX 1.07749 15 1PY 1.00105 16 1PZ 1.09975 17 5 C 1S 1.08629 18 1PX 1.07756 19 1PY 1.00082 20 1PZ 1.09980 21 6 C 1S 1.12079 22 1PX 0.95970 23 1PY 1.04871 24 1PZ 0.96782 25 7 H 1S 0.86796 26 8 H 1S 0.85667 27 9 H 1S 0.85671 28 10 H 1S 0.85782 29 11 H 1S 0.87074 30 12 H 1S 0.85782 31 13 H 1S 0.87075 32 14 H 1S 0.86792 33 15 C 1S 1.12671 34 1PX 0.96807 35 1PY 0.68782 36 1PZ 1.00394 37 16 C 1S 1.12966 38 1PX 0.88908 39 1PY 0.97610 40 1PZ 0.99894 41 17 C 1S 1.12963 42 1PX 0.88932 43 1PY 0.97582 44 1PZ 0.99922 45 18 H 1S 0.87366 46 19 H 1S 0.82535 47 20 H 1S 0.82528 48 21 H 1S 0.87192 49 22 O 1S 1.85722 50 1PX 1.45279 51 1PY 1.40169 52 1PZ 1.71399 53 23 O 1S 1.85726 54 1PX 1.45270 55 1PY 1.40124 56 1PZ 1.71484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264632 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264470 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.097021 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.867962 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856666 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856710 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870738 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870747 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786542 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873663 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825277 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871918 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425689 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.426034 Mulliken charges: 1 1 C -0.174130 2 C -0.174773 3 C -0.096354 4 C -0.264632 5 C -0.264470 6 C -0.097021 7 H 0.132038 8 H 0.143334 9 H 0.143290 10 H 0.142179 11 H 0.129262 12 H 0.142182 13 H 0.129253 14 H 0.132075 15 C 0.213458 16 C 0.006221 17 C 0.006016 18 H 0.126337 19 H 0.174651 20 H 0.174723 21 H 0.128082 22 O -0.425689 23 O -0.426034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030839 2 C -0.031439 3 C 0.035684 4 C 0.006809 5 C 0.006964 6 C 0.035054 15 C 0.467877 16 C 0.180872 17 C 0.180739 22 O -0.425689 23 O -0.426034 APT charges: 1 1 C -0.174130 2 C -0.174773 3 C -0.096354 4 C -0.264632 5 C -0.264470 6 C -0.097021 7 H 0.132038 8 H 0.143334 9 H 0.143290 10 H 0.142179 11 H 0.129262 12 H 0.142182 13 H 0.129253 14 H 0.132075 15 C 0.213458 16 C 0.006221 17 C 0.006016 18 H 0.126337 19 H 0.174651 20 H 0.174723 21 H 0.128082 22 O -0.425689 23 O -0.426034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030839 2 C -0.031439 3 C 0.035684 4 C 0.006809 5 C 0.006964 6 C 0.035054 15 C 0.467877 16 C 0.180872 17 C 0.180739 22 O -0.425689 23 O -0.426034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1524 Y= -0.0011 Z= -0.8213 Tot= 1.4151 N-N= 3.821403702018D+02 E-N=-6.880733515606D+02 KE=-3.752887458572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023671 2 O -1.086770 -1.118410 3 O -1.057422 -0.868343 4 O -0.964273 -0.969665 5 O -0.953676 -0.967426 6 O -0.944924 -0.984034 7 O -0.867814 -0.803188 8 O -0.801067 -0.736022 9 O -0.787718 -0.817634 10 O -0.765501 -0.794921 11 O -0.658271 -0.633346 12 O -0.634219 -0.606744 13 O -0.621568 -0.602795 14 O -0.602473 -0.640926 15 O -0.583667 -0.555537 16 O -0.567822 -0.543515 17 O -0.552656 -0.507380 18 O -0.528806 -0.499500 19 O -0.502927 -0.527561 20 O -0.499276 -0.494003 21 O -0.493843 -0.487776 22 O -0.486196 -0.342720 23 O -0.463812 -0.415804 24 O -0.461725 -0.470794 25 O -0.443945 -0.403988 26 O -0.429382 -0.448096 27 O -0.423917 -0.445407 28 O -0.388791 -0.382056 29 O -0.308445 -0.370839 30 O -0.298951 -0.302334 31 V 0.016304 -0.300255 32 V 0.017916 -0.285336 33 V 0.061136 -0.190750 34 V 0.083462 -0.151133 35 V 0.089346 -0.257392 36 V 0.113455 -0.133732 37 V 0.143961 -0.214549 38 V 0.148813 -0.227473 39 V 0.162422 -0.159979 40 V 0.168107 -0.153999 41 V 0.173743 -0.219010 42 V 0.184882 -0.270742 43 V 0.185589 -0.196647 44 V 0.188630 -0.267258 45 V 0.192288 -0.245688 46 V 0.199762 -0.225993 47 V 0.207496 -0.259811 48 V 0.208357 -0.240237 49 V 0.212164 -0.257045 50 V 0.217983 -0.270280 51 V 0.219141 -0.261659 52 V 0.227080 -0.263241 53 V 0.230032 -0.261816 54 V 0.236032 -0.243474 55 V 0.239538 -0.246719 56 V 0.241077 -0.215553 Total kinetic energy from orbitals=-3.752887458572D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.121 0.018 83.077 0.849 -0.053 68.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009058 0.000051170 -0.000027373 2 6 0.000003154 -0.000049109 -0.000032583 3 6 0.000050985 -0.000006083 0.000070375 4 6 -0.000015544 0.000002676 -0.000000759 5 6 -0.000004795 0.000005234 0.000000883 6 6 0.000003713 -0.000013455 0.000031544 7 1 -0.000005386 0.000004758 -0.000005256 8 1 0.000003179 -0.000002209 0.000001346 9 1 0.000002622 0.000002166 0.000000896 10 1 -0.000000756 0.000003600 0.000002477 11 1 0.000015878 -0.000007880 0.000005555 12 1 -0.000001252 0.000000868 0.000001945 13 1 0.000000471 -0.000000592 -0.000000373 14 1 0.000003672 -0.000001216 0.000005487 15 6 0.000003053 0.000002101 0.000000094 16 6 -0.000035097 0.000053355 -0.000029021 17 6 -0.000002057 -0.000051575 -0.000002715 18 1 0.000003294 -0.000000804 -0.000000900 19 1 -0.000025641 0.000006098 -0.000006170 20 1 -0.000011262 -0.000002463 -0.000000078 21 1 -0.000000857 0.000000332 0.000003037 22 8 -0.000002034 -0.000000543 -0.000009247 23 8 0.000005603 0.000003570 -0.000009164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070375 RMS 0.000019129 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 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640271 0.711631 1.444517 2 6 0 0.638906 -0.707549 1.446177 3 6 0 1.039145 -1.360281 0.300978 4 6 0 2.117080 -0.773035 -0.577804 5 6 0 2.119110 0.769299 -0.579123 6 6 0 1.042668 1.360978 0.298327 7 1 0 0.873359 -2.430956 0.187985 8 1 0 0.164654 -1.243385 2.263332 9 1 0 0.166635 1.250215 2.260253 10 1 0 3.092554 -1.138967 -0.189333 11 1 0 2.050354 -1.159925 -1.611158 12 1 0 3.095498 1.133234 -0.190999 13 1 0 2.053813 1.154706 -1.613112 14 1 0 0.878086 2.431395 0.181904 15 6 0 -2.367247 0.001331 0.324185 16 6 0 -0.597486 -0.693974 -0.970155 17 6 0 -0.597295 0.691320 -0.972575 18 1 0 -2.200806 0.002930 1.409323 19 1 0 -0.243340 -1.423571 -1.672865 20 1 0 -0.241306 1.418893 -1.676275 21 1 0 -3.412616 0.001381 -0.008727 22 8 0 -1.710810 1.164918 -0.248934 23 8 0 -1.712017 -1.164452 -0.245566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419182 0.000000 3 C 2.399917 1.377582 0.000000 4 C 2.911182 2.507147 1.509655 0.000000 5 C 2.507072 2.911001 2.544802 1.542337 0.000000 6 C 1.377434 2.399872 2.721262 2.544794 1.509546 7 H 3.392500 2.146660 1.089310 2.209519 3.518804 8 H 2.172271 1.086176 2.151565 3.479260 3.993789 9 H 1.086200 2.172234 3.378568 3.994039 3.479296 10 H 3.479637 2.980169 2.122705 1.111919 2.177386 11 H 3.850740 3.397665 2.172315 1.105422 2.189001 12 H 2.980067 3.479034 3.269288 2.177333 1.111946 13 H 3.397574 3.850871 3.319405 2.189075 1.105411 14 H 2.146703 3.392427 3.796963 3.518613 2.209494 15 C 3.287071 3.286081 3.668518 4.639226 4.640381 16 C 3.055881 2.714316 2.176764 2.743913 3.110300 17 C 2.715569 3.055387 2.917008 3.109343 2.745859 18 H 2.928347 2.927473 3.685655 4.816112 4.816940 19 H 3.880454 3.319559 2.354746 2.682152 3.403839 20 H 3.319148 3.878948 3.643198 3.401937 2.682774 21 H 4.363745 4.362815 4.665642 5.612585 5.613826 22 O 2.932716 3.449738 3.773762 4.303088 3.864431 23 O 3.450990 2.932165 2.811753 3.863364 4.304439 6 7 8 9 10 6 C 0.000000 7 H 3.797315 0.000000 8 H 3.378589 2.493923 0.000000 9 H 2.151478 4.283080 2.493603 0.000000 10 H 3.269491 2.595464 3.820873 4.502185 0.000000 11 H 3.319113 2.497549 4.309815 4.934065 1.763011 12 H 2.122597 4.217224 4.501323 3.821068 2.272203 13 H 2.172224 4.182629 4.934225 4.309701 2.892588 14 H 1.089236 4.862357 4.283146 2.494170 4.217721 15 C 3.671079 4.054145 3.423468 3.424709 5.601197 16 C 2.919243 2.553777 3.367217 3.846985 3.797907 17 C 2.180163 3.641198 3.846394 3.368551 4.192661 18 H 3.687646 4.106818 2.806783 2.807950 5.646175 19 H 3.645974 2.392614 3.961385 4.773535 3.661974 20 H 2.356055 4.420326 4.772110 3.961203 4.457384 21 H 4.668227 4.931991 4.416849 4.418020 6.606834 22 O 2.814174 4.449621 3.953323 3.134979 5.327640 23 O 3.776494 2.911386 3.134118 3.954628 4.804969 11 12 13 14 15 11 H 0.000000 12 H 2.892707 0.000000 13 H 2.314634 1.762944 0.000000 14 H 4.181730 2.596381 2.496868 0.000000 15 C 4.960772 5.602517 4.962777 4.056802 0.000000 16 C 2.763883 4.193316 3.295512 3.643142 2.300178 17 C 3.293165 3.800377 2.766475 2.556841 2.300087 18 H 5.343023 5.647075 5.344482 4.108963 1.097830 19 H 2.309621 4.458813 3.453692 4.422502 3.244924 20 H 3.450543 3.663592 2.311138 2.393957 3.245142 21 H 5.810375 6.608318 5.812578 4.934717 1.097100 22 O 4.626759 4.806762 4.004182 2.914098 1.453722 23 O 4.002537 5.328653 4.629272 4.452133 1.453613 16 17 18 19 20 16 C 0.000000 17 C 1.385296 0.000000 18 H 2.952664 2.952722 0.000000 19 H 1.073095 2.255760 3.920008 0.000000 20 H 2.256032 1.072980 3.919886 2.842467 0.000000 21 H 3.054967 3.054677 1.865302 3.852811 3.853215 22 O 2.283666 1.409918 2.083297 3.298685 2.064279 23 O 1.410163 2.283646 2.083351 2.064301 3.299030 21 22 23 21 H 0.000000 22 O 2.075491 0.000000 23 O 2.075402 2.329373 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490953 1.0783640 0.9917200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9755296570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.071560 -0.000046 -0.007571 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711298793550E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.14D-07 Max=9.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555217 0.002588444 -0.000966472 2 6 0.000547744 -0.002590073 -0.000965470 3 6 0.008217660 -0.003136135 0.007109629 4 6 -0.000346093 0.000040919 0.000157534 5 6 -0.000333767 -0.000030506 0.000158339 6 6 0.008137812 0.003113396 0.007031304 7 1 0.000194185 -0.000065399 0.000078133 8 1 -0.000523518 0.000157428 -0.000254082 9 1 -0.000524345 -0.000156722 -0.000254987 10 1 0.000120599 0.000070821 -0.000231091 11 1 -0.000248576 -0.000033642 0.000070271 12 1 0.000119519 -0.000066950 -0.000230500 13 1 -0.000262708 0.000025817 0.000063860 14 1 0.000206000 0.000070070 0.000090536 15 6 -0.000642355 0.000006274 0.000358081 16 6 -0.007965813 0.002580487 -0.007731779 17 6 -0.007896507 -0.002583937 -0.007670196 18 1 -0.000012512 -0.000001173 0.000019097 19 1 0.000574174 -0.000097371 0.000961263 20 1 0.000586292 0.000101288 0.000965440 21 1 -0.000045702 0.000000451 0.000035360 22 8 -0.000235971 0.000323982 0.000605634 23 8 -0.000221335 -0.000317472 0.000600097 ------------------------------------------------------------------- Cartesian Forces: Max 0.008217660 RMS 0.002777867 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 = 0.000019571 at pt 19 Maximum DWI gradient std dev = 0.030063207 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641338 0.716158 1.442545 2 6 0 0.639963 -0.712088 1.444217 3 6 0 1.052488 -1.365128 0.313105 4 6 0 2.116711 -0.772983 -0.577492 5 6 0 2.118724 0.769258 -0.578839 6 6 0 1.055872 1.365786 0.310333 7 1 0 0.877937 -2.433130 0.190106 8 1 0 0.154279 -1.240942 2.259239 9 1 0 0.156271 1.247791 2.256148 10 1 0 3.095394 -1.137613 -0.194186 11 1 0 2.045350 -1.160332 -1.610147 12 1 0 3.098282 1.131974 -0.195916 13 1 0 2.048617 1.154993 -1.612186 14 1 0 0.882825 2.433607 0.184176 15 6 0 -2.368270 0.001343 0.324763 16 6 0 -0.610754 -0.688864 -0.982658 17 6 0 -0.610434 0.686217 -0.984952 18 1 0 -2.201064 0.002910 1.409749 19 1 0 -0.231216 -1.429353 -1.658711 20 1 0 -0.229026 1.424705 -1.662011 21 1 0 -3.413638 0.001396 -0.007985 22 8 0 -1.711223 1.165348 -0.248182 23 8 0 -1.712418 -1.164871 -0.244820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428248 0.000000 3 C 2.403420 1.369690 0.000000 4 C 2.911153 2.504356 1.508764 0.000000 5 C 2.504293 2.910992 2.547161 1.542243 0.000000 6 C 1.369584 2.403380 2.730918 2.547145 1.508684 7 H 3.397440 2.142758 1.089140 2.209040 3.519392 8 H 2.175880 1.086202 2.147006 3.480972 3.994325 9 H 1.086220 2.175849 3.377272 3.994543 3.481001 10 H 3.483927 2.982378 2.117209 1.112520 2.176695 11 H 3.848557 3.391928 2.174079 1.105219 2.189132 12 H 2.982286 3.483380 3.268011 2.176682 1.112531 13 H 3.391812 3.848623 3.324159 2.189137 1.105221 14 H 2.142764 3.397364 3.804707 3.519209 2.209004 15 C 3.289094 3.288105 3.683608 4.639903 4.641047 16 C 3.069761 2.730303 2.214206 2.758677 3.120776 17 C 2.731405 3.069139 2.942495 3.119713 2.760458 18 H 2.930707 2.929820 3.695910 4.816047 4.816881 19 H 3.870705 3.301754 2.353737 2.666949 3.394442 20 H 3.301188 3.869067 3.650552 3.392418 2.667360 21 H 4.365519 4.364589 4.681535 5.613267 5.614492 22 O 2.931701 3.452109 3.788990 4.303330 3.864546 23 O 3.453352 2.931136 2.827736 3.863480 4.304658 6 7 8 9 10 6 C 0.000000 7 H 3.804982 0.000000 8 H 3.377297 2.495256 0.000000 9 H 2.146952 4.282349 2.488736 0.000000 10 H 3.268210 2.596760 3.831465 4.509184 0.000000 11 H 3.323941 2.494751 4.307527 4.931117 1.762968 12 H 2.117167 4.217691 4.508400 3.831640 2.269589 13 H 2.173949 4.182509 4.931222 4.307389 2.891801 14 H 1.089083 4.866744 4.282403 2.495418 4.218084 15 C 3.686010 4.059884 3.413023 3.414263 5.605191 16 C 2.944666 2.575663 3.376383 3.850822 3.815573 17 C 2.217241 3.650525 3.850130 3.377563 4.205334 18 H 3.697807 4.111212 2.795790 2.796989 5.650298 19 H 3.653291 2.378216 3.941374 4.758505 3.646407 20 H 2.354693 4.420249 4.756974 3.941031 4.446545 21 H 4.683953 4.937993 4.406103 4.407273 6.610561 22 O 2.830005 4.454760 3.944298 3.125060 5.330114 23 O 3.791550 2.916776 3.124205 3.945602 4.808157 11 12 13 14 15 11 H 0.000000 12 H 2.891951 0.000000 13 H 2.315328 1.762994 0.000000 14 H 4.181801 2.597493 2.494161 0.000000 15 C 4.957158 5.606481 4.958990 4.062671 0.000000 16 C 2.769641 4.206110 3.296721 3.652685 2.296650 17 C 3.294510 3.817834 2.771954 2.578770 2.296605 18 H 5.339001 5.651196 5.340335 4.113476 1.097795 19 H 2.292920 4.448114 3.446542 4.422644 3.247778 20 H 3.443529 3.647754 2.294098 2.379601 3.248014 21 H 5.806641 6.612007 5.808656 4.940868 1.097049 22 O 4.623372 4.809905 3.999626 2.919674 1.454265 23 O 3.998120 5.331109 4.625673 4.457395 1.454174 16 17 18 19 20 16 C 0.000000 17 C 1.375083 0.000000 18 H 2.954869 2.954929 0.000000 19 H 1.072110 2.252419 3.917541 0.000000 20 H 2.252645 1.072029 3.917415 2.854061 0.000000 21 H 3.046737 3.046539 1.865559 3.860019 3.860488 22 O 2.277848 1.408592 2.083253 3.303405 2.064724 23 O 1.408777 2.277870 2.083287 2.064703 3.303754 21 22 23 21 H 0.000000 22 O 2.076222 0.000000 23 O 2.076154 2.330222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431905 1.0746427 0.9886655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7306647018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000081 0.000001 0.000201 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943901757245E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815882 0.003495932 -0.001264056 2 6 0.000814257 -0.003504900 -0.001250284 3 6 0.012893370 -0.004917671 0.010955848 4 6 -0.000207691 0.000014294 0.000411660 5 6 -0.000223319 -0.000010931 0.000393290 6 6 0.012819296 0.004900383 0.010882131 7 1 0.000466914 -0.000197063 0.000240054 8 1 -0.000811673 0.000218377 -0.000354823 9 1 -0.000811000 -0.000217024 -0.000355131 10 1 0.000253061 0.000121052 -0.000448737 11 1 -0.000460398 -0.000026073 0.000101098 12 1 0.000249995 -0.000119160 -0.000449930 13 1 -0.000461667 0.000024883 0.000098596 14 1 0.000470421 0.000199121 0.000242485 15 6 -0.001063161 0.000009203 0.000598340 16 6 -0.012527510 0.003632183 -0.012182445 17 6 -0.012449908 -0.003633354 -0.012103419 18 1 -0.000030326 -0.000000765 0.000034033 19 1 0.000830872 -0.000275276 0.001213746 20 1 0.000829351 0.000274515 0.001214979 21 1 -0.000084232 0.000000769 0.000059753 22 8 -0.000660696 0.000538377 0.000986170 23 8 -0.000651838 -0.000526872 0.000976641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012893370 RMS 0.004328052 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 = 0.000015891 at pt 45 Maximum DWI gradient std dev = 0.018909131 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642225 0.719811 1.441204 2 6 0 0.640849 -0.715750 1.442890 3 6 0 1.066185 -1.370281 0.324809 4 6 0 2.116667 -0.772985 -0.576979 5 6 0 2.118666 0.769263 -0.578343 6 6 0 1.069496 1.370924 0.321962 7 1 0 0.884884 -2.436072 0.193948 8 1 0 0.144050 -1.238519 2.255227 9 1 0 0.146052 1.245385 2.252129 10 1 0 3.099113 -1.136087 -0.200402 11 1 0 2.039214 -1.160533 -1.608999 12 1 0 3.101963 1.130463 -0.202138 13 1 0 2.042475 1.155186 -1.611068 14 1 0 0.889811 2.436562 0.188041 15 6 0 -2.369424 0.001353 0.325407 16 6 0 -0.624158 -0.684911 -0.995584 17 6 0 -0.623762 0.682260 -0.997797 18 1 0 -2.201490 0.002901 1.410229 19 1 0 -0.220901 -1.434528 -1.646100 20 1 0 -0.218732 1.429870 -1.649408 21 1 0 -3.414806 0.001405 -0.007188 22 8 0 -1.711881 1.165790 -0.247387 23 8 0 -1.713070 -1.165303 -0.244032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435563 0.000000 3 C 2.407190 1.363608 0.000000 4 C 2.911268 2.502236 1.507812 0.000000 5 C 2.502177 2.911115 2.549716 1.542250 0.000000 6 C 1.363528 2.407162 2.741209 2.549708 1.507748 7 H 3.402077 2.139841 1.088992 2.208501 3.520344 8 H 2.178501 1.086272 2.143410 3.482718 3.994923 9 H 1.086286 2.178473 3.376821 3.995122 3.482739 10 H 3.489345 2.986663 2.112697 1.113038 2.175885 11 H 3.845908 3.386338 2.174947 1.105105 2.189218 12 H 2.986556 3.488797 3.267382 2.175874 1.113045 13 H 3.386239 3.845988 3.328475 2.189221 1.105107 14 H 2.139847 3.402014 3.813380 3.520173 2.208464 15 C 3.291081 3.290098 3.699295 4.641003 4.642133 16 C 3.084623 2.747244 2.251761 2.774006 3.132378 17 C 2.748247 3.083931 2.969534 3.131258 2.775684 18 H 2.932855 2.931965 3.706949 4.816376 4.817207 19 H 3.862332 3.286505 2.354825 2.654220 3.386794 20 H 3.285926 3.860683 3.659152 3.384784 2.654620 21 H 4.367316 4.366392 4.697981 5.614405 5.615615 22 O 2.931220 3.454355 3.804828 4.304098 3.865211 23 O 3.455588 2.930655 2.844267 3.864150 4.305405 6 7 8 9 10 6 C 0.000000 7 H 3.813619 0.000000 8 H 3.376855 2.496365 0.000000 9 H 2.143374 4.281952 2.483907 0.000000 10 H 3.267616 2.597745 3.843566 4.517399 0.000000 11 H 3.328249 2.492006 4.304645 4.927557 1.762989 12 H 2.112682 4.218115 4.516632 3.843702 2.266552 13 H 2.174819 4.182730 4.927684 4.304515 2.890743 14 H 1.088947 4.872640 4.282012 2.496505 4.218498 15 C 3.701608 4.068027 3.402798 3.404041 5.610271 16 C 2.971674 2.599761 3.385911 3.855763 3.833878 17 C 2.254583 3.663368 3.855008 3.386997 4.219244 18 H 3.708795 4.117480 2.785086 2.786309 5.655778 19 H 3.661824 2.368888 3.923259 4.744764 3.633401 20 H 2.355696 4.422831 4.743214 3.922893 4.437550 21 H 4.700307 4.946624 4.395610 4.396784 6.615313 22 O 2.846453 4.462216 3.935512 3.115418 5.333527 23 O 3.807292 2.925072 3.114571 3.936823 4.812469 11 12 13 14 15 11 H 0.000000 12 H 2.890909 0.000000 13 H 2.315722 1.763012 0.000000 14 H 4.182053 2.598413 2.491456 0.000000 15 C 4.952574 5.611530 4.954404 4.070838 0.000000 16 C 2.774174 4.220085 3.297834 3.665605 2.293889 17 C 3.295587 3.836012 2.776433 2.602824 2.293869 18 H 5.334125 5.656655 5.335470 4.119781 1.097745 19 H 2.276965 4.439103 3.439581 4.425279 3.250345 20 H 3.436588 3.634729 2.278153 2.370341 3.250542 21 H 5.801916 6.616726 5.803926 4.949529 1.097016 22 O 4.619142 4.814187 3.994362 2.928013 1.454774 23 O 3.992842 5.334495 4.621426 4.464875 1.454698 16 17 18 19 20 16 C 0.000000 17 C 1.367173 0.000000 18 H 2.957871 2.957930 0.000000 19 H 1.071314 2.250197 3.915366 0.000000 20 H 2.250368 1.071245 3.915220 2.864401 0.000000 21 H 3.039025 3.038881 1.865800 3.866390 3.866819 22 O 2.273331 1.407452 2.083199 3.307729 2.065162 23 O 1.407599 2.273377 2.083228 2.065150 3.308028 21 22 23 21 H 0.000000 22 O 2.076883 0.000000 23 O 2.076827 2.331095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364939 1.0704913 0.9853156 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4376446095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000087 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124649756403E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.36D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.46D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803544 0.003328484 -0.000946802 2 6 0.000803304 -0.003335496 -0.000930589 3 6 0.015320548 -0.005913894 0.012462281 4 6 0.000169001 -0.000041502 0.000712902 5 6 0.000152082 0.000045370 0.000693753 6 6 0.015240170 0.005894420 0.012381096 7 1 0.000776165 -0.000311850 0.000449488 8 1 -0.000915573 0.000235804 -0.000388272 9 1 -0.000914737 -0.000234185 -0.000388701 10 1 0.000377440 0.000157819 -0.000648866 11 1 -0.000621962 -0.000013269 0.000131628 12 1 0.000373899 -0.000156548 -0.000648784 13 1 -0.000622389 0.000012651 0.000128643 14 1 0.000779185 0.000312901 0.000451014 15 6 -0.001359044 0.000010688 0.000760597 16 6 -0.014733433 0.003230002 -0.014549914 17 6 -0.014651434 -0.003236567 -0.014464150 18 1 -0.000046909 -0.000000866 0.000044731 19 1 0.000758604 -0.000307215 0.001161518 20 1 0.000756724 0.000307542 0.001160001 21 1 -0.000114256 0.000000913 0.000080066 22 8 -0.001170109 0.000635317 0.001180904 23 8 -0.001160820 -0.000620519 0.001167455 ------------------------------------------------------------------- Cartesian Forces: Max 0.015320548 RMS 0.005055898 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 = 0.000010532 at pt 45 Maximum DWI gradient std dev = 0.010348208 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642953 0.722698 1.440400 2 6 0 0.641578 -0.718643 1.442102 3 6 0 1.080159 -1.375603 0.336158 4 6 0 2.117013 -0.773037 -0.576241 5 6 0 2.118996 0.769319 -0.577623 6 6 0 1.083399 1.376229 0.333239 7 1 0 0.894475 -2.439789 0.199713 8 1 0 0.134251 -1.236219 2.251386 9 1 0 0.136263 1.243103 2.248282 10 1 0 3.103727 -1.134416 -0.207988 11 1 0 2.032097 -1.160566 -1.607646 12 1 0 3.106537 1.128802 -0.209719 13 1 0 2.035357 1.155215 -1.609747 14 1 0 0.899429 2.440288 0.193818 15 6 0 -2.370698 0.001362 0.326114 16 6 0 -0.637651 -0.682001 -1.008846 17 6 0 -0.637184 0.679344 -1.010984 18 1 0 -2.202037 0.002892 1.410761 19 1 0 -0.213233 -1.438932 -1.635844 20 1 0 -0.211088 1.434267 -1.639167 21 1 0 -3.416144 0.001415 -0.006254 22 8 0 -1.712819 1.166225 -0.246582 23 8 0 -1.714002 -1.165728 -0.243238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441343 0.000000 3 C 2.411092 1.359066 0.000000 4 C 2.911515 2.500715 1.506859 0.000000 5 C 2.500658 2.911371 2.552424 1.542357 0.000000 6 C 1.359007 2.411072 2.751835 2.552421 1.506808 7 H 3.406449 2.137716 1.088847 2.207887 3.521658 8 H 2.180329 1.086373 2.140623 3.484445 3.995583 9 H 1.086384 2.180302 3.377096 3.995763 3.484457 10 H 3.495921 2.992966 2.109287 1.113467 2.174978 11 H 3.842785 3.380800 2.175041 1.105073 2.189282 12 H 2.992835 3.495367 3.267451 2.174968 1.113471 13 H 3.380718 3.842882 3.332265 2.189282 1.105075 14 H 2.137723 3.406397 3.822819 3.521499 2.207850 15 C 3.293032 3.292058 3.715448 4.642574 4.643690 16 C 3.100312 2.764944 2.289321 2.789912 3.145058 17 C 2.765848 3.099552 2.997810 3.143885 2.791492 18 H 2.934787 2.933895 3.718579 4.817099 4.817926 19 H 3.856031 3.274640 2.359166 2.645037 3.381641 20 H 3.274057 3.854384 3.669414 3.379653 2.645435 21 H 4.369134 4.368217 4.714888 5.616092 5.617287 22 O 2.931261 3.456525 3.821152 4.305465 3.866514 23 O 3.457749 2.930702 2.861308 3.865460 4.306750 6 7 8 9 10 6 C 0.000000 7 H 3.823024 0.000000 8 H 3.377136 2.497175 0.000000 9 H 2.140602 4.281964 2.479325 0.000000 10 H 3.267719 2.598271 3.857029 4.526776 0.000000 11 H 3.332025 2.489406 4.301125 4.923414 1.762985 12 H 2.109292 4.218494 4.526019 3.857119 2.263221 13 H 2.174917 4.183278 4.923566 4.301008 2.889421 14 H 1.088809 4.880082 4.282030 2.497297 4.218872 15 C 3.717673 4.078794 3.393089 3.394335 5.616457 16 C 2.999919 2.626375 3.395895 3.861846 3.852786 17 C 2.291940 3.679776 3.861029 3.396890 4.234258 18 H 3.720376 4.125738 2.774940 2.776187 5.662592 19 H 3.672011 2.366010 3.907991 4.733064 3.624048 20 H 2.359968 4.428551 4.731507 3.907616 4.431072 21 H 4.717123 4.958159 4.385657 4.386835 6.621142 22 O 2.863412 4.472192 3.927245 3.106342 5.337935 23 O 3.823522 2.936595 3.105504 3.928565 4.817960 11 12 13 14 15 11 H 0.000000 12 H 2.889607 0.000000 13 H 2.315785 1.763009 0.000000 14 H 4.182626 2.598877 2.488893 0.000000 15 C 4.947132 5.617682 4.948966 4.081616 0.000000 16 C 2.777615 4.235158 3.298700 3.682079 2.291846 17 C 3.296413 3.854801 2.779829 2.629382 2.291846 18 H 5.328444 5.663444 5.329806 4.128067 1.097683 19 H 2.262695 4.432602 3.433138 4.431030 3.252442 20 H 3.430165 3.625364 2.263902 2.367522 3.252609 21 H 5.796378 6.622520 5.798389 4.961078 1.097007 22 O 4.614202 4.819643 3.988379 2.939563 1.455229 23 O 3.986841 5.338876 4.616473 4.474862 1.455167 16 17 18 19 20 16 C 0.000000 17 C 1.361347 0.000000 18 H 2.961567 2.961621 0.000000 19 H 1.070608 2.248839 3.913566 0.000000 20 H 2.248967 1.070552 3.913410 2.873202 0.000000 21 H 3.031876 3.031779 1.866009 3.871537 3.871932 22 O 2.270017 1.406540 2.083138 3.311442 2.065511 23 O 1.406655 2.270080 2.083162 2.065502 3.311698 21 22 23 21 H 0.000000 22 O 2.077464 0.000000 23 O 2.077419 2.331956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291538 1.0659182 0.9816866 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0982528415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157791477043E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712933 0.002766119 -0.000537948 2 6 0.000714649 -0.002770827 -0.000520627 3 6 0.016209907 -0.006200692 0.012736737 4 6 0.000648486 -0.000097101 0.000991115 5 6 0.000629830 0.000100786 0.000971302 6 6 0.016130547 0.006180065 0.012656144 7 1 0.001065333 -0.000401042 0.000656933 8 1 -0.000907354 0.000227789 -0.000383072 9 1 -0.000906422 -0.000226040 -0.000383513 10 1 0.000470989 0.000172163 -0.000806406 11 1 -0.000738864 0.000006433 0.000157973 12 1 0.000467155 -0.000171331 -0.000805451 13 1 -0.000738614 -0.000006599 0.000154891 14 1 0.001067238 0.000401728 0.000657406 15 6 -0.001546393 0.000010986 0.000857702 16 6 -0.015479158 0.002466678 -0.015460843 17 6 -0.015400654 -0.002476684 -0.015376960 18 1 -0.000059127 -0.000000881 0.000051749 19 1 0.000543251 -0.000281895 0.000936588 20 1 0.000541022 0.000282070 0.000934455 21 1 -0.000136643 0.000001054 0.000098535 22 8 -0.001647774 0.000640301 0.001214593 23 8 -0.001640338 -0.000623078 0.001198696 ------------------------------------------------------------------- Cartesian Forces: Max 0.016209907 RMS 0.005287910 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 = 0.000006415 at pt 34 Maximum DWI gradient std dev = 0.007211179 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643569 0.724957 1.439988 2 6 0 0.642195 -0.720905 1.441705 3 6 0 1.094272 -1.380897 0.347221 4 6 0 2.117774 -0.773128 -0.575290 5 6 0 2.119740 0.769414 -0.576689 6 6 0 1.097444 1.381505 0.344234 7 1 0 0.906708 -2.444180 0.207417 8 1 0 0.125058 -1.234083 2.247745 9 1 0 0.127081 1.240986 2.244635 10 1 0 3.109102 -1.132742 -0.216837 11 1 0 2.024069 -1.160401 -1.606073 12 1 0 3.111871 1.127134 -0.218556 13 1 0 2.027333 1.155049 -1.608205 14 1 0 0.911676 2.444685 0.201523 15 6 0 -2.372085 0.001372 0.326877 16 6 0 -0.651175 -0.679897 -1.022292 17 6 0 -0.650643 0.677230 -1.024359 18 1 0 -2.202672 0.002883 1.411335 19 1 0 -0.208348 -1.442563 -1.628220 20 1 0 -0.206227 1.437891 -1.631564 21 1 0 -3.417656 0.001427 -0.005145 22 8 0 -1.714031 1.166634 -0.245809 23 8 0 -1.715211 -1.166125 -0.242476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445864 0.000000 3 C 2.414932 1.355676 0.000000 4 C 2.911853 2.499665 1.505977 0.000000 5 C 2.499609 2.911718 2.555197 1.542544 0.000000 6 C 1.355631 2.414917 2.762406 2.555199 1.505936 7 H 3.410558 2.136144 1.088713 2.207199 3.523273 8 H 2.181550 1.086500 2.138438 3.486104 3.996270 9 H 1.086509 2.181526 3.377855 3.996435 3.486106 10 H 3.503565 3.001000 2.106960 1.113796 2.174057 11 H 3.839121 3.375157 2.174512 1.105113 2.189285 12 H 3.000838 3.503001 3.268185 2.174048 1.113798 13 H 3.375095 3.839240 3.335464 2.189283 1.105115 14 H 2.136151 3.410518 3.832708 3.523128 2.207163 15 C 3.294960 3.293997 3.731852 4.644630 4.645731 16 C 3.116537 2.783123 2.326705 2.806347 3.158644 17 C 2.783931 3.115716 3.026855 3.157425 2.807833 18 H 2.936546 2.935654 3.730553 4.818208 4.819030 19 H 3.851987 3.266290 2.367063 2.639630 3.379134 20 H 3.265710 3.850351 3.681366 3.377174 2.640028 21 H 4.370978 4.370072 4.732069 5.618361 5.619539 22 O 2.931769 3.458658 3.837730 4.307432 3.868471 23 O 3.459873 2.931220 2.878726 3.867426 4.308695 6 7 8 9 10 6 C 0.000000 7 H 3.832880 0.000000 8 H 3.377897 2.497648 0.000000 9 H 2.138428 4.282350 2.475071 0.000000 10 H 3.268487 2.598154 3.871557 4.537166 0.000000 11 H 3.335209 2.487033 4.296928 4.918656 1.762963 12 H 2.106977 4.218825 4.536412 3.871595 2.259878 13 H 2.174395 4.184105 4.918836 4.296826 2.887925 14 H 1.088681 4.888871 4.282420 2.497756 4.219205 15 C 3.733993 4.092124 3.384052 3.385302 5.623633 16 C 3.028934 2.655538 3.406289 3.868887 3.872145 17 C 2.329133 3.699435 3.868009 3.407198 4.250149 18 H 3.732301 4.135913 2.765501 2.766773 5.670585 19 H 3.683887 2.369842 3.895860 4.723658 3.618489 20 H 2.367808 4.437449 4.722100 3.895482 4.427303 21 H 4.734217 4.972554 4.376394 4.377576 6.627949 22 O 2.880749 4.484604 3.919631 3.097989 5.343275 23 O 3.840010 2.951319 3.097161 3.920962 4.824496 11 12 13 14 15 11 H 0.000000 12 H 2.888136 0.000000 13 H 2.315453 1.762987 0.000000 14 H 4.183475 2.598704 2.486558 0.000000 15 C 4.940869 5.624821 4.942711 4.094946 0.000000 16 C 2.780039 4.251102 3.299201 3.701789 2.290397 17 C 3.296872 3.874047 2.782219 2.658482 2.290412 18 H 5.321966 5.671407 5.323350 4.138261 1.097613 19 H 2.250287 4.428809 3.427281 4.439944 3.254091 20 H 3.424323 3.619797 2.251519 2.371402 3.254231 21 H 5.790093 6.629289 5.792111 4.975473 1.097021 22 O 4.608558 4.826141 3.981716 2.954295 1.455624 23 O 3.980156 5.344187 4.610824 4.487273 1.455574 16 17 18 19 20 16 C 0.000000 17 C 1.357129 0.000000 18 H 2.965784 2.965830 0.000000 19 H 1.070001 2.248064 3.912229 0.000000 20 H 2.248159 1.069957 3.912068 2.880456 0.000000 21 H 3.025261 3.025205 1.866174 3.875453 3.875815 22 O 2.267657 1.405863 2.083078 3.314521 2.065761 23 O 1.405953 2.267731 2.083096 2.065754 3.314740 21 22 23 21 H 0.000000 22 O 2.077971 0.000000 23 O 2.077937 2.332763 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214265 1.0609795 0.9778315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7213967931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000096 0.000000 0.000122 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191450438097E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619516 0.002155262 -0.000206006 2 6 0.000623175 -0.002158086 -0.000188862 3 6 0.016153121 -0.005989530 0.012385559 4 6 0.001124205 -0.000135778 0.001212222 5 6 0.001104346 0.000139024 0.001192337 6 6 0.016078745 0.005969412 0.012309993 7 1 0.001303759 -0.000457293 0.000834055 8 1 -0.000835130 0.000205945 -0.000356380 9 1 -0.000834224 -0.000204211 -0.000356846 10 1 0.000527295 0.000164798 -0.000913745 11 1 -0.000813101 0.000028294 0.000180893 12 1 0.000523429 -0.000164265 -0.000912284 13 1 -0.000812520 -0.000028132 0.000177778 14 1 0.001304516 0.000457591 0.000833574 15 6 -0.001650935 0.000010559 0.000906834 16 6 -0.015377227 0.001749264 -0.015432996 17 6 -0.015306875 -0.001761861 -0.015355631 18 1 -0.000064664 -0.000000847 0.000055375 19 1 0.000283063 -0.000231720 0.000647655 20 1 0.000280968 0.000231807 0.000645484 21 1 -0.000152574 0.000001164 0.000116229 22 8 -0.002041727 0.000578184 0.001121185 23 8 -0.002037161 -0.000559581 0.001103580 ------------------------------------------------------------------- Cartesian Forces: Max 0.016153121 RMS 0.005232418 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 = 0.000003876 at pt 34 Maximum DWI gradient std dev = 0.005224234 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644112 0.726719 1.439850 2 6 0 0.642742 -0.722669 1.441582 3 6 0 1.108428 -1.386007 0.358055 4 6 0 2.118950 -0.773246 -0.574143 5 6 0 2.120899 0.769534 -0.575559 6 6 0 1.111537 1.386598 0.355003 7 1 0 0.921464 -2.449108 0.216976 8 1 0 0.116608 -1.232141 2.244336 9 1 0 0.118640 1.239062 2.241219 10 1 0 3.115071 -1.131202 -0.226780 11 1 0 2.015237 -1.160021 -1.604262 12 1 0 3.117798 1.125598 -0.228483 13 1 0 2.018508 1.154672 -1.606425 14 1 0 0.926435 2.449616 0.211073 15 6 0 -2.373575 0.001381 0.327690 16 6 0 -0.664699 -0.678385 -1.035788 17 6 0 -0.664108 0.675706 -1.037789 18 1 0 -2.203343 0.002874 1.411944 19 1 0 -0.206207 -1.445461 -1.623311 20 1 0 -0.204108 1.440783 -1.626675 21 1 0 -3.419343 0.001440 -0.003822 22 8 0 -1.715507 1.166997 -0.245111 23 8 0 -1.716685 -1.166475 -0.241790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449389 0.000000 3 C 2.418570 1.353112 0.000000 4 C 2.912252 2.498979 1.505199 0.000000 5 C 2.498921 2.912125 2.557946 1.542781 0.000000 6 C 1.353078 2.418559 2.772608 2.557952 1.505166 7 H 3.414414 2.134933 1.088597 2.206435 3.525111 8 H 2.182336 1.086643 2.136688 3.487662 3.996960 9 H 1.086650 2.182313 3.378902 3.997110 3.487655 10 H 3.512145 3.010438 2.105605 1.114024 2.173205 11 H 3.834891 3.369300 2.173490 1.105213 2.189195 12 H 3.010243 3.511568 3.269519 2.173197 1.114025 13 H 3.369259 3.835034 3.338035 2.189192 1.105215 14 H 2.134941 3.414384 3.842750 3.524981 2.206402 15 C 3.296885 3.295933 3.748348 4.647164 4.648249 16 C 3.133063 2.801557 2.363791 2.823264 3.172985 17 C 2.802274 3.132186 3.056293 3.171726 2.824664 18 H 2.938151 2.937260 3.742660 4.819660 4.820478 19 H 3.850242 3.261397 2.378573 2.637988 3.379261 20 H 3.260819 3.848620 3.694949 3.377329 2.638385 21 H 4.372858 4.371963 4.749387 5.621218 5.622378 22 O 2.932703 3.460796 3.854381 4.309973 3.871070 23 O 3.462002 2.932167 2.896424 3.870037 4.311215 6 7 8 9 10 6 C 0.000000 7 H 3.842892 0.000000 8 H 3.378943 2.497797 0.000000 9 H 2.136685 4.283070 2.471206 0.000000 10 H 3.269852 2.597250 3.886821 4.548381 0.000000 11 H 3.337763 2.484953 4.292050 4.913289 1.762930 12 H 2.105626 4.219104 4.547627 3.886805 2.256802 13 H 2.173381 4.185156 4.913498 4.291968 2.886363 14 H 1.088570 4.898730 4.283142 2.497892 4.219489 15 C 3.750410 4.107851 3.375814 3.377067 5.631644 16 C 3.058343 2.687153 3.417060 3.876725 3.891811 17 C 2.366041 3.721954 3.875789 3.417888 4.266714 18 H 3.744362 4.147841 2.756866 2.758163 5.679531 19 H 3.697395 2.380253 3.886953 4.716649 3.616620 20 H 2.379265 4.449406 4.715093 3.886574 4.426258 21 H 4.751452 4.989643 4.367938 4.369124 6.635597 22 O 2.898369 4.499262 3.912781 3.090490 5.349443 23 O 3.856576 2.969081 3.089675 3.914123 4.831907 11 12 13 14 15 11 H 0.000000 12 H 2.886601 0.000000 13 H 2.314697 1.762955 0.000000 14 H 4.184544 2.597750 2.484512 0.000000 15 C 4.933859 5.632795 4.935715 4.110660 0.000000 16 C 2.781581 4.267714 3.299292 3.724346 2.289413 17 C 3.296920 3.893610 2.783736 2.690026 2.289438 18 H 5.314720 5.680322 5.316128 4.150198 1.097537 19 H 2.239788 4.427742 3.422037 4.451906 3.255341 20 H 3.419091 3.617920 2.241047 2.381846 3.255458 21 H 5.783171 6.636899 5.785197 4.992548 1.097056 22 O 4.602256 4.833512 3.974443 2.972049 1.455958 23 O 3.972859 5.350327 4.604522 4.501920 1.455919 16 17 18 19 20 16 C 0.000000 17 C 1.354093 0.000000 18 H 2.970342 2.970377 0.000000 19 H 1.069488 2.247634 3.911394 0.000000 20 H 2.247702 1.069453 3.911231 2.886247 0.000000 21 H 3.019136 3.019113 1.866294 3.878210 3.878543 22 O 2.266010 1.405398 2.083026 3.316980 2.065915 23 O 1.405467 2.266090 2.083039 2.065908 3.317166 21 22 23 21 H 0.000000 22 O 2.078413 0.000000 23 O 2.078389 2.333475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135291 1.0557292 0.9737981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3157715659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000100 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224304404985E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548575 0.001626452 0.000020481 2 6 0.000553936 -0.001628010 0.000036720 3 6 0.015549070 -0.005474658 0.011722889 4 6 0.001537930 -0.000152571 0.001365415 5 6 0.001517574 0.000155263 0.001345934 6 6 0.015481690 0.005456349 0.011654674 7 1 0.001478551 -0.000481054 0.000967406 8 1 -0.000731300 0.000177514 -0.000318310 9 1 -0.000730549 -0.000175904 -0.000318779 10 1 0.000549070 0.000141679 -0.000972179 11 1 -0.000849102 0.000048713 0.000200482 12 1 0.000545407 -0.000141360 -0.000970542 13 1 -0.000848456 -0.000048324 0.000197384 14 1 0.001478270 0.000480956 0.000966154 15 6 -0.001693993 0.000009705 0.000923031 16 6 -0.014805599 0.001197003 -0.014824837 17 6 -0.014745680 -0.001211180 -0.014756722 18 1 -0.000062593 -0.000000787 0.000056199 19 1 0.000035672 -0.000177659 0.000359539 20 1 0.000033922 0.000177652 0.000357662 21 1 -0.000163226 0.000001241 0.000133452 22 8 -0.002340211 0.000475228 0.000936387 23 8 -0.002338960 -0.000456247 0.000917562 ------------------------------------------------------------------- Cartesian Forces: Max 0.015549070 RMS 0.005014639 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 = 0.000002337 at pt 34 Maximum DWI gradient std dev = 0.003917444 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54672 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644618 0.728094 1.439902 2 6 0 0.643254 -0.724045 1.441648 3 6 0 1.122569 -1.390817 0.368696 4 6 0 2.120531 -0.773373 -0.572824 5 6 0 2.122460 0.769663 -0.574258 6 6 0 1.125618 1.391392 0.365584 7 1 0 0.938539 -2.454413 0.228229 8 1 0 0.108988 -1.230416 2.241189 9 1 0 0.111027 1.237354 2.238065 10 1 0 3.121465 -1.129903 -0.237613 11 1 0 2.005739 -1.159433 -1.602195 12 1 0 3.124152 1.124301 -0.239299 13 1 0 2.009017 1.154089 -1.604392 14 1 0 0.943503 2.454920 0.222310 15 6 0 -2.375159 0.001390 0.328550 16 6 0 -0.678209 -0.677295 -1.049219 17 6 0 -0.677568 0.674603 -1.051162 18 1 0 -2.203985 0.002866 1.412576 19 1 0 -0.206632 -1.447708 -1.621029 20 1 0 -0.204554 1.443024 -1.624410 21 1 0 -3.421207 0.001454 -0.002243 22 8 0 -1.717236 1.167298 -0.244530 23 8 0 -1.718413 -1.166763 -0.241223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452141 0.000000 3 C 2.421922 1.351131 0.000000 4 C 2.912694 2.498575 1.504534 0.000000 5 C 2.498517 2.912575 2.560590 1.543038 0.000000 6 C 1.351105 2.421913 2.782213 2.560599 1.504507 7 H 3.418024 2.133952 1.088501 2.205603 3.527084 8 H 2.182824 1.086792 2.135253 3.489106 3.997640 9 H 1.086798 2.182803 3.380095 3.997777 3.489091 10 H 3.521503 3.020955 2.105058 1.114158 2.172486 11 H 3.830113 3.363170 2.172082 1.105362 2.188994 12 H 3.020726 3.520912 3.271362 2.172478 1.114160 13 H 3.363150 3.830281 3.339971 2.188990 1.105363 14 H 2.133961 3.418004 3.852686 3.526969 2.205573 15 C 3.298827 3.297887 3.764831 4.650157 4.651224 16 C 3.149717 2.820084 2.400500 2.840621 3.187950 17 C 2.820715 3.148792 3.085847 3.186659 2.841941 18 H 2.939598 2.938709 3.754730 4.821389 4.822200 19 H 3.850720 3.259752 2.393537 2.639915 3.381884 20 H 3.259176 3.849114 3.710038 3.379980 2.640308 21 H 4.374782 4.373901 4.766751 5.624657 5.625797 22 O 2.934036 3.462988 3.870981 4.313054 3.874287 23 O 3.464185 2.933518 2.914341 3.873268 4.314275 6 7 8 9 10 6 C 0.000000 7 H 3.852802 0.000000 8 H 3.380134 2.497665 0.000000 9 H 2.135254 4.284082 2.467772 0.000000 10 H 3.271724 2.595476 3.902510 4.560222 0.000000 11 H 3.339682 2.483212 4.286526 4.907354 1.762895 12 H 2.105079 4.219322 4.559466 3.902440 2.254207 13 H 2.171983 4.186371 4.907592 4.286464 2.884830 14 H 1.088478 4.909339 4.284155 2.497750 4.219716 15 C 3.766818 4.125728 3.368459 3.369715 5.640322 16 C 3.087868 2.721011 3.428178 3.885231 3.911660 17 C 2.402589 3.746917 3.884242 3.428934 4.283778 18 H 3.756388 4.161292 2.749077 2.750395 5.689174 19 H 3.712413 2.396796 3.881180 4.712014 3.618158 20 H 2.394180 4.464186 4.710461 3.880800 4.427817 21 H 4.768736 5.009170 4.360362 4.361549 6.643938 22 O 2.916209 4.515909 3.906779 3.083948 5.356324 23 O 3.873098 2.989620 3.083150 3.908132 4.840020 11 12 13 14 15 11 H 0.000000 12 H 2.885095 0.000000 13 H 2.313525 1.762921 0.000000 14 H 4.185775 2.595931 2.482805 0.000000 15 C 4.926211 5.641436 4.928081 4.128513 0.000000 16 C 2.782413 4.284819 3.298995 3.749335 2.288777 17 C 3.296584 3.913364 2.784548 2.723808 2.288807 18 H 5.306747 5.689934 5.308182 4.163650 1.097459 19 H 2.231154 4.429281 3.417415 4.466679 3.256263 20 H 3.414480 3.619447 2.232438 2.398404 3.256362 21 H 5.775747 6.645201 5.777783 5.012047 1.097105 22 O 4.595376 4.841582 3.966656 2.992565 1.456237 23 O 3.965049 5.357184 4.597643 4.518545 1.456206 16 17 18 19 20 16 C 0.000000 17 C 1.351900 0.000000 18 H 2.975071 2.975094 0.000000 19 H 1.069059 2.247384 3.911054 0.000000 20 H 2.247432 1.069031 3.910891 2.890735 0.000000 21 H 3.013452 3.013455 1.866372 3.879952 3.880259 22 O 2.264867 1.405102 2.082985 3.318874 2.065987 23 O 1.405155 2.264948 2.082993 2.065981 3.319031 21 22 23 21 H 0.000000 22 O 2.078800 0.000000 23 O 2.078785 2.334063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056301 1.0502151 0.9696251 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8889656825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000107 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255628572536E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504464 0.001208036 0.000162877 2 6 0.000511206 -0.001208796 0.000177766 3 6 0.014653578 -0.004808058 0.010912109 4 6 0.001865145 -0.000149824 0.001452731 5 6 0.001845003 0.000151970 0.001434021 6 6 0.014593923 0.004792143 0.010852193 7 1 0.001588323 -0.000476377 0.001053857 8 1 -0.000616868 0.000147092 -0.000275343 9 1 -0.000616356 -0.000145688 -0.000275832 10 1 0.000543618 0.000110557 -0.000988204 11 1 -0.000852408 0.000065327 0.000216552 12 1 0.000540311 -0.000110391 -0.000986664 13 1 -0.000851875 -0.000064792 0.000213531 14 1 0.001587169 0.000475984 0.001052030 15 6 -0.001691621 0.000008692 0.000917550 16 6 -0.013987087 0.000806247 -0.013881516 17 6 -0.013937970 -0.000821032 -0.013823904 18 1 -0.000053250 -0.000000722 0.000054866 19 1 -0.000172042 -0.000129796 0.000107180 20 1 -0.000173427 0.000129656 0.000105700 21 1 -0.000169655 0.000001282 0.000150259 22 8 -0.002554098 0.000356134 0.000693985 23 8 -0.002556083 -0.000337645 0.000674256 ------------------------------------------------------------------- Cartesian Forces: Max 0.014653578 RMS 0.004710682 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 = 0.000001392 at pt 34 Maximum DWI gradient std dev = 0.003063082 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80454 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645118 0.729172 1.440089 2 6 0 0.643761 -0.725123 1.441849 3 6 0 1.136666 -1.395253 0.379168 4 6 0 2.122493 -0.773497 -0.571357 5 6 0 2.124403 0.769789 -0.572809 6 6 0 1.139660 1.395813 0.376000 7 1 0 0.957670 -2.459929 0.240972 8 1 0 0.102240 -1.228918 2.238328 9 1 0 0.104285 1.235871 2.235198 10 1 0 3.128135 -1.128910 -0.249128 11 1 0 1.995732 -1.158656 -1.599862 12 1 0 3.130784 1.123308 -0.250799 13 1 0 1.999015 1.153317 -1.602093 14 1 0 0.962616 2.460433 0.235029 15 6 0 -2.376828 0.001398 0.329455 16 6 0 -0.691705 -0.676504 -1.062501 17 6 0 -0.691020 0.673798 -1.064391 18 1 0 -2.204520 0.002858 1.413221 19 1 0 -0.209375 -1.449405 -1.621171 20 1 0 -0.207312 1.444714 -1.624567 21 1 0 -3.423247 0.001469 -0.000364 22 8 0 -1.719212 1.167529 -0.244105 23 8 0 -1.720392 -1.166981 -0.240812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454297 0.000000 3 C 2.424943 1.349563 0.000000 4 C 2.913171 2.498397 1.503972 0.000000 5 C 2.498338 2.913059 2.563063 1.543288 0.000000 6 C 1.349543 2.424937 2.791069 2.563075 1.503950 7 H 3.421394 2.133119 1.088427 2.204710 3.529106 8 H 2.183121 1.086937 2.134053 3.490439 3.998308 9 H 1.086942 2.183102 3.381341 3.998434 3.490417 10 H 3.531473 3.032254 2.105147 1.114211 2.171936 11 H 3.824834 3.356752 2.170376 1.105549 2.188674 12 H 3.031993 3.530869 3.273608 2.171929 1.114212 13 H 3.356755 3.825027 3.341294 2.188670 1.105550 14 H 2.133129 3.421381 3.862302 3.529005 2.204683 15 C 3.300806 3.299881 3.781236 4.653581 4.654631 16 C 3.166382 2.838591 2.436791 2.858381 3.203440 17 C 2.839145 3.165416 3.115328 3.202124 2.859628 18 H 2.940865 2.939979 3.766630 4.823310 4.824114 19 H 3.853266 3.261060 2.411662 2.645103 3.386798 20 H 3.260483 3.851678 3.726479 3.384923 2.645489 21 H 4.376762 4.375896 4.784107 5.628662 5.629780 22 O 2.935766 3.465287 3.887462 4.316639 3.878095 23 O 3.466476 2.935269 2.932451 3.877094 4.317841 6 7 8 9 10 6 C 0.000000 7 H 3.862395 0.000000 8 H 3.381378 2.497315 0.000000 9 H 2.134056 4.285340 2.464792 0.000000 10 H 3.273996 2.592822 3.918352 4.572498 0.000000 11 H 3.340988 2.481845 4.280415 4.900920 1.762868 12 H 2.105163 4.219461 4.571739 3.918232 2.252221 13 H 2.170287 4.187700 4.901186 4.280375 2.883399 14 H 1.088408 4.920368 4.285412 2.497390 4.219865 15 C 3.783153 4.145460 3.362031 3.363288 5.649511 16 C 3.117319 2.756825 3.439619 3.894303 3.931593 17 C 2.438733 3.773910 3.893269 3.440308 4.301204 18 H 3.768247 4.175995 2.742119 2.743455 5.699256 19 H 3.728786 2.418828 3.878331 4.709635 3.622732 20 H 2.412259 4.481480 4.708087 3.877949 4.431770 21 H 4.786017 5.030821 4.353694 4.354878 6.652837 22 O 2.934244 4.534253 3.901681 3.078433 5.363808 23 O 3.889507 3.012615 3.077655 3.903046 4.848684 11 12 13 14 15 11 H 0.000000 12 H 2.883691 0.000000 13 H 2.311976 1.762895 0.000000 14 H 4.187118 2.593238 2.481469 0.000000 15 C 4.918055 5.650590 4.919938 4.148211 0.000000 16 C 2.782722 4.302279 3.298390 3.776339 2.288391 17 C 3.295944 3.933214 2.784842 2.759541 2.288422 18 H 5.298104 5.699986 5.299564 4.178345 1.097380 19 H 2.224294 4.433219 3.413430 4.483957 3.256934 20 H 3.410505 3.624007 2.225600 2.420437 3.257017 21 H 5.767981 6.654063 5.770026 5.033657 1.097165 22 O 4.588030 4.850202 3.958477 3.015522 1.456465 23 O 3.956850 5.364646 4.590300 4.536859 1.456441 16 17 18 19 20 16 C 0.000000 17 C 1.350304 0.000000 18 H 2.979823 2.979833 0.000000 19 H 1.068704 2.247215 3.911164 0.000000 20 H 2.247248 1.068682 3.911003 2.894122 0.000000 21 H 3.008172 3.008196 1.866419 3.880853 3.881137 22 O 2.264068 1.404927 2.082958 3.320280 2.065998 23 O 1.404969 2.264146 2.082961 2.065993 3.320413 21 22 23 21 H 0.000000 22 O 2.079144 0.000000 23 O 2.079135 2.334513 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978501 1.0444758 0.9653401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4470341058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000115 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285044843533E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485927 0.000890727 0.000249359 2 6 0.000493698 -0.000891055 0.000262718 3 6 0.013623600 -0.004095114 0.010043654 4 6 0.002102295 -0.000133310 0.001482858 5 6 0.002082983 0.000134974 0.001465196 6 6 0.013571564 0.004081793 0.009992055 7 1 0.001638210 -0.000449236 0.001096479 8 1 -0.000504763 0.000117623 -0.000231906 9 1 -0.000504536 -0.000116461 -0.000232426 10 1 0.000519297 0.000078315 -0.000970452 11 1 -0.000829084 0.000076931 0.000228914 12 1 0.000516427 -0.000078256 -0.000969194 13 1 -0.000828780 -0.000076318 0.000226020 14 1 0.001636388 0.000448632 0.001094280 15 6 -0.001655538 0.000007669 0.000898151 16 6 -0.013050799 0.000540299 -0.012767866 17 6 -0.013011840 -0.000554875 -0.012720932 18 1 -0.000037771 -0.000000660 0.000051919 19 1 -0.000331959 -0.000091672 -0.000094686 20 1 -0.000333023 0.000091396 -0.000095803 21 1 -0.000172722 0.000001291 0.000166622 22 8 -0.002702329 0.000240449 0.000422675 23 8 -0.002707246 -0.000223141 0.000402363 ------------------------------------------------------------------- Cartesian Forces: Max 0.013623600 RMS 0.004367237 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 = 0.000000798 at pt 34 Maximum DWI gradient std dev = 0.002546391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06238 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645642 0.730020 1.440378 2 6 0 0.644294 -0.725971 1.442152 3 6 0 1.150710 -1.399271 0.389488 4 6 0 2.124814 -0.773606 -0.569768 5 6 0 2.126704 0.769900 -0.571239 6 6 0 1.153651 1.399818 0.386269 7 1 0 0.978560 -2.465495 0.254978 8 1 0 0.096368 -1.227650 2.235766 9 1 0 0.098415 1.234617 2.232628 10 1 0 3.134965 -1.128241 -0.261125 11 1 0 1.985379 -1.157721 -1.597255 12 1 0 3.137578 1.122638 -0.262783 13 1 0 1.988664 1.152389 -1.599520 14 1 0 0.983480 2.465992 0.249005 15 6 0 -2.378573 0.001406 0.330404 16 6 0 -0.705189 -0.675924 -1.075570 17 6 0 -0.704467 0.673203 -1.077415 18 1 0 -2.204868 0.002850 1.413869 19 1 0 -0.214158 -1.450657 -1.623463 20 1 0 -0.212108 1.445959 -1.626871 21 1 0 -3.425464 0.001485 0.001865 22 8 0 -1.721439 1.167691 -0.243869 23 8 0 -1.722624 -1.167129 -0.240593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455993 0.000000 3 C 2.427621 1.348292 0.000000 4 C 2.913679 2.498406 1.503498 0.000000 5 C 2.498347 2.913574 2.565319 1.543508 0.000000 6 C 1.348276 2.427615 2.799092 2.565333 1.503479 7 H 3.424518 2.132384 1.088376 2.203767 3.531097 8 H 2.183304 1.087073 2.133034 3.491671 3.998968 9 H 1.087077 2.183287 3.382581 3.999084 3.491645 10 H 3.541888 3.044079 2.105712 1.114196 2.171567 11 H 3.819120 3.350062 2.168448 1.105765 2.188243 12 H 3.043789 3.541274 3.276145 2.171560 1.114197 13 H 3.350088 3.819338 3.342049 2.188238 1.105765 14 H 2.132394 3.424511 3.871429 3.531010 2.203744 15 C 3.302847 3.301937 3.797529 4.657408 4.658440 16 C 3.182989 2.857014 2.472647 2.876507 3.219375 17 C 2.857499 3.181990 3.144619 3.218041 2.877688 18 H 2.941919 2.941038 3.778254 4.825334 4.826130 19 H 3.857684 3.264981 2.432586 2.653198 3.393771 20 H 3.264403 3.856114 3.744104 3.391923 2.653575 21 H 4.378811 4.377962 4.801431 5.633216 5.634313 22 O 2.937910 3.467754 3.903802 4.320706 3.882475 23 O 3.468937 2.937440 2.950752 3.881494 4.321890 6 7 8 9 10 6 C 0.000000 7 H 3.871503 0.000000 8 H 3.382614 2.496807 0.000000 9 H 2.133039 4.286792 2.462270 0.000000 10 H 3.276554 2.589342 3.934135 4.585034 0.000000 11 H 3.341727 2.480872 4.273793 4.894070 1.762856 12 H 2.105721 4.219494 4.584273 3.933971 2.250881 13 H 2.168370 4.189100 4.894364 4.273776 2.882114 14 H 1.088360 4.931493 4.286861 2.496875 4.219909 15 C 3.799380 4.166729 3.356534 3.357787 5.659073 16 C 3.146580 2.794267 3.451354 3.903859 3.951543 17 C 2.474458 3.802535 3.902787 3.451983 4.318884 18 H 3.779832 4.191655 2.735934 2.737285 5.709535 19 H 3.746349 2.445611 3.878119 4.709335 3.629950 20 H 2.433138 4.500947 4.707793 3.877734 4.437868 21 H 4.803270 5.054255 4.347918 4.349096 6.662183 22 O 2.952474 4.553996 3.897521 3.073985 5.371802 23 O 3.905782 3.037720 3.073231 3.898896 4.857788 11 12 13 14 15 11 H 0.000000 12 H 2.882432 0.000000 13 H 2.310113 1.762883 0.000000 14 H 4.188529 2.589723 2.480523 0.000000 15 C 4.909534 5.660120 4.911429 4.169439 0.000000 16 C 2.782703 4.319989 3.297590 3.804963 2.288177 17 C 3.295115 3.953090 2.784810 2.796900 2.288209 18 H 5.288853 5.710238 5.290338 4.193989 1.097302 19 H 2.219112 4.439305 3.410109 4.503400 3.257419 20 H 3.407195 3.631208 2.220435 2.447205 3.257489 21 H 5.760049 6.663373 5.762101 5.057041 1.097232 22 O 4.580359 4.859263 3.950050 3.040576 1.456652 23 O 3.948406 5.372624 4.582632 4.556564 1.456633 16 17 18 19 20 16 C 0.000000 17 C 1.349129 0.000000 18 H 2.984473 2.984472 0.000000 19 H 1.068414 2.247076 3.911649 0.000000 20 H 2.247099 1.068397 3.911491 2.896619 0.000000 21 H 3.003273 3.003311 1.866444 3.881095 3.881359 22 O 2.263495 1.404831 2.082944 3.321283 2.065964 23 O 1.404864 2.263568 2.082944 2.065960 3.321394 21 22 23 21 H 0.000000 22 O 2.079452 0.000000 23 O 2.079450 2.334823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902693 1.0385400 0.9609604 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9944978012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312378917755E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491067 0.000655149 0.000302083 2 6 0.000499519 -0.000655287 0.000313905 3 6 0.012551568 -0.003402460 0.009169725 4 6 0.002257176 -0.000109543 0.001467940 5 6 0.002239125 0.000110829 0.001451509 6 6 0.012506603 0.003391590 0.009125930 7 1 0.001636743 -0.000406200 0.001101609 8 1 -0.000402219 0.000090941 -0.000190958 9 1 -0.000402286 -0.000090027 -0.000191524 10 1 0.000483574 0.000049658 -0.000927714 11 1 -0.000785340 0.000083246 0.000237458 12 1 0.000481154 -0.000049670 -0.000926841 13 1 -0.000785318 -0.000082605 0.000234736 14 1 0.001634449 0.000405486 0.001099212 15 6 -0.001594618 0.000006722 0.000870144 16 6 -0.012071490 0.000362240 -0.011592071 17 6 -0.012041451 -0.000375992 -0.011555177 18 1 -0.000017711 -0.000000606 0.000047813 19 1 -0.000445929 -0.000063348 -0.000244109 20 1 -0.000446751 0.000062947 -0.000244962 21 1 -0.000173118 0.000001277 0.000182472 22 8 -0.002803674 0.000140778 0.000144679 23 8 -0.002811071 -0.000125126 0.000124142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012551568 RMS 0.004012688 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002302507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32022 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646224 0.730689 1.440754 2 6 0 0.644886 -0.726641 1.442541 3 6 0 1.164703 -1.402855 0.399667 4 6 0 2.127469 -0.773694 -0.568078 5 6 0 2.129339 0.769989 -0.569567 6 6 0 1.167596 1.403390 0.396402 7 1 0 1.000900 -2.470964 0.270016 8 1 0 0.091346 -1.226606 2.233504 9 1 0 0.093390 1.233584 2.230357 10 1 0 3.141869 -1.127878 -0.273420 11 1 0 1.974845 -1.156668 -1.594370 12 1 0 3.144450 1.122273 -0.275069 13 1 0 1.978129 1.151344 -1.596670 14 1 0 1.005787 2.471453 0.264010 15 6 0 -2.380386 0.001413 0.331399 16 6 0 -0.718666 -0.675494 -1.088385 17 6 0 -0.717914 0.672757 -1.090192 18 1 0 -2.204946 0.002842 1.414510 19 1 0 -0.220712 -1.451563 -1.627609 20 1 0 -0.218674 1.446858 -1.631027 21 1 0 -3.427863 0.001503 0.004499 22 8 0 -1.723929 1.167788 -0.243853 23 8 0 -1.725122 -1.167214 -0.240594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457332 0.000000 3 C 2.429958 1.347242 0.000000 4 C 2.914217 2.498571 1.503095 0.000000 5 C 2.498513 2.914118 2.567331 1.543685 0.000000 6 C 1.347229 2.429952 2.806249 2.567348 1.503078 7 H 3.427390 2.131718 1.088346 2.202790 3.532995 8 H 2.183425 1.087195 2.132162 3.492820 3.999627 9 H 1.087198 2.183410 3.383777 3.999735 3.492790 10 H 3.552592 3.056213 2.106619 1.114126 2.171364 11 H 3.813048 3.343134 2.166362 1.106001 2.187715 12 H 3.055899 3.551970 3.278862 2.171358 1.114129 13 H 3.343183 3.813289 3.342299 2.187710 1.106000 14 H 2.131729 3.427388 3.879938 3.532919 2.202771 15 C 3.304978 3.304084 3.813697 4.661610 4.662625 16 C 3.199503 2.875322 2.508074 2.894969 3.235696 17 C 2.875746 3.198480 3.173656 3.234351 2.896093 18 H 2.942724 2.941848 3.789515 4.827368 4.828157 19 H 3.863762 3.271176 2.455931 2.663844 3.402571 20 H 3.270595 3.862209 3.762754 3.400750 2.664210 21 H 4.380950 4.380119 4.818718 5.638305 5.639381 22 O 2.940507 3.470457 3.920016 4.325245 3.887417 23 O 3.471635 2.940066 2.969267 3.886458 4.326413 6 7 8 9 10 6 C 0.000000 7 H 3.879998 0.000000 8 H 3.383805 2.496197 0.000000 9 H 2.132168 4.288377 2.460192 0.000000 10 H 3.279289 2.585140 3.949697 4.597676 0.000000 11 H 3.341964 2.480298 4.266741 4.886892 1.762862 12 H 2.106621 4.219393 4.596913 3.949495 2.250154 13 H 2.166294 4.190538 4.887211 4.266748 2.880996 14 H 1.088332 4.942423 4.288443 2.496259 4.219818 15 C 3.815487 4.189214 3.351939 3.353185 5.668898 16 C 3.175584 2.832997 3.463350 3.913829 3.971467 17 C 2.509767 3.832424 3.912728 3.463926 4.336742 18 H 3.791058 4.207972 2.730430 2.731791 5.719796 19 H 3.764941 2.476387 3.880229 4.710899 3.639444 20 H 2.456441 4.522240 4.709366 3.879840 4.445854 21 H 4.820489 5.079127 4.342988 4.344155 6.671890 22 O 2.970917 4.574852 3.894309 3.070617 5.380237 23 O 3.921936 3.064585 3.069894 3.895692 4.867260 11 12 13 14 15 11 H 0.000000 12 H 2.881337 0.000000 13 H 2.308016 1.762889 0.000000 14 H 4.189978 2.585492 2.479974 0.000000 15 C 4.900794 5.669915 4.902698 4.191874 0.000000 16 C 2.782544 4.337870 3.296725 3.834839 2.288078 17 C 3.294229 3.972951 2.784639 2.835545 2.288108 18 H 5.279060 5.720475 5.280566 4.210285 1.097228 19 H 2.215522 4.447281 3.407490 4.524664 3.257767 20 H 3.404588 3.640684 2.216857 2.477956 3.257826 21 H 5.752130 6.673048 5.754184 5.081855 1.097302 22 O 4.572519 4.868692 3.941526 3.067380 1.456805 23 O 3.939870 5.381047 4.574792 4.577378 1.456790 16 17 18 19 20 16 C 0.000000 17 C 1.348253 0.000000 18 H 2.988921 2.988910 0.000000 19 H 1.068178 2.246946 3.912411 0.000000 20 H 2.246961 1.068164 3.912257 2.898424 0.000000 21 H 2.998744 2.998792 1.866456 3.880849 3.881094 22 O 2.263068 1.404782 2.082941 3.321964 2.065896 23 O 1.404809 2.263135 2.082938 2.065892 3.322057 21 22 23 21 H 0.000000 22 O 2.079733 0.000000 23 O 2.079735 2.335005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829366 1.0324277 0.9564939 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5345124044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000135 0.000000 0.000030 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337578384352E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518143 0.000482144 0.000335644 2 6 0.000526964 -0.000482265 0.000346052 3 6 0.011489375 -0.002767983 0.008320336 4 6 0.002342558 -0.000084117 0.001421120 5 6 0.002326019 0.000085141 0.001406013 6 6 0.011450727 0.002759271 0.008283547 7 1 0.001593793 -0.000353611 0.001076768 8 1 -0.000312514 0.000068058 -0.000154236 9 1 -0.000312851 -0.000067372 -0.000154850 10 1 0.000442257 0.000026918 -0.000867830 11 1 -0.000727114 0.000084715 0.000242266 12 1 0.000440249 -0.000026968 -0.000867370 13 1 -0.000727380 -0.000084085 0.000239747 14 1 0.001591208 0.000352878 0.001074321 15 6 -0.001515932 0.000005885 0.000837264 16 6 -0.011092623 0.000243535 -0.010422626 17 6 -0.011070091 -0.000256074 -0.010394657 18 1 0.000005262 -0.000000560 0.000042934 19 1 -0.000520324 -0.000043279 -0.000346240 20 1 -0.000520982 0.000042787 -0.000346939 21 1 -0.000171413 0.000001246 0.000197670 22 8 -0.002872977 0.000063050 -0.000124271 23 8 -0.002882354 -0.000049314 -0.000144663 ------------------------------------------------------------------- Cartesian Forces: Max 0.011489375 RMS 0.003663823 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002270251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57808 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646902 0.731220 1.441211 2 6 0 0.645575 -0.727171 1.443011 3 6 0 1.178653 -1.406008 0.409717 4 6 0 2.130439 -0.773756 -0.566304 5 6 0 2.132289 0.770053 -0.567811 6 6 0 1.181500 1.406533 0.406409 7 1 0 1.024384 -2.476211 0.285868 8 1 0 0.087131 -1.225768 2.231533 9 1 0 0.089168 1.232755 2.228375 10 1 0 3.148793 -1.127781 -0.285850 11 1 0 1.964287 -1.155540 -1.591206 12 1 0 3.151344 1.122174 -0.287496 13 1 0 1.967566 1.150225 -1.593541 14 1 0 1.029231 2.476690 0.279825 15 6 0 -2.382258 0.001420 0.332444 16 6 0 -0.732144 -0.675172 -1.100920 17 6 0 -0.731367 0.672420 -1.102697 18 1 0 -2.204671 0.002833 1.415134 19 1 0 -0.228794 -1.452209 -1.633318 20 1 0 -0.226766 1.447495 -1.636747 21 1 0 -3.430446 0.001521 0.007598 22 8 0 -1.726703 1.167831 -0.244082 23 8 0 -1.727905 -1.167245 -0.240843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458393 0.000000 3 C 2.431970 1.346361 0.000000 4 C 2.914781 2.498867 1.502749 0.000000 5 C 2.498810 2.914688 2.569090 1.543812 0.000000 6 C 1.346350 2.431965 2.812544 2.569108 1.502734 7 H 3.430003 2.131106 1.088335 2.201796 3.534749 8 H 2.183519 1.087302 2.131413 3.493896 4.000288 9 H 1.087305 2.183506 3.384902 4.000388 3.493865 10 H 3.563437 3.068477 2.107765 1.114016 2.171303 11 H 3.806694 3.336011 2.164173 1.106250 2.187115 12 H 3.068144 3.562809 3.281664 2.171297 1.114019 13 H 3.336082 3.806957 3.342117 2.187110 1.106249 14 H 2.131117 3.430003 3.887743 3.534685 2.201780 15 C 3.307232 3.306354 3.829740 4.666163 4.667161 16 C 3.215919 2.893509 2.543087 2.913746 3.252362 17 C 2.893881 3.214879 3.202411 3.251012 2.914818 18 H 2.943246 2.942378 3.800340 4.829324 4.830106 19 H 3.871296 3.279329 2.481338 2.676715 3.412986 20 H 3.278746 3.869762 3.782288 3.411191 2.677068 21 H 4.383203 4.382390 4.835973 5.643922 5.644976 22 O 2.943611 3.473474 3.936140 4.330258 3.892923 23 O 3.474649 2.943202 2.988029 3.891989 4.331412 6 7 8 9 10 6 C 0.000000 7 H 3.887790 0.000000 8 H 3.384927 2.495528 0.000000 9 H 2.131419 4.290034 2.458527 0.000000 10 H 3.282104 2.580356 3.964920 4.610289 0.000000 11 H 3.341772 2.480120 4.259340 4.879469 1.762889 12 H 2.107759 4.219132 4.609527 3.964689 2.249957 13 H 2.164115 4.191993 4.879812 4.259370 2.880046 14 H 1.088323 4.952907 4.290095 2.495584 4.219567 15 C 3.831473 4.212603 3.348195 3.349431 5.678900 16 C 3.204305 2.872684 3.475574 3.924149 3.991349 17 C 2.544677 3.863243 3.923027 3.476103 4.354722 18 H 3.801849 4.224653 2.725496 2.726861 5.729853 19 H 3.784419 2.510440 3.884348 4.714107 3.650893 20 H 2.481810 4.545030 4.712585 3.883954 4.455488 21 H 4.837681 5.105105 4.338833 4.339985 6.681902 22 O 2.989610 4.596561 3.892041 3.068330 5.389067 23 O 3.938008 3.092881 3.067642 3.893430 4.877065 11 12 13 14 15 11 H 0.000000 12 H 2.880407 0.000000 13 H 2.305768 1.762916 0.000000 14 H 4.191442 2.580684 2.479815 0.000000 15 C 4.891976 5.679891 4.893887 4.215209 0.000000 16 C 2.782422 4.355868 3.295934 3.865635 2.288052 17 C 3.293422 3.992778 2.784504 2.875146 2.288080 18 H 5.268787 5.730512 5.270313 4.226940 1.097159 19 H 2.213457 4.456907 3.405619 4.547417 3.258015 20 H 3.402731 3.652115 2.214798 2.511976 3.258065 21 H 5.744398 6.683031 5.746451 5.107767 1.097371 22 O 4.564669 4.878454 3.933061 3.095604 1.456932 23 O 3.931399 5.389869 4.566942 4.599039 1.456919 16 17 18 19 20 16 C 0.000000 17 C 1.347593 0.000000 18 H 2.993085 2.993066 0.000000 19 H 1.067987 2.246817 3.913349 0.000000 20 H 2.246827 1.067977 3.913200 2.899707 0.000000 21 H 2.994588 2.994643 1.866463 3.880272 3.880499 22 O 2.262737 1.404758 2.082948 3.322397 2.065802 23 O 1.404781 2.262796 2.082943 2.065799 3.322474 21 22 23 21 H 0.000000 22 O 2.079991 0.000000 23 O 2.079996 2.335079 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758780 1.0261513 0.9519413 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0691044902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000146 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360665048585E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.37D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565127 0.000355626 0.000358991 2 6 0.000574040 -0.000355840 0.000368155 3 6 0.010464299 -0.002210000 0.007511503 4 6 0.002372453 -0.000060955 0.001354841 5 6 0.002357506 0.000061818 0.001341069 6 6 0.010431153 0.002203114 0.007480806 7 1 0.001519333 -0.000297021 0.001029418 8 1 -0.000236306 0.000049333 -0.000122445 9 1 -0.000236871 -0.000048851 -0.000123108 10 1 0.000399404 0.000010540 -0.000797237 11 1 -0.000659709 0.000082262 0.000243563 12 1 0.000397760 -0.000010604 -0.000797162 13 1 -0.000660242 -0.000081665 0.000241266 14 1 0.001516609 0.000296323 0.001027034 15 6 -0.001425403 0.000005172 0.000802197 16 6 -0.010139853 0.000164168 -0.009300913 17 6 -0.010123390 -0.000175280 -0.009280433 18 1 0.000029583 -0.000000524 0.000037573 19 1 -0.000562824 -0.000029484 -0.000409324 20 1 -0.000563390 0.000028936 -0.000409956 21 1 -0.000168032 0.000001209 0.000212017 22 8 -0.002920198 0.000008018 -0.000374009 23 8 -0.002931049 0.000003707 -0.000393847 ------------------------------------------------------------------- Cartesian Forces: Max 0.010464299 RMS 0.003330125 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002386376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83594 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647719 0.731640 1.441750 2 6 0 0.646404 -0.727592 1.443561 3 6 0 1.192569 -1.408744 0.419643 4 6 0 2.133710 -0.773795 -0.564454 5 6 0 2.135540 0.770093 -0.565979 6 6 0 1.195373 1.409260 0.416296 7 1 0 1.048717 -2.481136 0.302327 8 1 0 0.083676 -1.225116 2.229838 9 1 0 0.085703 1.232110 2.226668 10 1 0 3.155704 -1.127900 -0.298271 11 1 0 1.953850 -1.154378 -1.587763 12 1 0 3.158230 1.122289 -0.299919 13 1 0 1.957119 1.149071 -1.590134 14 1 0 1.053521 2.481606 0.296245 15 6 0 -2.384180 0.001427 0.333541 16 6 0 -0.745628 -0.674927 -1.113163 17 6 0 -0.744832 0.672161 -1.114915 18 1 0 -2.203964 0.002825 1.415733 19 1 0 -0.238193 -1.452662 -1.640330 20 1 0 -0.236174 1.447938 -1.643770 21 1 0 -3.433219 0.001541 0.011227 22 8 0 -1.729787 1.167832 -0.244583 23 8 0 -1.731001 -1.167234 -0.241364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459233 0.000000 3 C 2.433681 1.345612 0.000000 4 C 2.915365 2.499267 1.502449 0.000000 5 C 2.499213 2.915277 2.570598 1.543889 0.000000 6 C 1.345603 2.433675 2.818007 2.570617 1.502436 7 H 3.432348 2.130538 1.088339 2.200803 3.536330 8 H 2.183603 1.087394 2.130767 3.494910 4.000950 9 H 1.087396 2.183592 3.385942 4.001043 3.494878 10 H 3.574290 3.080717 2.109070 1.113875 2.171354 11 H 3.800130 3.328737 2.161927 1.106506 2.186468 12 H 3.080370 3.573661 3.284467 2.171349 1.113878 13 H 3.328828 3.800413 3.341580 2.186462 1.106504 14 H 2.130549 3.432350 3.894789 3.536275 2.200789 15 C 3.309645 3.308785 3.845664 4.671048 4.672029 16 C 3.232248 2.911592 2.577710 2.932822 3.269346 17 C 2.911919 3.231199 3.230875 3.267995 2.933848 18 H 2.943458 2.942598 3.810663 4.831117 4.831892 19 H 3.880107 3.289168 2.508485 2.691522 3.424833 20 H 3.288584 3.878594 3.802580 3.423064 2.691865 21 H 4.385601 4.384808 4.853207 5.650066 5.651098 22 O 2.947290 3.476888 3.952227 4.335763 3.899006 23 O 3.478061 2.946917 3.007078 3.898098 4.336906 6 7 8 9 10 6 C 0.000000 7 H 3.894827 0.000000 8 H 3.385963 2.494833 0.000000 9 H 2.130774 4.291700 2.457230 0.000000 10 H 3.284918 2.575143 3.979717 4.622756 0.000000 11 H 3.341224 2.480321 4.251663 4.871877 1.762936 12 H 2.109058 4.218699 4.621998 3.979463 2.250191 13 H 2.161878 4.193448 4.872242 4.251714 2.879255 14 H 1.088329 4.962748 4.291756 2.494884 4.219142 15 C 3.847342 4.236612 3.345245 3.346466 5.689015 16 C 3.232734 2.913019 3.487995 3.934765 4.011188 17 C 2.579208 3.894699 3.933632 3.488483 4.372792 18 H 3.812141 4.241423 2.721011 2.722376 5.739546 19 H 3.804658 2.547119 3.890190 4.718749 3.664032 20 H 2.508923 4.569012 4.717242 3.889792 4.466559 21 H 4.854855 5.131879 4.335375 4.336507 6.692185 22 O 3.008590 4.618892 3.890708 3.067119 5.398268 23 O 3.954049 3.122303 3.066471 3.892101 4.887195 11 12 13 14 15 11 H 0.000000 12 H 2.879633 0.000000 13 H 2.303452 1.762963 0.000000 14 H 4.192906 2.575452 2.480033 0.000000 15 C 4.883216 5.689984 4.885130 4.239159 0.000000 16 C 2.782499 4.373953 3.295347 3.897059 2.288069 17 C 3.292828 4.012571 2.784567 2.915396 2.288094 18 H 5.258091 5.740190 5.259632 4.243679 1.097096 19 H 2.212869 4.467971 3.404546 4.571358 3.258190 20 H 3.401675 3.665237 2.214212 2.548615 3.258233 21 H 5.737023 6.693287 5.739070 5.134470 1.097437 22 O 4.556970 4.888543 3.924811 3.124948 1.457038 23 O 3.923147 5.399067 4.559241 4.621322 1.457027 16 17 18 19 20 16 C 0.000000 17 C 1.347090 0.000000 18 H 2.996899 2.996875 0.000000 19 H 1.067833 2.246691 3.914361 0.000000 20 H 2.246697 1.067825 3.914219 2.900603 0.000000 21 H 2.990820 2.990878 1.866469 3.879502 3.879713 22 O 2.262468 1.404744 2.082963 3.322642 2.065687 23 O 1.404763 2.262520 2.082955 2.065684 3.322706 21 22 23 21 H 0.000000 22 O 2.080229 0.000000 23 O 2.080236 2.335068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691035 1.0197181 0.9472975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5994172688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381706749857E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629262 0.000263231 0.000377343 2 6 0.000638045 -0.000263624 0.000385434 3 6 0.009489373 -0.001734212 0.006750643 4 6 0.002359966 -0.000042143 0.001279588 5 6 0.002346577 0.000042928 0.001267109 6 6 0.009460955 0.001728808 0.006725129 7 1 0.001422588 -0.000240831 0.000966218 8 1 -0.000172657 0.000034673 -0.000095510 9 1 -0.000173394 -0.000034358 -0.000096216 10 1 0.000357648 -0.000000204 -0.000720906 11 1 -0.000587554 0.000077040 0.000241671 12 1 0.000356294 0.000000148 -0.000721163 13 1 -0.000588303 -0.000076495 0.000239607 14 1 0.001419842 0.000240227 0.000963973 15 6 -0.001327980 0.000004574 0.000766780 16 6 -0.009228432 0.000110780 -0.008250338 17 6 -0.009216719 -0.000120421 -0.008235892 18 1 0.000053895 -0.000000488 0.000031935 19 1 -0.000580786 -0.000020134 -0.000442098 20 1 -0.000581311 0.000019558 -0.000442720 21 1 -0.000163298 0.000001164 0.000225249 22 8 -0.002951102 -0.000026783 -0.000598441 23 8 -0.002962910 0.000036563 -0.000617392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489373 RMS 0.003016588 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09380 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648725 0.731973 1.442377 2 6 0 0.647423 -0.727925 1.444201 3 6 0 1.206451 -1.411088 0.429447 4 6 0 2.137271 -0.773810 -0.562530 5 6 0 2.139082 0.770110 -0.564074 6 6 0 1.209215 1.411596 0.426064 7 1 0 1.073625 -2.485668 0.319203 8 1 0 0.080941 -1.224624 2.228407 9 1 0 0.082953 1.231622 2.225224 10 1 0 3.162590 -1.128183 -0.310550 11 1 0 1.943670 -1.153216 -1.584045 12 1 0 3.165092 1.122570 -0.312205 13 1 0 1.946925 1.147917 -1.586451 14 1 0 1.078381 2.486128 0.313081 15 6 0 -2.386148 0.001433 0.334697 16 6 0 -0.759124 -0.674741 -1.125107 17 6 0 -0.758312 0.671961 -1.126840 18 1 0 -2.202747 0.002816 1.416299 19 1 0 -0.248730 -1.452973 -1.648419 20 1 0 -0.246722 1.448239 -1.651871 21 1 0 -3.436189 0.001562 0.015453 22 8 0 -1.733214 1.167801 -0.245378 23 8 0 -1.734442 -1.167193 -0.242180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.435117 1.344972 0.000000 4 C 2.915957 2.499744 1.502187 0.000000 5 C 2.499693 2.915874 2.571868 1.543922 0.000000 6 C 1.344964 2.435110 2.822687 2.571888 1.502175 7 H 3.434425 2.130007 1.088357 2.199830 3.537721 8 H 2.183688 1.087471 2.130212 3.495863 4.001607 9 H 1.087473 2.183678 3.386883 4.001694 3.495832 10 H 3.585031 3.092801 2.110476 1.113712 2.171488 11 H 3.793422 3.321355 2.159661 1.106762 2.185797 12 H 3.092447 3.584404 3.287209 2.171483 1.113716 13 H 3.321465 3.793723 3.340756 2.185791 1.106760 14 H 2.130018 3.434427 3.901055 3.537675 2.199819 15 C 3.312264 3.311422 3.861471 4.676252 4.677216 16 C 3.248516 2.929598 2.611959 2.952187 3.286632 17 C 2.929887 3.247465 3.259052 3.285286 2.953173 18 H 2.943338 2.942487 3.820423 4.832666 4.833434 19 H 3.890043 3.300467 2.537092 2.708028 3.437957 20 H 3.299884 3.888553 3.823525 3.436217 2.708361 21 H 4.388181 4.387409 4.870429 5.656741 5.657752 22 O 2.951626 3.480788 3.968336 4.341785 3.905688 23 O 3.481961 2.951291 3.026454 3.904809 4.342919 6 7 8 9 10 6 C 0.000000 7 H 3.901086 0.000000 8 H 3.386901 2.494137 0.000000 9 H 2.130219 4.293320 2.456249 0.000000 10 H 3.287667 2.569656 3.994017 4.634975 0.000000 11 H 3.340393 2.480879 4.243778 4.864180 1.763004 12 H 2.110458 4.218092 4.634223 3.993748 2.250755 13 H 2.159620 4.194891 4.864565 4.243850 2.878610 14 H 1.088348 4.971803 4.293372 2.494184 4.218541 15 C 3.863100 4.260979 3.343034 3.344236 5.699199 16 C 3.260873 2.953720 3.500591 3.945635 4.030999 17 C 2.613377 3.926533 3.944499 3.501040 4.390937 18 H 3.821872 4.258027 2.716865 2.718225 5.748740 19 H 3.825551 2.585850 3.897513 4.724635 3.678654 20 H 2.537500 4.593917 4.723147 3.897111 4.478895 21 H 4.872019 5.159167 4.332539 4.333646 6.702722 22 O 3.027897 4.641653 3.890304 3.066987 5.407836 23 O 3.970116 3.152582 3.066385 3.891699 4.897665 11 12 13 14 15 11 H 0.000000 12 H 2.879002 0.000000 13 H 2.301136 1.763030 0.000000 14 H 4.194358 2.569949 2.480604 0.000000 15 C 4.874639 5.700148 4.876551 4.263465 0.000000 16 C 2.782922 4.392108 3.295090 3.928855 2.288109 17 C 3.292570 4.032342 2.784975 2.956014 2.288132 18 H 5.247022 5.749371 5.248574 4.260249 1.097041 19 H 2.213734 4.480299 3.404317 4.596218 3.258312 20 H 3.401468 3.679842 2.215075 2.587305 3.258349 21 H 5.730164 6.703799 5.732202 5.161684 1.097498 22 O 4.549575 4.898971 3.916924 3.155143 1.457128 23 O 3.915266 5.408637 4.551841 4.644033 1.457119 16 17 18 19 20 16 C 0.000000 17 C 1.346704 0.000000 18 H 3.000312 3.000284 0.000000 19 H 1.067709 2.246567 3.915354 0.000000 20 H 2.246571 1.067702 3.915219 2.901215 0.000000 21 H 2.987464 2.987523 1.866480 3.878664 3.878858 22 O 2.262242 1.404731 2.082983 3.322751 2.065557 23 O 1.404747 2.262287 2.082975 2.065555 3.322804 21 22 23 21 H 0.000000 22 O 2.080449 0.000000 23 O 2.080458 2.334997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626126 1.0131308 0.9425540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1259372830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000170 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400800206428E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706917 0.000195750 0.000393731 2 6 0.000715392 -0.000196370 0.000400913 3 6 0.008569942 -0.001338671 0.006040138 4 6 0.002316418 -0.000028292 0.001203253 5 6 0.002304478 0.000029055 0.001191996 6 6 0.008545537 0.001334457 0.006018954 7 1 0.001311568 -0.000188241 0.000892742 8 1 -0.000119858 0.000023627 -0.000072846 9 1 -0.000120710 -0.000023445 -0.000073580 10 1 0.000318501 -0.000006541 -0.000642524 11 1 -0.000514096 0.000070188 0.000236941 12 1 0.000317371 0.000006511 -0.000643042 13 1 -0.000515004 -0.000069703 0.000235109 14 1 0.001308890 0.000187754 0.000890685 15 6 -0.001227725 0.000004077 0.000732081 16 6 -0.008367458 0.000074634 -0.007282877 17 6 -0.008359351 -0.000082866 -0.007273072 18 1 0.000077094 -0.000000458 0.000026134 19 1 -0.000580529 -0.000013789 -0.000452408 20 1 -0.000581039 0.000013212 -0.000453039 21 1 -0.000157424 0.000001117 0.000237062 22 8 -0.002968313 -0.000045411 -0.000794291 23 8 -0.002980601 0.000053403 -0.000812058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569942 RMS 0.002725533 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844975 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35166 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649975 0.732235 1.443105 2 6 0 0.648688 -0.728188 1.444940 3 6 0 1.220297 -1.413070 0.439124 4 6 0 2.141118 -0.773808 -0.560527 5 6 0 2.142910 0.770109 -0.562089 6 6 0 1.223022 1.413572 0.435709 7 1 0 1.098853 -2.489760 0.336319 8 1 0 0.078899 -1.224263 2.227233 9 1 0 0.080894 1.231265 2.224034 10 1 0 3.169449 -1.128586 -0.322563 11 1 0 1.933872 -1.152080 -1.580057 12 1 0 3.171929 1.122972 -0.324231 13 1 0 1.937108 1.146789 -1.582498 14 1 0 1.103557 2.490210 0.330156 15 6 0 -2.388153 0.001440 0.335918 16 6 0 -0.772636 -0.674599 -1.136752 17 6 0 -0.771813 0.671805 -1.138472 18 1 0 -2.200947 0.002808 1.416822 19 1 0 -0.260259 -1.453180 -1.657393 20 1 0 -0.258261 1.448434 -1.660859 21 1 0 -3.439361 0.001584 0.020348 22 8 0 -1.737018 1.167752 -0.246487 23 8 0 -1.738262 -1.167134 -0.243312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460424 0.000000 3 C 2.436304 1.344421 0.000000 4 C 2.916541 2.500266 1.501955 0.000000 5 C 2.500218 2.916464 2.572919 1.543919 0.000000 6 C 1.344414 2.436297 2.826645 2.572940 1.501945 7 H 3.436236 2.129513 1.088384 2.198896 3.538918 8 H 2.183774 1.087535 2.129735 3.496750 4.002247 9 H 1.087536 2.183765 3.387721 4.002327 3.496721 10 H 3.595551 3.104613 2.111940 1.113534 2.171681 11 H 3.786627 3.313909 2.157405 1.107015 2.185124 12 H 3.104256 3.594928 3.289846 2.171677 1.113539 13 H 3.314036 3.786944 3.339708 2.185117 1.107012 14 H 2.129523 3.436239 3.906546 3.538879 2.198887 15 C 3.315139 3.314316 3.877164 4.681765 4.682713 16 C 3.264761 2.947570 2.645847 2.971842 3.304214 17 C 2.947825 3.263713 3.286946 3.302876 2.972792 18 H 2.942875 2.942034 3.829558 4.833899 4.834660 19 H 3.900981 3.313045 2.566912 2.726036 3.452235 20 H 3.312465 3.899516 3.845031 3.450523 2.726360 21 H 4.390986 4.390236 4.887641 5.663956 5.664946 22 O 2.956710 3.485270 3.984522 4.348358 3.913000 23 O 3.486442 2.956416 3.046190 3.912150 4.349486 6 7 8 9 10 6 C 0.000000 7 H 3.906571 0.000000 8 H 3.387735 2.493460 0.000000 9 H 2.129742 4.294850 2.455531 0.000000 10 H 3.290307 2.564037 4.007756 4.646851 0.000000 11 H 3.339340 2.481762 4.235751 4.856436 1.763092 12 H 2.111918 4.217322 4.646107 4.007478 2.251559 13 H 2.157371 4.196310 4.856838 4.235841 2.878095 14 H 1.088376 4.979976 4.294897 2.493503 4.217776 15 C 3.878745 4.285474 3.341521 3.342700 5.709422 16 C 3.288729 2.994532 3.513351 3.956729 4.050808 17 C 2.647193 3.958522 3.955598 3.513765 4.409157 18 H 3.830980 4.274232 2.712963 2.714313 5.757314 19 H 3.847007 2.626132 3.906117 4.731607 3.694594 20 H 2.567296 4.619508 4.730142 3.905711 4.492356 21 H 4.889177 5.186716 4.330265 4.331344 6.713512 22 O 3.047566 4.664678 3.890833 3.067949 5.417783 23 O 3.986266 3.183478 3.067397 3.892228 4.908502 11 12 13 14 15 11 H 0.000000 12 H 2.878496 0.000000 13 H 2.298873 1.763117 0.000000 14 H 4.195785 2.564318 2.481498 0.000000 15 C 4.866362 5.710354 4.868268 4.287896 0.000000 16 C 2.783828 4.410334 3.295278 3.960800 2.288161 17 C 3.292763 4.052116 2.785862 2.996744 2.288181 18 H 5.235626 5.757937 5.237186 4.276420 1.096996 19 H 2.216045 4.493750 3.404977 4.621760 3.258396 20 H 3.402154 3.695768 2.217381 2.627543 3.258428 21 H 5.723974 6.714566 5.725996 5.189157 1.097553 22 O 4.542628 4.909767 3.909549 3.185951 1.457208 23 O 3.907900 5.418589 4.544888 4.667008 1.457200 16 17 18 19 20 16 C 0.000000 17 C 1.346405 0.000000 18 H 3.003280 3.003250 0.000000 19 H 1.067608 2.246448 3.916245 0.000000 20 H 2.246450 1.067603 3.916119 2.901617 0.000000 21 H 2.984548 2.984606 1.866497 3.877866 3.878044 22 O 2.262047 1.404714 2.083008 3.322763 2.065419 23 O 1.404728 2.262086 2.082999 2.065416 3.322806 21 22 23 21 H 0.000000 22 O 2.080653 0.000000 23 O 2.080663 2.334888 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563978 1.0063901 0.9377000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6486879908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418060123760E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793673 0.000146424 0.000410028 2 6 0.000801709 -0.000147289 0.000416434 3 6 0.007707557 -0.001017090 0.005379791 4 6 0.002251020 -0.000018983 0.001130911 5 6 0.002240387 0.000019760 0.001120789 6 6 0.007686541 0.001013820 0.005362185 7 1 0.001192878 -0.000141317 0.000813446 8 1 -0.000075987 0.000015637 -0.000053644 9 1 -0.000076899 -0.000015559 -0.000054386 10 1 0.000282800 -0.000009753 -0.000564719 11 1 -0.000441865 0.000062656 0.000229724 12 1 0.000281836 0.000009760 -0.000565422 13 1 -0.000442875 -0.000062236 0.000228116 14 1 0.001190328 0.000140954 0.000811598 15 6 -0.001127863 0.000003660 0.000698479 16 6 -0.007562211 0.000050057 -0.006403351 17 6 -0.007556757 -0.000057006 -0.006396970 18 1 0.000098311 -0.000000427 0.000020212 19 1 -0.000567143 -0.000009431 -0.000446660 20 1 -0.000567647 0.000008873 -0.000447296 21 1 -0.000150547 0.000001064 0.000247124 22 8 -0.002972451 -0.000052272 -0.000960013 23 8 -0.002984794 0.000058695 -0.000976376 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707557 RMS 0.002457733 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112990 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60953 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651528 0.732440 1.443948 2 6 0 0.650255 -0.728395 1.445795 3 6 0 1.234092 -1.414725 0.448661 4 6 0 2.145253 -0.773791 -0.558434 5 6 0 2.147026 0.770094 -0.560014 6 6 0 1.236779 1.415222 0.445216 7 1 0 1.124160 -2.493387 0.353505 8 1 0 0.077544 -1.224008 2.226316 9 1 0 0.079518 1.231011 2.223100 10 1 0 3.176287 -1.129072 -0.334190 11 1 0 1.924578 -1.150988 -1.575808 12 1 0 3.178746 1.123457 -0.335876 13 1 0 1.927792 1.145704 -1.578283 14 1 0 1.128812 2.493828 0.347301 15 6 0 -2.390194 0.001447 0.337212 16 6 0 -0.786169 -0.674489 -1.148101 17 6 0 -0.785337 0.671683 -1.149812 18 1 0 -2.198499 0.002799 1.417293 19 1 0 -0.272653 -1.453310 -1.667092 20 1 0 -0.270666 1.448553 -1.670572 21 1 0 -3.442742 0.001608 0.025977 22 8 0 -1.741236 1.167692 -0.247933 23 8 0 -1.742497 -1.167066 -0.244779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437272 1.343946 0.000000 4 C 2.917101 2.500802 1.501749 0.000000 5 C 2.500759 2.917029 2.573773 1.543888 0.000000 6 C 1.343940 2.437265 2.829950 2.573794 1.501740 7 H 3.437791 2.129057 1.088417 2.198015 3.539926 8 H 2.183861 1.087586 2.129327 3.497563 4.002853 9 H 1.087588 2.183853 3.388450 4.002927 3.497536 10 H 3.605746 3.116043 2.113427 1.113346 2.171913 11 H 3.779800 3.306444 2.155181 1.107260 2.184463 12 H 3.115686 3.605131 3.292347 2.171910 1.113351 13 H 3.306588 3.780132 3.338491 2.184455 1.107257 14 H 2.129066 3.437793 3.911285 3.539894 2.198008 15 C 3.318326 3.317522 3.892738 4.687584 4.688517 16 C 3.281028 2.965555 2.679375 2.991789 3.322092 17 C 2.965782 3.279987 3.314560 3.320765 2.992707 18 H 2.942065 2.941234 3.838008 4.834746 4.835501 19 H 3.912823 3.326759 2.597726 2.745384 3.467563 20 H 3.326184 3.911386 3.867015 3.465881 2.745702 21 H 4.394065 4.393337 4.904838 5.671725 5.672694 22 O 2.962639 3.490428 4.000837 4.355521 3.920977 23 O 3.491602 2.962387 3.066313 3.920159 4.356644 6 7 8 9 10 6 C 0.000000 7 H 3.911306 0.000000 8 H 3.388462 2.492820 0.000000 9 H 2.129333 4.296255 2.455022 0.000000 10 H 3.292809 2.558418 4.020872 4.658294 0.000000 11 H 3.338119 2.482933 4.227649 4.848698 1.763199 12 H 2.113402 4.216412 4.657561 4.020590 2.252531 13 H 2.155154 4.197692 4.849117 4.227755 2.877692 14 H 1.088410 4.987221 4.296297 2.492859 4.216870 15 C 3.894272 4.309889 3.340686 3.341838 5.719664 16 C 3.316303 3.035221 3.526282 3.968040 4.070645 17 C 2.680656 3.990465 3.966919 3.526664 4.427462 18 H 3.839403 4.289832 2.709233 2.710571 5.765167 19 H 3.868941 2.667519 3.915845 4.739536 3.711730 20 H 2.598088 4.645570 4.738098 3.915436 4.506834 21 H 4.906321 5.214295 4.328515 4.329561 6.724559 22 O 3.067622 4.687827 3.892313 3.070042 5.428130 23 O 4.002548 3.214778 3.069544 3.893705 4.919743 11 12 13 14 15 11 H 0.000000 12 H 2.878102 0.000000 13 H 2.296696 1.763224 0.000000 14 H 4.197175 2.558687 2.482677 0.000000 15 C 4.858498 5.720581 4.860396 4.312246 0.000000 16 C 2.785343 4.428642 3.296019 3.992695 2.288218 17 C 3.293516 4.071922 2.787356 3.037355 2.288235 18 H 5.223950 5.765782 5.225514 4.291982 1.096961 19 H 2.219810 4.508217 3.406570 4.647772 3.258455 20 H 3.403776 3.712890 2.221138 2.668886 3.258483 21 H 5.718594 6.725592 5.720598 5.216657 1.097600 22 O 4.536268 4.920967 3.902831 3.217159 1.457281 23 O 3.901197 5.428944 4.538520 4.690109 1.457274 16 17 18 19 20 16 C 0.000000 17 C 1.346173 0.000000 18 H 3.005769 3.005738 0.000000 19 H 1.067526 2.246335 3.916959 0.000000 20 H 2.246336 1.067522 3.916843 2.901865 0.000000 21 H 2.982105 2.982160 1.866521 3.877207 3.877370 22 O 2.261877 1.404690 2.083037 3.322710 2.065276 23 O 1.404702 2.261911 2.083028 2.065273 3.322745 21 22 23 21 H 0.000000 22 O 2.080842 0.000000 23 O 2.080851 2.334761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504475 0.9994952 0.9327238 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1673879095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000197 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433611925644E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884665 0.000110348 0.000427439 2 6 0.000892163 -0.000111445 0.000433163 3 6 0.006902222 -0.000760948 0.004768352 4 6 0.002170990 -0.000013298 0.001065117 5 6 0.002161511 0.000014100 0.001056045 6 6 0.006884055 0.000758420 0.004753673 7 1 0.001071714 -0.000101173 0.000731782 8 1 -0.000039297 0.000010092 -0.000037086 9 1 -0.000040221 -0.000010091 -0.000037817 10 1 0.000250907 -0.000010919 -0.000489333 11 1 -0.000372628 0.000055115 0.000220332 12 1 0.000250064 0.000010969 -0.000490152 13 1 -0.000373688 -0.000054762 0.000218935 14 1 0.001069331 0.000100930 0.000730151 15 6 -0.001030875 0.000003302 0.000665772 16 6 -0.006815460 0.000033329 -0.005612118 17 6 -0.006811896 -0.000039147 -0.005608152 18 1 0.000116880 -0.000000396 0.000014150 19 1 -0.000544574 -0.000006384 -0.000429814 20 1 -0.000545065 0.000005859 -0.000430434 21 1 -0.000142745 0.000001009 0.000255102 22 8 -0.002963007 -0.000051414 -0.001095150 23 8 -0.002975047 0.000056502 -0.001109957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902222 RMS 0.002213074 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86739 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653446 0.732599 1.444928 2 6 0 0.652188 -0.728556 1.446786 3 6 0 1.247812 -1.416089 0.458039 4 6 0 2.149679 -0.773765 -0.556235 5 6 0 2.151433 0.770070 -0.557833 6 6 0 1.250464 1.416581 0.454566 7 1 0 1.149323 -2.496544 0.370597 8 1 0 0.076887 -1.223833 2.225672 9 1 0 0.078838 1.230836 2.222438 10 1 0 3.183117 -1.129612 -0.345310 11 1 0 1.915908 -1.149949 -1.571313 12 1 0 3.185557 1.123997 -0.347018 13 1 0 1.919096 1.144673 -1.573822 14 1 0 1.153919 2.496977 0.364354 15 6 0 -2.392265 0.001453 0.338583 16 6 0 -0.799724 -0.674404 -1.159161 17 6 0 -0.798886 0.671587 -1.160865 18 1 0 -2.195344 0.002789 1.417700 19 1 0 -0.285803 -1.453384 -1.677374 20 1 0 -0.283828 1.448614 -1.680871 21 1 0 -3.446334 0.001632 0.032404 22 8 0 -1.745903 1.167631 -0.249731 23 8 0 -1.747182 -1.166998 -0.246599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438049 1.343536 0.000000 4 C 2.917618 2.501322 1.501564 0.000000 5 C 2.501283 2.917552 2.574455 1.543837 0.000000 6 C 1.343531 2.438041 2.832673 2.574475 1.501556 7 H 3.439105 2.128640 1.088453 2.197202 3.540759 8 H 2.183944 1.087628 2.128979 3.498290 4.003409 9 H 1.087629 2.183937 3.389073 4.003477 3.498265 10 H 3.615525 3.126988 2.114910 1.113153 2.172171 11 H 3.772997 3.299012 2.153011 1.107496 2.183824 12 H 3.126635 3.614919 3.294694 2.172169 1.113158 13 H 3.299170 3.773342 3.337152 2.183817 1.107494 14 H 2.128648 3.439107 3.915314 3.540731 2.197196 15 C 3.321886 3.321102 3.908178 4.693710 4.694626 16 C 3.297368 2.983612 2.712533 3.012037 3.340273 17 C 2.983814 3.296340 3.341888 3.338960 3.012927 18 H 2.940913 2.940094 3.845711 4.835151 4.835899 19 H 3.925490 3.341493 2.629326 2.765936 3.483853 20 H 3.340924 3.924083 3.889394 3.482202 2.766248 21 H 4.397469 4.396764 4.922003 5.680062 5.681010 22 O 2.969511 3.496360 4.017322 4.363315 3.929657 23 O 3.497534 2.969303 3.086835 3.928871 4.364435 6 7 8 9 10 6 C 0.000000 7 H 3.915332 0.000000 8 H 3.389083 2.492231 0.000000 9 H 2.128986 4.297512 2.454672 0.000000 10 H 3.295155 2.552909 4.033298 4.669218 0.000000 11 H 3.336777 2.484348 4.219544 4.841024 1.763325 12 H 2.114882 4.215393 4.668497 4.033016 2.253611 13 H 2.152989 4.199021 4.841457 4.219664 2.877388 14 H 1.088447 4.993527 4.297550 2.492267 4.215853 15 C 3.909669 4.334035 3.340530 3.341653 5.729912 16 C 3.343592 3.075571 3.539409 3.979576 4.090548 17 C 2.713756 4.022182 3.978471 3.539760 4.445874 18 H 3.847081 4.304636 2.705634 2.706955 5.772208 19 H 3.891270 2.709604 3.926577 4.748319 3.729963 20 H 2.629671 4.671907 4.746911 3.926165 4.522242 21 H 4.923436 5.241691 4.327272 4.328283 6.735875 22 O 3.088078 4.710978 3.894776 3.073320 5.438905 23 O 4.019004 3.246285 3.072879 3.896165 4.931428 11 12 13 14 15 11 H 0.000000 12 H 2.877802 0.000000 13 H 2.294625 1.763349 0.000000 14 H 4.198512 2.553170 2.484099 0.000000 15 C 4.851163 5.730816 4.853048 4.336326 0.000000 16 C 2.787591 4.447054 3.297418 4.024361 2.288276 17 C 3.294931 4.091798 2.789582 3.077627 2.288291 18 H 5.212044 5.772819 5.213609 4.306748 1.096938 19 H 2.225050 4.523613 3.409134 4.674056 3.258499 20 H 3.406372 3.731109 2.226368 2.710927 3.258523 21 H 5.714166 6.736887 5.716148 5.243975 1.097638 22 O 4.530630 4.932612 3.896916 3.248573 1.457349 23 O 3.895303 5.439729 4.532872 4.713212 1.457343 16 17 18 19 20 16 C 0.000000 17 C 1.345993 0.000000 18 H 3.007750 3.007721 0.000000 19 H 1.067459 2.246227 3.917432 0.000000 20 H 2.246227 1.067456 3.917326 2.902001 0.000000 21 H 2.980168 2.980220 1.866554 3.876774 3.876921 22 O 2.261727 1.404658 2.083070 3.322615 2.065133 23 O 1.404669 2.261756 2.083061 2.065130 3.322644 21 22 23 21 H 0.000000 22 O 2.081014 0.000000 23 O 2.081024 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447472 0.9924452 0.9276142 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6815828259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000212 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447586659252E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000974928 0.000083839 0.000446707 2 6 0.000981832 -0.000085135 0.000451827 3 6 0.006153510 -0.000560838 0.004204351 4 6 0.002081716 -0.000010200 0.001006390 5 6 0.002073256 0.000011031 0.000998289 6 6 0.006137737 0.000558897 0.004192058 7 1 0.000952013 -0.000068189 0.000650385 8 1 -0.000008410 0.000006407 -0.000022501 9 1 -0.000009312 -0.000006462 -0.000023199 10 1 0.000222930 -0.000010848 -0.000417661 11 1 -0.000307553 0.000047966 0.000209074 12 1 0.000222177 0.000010941 -0.000418536 13 1 -0.000308622 -0.000047680 0.000207869 14 1 0.000949816 0.000068046 0.000648961 15 6 -0.000938634 0.000002989 0.000633319 16 6 -0.006128203 0.000021970 -0.004906672 17 6 -0.006125904 -0.000026815 -0.004904302 18 1 0.000132305 -0.000000369 0.000007892 19 1 -0.000515826 -0.000004213 -0.000405616 20 1 -0.000516284 0.000003730 -0.000406192 21 1 -0.000134059 0.000000952 0.000260674 22 8 -0.002938985 -0.000046161 -0.001199978 23 8 -0.002950427 0.000050145 -0.001213138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153510 RMS 0.001990917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003604724 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12524 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655790 0.732722 1.446067 2 6 0 0.654547 -0.728681 1.447937 3 6 0 1.261426 -1.417198 0.467232 4 6 0 2.154403 -0.773733 -0.553912 5 6 0 2.156138 0.770040 -0.555528 6 6 0 1.264044 1.417685 0.463733 7 1 0 1.174123 -2.499241 0.387433 8 1 0 0.076957 -1.223716 2.225327 9 1 0 0.078883 1.230717 2.222074 10 1 0 3.189957 -1.130183 -0.355803 11 1 0 1.907980 -1.148970 -1.566591 12 1 0 3.192379 1.124570 -0.357534 13 1 0 1.911140 1.143699 -1.569132 14 1 0 1.178664 2.499668 0.381150 15 6 0 -2.394365 0.001460 0.340035 16 6 0 -0.813303 -0.674339 -1.169939 17 6 0 -0.812461 0.671511 -1.171639 18 1 0 -2.191436 0.002780 1.418029 19 1 0 -0.299607 -1.453416 -1.688114 20 1 0 -0.297644 1.448635 -1.691627 21 1 0 -3.450138 0.001658 0.039678 22 8 0 -1.751049 1.167573 -0.251896 23 8 0 -1.752348 -1.166934 -0.248786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438661 1.343183 0.000000 4 C 2.918076 2.501799 1.501396 0.000000 5 C 2.501764 2.918015 2.574987 1.543774 0.000000 6 C 1.343179 2.438653 2.834887 2.575006 1.501390 7 H 3.440198 2.128265 1.088488 2.196465 3.541430 8 H 2.184020 1.087661 2.128685 3.498920 4.003899 9 H 1.087662 2.184014 3.389592 4.003961 3.498898 10 H 3.624797 3.137353 2.116364 1.112958 2.172445 11 H 3.766278 3.291674 2.150910 1.107721 2.183215 12 H 3.137006 3.624204 3.296877 2.172443 1.112963 13 H 3.291844 3.766635 3.335731 2.183207 1.107718 14 H 2.128273 3.440199 3.918686 3.541407 2.196460 15 C 3.325882 3.325119 3.923465 4.700144 4.701045 16 C 3.313841 3.001801 2.745299 3.032597 3.358766 17 C 3.001981 3.312827 3.368918 3.357469 3.033460 18 H 2.939438 2.938630 3.852611 4.835064 4.835806 19 H 3.938917 3.357151 2.661513 2.787571 3.501027 20 H 3.356589 3.937541 3.912080 3.499407 2.787878 21 H 4.401253 4.400571 4.939108 5.688977 5.689904 22 O 2.977423 3.503156 4.034005 4.371778 3.939078 23 O 3.504332 2.977260 3.107756 3.938326 4.372896 6 7 8 9 10 6 C 0.000000 7 H 3.918701 0.000000 8 H 3.389600 2.491705 0.000000 9 H 2.128691 4.298610 2.454436 0.000000 10 H 3.297334 2.547608 4.044966 4.679538 0.000000 11 H 3.335354 2.485959 4.211517 4.833476 1.763470 12 H 2.116335 4.214301 4.678832 4.044688 2.254754 13 H 2.150893 4.200280 4.833922 4.211649 2.877165 14 H 1.088483 4.998915 4.298643 2.491737 4.214762 15 C 3.924914 4.357736 3.341079 3.342170 5.740162 16 C 3.370581 3.115371 3.552775 3.991364 4.110560 17 C 2.746468 4.053504 3.990279 3.553096 4.464419 18 H 3.853956 4.318475 2.702153 2.703455 5.778363 19 H 3.913907 2.752004 3.938220 4.757877 3.749212 20 H 2.661842 4.698331 4.756502 3.937806 4.538512 21 H 4.940492 5.268702 4.326546 4.327520 6.747468 22 O 3.108933 4.734016 3.898269 3.077851 5.450140 23 O 4.035660 3.277812 3.077469 3.899652 4.943600 11 12 13 14 15 11 H 0.000000 12 H 2.877582 0.000000 13 H 2.292672 1.763493 0.000000 14 H 4.199781 2.547861 2.485714 0.000000 15 C 4.844469 5.741052 4.846339 4.359962 0.000000 16 C 2.790696 4.465597 3.299576 4.055630 2.288337 17 C 3.297111 4.111784 2.792662 3.117353 2.288350 18 H 5.199971 5.778970 5.201534 4.320549 1.096928 19 H 2.231793 4.539870 3.412707 4.700427 3.258537 20 H 3.409980 3.750344 2.233096 2.753282 3.258558 21 H 5.710821 6.748461 5.712777 5.270907 1.097666 22 O 4.525847 4.944743 3.891955 3.280007 1.457415 23 O 3.890364 5.450975 4.528077 4.736203 1.457409 16 17 18 19 20 16 C 0.000000 17 C 1.345852 0.000000 18 H 3.009206 3.009178 0.000000 19 H 1.067403 2.246126 3.917607 0.000000 20 H 2.246125 1.067401 3.917512 2.902054 0.000000 21 H 2.978766 2.978814 1.866596 3.876641 3.876773 22 O 2.261595 1.404618 2.083106 3.322497 2.064995 23 O 1.404627 2.261620 2.083099 2.064992 3.322522 21 22 23 21 H 0.000000 22 O 2.081171 0.000000 23 O 2.081180 2.334509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392810 0.9852403 0.9223616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1907604566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000228 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460117245741E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059745 0.000064168 0.000468114 2 6 0.001066025 -0.000065613 0.000472671 3 6 0.005460973 -0.000407331 0.003686478 4 6 0.001987126 -0.000008707 0.000953913 5 6 0.001979564 0.000009552 0.000946711 6 6 0.005447216 0.000405844 0.003676125 7 1 0.000836681 -0.000042220 0.000571249 8 1 0.000017659 0.000004075 -0.000009423 9 1 0.000016807 -0.000004169 -0.000010073 10 1 0.000198776 -0.000010095 -0.000350631 11 1 -0.000247434 0.000041385 0.000196219 12 1 0.000198088 0.000010229 -0.000351513 13 1 -0.000248474 -0.000041165 0.000195188 14 1 0.000834676 0.000042162 0.000570014 15 6 -0.000852517 0.000002706 0.000600226 16 6 -0.005500019 0.000014306 -0.004282598 17 6 -0.005498520 -0.000018330 -0.004281230 18 1 0.000144226 -0.000000343 0.000001378 19 1 -0.000483170 -0.000002639 -0.000376884 20 1 -0.000483578 0.000002198 -0.000377391 21 1 -0.000124530 0.000000892 0.000263548 22 8 -0.002899349 -0.000039002 -0.001275295 23 8 -0.002909971 0.000042098 -0.001286798 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500019 RMS 0.001790281 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003790049 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38310 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658618 0.732814 1.447395 2 6 0 0.657391 -0.728776 1.449277 3 6 0 1.274892 -1.418087 0.476206 4 6 0 2.159434 -0.773698 -0.551451 5 6 0 2.161150 0.770007 -0.553084 6 6 0 1.277475 1.418571 0.472682 7 1 0 1.198353 -2.501502 0.403851 8 1 0 0.077791 -1.223638 2.225315 9 1 0 0.079691 1.230636 2.222044 10 1 0 3.196828 -1.130766 -0.365546 11 1 0 1.900915 -1.148050 -1.561669 12 1 0 3.199231 1.125156 -0.367304 13 1 0 1.904044 1.142785 -1.564242 14 1 0 1.202837 2.501923 0.397530 15 6 0 -2.396493 0.001467 0.341568 16 6 0 -0.826905 -0.674289 -1.180444 17 6 0 -0.826059 0.671452 -1.182141 18 1 0 -2.186747 0.002770 1.418259 19 1 0 -0.313970 -1.453419 -1.699196 20 1 0 -0.312019 1.448626 -1.702724 21 1 0 -3.454146 0.001685 0.047832 22 8 0 -1.756701 1.167523 -0.254436 23 8 0 -1.758019 -1.166878 -0.251347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439135 1.342879 0.000000 4 C 2.918460 2.502211 1.501243 0.000000 5 C 2.502179 2.918405 2.575392 1.543706 0.000000 6 C 1.342875 2.439127 2.836661 2.575410 1.501236 7 H 3.441090 2.127936 1.088522 2.195810 3.541958 8 H 2.184085 1.087686 2.128438 3.499445 4.004311 9 H 1.087687 2.184079 3.390013 4.004366 3.499426 10 H 3.633483 3.147049 2.117767 1.112765 2.172726 11 H 3.759710 3.284499 2.148897 1.107932 2.182638 12 H 3.146709 3.632902 3.298890 2.172725 1.112770 13 H 3.284679 3.760077 3.334265 2.182630 1.107929 14 H 2.127942 3.441090 3.921462 3.541939 2.195806 15 C 3.330380 3.329637 3.938570 4.706892 4.707777 16 C 3.330504 3.020188 2.777638 3.053479 3.377579 17 C 3.020347 3.329508 3.395627 3.376299 3.054316 18 H 2.937672 2.936877 3.858659 4.834454 4.835189 19 H 3.953047 3.373652 2.694087 2.810172 3.519008 20 H 3.373096 3.951702 3.934980 3.517418 2.810474 21 H 4.405469 4.404811 4.956114 5.698477 5.699383 22 O 2.986465 3.510902 4.050898 4.380944 3.949274 23 O 3.512079 2.986346 3.129056 3.948556 4.382061 6 7 8 9 10 6 C 0.000000 7 H 3.921475 0.000000 8 H 3.390020 2.491251 0.000000 9 H 2.128444 4.299544 2.454277 0.000000 10 H 3.299342 2.542595 4.055809 4.689177 0.000000 11 H 3.333887 2.487708 4.203659 4.826125 1.763633 12 H 2.117737 4.213174 4.688486 4.055536 2.255924 13 H 2.148884 4.201453 4.826583 4.203800 2.877011 14 H 1.088518 5.003431 4.299574 2.491280 4.213634 15 C 3.939978 4.380828 3.342375 3.343432 5.750409 16 C 3.397249 3.154420 3.566435 4.003446 4.130721 17 C 2.778756 4.084268 4.002383 3.566727 4.483128 18 H 3.859980 4.331201 2.698805 2.700087 5.783576 19 H 3.936760 2.794352 3.950704 4.768148 3.769408 20 H 2.694399 4.724658 4.766806 3.950286 4.555581 21 H 4.957450 5.295134 4.326365 4.327300 6.759348 22 O 3.130168 4.756830 3.902843 3.083711 5.461861 23 O 4.052530 3.309176 3.083388 3.904218 4.956295 11 12 13 14 15 11 H 0.000000 12 H 2.877429 0.000000 13 H 2.290839 1.763655 0.000000 14 H 4.200962 2.542842 2.487468 0.000000 15 C 4.838535 5.751287 4.840386 4.382989 0.000000 16 C 2.794778 4.484302 3.302596 4.086341 2.288400 17 C 3.300154 4.131920 2.796716 3.156328 2.288412 18 H 5.187807 5.784181 5.189366 4.333236 1.096932 19 H 2.240063 4.556925 3.417320 4.726700 3.258575 20 H 3.414630 3.770524 2.241350 2.795585 3.258594 21 H 5.708684 6.760322 5.710612 5.297261 1.097684 22 O 4.522045 4.957398 3.888092 3.311276 1.457478 23 O 3.886528 5.462710 4.524262 4.758972 1.457473 16 17 18 19 20 16 C 0.000000 17 C 1.345742 0.000000 18 H 3.010123 3.010098 0.000000 19 H 1.067356 2.246031 3.917436 0.000000 20 H 2.246030 1.067354 3.917352 2.902048 0.000000 21 H 2.977919 2.977962 1.866648 3.876872 3.876990 22 O 2.261478 1.404570 2.083147 3.322370 2.064864 23 O 1.404578 2.261500 2.083140 2.064860 3.322390 21 22 23 21 H 0.000000 22 O 2.081313 0.000000 23 O 2.081321 2.334404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340320 0.9778826 0.9169593 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6944569284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000247 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471335573127E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134910 0.000049307 0.000491370 2 6 0.001140570 -0.000050843 0.000495402 3 6 0.004824249 -0.000291571 0.003213691 4 6 0.001889905 -0.000008032 0.000906129 5 6 0.001883139 0.000008877 0.000899762 6 6 0.004812197 0.000290433 0.003204916 7 1 0.000727821 -0.000022763 0.000495891 8 1 0.000039555 0.000002675 0.000002403 9 1 0.000038771 -0.000002793 0.000001812 10 1 0.000178218 -0.000009024 -0.000288938 11 1 -0.000192801 0.000035412 0.000182061 12 1 0.000177584 0.000009194 -0.000289789 13 1 -0.000193786 -0.000035254 0.000181185 14 1 0.000726005 0.000022770 0.000494823 15 6 -0.000773525 0.000002443 0.000565515 16 6 -0.004929350 0.000009191 -0.003734238 17 6 -0.004928317 -0.000012531 -0.003733446 18 1 0.000152413 -0.000000320 -0.000005423 19 1 -0.000448352 -0.000001477 -0.000345758 20 1 -0.000448691 0.000001080 -0.000346179 21 1 -0.000114229 0.000000829 0.000263487 22 8 -0.002843312 -0.000031641 -0.001322395 23 8 -0.002852974 0.000034038 -0.001332281 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929350 RMS 0.001609934 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003912615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64094 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661985 0.732883 1.448944 2 6 0 0.660773 -0.728849 1.450836 3 6 0 1.288162 -1.418790 0.484923 4 6 0 2.164777 -0.773662 -0.548836 5 6 0 2.166474 0.769974 -0.550486 6 6 0 1.290712 1.419270 0.481376 7 1 0 1.221812 -2.503358 0.419692 8 1 0 0.079431 -1.223584 2.225680 9 1 0 0.081305 1.230578 2.222389 10 1 0 3.203752 -1.131346 -0.374424 11 1 0 1.894826 -1.147193 -1.556581 12 1 0 3.206135 1.125742 -0.376211 13 1 0 1.897923 1.141930 -1.559184 14 1 0 1.226239 2.503775 0.413334 15 6 0 -2.398652 0.001473 0.343175 16 6 0 -0.840526 -0.674251 -1.190686 17 6 0 -0.839678 0.671404 -1.192380 18 1 0 -2.181272 0.002760 1.418369 19 1 0 -0.328797 -1.453401 -1.710512 20 1 0 -0.326855 1.448596 -1.714055 21 1 0 -3.458349 0.001714 0.056873 22 8 0 -1.762875 1.167483 -0.257353 23 8 0 -1.764213 -1.166833 -0.254284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439493 1.342618 0.000000 4 C 2.918764 2.502544 1.501100 0.000000 5 C 2.502516 2.918715 2.575692 1.543637 0.000000 6 C 1.342614 2.439486 2.838063 2.575709 1.501095 7 H 3.441805 2.127652 1.088552 2.195240 3.542362 8 H 2.184136 1.087706 2.128232 3.499862 4.004637 9 H 1.087707 2.184131 3.390344 4.004687 3.499846 10 H 3.641511 3.155997 2.119100 1.112576 2.173007 11 H 3.753367 3.277569 2.146986 1.108129 2.182097 12 H 3.155666 3.640944 3.300729 2.173007 1.112581 13 H 3.277758 3.753742 3.332787 2.182088 1.108126 14 H 2.127658 3.441805 3.923707 3.542347 2.195236 15 C 3.335443 3.334722 3.953459 4.713959 4.714828 16 C 3.347418 3.038835 2.809505 3.074687 3.396718 17 C 3.038974 3.346439 3.421982 3.395455 3.075500 18 H 2.935664 2.934881 3.863819 4.833309 4.834037 19 H 3.967827 3.390922 2.726847 2.833628 3.537716 20 H 3.390371 3.966512 3.957991 3.536156 2.833922 21 H 4.410172 4.409538 4.972970 5.708558 5.709444 22 O 2.996710 3.519667 4.067998 4.390838 3.960269 23 O 3.520844 2.996635 3.150699 3.959584 4.391954 6 7 8 9 10 6 C 0.000000 7 H 3.923718 0.000000 8 H 3.390350 2.490873 0.000000 9 H 2.128237 4.300319 2.454164 0.000000 10 H 3.301175 2.537936 4.065763 4.698063 0.000000 11 H 3.332410 2.489535 4.196069 4.819052 1.763813 12 H 2.119070 4.212050 4.697387 4.065497 2.257090 13 H 2.146977 4.202523 4.819520 4.196219 2.876914 14 H 1.088548 5.007139 4.300345 2.490900 4.212509 15 C 3.954827 4.403158 3.344471 3.345494 5.760656 16 C 3.423565 3.192520 3.580453 4.015871 4.151073 17 C 2.810574 4.114320 4.014832 3.580717 4.502032 18 H 3.865118 4.342691 2.695635 2.696895 5.787814 19 H 3.959726 2.836294 3.963972 4.779083 3.790482 20 H 2.727142 4.750704 4.777774 3.963549 4.573391 21 H 4.974259 5.320801 4.326773 4.327669 6.771516 22 O 3.151747 4.779311 3.908547 3.090971 5.474094 23 O 4.069607 3.340193 3.090706 3.909914 4.969544 11 12 13 14 15 11 H 0.000000 12 H 2.877332 0.000000 13 H 2.289127 1.763833 0.000000 14 H 4.202040 2.538177 2.489299 0.000000 15 C 4.833473 5.761522 4.835305 4.405255 0.000000 16 C 2.799947 4.503200 3.306570 4.116339 2.288469 17 C 3.304156 4.152248 2.801857 3.194357 2.288479 18 H 5.175645 5.788416 5.177197 4.344687 1.096949 19 H 2.249879 4.574722 3.423000 4.752694 3.258619 20 H 3.420349 3.791581 2.251148 2.837479 3.258636 21 H 5.707863 6.772470 5.709762 5.322851 1.097691 22 O 4.519346 4.970606 3.885468 3.342200 1.457541 23 O 3.883932 5.474955 4.521548 4.781410 1.457536 16 17 18 19 20 16 C 0.000000 17 C 1.345656 0.000000 18 H 3.010500 3.010477 0.000000 19 H 1.067316 2.245943 3.916883 0.000000 20 H 2.245941 1.067315 3.916809 2.902000 0.000000 21 H 2.977638 2.977676 1.866708 3.877513 3.877616 22 O 2.261376 1.404515 2.083190 3.322241 2.064742 23 O 1.404522 2.261394 2.083184 2.064738 3.322258 21 22 23 21 H 0.000000 22 O 2.081439 0.000000 23 O 2.081446 2.334318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289833 0.9703774 0.9114044 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1923534780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481370101731E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196952 0.000037797 0.000515570 2 6 0.001202013 -0.000039365 0.000519109 3 6 0.004243026 -0.000205670 0.002785143 4 6 0.001791695 -0.000007607 0.000861228 5 6 0.001785650 0.000008431 0.000855638 6 6 0.004232420 0.000204798 0.002777655 7 1 0.000626923 -0.000009071 0.000425467 8 1 0.000057677 0.000001881 0.000013057 9 1 0.000056969 -0.000002013 0.000012531 10 1 0.000160928 -0.000007864 -0.000233089 11 1 -0.000144021 0.000030024 0.000166958 12 1 0.000160341 0.000008063 -0.000233881 13 1 -0.000144931 -0.000029923 0.000166217 14 1 0.000625289 0.000009124 0.000424541 15 6 -0.000702360 0.000002197 0.000528327 16 6 -0.004413733 0.000005829 -0.003255151 17 6 -0.004412928 -0.000008601 -0.003254646 18 1 0.000156761 -0.000000298 -0.000012490 19 1 -0.000412721 -0.000000609 -0.000313872 20 1 -0.000412983 0.000000255 -0.000314200 21 1 -0.000103278 0.000000765 0.000260327 22 8 -0.002770532 -0.000025125 -0.001343038 23 8 -0.002779160 0.000026979 -0.001351403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413733 RMS 0.001448450 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003962392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89879 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665932 0.732933 1.450744 2 6 0 0.664736 -0.728903 1.452648 3 6 0 1.301186 -1.419336 0.493347 4 6 0 2.170437 -0.773628 -0.546060 5 6 0 2.172115 0.769942 -0.547727 6 6 0 1.303703 1.419814 0.489777 7 1 0 1.244314 -2.504849 0.434806 8 1 0 0.081915 -1.223542 2.226463 9 1 0 0.083764 1.230531 2.223153 10 1 0 3.210750 -1.131912 -0.382333 11 1 0 1.889815 -1.146396 -1.551369 12 1 0 3.213113 1.126315 -0.384149 13 1 0 1.892879 1.141136 -1.554001 14 1 0 1.248684 2.505263 0.428413 15 6 0 -2.400846 0.001480 0.344845 16 6 0 -0.854160 -0.674221 -1.200671 17 6 0 -0.853310 0.671366 -1.202364 18 1 0 -2.175036 0.002750 1.418332 19 1 0 -0.343990 -1.453369 -1.721963 20 1 0 -0.342057 1.448552 -1.725519 21 1 0 -3.462728 0.001743 0.066775 22 8 0 -1.769575 1.167453 -0.260638 23 8 0 -1.770933 -1.166799 -0.257588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439757 1.342394 0.000000 4 C 2.918987 2.502792 1.500968 0.000000 5 C 2.502768 2.918943 2.575906 1.543571 0.000000 6 C 1.342391 2.439751 2.839153 2.575922 1.500963 7 H 3.442367 2.127416 1.088578 2.194751 3.542661 8 H 2.184172 1.087721 2.128062 3.500176 4.004878 9 H 1.087722 2.184168 3.390595 4.004921 3.500162 10 H 3.648824 3.164136 2.120345 1.112396 2.173284 11 H 3.747326 3.270969 2.145191 1.108310 2.181592 12 H 3.163813 3.648271 3.302393 2.173285 1.112401 13 H 3.271166 3.747709 3.331329 2.181583 1.108307 14 H 2.127421 3.442367 3.925487 3.542648 2.194747 15 C 3.341131 3.340430 3.968098 4.721348 4.722202 16 C 3.364635 3.057799 2.840846 3.096221 3.416180 17 C 3.057919 3.363674 3.447944 3.414936 3.097009 18 H 2.933481 2.932711 3.868079 4.831639 4.832359 19 H 3.983206 3.408890 2.759595 2.857821 3.557068 20 H 3.408343 3.981920 3.981004 3.555536 2.858106 21 H 4.415410 4.414799 4.989620 5.719206 5.720071 22 O 3.008210 3.529501 4.085283 4.401471 3.972072 23 O 3.530678 3.008179 3.172631 3.971422 4.402587 6 7 8 9 10 6 C 0.000000 7 H 3.925497 0.000000 8 H 3.390600 2.490573 0.000000 9 H 2.128067 4.300945 2.454075 0.000000 10 H 3.302833 2.533682 4.074778 4.706137 0.000000 11 H 3.330952 2.491377 4.188851 4.812340 1.764008 12 H 2.120315 4.210963 4.705477 4.074519 2.258228 13 H 2.145186 4.203475 4.812817 4.189007 2.876862 14 H 1.088574 5.010119 4.300967 2.490597 4.211419 15 C 3.969427 4.424587 3.347427 3.348416 5.770907 16 C 3.449489 3.229486 3.594891 4.028691 4.171649 17 C 2.841870 4.143513 4.027677 3.595127 4.521155 18 H 3.869355 4.352853 2.692711 2.693948 5.791074 19 H 3.982696 2.877495 3.977975 4.790640 3.812365 20 H 2.759871 4.776292 4.789363 3.977545 4.591882 21 H 4.990864 5.345531 4.327826 4.328682 6.783965 22 O 3.173617 4.801351 3.915424 3.099687 5.486850 23 O 4.086870 3.370683 3.099480 3.916780 4.983366 11 12 13 14 15 11 H 0.000000 12 H 2.877279 0.000000 13 H 2.287536 1.764027 0.000000 14 H 4.202999 2.533917 2.491143 0.000000 15 C 4.829391 5.771760 4.831201 4.426621 0.000000 16 C 2.806304 4.522317 3.311585 4.145478 2.288543 17 C 3.309199 4.172799 2.808182 3.231252 2.288552 18 H 5.163591 5.791673 5.165135 4.354810 1.096981 19 H 2.261244 4.593202 3.429761 4.778232 3.258671 20 H 3.427148 3.813443 2.262491 2.878631 3.258686 21 H 5.708444 6.784899 5.710313 5.347504 1.097688 22 O 4.517856 4.984388 3.884206 3.372597 1.457602 23 O 3.882700 5.487723 4.520041 4.803407 1.457598 16 17 18 19 20 16 C 0.000000 17 C 1.345588 0.000000 18 H 3.010346 3.010325 0.000000 19 H 1.067282 2.245860 3.915925 0.000000 20 H 2.245859 1.067281 3.915859 2.901924 0.000000 21 H 2.977915 2.977948 1.866778 3.878590 3.878681 22 O 2.261285 1.404454 2.083236 3.322118 2.064631 23 O 1.404461 2.261301 2.083231 2.064626 3.322133 21 22 23 21 H 0.000000 22 O 2.081549 0.000000 23 O 2.081556 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241185 0.9627344 0.9056988 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6843602597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490343769858E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.66D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243267 0.000028619 0.000539215 2 6 0.001247767 -0.000030166 0.000542302 3 6 0.003716806 -0.000142924 0.002400081 4 6 0.001693418 -0.000007080 0.000817588 5 6 0.001688029 0.000007869 0.000812719 6 6 0.003707435 0.000142251 0.002393650 7 1 0.000535010 -0.000000245 0.000360853 8 1 0.000072294 0.000001451 0.000022500 9 1 0.000071664 -0.000001589 0.000022040 10 1 0.000146468 -0.000006747 -0.000183462 11 1 -0.000101330 0.000025178 0.000151279 12 1 0.000145926 0.000006967 -0.000184175 13 1 -0.000102151 -0.000025125 0.000150654 14 1 0.000533546 0.000000327 0.000360048 15 6 -0.000639448 0.000001965 0.000488058 16 6 -0.003949959 0.000003668 -0.002838512 17 6 -0.003949241 -0.000005975 -0.002838129 18 1 0.000157299 -0.000000278 -0.000019715 19 1 -0.000377334 0.000000044 -0.000282462 20 1 -0.000377515 -0.000000356 -0.000282699 21 1 -0.000091881 0.000000700 0.000254011 22 8 -0.002681244 -0.000019980 -0.001339435 23 8 -0.002688826 0.000021423 -0.001346411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949959 RMS 0.001304247 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003940887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15663 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670488 0.732968 1.452826 2 6 0 0.669307 -0.728943 1.454740 3 6 0 1.313912 -1.419753 0.501441 4 6 0 2.176411 -0.773595 -0.543121 5 6 0 2.178071 0.769913 -0.544804 6 6 0 1.316397 1.420228 0.497850 7 1 0 1.265700 -2.506021 0.449063 8 1 0 0.085271 -1.223504 2.227704 9 1 0 0.087093 1.230487 2.224375 10 1 0 3.217841 -1.132451 -0.389190 11 1 0 1.885964 -1.145662 -1.546079 12 1 0 3.220183 1.126864 -0.391035 13 1 0 1.888995 1.140403 -1.548739 14 1 0 1.270011 2.506433 0.442634 15 6 0 -2.403081 0.001487 0.346556 16 6 0 -0.867797 -0.674199 -1.210409 17 6 0 -0.866944 0.671336 -1.212101 18 1 0 -2.168096 0.002739 1.418118 19 1 0 -0.359458 -1.453327 -1.733457 20 1 0 -0.357531 1.448499 -1.737023 21 1 0 -3.467262 0.001772 0.077475 22 8 0 -1.776792 1.167432 -0.264275 23 8 0 -1.778169 -1.166775 -0.261242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439945 1.342204 0.000000 4 C 2.919133 2.502959 1.500844 0.000000 5 C 2.502938 2.919095 2.576050 1.543510 0.000000 6 C 1.342202 2.439939 2.839984 2.576064 1.500840 7 H 3.442799 2.127223 1.088599 2.194339 3.542871 8 H 2.184192 1.087732 2.127923 3.500393 4.005037 9 H 1.087733 2.184188 3.390775 4.005075 3.500381 10 H 3.655382 3.171422 2.121488 1.112226 2.173551 11 H 3.741665 3.264785 2.143526 1.108475 2.181124 12 H 3.171108 3.654842 3.303882 2.173554 1.112231 13 H 3.264989 3.742055 3.329918 2.181116 1.108473 14 H 2.127227 3.442799 3.926871 3.542860 2.194336 15 C 3.347495 3.346815 3.982455 4.729062 4.729900 16 C 3.382198 3.077126 2.871608 3.118069 3.435957 17 C 3.077228 3.381256 3.473472 3.434730 3.118833 18 H 2.931211 2.930454 3.871455 4.829482 4.830195 19 H 3.999134 3.427491 2.792143 2.882633 3.576974 20 H 3.426944 3.997874 4.003911 3.575467 2.882905 21 H 4.421223 4.420635 5.006007 5.730391 5.731235 22 O 3.020988 3.540431 4.102717 4.412840 3.984678 23 O 3.541606 3.020998 3.194784 3.984062 4.413955 6 7 8 9 10 6 C 0.000000 7 H 3.926880 0.000000 8 H 3.390779 2.490347 0.000000 9 H 2.127928 4.301434 2.453994 0.000000 10 H 3.304316 2.529865 4.082820 4.713362 0.000000 11 H 3.329541 2.493170 4.182103 4.806073 1.764217 12 H 2.121458 4.209943 4.712716 4.082568 2.259317 13 H 2.143524 4.204297 4.806557 4.182266 2.876847 14 H 1.088596 5.012460 4.301454 2.490368 4.210398 15 C 3.983746 4.445003 3.351300 3.352255 5.781167 16 C 3.474978 3.265153 3.609805 4.041953 4.192473 17 C 2.872585 4.171718 4.040963 3.610014 4.540517 18 H 3.872707 4.361640 2.690124 2.691337 5.793387 19 H 4.005564 2.917653 3.992668 4.802781 3.834981 20 H 2.792398 4.801258 4.801534 3.992229 4.610991 21 H 5.007207 5.369174 4.329581 4.330399 6.796678 22 O 3.195708 4.822848 3.923494 3.109890 5.500129 23 O 4.104283 3.400478 3.109739 3.924839 4.997765 11 12 13 14 15 11 H 0.000000 12 H 2.877262 0.000000 13 H 2.286068 1.764235 0.000000 14 H 4.203828 2.530096 2.492939 0.000000 15 C 4.826377 5.782008 4.828166 4.446975 0.000000 16 C 2.813920 4.541672 3.317702 4.173631 2.288622 17 C 3.315346 4.193598 2.815768 3.266850 2.288630 18 H 5.151766 5.793984 5.153300 4.363557 1.097025 19 H 2.274135 4.612300 3.437601 4.803149 3.258732 20 H 3.435025 3.836036 2.275358 2.918736 3.258745 21 H 5.710478 6.797592 5.712315 5.371073 1.097673 22 O 4.517654 4.998747 3.884401 3.402301 1.457662 23 O 3.882926 5.501013 4.519824 4.824862 1.457659 16 17 18 19 20 16 C 0.000000 17 C 1.345536 0.000000 18 H 3.009681 3.009663 0.000000 19 H 1.067252 2.245784 3.914553 0.000000 20 H 2.245782 1.067252 3.914496 2.901828 0.000000 21 H 2.978725 2.978754 1.866857 3.880108 3.880187 22 O 2.261205 1.404390 2.083284 3.322004 2.064531 23 O 1.404395 2.261219 2.083280 2.064526 3.322017 21 22 23 21 H 0.000000 22 O 2.081645 0.000000 23 O 2.081650 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194225 0.9549676 0.8998496 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1706692466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000312 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498372100027E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001272222 0.000021145 0.000560375 2 6 0.001276215 -0.000022627 0.000563053 3 6 0.003244769 -0.000097827 0.002057633 4 6 0.001595429 -0.000006319 0.000773938 5 6 0.001590646 0.000007061 0.000769735 6 6 0.003236461 0.000097303 0.002052072 7 1 0.000452713 0.000004713 0.000302675 8 1 0.000083609 0.000001223 0.000030630 9 1 0.000083055 -0.000001360 0.000030234 10 1 0.000134333 -0.000005738 -0.000140280 11 1 -0.000064832 0.000020845 0.000135479 12 1 0.000133834 0.000005973 -0.000140904 13 1 -0.000065556 -0.000020835 0.000134953 14 1 0.000451404 -0.000004616 0.000301969 15 6 -0.000584957 0.000001746 0.000444489 16 6 -0.003534323 0.000002319 -0.002477431 17 6 -0.003533612 -0.000004247 -0.002477077 18 1 0.000154201 -0.000000261 -0.000026901 19 1 -0.000343005 0.000000530 -0.000252429 20 1 -0.000343107 -0.000000804 -0.000252582 21 1 -0.000080322 0.000000637 0.000244607 22 8 -0.002576301 -0.000016357 -0.001314248 23 8 -0.002582874 0.000017495 -0.001319990 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534323 RMS 0.001175634 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41446 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675667 0.732991 1.455212 2 6 0 0.674501 -0.728972 1.457137 3 6 0 1.326297 -1.420065 0.509175 4 6 0 2.182690 -0.773566 -0.540023 5 6 0 2.184331 0.769886 -0.541722 6 6 0 1.328750 1.420538 0.505563 7 1 0 1.285844 -2.506921 0.462358 8 1 0 0.089507 -1.223465 2.229431 9 1 0 0.091304 1.230442 2.226085 10 1 0 3.225038 -1.132957 -0.394945 11 1 0 1.883320 -1.144990 -1.540758 12 1 0 3.227360 1.127380 -0.396817 13 1 0 1.886320 1.139730 -1.543445 14 1 0 1.290098 2.507331 0.455895 15 6 0 -2.405370 0.001494 0.348279 16 6 0 -0.881422 -0.674182 -1.219907 17 6 0 -0.880566 0.671311 -1.221598 18 1 0 -2.160549 0.002729 1.417695 19 1 0 -0.375110 -1.453278 -1.744915 20 1 0 -0.373185 1.448438 -1.748488 21 1 0 -3.471924 0.001802 0.088871 22 8 0 -1.784501 1.167419 -0.268235 23 8 0 -1.785896 -1.166759 -0.265218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440073 1.342043 0.000000 4 C 2.919212 2.503052 1.500728 0.000000 5 C 2.503034 2.919178 2.576139 1.543454 0.000000 6 C 1.342041 2.440067 2.840607 2.576152 1.500725 7 H 3.443124 2.127070 1.088616 2.193996 3.543010 8 H 2.184197 1.087741 2.127812 3.500528 4.005125 9 H 1.087741 2.184194 3.390895 4.005159 3.500518 10 H 3.661166 3.177837 2.122517 1.112070 2.173805 11 H 3.736453 3.259093 2.142001 1.108625 2.180695 12 H 3.177530 3.660639 3.305199 2.173808 1.112074 13 H 3.259304 3.736849 3.328577 2.180687 1.108622 14 H 2.127074 3.443124 3.927924 3.543002 2.193993 15 C 3.354575 3.353915 3.996505 4.737097 4.737920 16 C 3.400136 3.096847 2.901739 3.140207 3.456025 17 C 3.096930 3.399212 3.498524 3.454816 3.140946 18 H 2.928960 2.928216 3.873996 4.826906 4.827611 19 H 4.015559 3.446656 2.824325 2.907940 3.597342 20 H 3.446106 4.014323 4.026610 3.595857 2.908196 21 H 4.427644 4.427078 5.022080 5.742069 5.742893 22 O 3.035032 3.552449 4.120255 4.424918 3.998056 23 O 3.553621 3.035082 3.217079 3.997474 4.426032 6 7 8 9 10 6 C 0.000000 7 H 3.927931 0.000000 8 H 3.390899 2.490187 0.000000 9 H 2.127817 4.301806 2.453909 0.000000 10 H 3.305626 2.526503 4.089877 4.719718 0.000000 11 H 3.328200 2.494857 4.175914 4.800323 1.764437 12 H 2.122488 4.209016 4.719086 4.089631 2.260340 13 H 2.142002 4.204983 4.800814 4.176082 2.876861 14 H 1.088613 5.014258 4.301824 2.490206 4.209468 15 C 3.997759 4.464327 3.356139 3.357059 5.791446 16 C 3.499995 3.299392 3.625238 4.055693 4.213556 17 C 2.902672 4.198833 4.054728 3.625420 4.560123 18 H 3.875226 4.369054 2.687977 2.689166 5.794824 19 H 4.028227 2.956516 4.008006 4.815468 3.858250 20 H 2.824554 4.825462 4.814248 4.007555 4.630647 21 H 5.023237 5.391617 4.332098 4.332878 6.809629 22 O 3.217944 4.843713 3.932755 3.121577 5.513916 23 O 4.121800 3.429430 3.121479 3.934087 5.012727 11 12 13 14 15 11 H 0.000000 12 H 2.877275 0.000000 13 H 2.284723 1.764454 0.000000 14 H 4.204520 2.526731 2.494629 0.000000 15 C 4.824495 5.792274 4.826261 4.466238 0.000000 16 C 2.822837 4.561271 3.324958 4.200695 2.288704 17 C 3.322632 4.214655 2.824652 3.301020 2.288710 18 H 5.140290 5.795417 5.141815 4.370933 1.097082 19 H 2.288500 4.631950 3.446498 4.827308 3.258800 20 H 3.443957 3.859277 2.289696 2.957544 3.258811 21 H 5.713971 6.810523 5.715777 5.393443 1.097648 22 O 4.518790 5.013670 3.886110 3.431164 1.457720 23 O 3.884666 5.514811 4.520943 4.845687 1.457718 16 17 18 19 20 16 C 0.000000 17 C 1.345495 0.000000 18 H 3.008541 3.008525 0.000000 19 H 1.067228 2.245713 3.912780 0.000000 20 H 2.245711 1.067228 3.912730 2.901719 0.000000 21 H 2.980026 2.980051 1.866944 3.882046 3.882115 22 O 2.261134 1.404322 2.083332 3.321900 2.064445 23 O 1.404328 2.261147 2.083330 2.064440 3.321911 21 22 23 21 H 0.000000 22 O 2.081726 0.000000 23 O 2.081731 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148816 0.9470957 0.8938686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6517686111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000335 0.000000 0.000210 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505561524416E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.04D-08 Max=8.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283205 0.000015018 0.000576995 2 6 0.001286746 -0.000016401 0.000579316 3 6 0.002825510 -0.000065983 0.001756606 4 6 0.001497796 -0.000005332 0.000729460 5 6 0.001493585 0.000006017 0.000725871 6 6 0.002818123 0.000065568 0.001751772 7 1 0.000380315 0.000006819 0.000251311 8 1 0.000091827 0.000001097 0.000037332 9 1 0.000091335 -0.000001229 0.000036992 10 1 0.000123973 -0.000004864 -0.000103596 11 1 -0.000034483 0.000017015 0.000120020 12 1 0.000123524 0.000005098 -0.000104125 13 1 -0.000035106 -0.000017033 0.000119578 14 1 0.000379150 -0.000006717 0.000250689 15 6 -0.000538744 0.000001543 0.000397858 16 6 -0.003162822 0.000001506 -0.002165222 17 6 -0.003162086 -0.000003121 -0.002164847 18 1 0.000147775 -0.000000240 -0.000033764 19 1 -0.000310335 0.000000886 -0.000224381 20 1 -0.000310375 -0.000001122 -0.000224469 21 1 -0.000068948 0.000000570 0.000232315 22 8 -0.002457157 -0.000014165 -0.001270517 23 8 -0.002462806 0.000015068 -0.001275193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162822 RMS 0.001060867 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67230 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681462 0.733005 1.457917 2 6 0 0.680312 -0.728992 1.459852 3 6 0 1.338310 -1.420294 0.516532 4 6 0 2.189256 -0.773540 -0.536779 5 6 0 2.190879 0.769863 -0.538493 6 6 0 1.340731 1.420766 0.512900 7 1 0 1.304673 -2.507597 0.474627 8 1 0 0.094614 -1.223422 2.231662 9 1 0 0.096386 1.230392 2.228298 10 1 0 3.232350 -1.133424 -0.399584 11 1 0 1.881895 -1.144380 -1.535454 12 1 0 3.234651 1.127859 -0.401483 13 1 0 1.884864 1.139118 -1.538166 14 1 0 1.308869 2.508006 0.468130 15 6 0 -2.407728 0.001501 0.349981 16 6 0 -0.895022 -0.674170 -1.229173 17 6 0 -0.894163 0.671292 -1.230861 18 1 0 -2.152522 0.002718 1.417035 19 1 0 -0.390865 -1.453224 -1.756269 20 1 0 -0.388940 1.448373 -1.759847 21 1 0 -3.476687 0.001832 0.100821 22 8 0 -1.792663 1.167412 -0.272481 23 8 0 -1.794077 -1.166749 -0.269479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440154 1.341907 0.000000 4 C 2.919235 2.503084 1.500621 0.000000 5 C 2.503069 2.919206 2.576186 1.543405 0.000000 6 C 1.341905 2.440149 2.841063 2.576198 1.500617 7 H 3.443364 2.126953 1.088630 2.193714 3.543094 8 H 2.184188 1.087747 2.127724 3.500597 4.005155 9 H 1.087747 2.184185 3.390967 4.005184 3.500589 10 H 3.666183 3.183389 2.123428 1.111928 2.174042 11 H 3.731741 3.253953 2.140621 1.108758 2.180305 12 H 3.183088 3.665667 3.306349 2.174046 1.111932 13 H 3.254169 3.732143 3.327325 2.180296 1.108756 14 H 2.126957 3.443363 3.928708 3.543087 2.193712 15 C 3.362398 3.361759 4.010243 4.745450 4.746257 16 C 3.418464 3.116975 2.931204 3.162602 3.476356 17 C 3.117039 3.417557 3.523073 3.475163 3.163316 18 H 2.926851 2.926120 3.875794 4.824003 4.824701 19 H 4.032429 3.466319 2.856004 2.933624 3.618079 20 H 3.465764 4.031213 4.049018 3.616613 2.933862 21 H 4.434696 4.434152 5.037803 5.754185 5.754989 22 O 3.050292 3.565519 4.137844 4.437660 4.012159 23 O 3.566687 3.050379 3.239436 4.011608 4.438773 6 7 8 9 10 6 C 0.000000 7 H 3.928714 0.000000 8 H 3.390970 2.490084 0.000000 9 H 2.127729 4.302079 2.453817 0.000000 10 H 3.306771 2.523596 4.095966 4.725216 0.000000 11 H 3.326948 2.496392 4.170346 4.795145 1.764667 12 H 2.123399 4.208197 4.724596 4.095726 2.261285 13 H 2.140625 4.205531 4.795643 4.170520 2.876897 14 H 1.088628 5.015609 4.302094 2.490101 4.208648 15 C 4.011459 4.482525 3.361975 3.362861 5.801757 16 C 3.524509 3.332123 3.641213 4.069932 4.234894 17 C 2.932092 4.224796 4.068990 3.641368 4.579970 18 H 3.877001 4.375159 2.686384 2.687549 5.795496 19 H 4.050601 2.993902 4.023940 4.828663 3.882081 20 H 2.856204 4.848804 4.827469 4.023476 4.650778 21 H 5.038918 5.412797 4.335427 4.336170 6.822784 22 O 3.240242 4.863882 3.943175 3.134703 5.528178 23 O 4.139368 3.457429 3.134656 3.944493 5.028220 11 12 13 14 15 11 H 0.000000 12 H 2.877310 0.000000 13 H 2.283502 1.764682 0.000000 14 H 4.205072 2.523820 2.496166 0.000000 15 C 4.823772 5.802571 4.825518 4.484376 0.000000 16 C 2.833050 4.581111 3.333355 4.226608 2.288785 17 C 3.331056 4.235968 2.834835 3.333682 2.288791 18 H 5.129284 5.796084 5.130800 4.376999 1.097149 19 H 2.304253 4.652075 3.456407 4.850607 3.258873 20 H 3.453898 3.883079 2.305421 2.994872 3.258883 21 H 5.718881 6.823658 5.720658 5.414551 1.097613 22 O 4.521268 5.029125 3.889340 3.459075 1.457777 23 O 3.887925 5.529083 4.523405 4.865816 1.457774 16 17 18 19 20 16 C 0.000000 17 C 1.345463 0.000000 18 H 3.006975 3.006961 0.000000 19 H 1.067207 2.245647 3.910635 0.000000 20 H 2.245645 1.067207 3.910591 2.901600 0.000000 21 H 2.981754 2.981775 1.867039 3.884362 3.884423 22 O 2.261071 1.404255 2.083380 3.321807 2.064373 23 O 1.404260 2.261083 2.083378 2.064369 3.321817 21 22 23 21 H 0.000000 22 O 2.081793 0.000000 23 O 2.081798 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104840 0.9391409 0.8877718 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1284049361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000358 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512008057692E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001276515 0.000010061 0.000587211 2 6 0.001279668 -0.000011325 0.000589228 3 6 0.002456965 -0.000043938 0.001495329 4 6 0.001400518 -0.000004229 0.000683789 5 6 0.001396849 0.000004854 0.000680763 6 6 0.002450384 0.000043602 0.001491106 7 1 0.000317735 0.000007035 0.000206875 8 1 0.000097165 0.000001015 0.000042515 9 1 0.000096730 -0.000001138 0.000042223 10 1 0.000114874 -0.000004112 -0.000073272 11 1 -0.000010083 0.000013670 0.000105343 12 1 0.000114474 0.000004344 -0.000073704 13 1 -0.000010604 -0.000013710 0.000104969 14 1 0.000316697 -0.000006937 0.000206321 15 6 -0.000500387 0.000001354 0.000348803 16 6 -0.002831284 0.000001032 -0.001895537 17 6 -0.002830526 -0.000002395 -0.001895150 18 1 0.000138491 -0.000000226 -0.000039980 19 1 -0.000279747 0.000001132 -0.000198681 20 1 -0.000279733 -0.000001337 -0.000198715 21 1 -0.000058154 0.000000511 0.000217495 22 8 -0.002325869 -0.000013121 -0.001211577 23 8 -0.002330678 0.000013858 -0.001215355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831284 RMS 0.000958222 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003780476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93013 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687851 0.733013 1.460944 2 6 0 0.686716 -0.729005 1.462888 3 6 0 1.349936 -1.420458 0.523507 4 6 0 2.196082 -0.773516 -0.533407 5 6 0 2.197688 0.769843 -0.535135 6 6 0 1.352325 1.420928 0.519855 7 1 0 1.322168 -2.508094 0.485850 8 1 0 0.100558 -1.223374 2.234394 9 1 0 0.102305 1.230338 2.231014 10 1 0 3.239776 -1.133848 -0.403138 11 1 0 1.881654 -1.143831 -1.530207 12 1 0 3.242056 1.128297 -0.405059 13 1 0 1.884595 1.138567 -1.532942 14 1 0 1.326307 2.508503 0.479320 15 6 0 -2.410178 0.001507 0.351622 16 6 0 -0.908583 -0.674161 -1.238214 17 6 0 -0.907719 0.671276 -1.239901 18 1 0 -2.144176 0.002707 1.416113 19 1 0 -0.406654 -1.453166 -1.767472 20 1 0 -0.404727 1.448304 -1.771052 21 1 0 -3.481528 0.001863 0.113155 22 8 0 -1.801229 1.167408 -0.276968 23 8 0 -1.802659 -1.166743 -0.273979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440201 1.341792 0.000000 4 C 2.919217 2.503070 1.500521 0.000000 5 C 2.503057 2.919191 2.576203 1.543361 0.000000 6 C 1.341790 2.440197 2.841389 2.576213 1.500518 7 H 3.443536 2.126867 1.088643 2.193484 3.543137 8 H 2.184168 1.087751 2.127657 3.500616 4.005141 9 H 1.087752 2.184165 3.391000 4.005166 3.500609 10 H 3.670462 3.188113 2.124219 1.111802 2.174260 11 H 3.727558 3.249396 2.139389 1.108877 2.179953 12 H 3.187817 3.669954 3.307341 2.174265 1.111807 13 H 3.249618 3.727966 3.326176 2.179944 1.108875 14 H 2.126870 3.443536 3.929280 3.543130 2.193482 15 C 3.370977 3.370358 4.023679 4.754111 4.754904 16 C 3.437178 3.137505 2.959988 3.185211 3.496911 17 C 3.137550 3.436288 3.547106 3.495732 3.185901 18 H 2.925018 2.924301 3.876978 4.820891 4.821581 19 H 4.049690 3.486415 2.887085 2.959574 3.639096 20 H 3.485852 4.048492 4.071073 3.637645 2.959791 21 H 4.442391 4.441869 5.053160 5.766672 5.767457 22 O 3.066685 3.579574 4.155437 4.451005 4.026915 23 O 3.580736 3.066808 3.261781 4.026396 4.452117 6 7 8 9 10 6 C 0.000000 7 H 3.929286 0.000000 8 H 3.391003 2.490029 0.000000 9 H 2.127661 4.302271 2.453715 0.000000 10 H 3.307759 2.521125 4.101131 4.729889 0.000000 11 H 3.325798 2.497744 4.165435 4.790568 1.764902 12 H 2.124190 4.207497 4.729279 4.100894 2.262147 13 H 2.139395 4.205946 4.791072 4.165614 2.876950 14 H 1.088641 5.016603 4.302284 2.490044 4.207946 15 C 4.024859 4.499614 3.368822 3.369675 5.812114 16 C 3.548508 3.363326 3.657733 4.084673 4.256471 17 C 2.960831 4.249590 4.083754 3.657861 4.600039 18 H 3.878163 4.380075 2.685459 2.686599 5.795547 19 H 4.072626 3.029713 4.040420 4.842325 3.906382 20 H 2.887254 4.871228 4.841154 4.039940 4.671306 21 H 5.054234 5.432705 4.339608 4.340315 6.836104 22 O 3.262530 4.883321 3.954690 3.149186 5.542872 23 O 4.156939 3.484410 3.149187 3.955992 5.044196 11 12 13 14 15 11 H 0.000000 12 H 2.877363 0.000000 13 H 2.282402 1.764915 0.000000 14 H 4.205491 2.521347 2.497520 0.000000 15 C 4.824200 5.812915 4.825926 4.501406 0.000000 16 C 2.844516 4.601174 3.342856 4.251353 2.288864 17 C 3.340583 4.257519 2.846270 3.364817 2.288868 18 H 5.118853 5.796129 5.120361 4.381877 1.097224 19 H 2.321279 4.672602 3.467262 4.872991 3.258948 20 H 3.464781 3.907348 2.322419 3.030622 3.258957 21 H 5.725117 6.836957 5.726866 5.434390 1.097568 22 O 4.525048 5.045064 3.894047 3.485970 1.457831 23 O 3.892659 5.543784 4.527171 4.885214 1.457829 16 17 18 19 20 16 C 0.000000 17 C 1.345438 0.000000 18 H 3.005045 3.005032 0.000000 19 H 1.067190 2.245585 3.908166 0.000000 20 H 2.245583 1.067190 3.908126 2.901473 0.000000 21 H 2.983832 2.983850 1.867140 3.886992 3.887046 22 O 2.261015 1.404189 2.083426 3.321724 2.064317 23 O 1.404194 2.261025 2.083425 2.064313 3.321733 21 22 23 21 H 0.000000 22 O 2.081849 0.000000 23 O 2.081853 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062195 0.9311272 0.8815776 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6014995698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000378 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517796506978E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.54D-08 Max=7.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253323 0.000006177 0.000589704 2 6 0.001256144 -0.000007310 0.000591467 3 6 0.002136187 -0.000028990 0.001271461 4 6 0.001303704 -0.000003138 0.000636952 5 6 0.001300544 0.000003702 0.000634436 6 6 0.002130311 0.000028711 0.001267753 7 1 0.000264594 0.000006186 0.000169221 8 1 0.000099888 0.000000952 0.000046146 9 1 0.000099501 -0.000001065 0.000045892 10 1 0.000106581 -0.000003456 -0.000048971 11 1 0.000008745 0.000010837 0.000091805 12 1 0.000106232 0.000003677 -0.000049309 13 1 0.000008322 -0.000010887 0.000091488 14 1 0.000263669 -0.000006095 0.000168724 15 6 -0.000469131 0.000001182 0.000298354 16 6 -0.002535592 0.000000764 -0.001662556 17 6 -0.002534825 -0.000001923 -0.001662165 18 1 0.000126912 -0.000000211 -0.000045223 19 1 -0.000251486 0.000001290 -0.000175477 20 1 -0.000251434 -0.000001466 -0.000175474 21 1 -0.000048297 0.000000451 0.000200615 22 8 -0.002184907 -0.000012888 -0.001140902 23 8 -0.002188983 0.000013501 -0.001143942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535592 RMS 0.000866056 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003869605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18798 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694796 0.733016 1.464283 2 6 0 0.693676 -0.729013 1.466237 3 6 0 1.361179 -1.420573 0.530111 4 6 0 2.203138 -0.773495 -0.529928 5 6 0 2.204727 0.769825 -0.531668 6 6 0 1.363536 1.421042 0.526440 7 1 0 1.338372 -2.508455 0.496056 8 1 0 0.107286 -1.223321 2.237611 9 1 0 0.109008 1.230277 2.234215 10 1 0 3.247310 -1.134229 -0.405677 11 1 0 1.882521 -1.143342 -1.525046 12 1 0 3.249570 1.128691 -0.407617 13 1 0 1.885437 1.138074 -1.527802 14 1 0 1.342453 2.508863 0.489492 15 6 0 -2.412744 0.001513 0.353160 16 6 0 -0.922094 -0.674155 -1.247044 17 6 0 -0.921226 0.671263 -1.248728 18 1 0 -2.135686 0.002696 1.414911 19 1 0 -0.422425 -1.453105 -1.778489 20 1 0 -0.420493 1.448232 -1.782069 21 1 0 -3.486428 0.001892 0.125683 22 8 0 -1.810140 1.167406 -0.281648 23 8 0 -1.811586 -1.166738 -0.278671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440222 1.341695 0.000000 4 C 2.919169 2.503024 1.500429 0.000000 5 C 2.503012 2.919146 2.576197 1.543322 0.000000 6 C 1.341694 2.440219 2.841618 2.576206 1.500426 7 H 3.443659 2.126805 1.088654 2.193296 3.543149 8 H 2.184137 1.087755 2.127607 3.500601 4.005096 9 H 1.087755 2.184135 3.391004 4.005118 3.500595 10 H 3.674054 3.192069 2.124896 1.111693 2.174459 11 H 3.723908 3.245427 2.138300 1.108983 2.179638 12 H 3.191777 3.673553 3.308187 2.174464 1.111697 13 H 3.245655 3.724323 3.325136 2.179630 1.108980 14 H 2.126807 3.443658 3.929690 3.543144 2.193294 15 C 3.380311 3.379713 4.036847 4.763072 4.763850 16 C 3.456263 3.158420 2.988102 3.207990 3.517648 17 C 3.158445 3.455390 3.570633 3.516483 3.208656 18 H 2.923599 2.922896 3.877709 4.817703 4.818386 19 H 4.067293 3.506884 2.917522 2.985692 3.660315 20 H 3.506310 4.066112 4.092747 3.658876 2.985887 21 H 4.450734 4.450233 5.068162 5.779465 5.780232 22 O 3.084101 3.594523 4.172990 4.464878 4.042244 23 O 3.595679 3.084257 3.284052 4.041754 4.465988 6 7 8 9 10 6 C 0.000000 7 H 3.929695 0.000000 8 H 3.391006 2.490011 0.000000 9 H 2.127610 4.302401 2.453601 0.000000 10 H 3.308603 2.519060 4.105442 4.733799 0.000000 11 H 3.324756 2.498897 4.161182 4.786591 1.765140 12 H 2.124867 4.206915 4.733196 4.105207 2.262922 13 H 2.138309 4.206240 4.787101 4.161367 2.877016 14 H 1.088652 5.017323 4.302412 2.490025 4.207365 15 C 4.037992 4.515666 3.376674 3.377494 5.822539 16 C 3.572002 3.393046 3.674783 4.099902 4.278258 17 C 2.988901 4.273250 4.099006 3.674884 4.620306 18 H 3.878871 4.383977 2.685307 2.686422 5.795152 19 H 4.094273 3.063939 4.057395 4.856413 3.931062 20 H 2.917656 4.892733 4.855263 4.056897 4.692157 21 H 5.069196 5.451396 4.344671 4.345342 6.849550 22 O 3.284746 4.902030 3.967211 3.164909 5.557940 23 O 4.174471 3.510362 3.164956 3.968495 5.060594 11 12 13 14 15 11 H 0.000000 12 H 2.877430 0.000000 13 H 2.281419 1.765152 0.000000 14 H 4.205786 2.519280 2.498674 0.000000 15 C 4.825728 5.823326 4.827437 4.517399 0.000000 16 C 2.857146 4.621436 3.353390 4.274965 2.288934 17 C 3.351140 4.279282 2.858873 3.394470 2.288938 18 H 5.109084 5.795728 5.110585 4.385741 1.097306 19 H 2.339436 4.693454 3.478976 4.894458 3.259020 20 H 3.476520 3.931996 2.340548 3.064785 3.259028 21 H 5.732545 6.850384 5.734270 5.453013 1.097516 22 O 4.530048 5.061426 3.900134 3.511838 1.457882 23 O 3.898771 5.558860 4.532159 4.903884 1.457880 16 17 18 19 20 16 C 0.000000 17 C 1.345419 0.000000 18 H 3.002822 3.002811 0.000000 19 H 1.067176 2.245526 3.905435 0.000000 20 H 2.245524 1.067177 3.905399 2.901340 0.000000 21 H 2.986173 2.986189 1.867248 3.889858 3.889907 22 O 2.260964 1.404126 2.083469 3.321650 2.064278 23 O 1.404130 2.260973 2.083468 2.064274 3.321658 21 22 23 21 H 0.000000 22 O 2.081894 0.000000 23 O 2.081897 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020799 0.9230785 0.8753049 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0720398465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523000372790E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001215443 0.000003280 0.000583855 2 6 0.001217982 -0.000004281 0.000585418 3 6 0.001859456 -0.000019060 0.001081980 4 6 0.001207646 -0.000002175 0.000589293 5 6 0.001204968 0.000002680 0.000587237 6 6 0.001854198 0.000018825 0.001078713 7 1 0.000220217 0.000004901 0.000137959 8 1 0.000100301 0.000000895 0.000048264 9 1 0.000099950 -0.000000996 0.000048042 10 1 0.000098758 -0.000002901 -0.000030181 11 1 0.000022521 0.000008485 0.000079645 12 1 0.000098462 0.000003104 -0.000030428 13 1 0.000022193 -0.000008538 0.000079375 14 1 0.000219391 -0.000004823 0.000137510 15 6 -0.000443967 0.000001023 0.000247765 16 6 -0.002271753 0.000000610 -0.001461012 17 6 -0.002270998 -0.000001599 -0.001460627 18 1 0.000113684 -0.000000195 -0.000049225 19 1 -0.000225658 0.000001377 -0.000154761 20 1 -0.000225582 -0.000001529 -0.000154736 21 1 -0.000039669 0.000000397 0.000182252 22 8 -0.002037047 -0.000013104 -0.001061951 23 8 -0.002040499 0.000013624 -0.001064385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271753 RMS 0.000782886 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004075587 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44583 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702248 0.733014 1.467917 2 6 0 0.701142 -0.729017 1.469880 3 6 0 1.372062 -1.420652 0.536371 4 6 0 2.210387 -0.773477 -0.526365 5 6 0 2.211961 0.769809 -0.528118 6 6 0 1.374388 1.421119 0.532681 7 1 0 1.353379 -2.508713 0.505313 8 1 0 0.114729 -1.223263 2.241279 9 1 0 0.116426 1.230212 2.237867 10 1 0 3.254940 -1.134567 -0.407306 11 1 0 1.884385 -1.142907 -1.519991 12 1 0 3.257182 1.129043 -0.409262 13 1 0 1.887280 1.137636 -1.522768 14 1 0 1.357403 2.509120 0.498717 15 6 0 -2.415455 0.001519 0.354554 16 6 0 -0.935549 -0.674150 -1.255677 17 6 0 -0.934677 0.671253 -1.257358 18 1 0 -2.127239 0.002685 1.413419 19 1 0 -0.438143 -1.453041 -1.789306 20 1 0 -0.436205 1.448158 -1.792885 21 1 0 -3.491378 0.001921 0.138209 22 8 0 -1.819333 1.167402 -0.286471 23 8 0 -1.820794 -1.166733 -0.283504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440226 1.341614 0.000000 4 C 2.919103 2.502957 1.500345 0.000000 5 C 2.502946 2.919083 2.576177 1.543288 0.000000 6 C 1.341613 2.440223 2.841774 2.576185 1.500342 7 H 3.443744 2.126763 1.088665 2.193141 3.543142 8 H 2.184099 1.087757 2.127571 3.500564 4.005031 9 H 1.087758 2.184096 3.390986 4.005050 3.500558 10 H 3.677031 3.195338 2.125466 1.111599 2.174638 11 H 3.720769 3.242020 2.137345 1.109076 2.179359 12 H 3.195047 3.676534 3.308904 2.174644 1.111603 13 H 3.242254 3.721190 3.324205 2.179350 1.109073 14 H 2.126765 3.443743 3.929980 3.543137 2.193139 15 C 3.390388 3.389811 4.049804 4.772322 4.773087 16 C 3.475694 3.179690 3.015587 3.230894 3.538528 17 C 3.179695 3.474837 3.593685 3.537375 3.231538 18 H 2.922729 2.922040 3.878171 4.814582 4.815257 19 H 4.085196 3.527672 2.947315 3.011900 3.681672 20 H 3.527085 4.084028 4.114041 3.680243 3.012072 21 H 4.459722 4.459243 5.082843 5.792498 5.793248 22 O 3.102409 3.610259 4.190477 4.479197 4.058054 23 O 3.611406 3.102598 3.306206 4.057592 4.480306 6 7 8 9 10 6 C 0.000000 7 H 3.929984 0.000000 8 H 3.390988 2.490023 0.000000 9 H 2.127574 4.302483 2.453478 0.000000 10 H 3.309318 2.517358 4.108990 4.737024 0.000000 11 H 3.323822 2.499850 4.157558 4.783186 1.765378 12 H 2.125436 4.206446 4.736425 4.108756 2.263612 13 H 2.137356 4.206426 4.783704 4.157748 2.877091 14 H 1.088663 5.017839 4.302493 2.490035 4.206897 15 C 4.050914 4.530795 3.385507 3.386292 5.833053 16 C 3.595022 3.421388 3.692331 4.115591 4.300223 17 C 3.016342 4.295858 4.114718 3.692405 4.640740 18 H 3.879310 4.387081 2.686023 2.687111 5.794501 19 H 4.115542 3.096655 4.074810 4.870884 3.956035 20 H 2.947411 4.913365 4.869753 4.074293 4.713263 21 H 5.083838 5.468978 4.350631 4.351265 6.863090 22 O 3.306847 4.920046 3.980628 3.181728 5.573322 23 O 4.191935 3.535324 3.181820 3.981894 5.077346 11 12 13 14 15 11 H 0.000000 12 H 2.877508 0.000000 13 H 2.280546 1.765389 0.000000 14 H 4.205972 2.517578 2.499628 0.000000 15 C 4.828276 5.833827 4.829972 4.532472 0.000000 16 C 2.870822 4.641865 3.364858 4.297527 2.288994 17 C 3.362627 4.301223 2.872525 3.422745 2.288997 18 H 5.100040 5.795070 5.101537 4.388807 1.097391 19 H 2.358569 4.714563 3.491453 4.915054 3.259086 20 H 3.489015 3.956937 2.359655 3.097435 3.259094 21 H 5.741000 6.863905 5.742705 5.470529 1.097459 22 O 4.536147 5.078145 3.907467 3.536718 1.457929 23 O 3.906125 5.574248 4.538249 4.921859 1.457928 16 17 18 19 20 16 C 0.000000 17 C 1.345405 0.000000 18 H 3.000384 3.000374 0.000000 19 H 1.067166 2.245471 3.902516 0.000000 20 H 2.245469 1.067167 3.902484 2.901202 0.000000 21 H 2.988688 2.988701 1.867361 3.892875 3.892918 22 O 2.260918 1.404066 2.083507 3.321584 2.064255 23 O 1.404071 2.260926 2.083506 2.064251 3.321592 21 22 23 21 H 0.000000 22 O 2.081930 0.000000 23 O 2.081933 2.334138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980581 0.9150165 0.8689719 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5409711220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000409 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527682472759E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.13D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165152 0.000001252 0.000569823 2 6 0.001167457 -0.000002124 0.000571224 3 6 0.001622367 -0.000012578 0.000923283 4 6 0.001112863 -0.000001409 0.000541363 5 6 0.001110642 0.000001859 0.000539722 6 6 0.001617654 0.000012377 0.000920391 7 1 0.000183711 0.000003598 0.000112494 8 1 0.000098740 0.000000841 0.000048984 9 1 0.000098418 -0.000000931 0.000048785 10 1 0.000091200 -0.000002419 -0.000016244 11 1 0.000031888 0.000006586 0.000068963 12 1 0.000090954 0.000002599 -0.000016407 13 1 0.000031648 -0.000006633 0.000068732 14 1 0.000182972 -0.000003532 0.000112088 15 6 -0.000423674 0.000000881 0.000198403 16 6 -0.002036034 0.000000504 -0.001286232 17 6 -0.002035308 -0.000001354 -0.001285869 18 1 0.000099476 -0.000000180 -0.000051822 19 1 -0.000202243 0.000001409 -0.000136405 20 1 -0.000202153 -0.000001539 -0.000136367 21 1 -0.000032442 0.000000346 0.000163031 22 8 -0.001885184 -0.000013455 -0.000977995 23 8 -0.001888105 0.000013903 -0.000979943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036034 RMS 0.000707434 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004366332 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70369 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710150 0.733010 1.471817 2 6 0 0.709060 -0.729019 1.473790 3 6 0 1.382624 -1.420705 0.542324 4 6 0 2.217794 -0.773460 -0.522744 5 6 0 2.219353 0.769796 -0.524506 6 6 0 1.384919 1.421171 0.538615 7 1 0 1.367324 -2.508897 0.513725 8 1 0 0.122808 -1.223200 2.245354 9 1 0 0.124478 1.230142 2.241926 10 1 0 3.262653 -1.134865 -0.408157 11 1 0 1.887110 -1.142523 -1.515051 12 1 0 3.264876 1.129356 -0.410123 13 1 0 1.889990 1.137248 -1.517846 14 1 0 1.371290 2.509304 0.507096 15 6 0 -2.418341 0.001525 0.355767 16 6 0 -0.948948 -0.674148 -1.264129 17 6 0 -0.948072 0.671245 -1.265808 18 1 0 -2.119019 0.002675 1.411637 19 1 0 -0.453790 -1.452976 -1.799921 20 1 0 -0.451844 1.448083 -1.803498 21 1 0 -3.496377 0.001950 0.150543 22 8 0 -1.828748 1.167397 -0.291389 23 8 0 -1.830223 -1.166726 -0.288432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440218 1.341546 0.000000 4 C 2.919027 2.502879 1.500268 0.000000 5 C 2.502869 2.919010 2.576147 1.543258 0.000000 6 C 1.341545 2.440215 2.841879 2.576154 1.500266 7 H 3.443803 2.126735 1.088676 2.193014 3.543121 8 H 2.184053 1.087759 2.127547 3.500515 4.004955 9 H 1.087759 2.184051 3.390954 4.004972 3.500510 10 H 3.679474 3.198011 2.125941 1.111519 2.174798 11 H 3.718096 3.239129 2.136512 1.109158 2.179112 12 H 3.197720 3.678978 3.309507 2.174804 1.111523 13 H 3.239370 3.718526 3.323379 2.179103 1.109155 14 H 2.126737 3.443803 3.930182 3.543117 2.193012 15 C 3.401190 3.400632 4.062619 4.781854 4.782607 16 C 3.495440 3.201280 3.042507 3.253885 3.559516 17 C 3.201266 3.494598 3.616316 3.558373 3.254508 18 H 2.922534 2.921860 3.878558 4.811669 4.812338 19 H 4.103360 3.548734 2.976503 3.038138 3.703119 20 H 3.548133 4.102204 4.134985 3.701696 3.038287 21 H 4.469349 4.468891 5.097263 5.805715 5.806449 22 O 3.121473 3.626668 4.207881 4.493880 4.074256 23 O 3.627805 3.121693 3.328220 4.073819 4.494988 6 7 8 9 10 6 C 0.000000 7 H 3.930186 0.000000 8 H 3.390956 2.490056 0.000000 9 H 2.127550 4.302529 2.453345 0.000000 10 H 3.309922 2.515969 4.111879 4.739656 0.000000 11 H 3.322991 2.500617 4.154506 4.780302 1.765614 12 H 2.125911 4.206077 4.739058 4.111644 2.264223 13 H 2.136526 4.206523 4.780829 4.154703 2.877171 14 H 1.088674 5.018207 4.302538 2.490067 4.206531 15 C 4.063694 4.545154 3.395280 3.396031 5.843685 16 C 3.617621 3.448505 3.710335 4.131705 4.322329 17 C 3.043218 4.317534 4.130855 3.710381 4.661309 18 H 3.879675 4.389627 2.687682 2.688742 5.793793 19 H 4.136463 3.128000 4.092617 4.885698 3.981224 20 H 2.976561 4.933213 4.884586 4.092078 4.734563 21 H 5.098219 5.485603 4.357490 4.358088 6.876698 22 O 3.328808 4.937431 3.994821 3.199488 5.588954 23 O 4.209317 3.559380 3.199623 3.996066 5.094382 11 12 13 14 15 11 H 0.000000 12 H 2.877593 0.000000 13 H 2.279775 1.765623 0.000000 14 H 4.206066 2.516190 2.500395 0.000000 15 C 4.831740 5.844445 4.833426 4.546774 0.000000 16 C 2.885405 4.662431 3.377144 4.319156 2.289041 17 C 3.374927 4.323307 2.887088 3.449795 2.289044 18 H 5.091763 5.794354 5.093258 4.391314 1.097477 19 H 2.378517 4.735869 3.504587 4.934866 3.259145 20 H 3.502163 3.982096 2.379580 3.128714 3.259151 21 H 5.750300 6.877494 5.751989 5.487088 1.097396 22 O 4.543202 5.095150 3.915881 3.560694 1.457974 23 O 3.914555 5.589886 4.545299 4.939205 1.457973 16 17 18 19 20 16 C 0.000000 17 C 1.345395 0.000000 18 H 2.997812 2.997802 0.000000 19 H 1.067159 2.245419 3.899488 0.000000 20 H 2.245417 1.067160 3.899458 2.901062 0.000000 21 H 2.991287 2.991299 1.867478 3.895953 3.895993 22 O 2.260876 1.404012 2.083539 3.321526 2.064249 23 O 1.404016 2.260883 2.083539 2.064245 3.321533 21 22 23 21 H 0.000000 22 O 2.081960 0.000000 23 O 2.081963 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941479 0.9069597 0.8625942 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0091203795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000420 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531896156518E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.95D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104979 -0.000000053 0.000548418 2 6 0.001107092 -0.000000701 0.000549694 3 6 0.001420093 -0.000008397 0.000791358 4 6 0.001020047 -0.000000859 0.000493836 5 6 0.001018253 0.000001256 0.000492567 6 6 0.001415859 0.000008222 0.000788789 7 1 0.000154046 0.000002495 0.000092096 8 1 0.000095560 0.000000787 0.000048486 9 1 0.000095261 -0.000000867 0.000048305 10 1 0.000083813 -0.000002002 -0.000006410 11 1 0.000037558 0.000005092 0.000059741 12 1 0.000083616 0.000002156 -0.000006492 13 1 0.000037404 -0.000005126 0.000059542 14 1 0.000153381 -0.000002441 0.000091726 15 6 -0.000406938 0.000000756 0.000151556 16 6 -0.001824967 0.000000425 -0.001134148 17 6 -0.001824287 -0.000001163 -0.001133821 18 1 0.000084943 -0.000000165 -0.000052972 19 1 -0.000181140 0.000001404 -0.000120223 20 1 -0.000181044 -0.000001517 -0.000120180 21 1 -0.000026669 0.000000299 0.000143595 22 8 -0.001732193 -0.000013691 -0.000891949 23 8 -0.001734666 0.000014088 -0.000893514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824967 RMS 0.000638648 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004689010 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96155 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718444 0.733004 1.475953 2 6 0 0.717370 -0.729018 1.477935 3 6 0 1.392916 -1.420739 0.548016 4 6 0 2.225323 -0.773446 -0.519087 5 6 0 2.226870 0.769784 -0.520857 6 6 0 1.395180 1.421204 0.544288 7 1 0 1.380369 -2.509028 0.521415 8 1 0 0.131438 -1.223133 2.249786 9 1 0 0.133081 1.230068 2.246342 10 1 0 3.270430 -1.135129 -0.408370 11 1 0 1.890549 -1.142184 -1.510225 12 1 0 3.272637 1.129632 -0.410341 13 1 0 1.893420 1.136906 -1.513037 14 1 0 1.384278 2.509434 0.514753 15 6 0 -2.421430 0.001531 0.356768 16 6 0 -0.962297 -0.674148 -1.272419 17 6 0 -0.961415 0.671239 -1.274096 18 1 0 -2.111193 0.002664 1.409572 19 1 0 -0.469363 -1.452910 -1.810345 20 1 0 -0.467408 1.448007 -1.813919 21 1 0 -3.501431 0.001977 0.162511 22 8 0 -1.838328 1.167389 -0.296359 23 8 0 -1.839816 -1.166716 -0.293410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440203 1.341488 0.000000 4 C 2.918948 2.502797 1.500199 0.000000 5 C 2.502789 2.918933 2.576113 1.543231 0.000000 6 C 1.341488 2.440200 2.841946 2.576119 1.500197 7 H 3.443844 2.126719 1.088687 2.192907 3.543093 8 H 2.184003 1.087760 2.127534 3.500462 4.004875 9 H 1.087760 2.184001 3.390911 4.004889 3.500458 10 H 3.681471 3.200186 2.126336 1.111451 2.174941 11 H 3.715833 3.236689 2.135787 1.109232 2.178894 12 H 3.199893 3.680972 3.310013 2.174948 1.111455 13 H 3.236938 3.716273 3.322648 2.178885 1.109229 14 H 2.126721 3.443844 3.930323 3.543089 2.192905 15 C 3.412688 3.412152 4.075373 4.791662 4.792404 16 C 3.515468 3.223156 3.068943 3.276933 3.580582 17 C 3.223121 3.514642 3.638590 3.579448 3.277536 18 H 2.923123 2.922464 3.879064 4.809100 4.809763 19 H 4.121754 3.570033 3.005159 3.064368 3.724623 20 H 3.569416 4.120611 4.155628 3.723203 3.064495 21 H 4.479607 4.479171 5.111494 5.819069 5.819790 22 O 3.141157 3.643634 4.225200 4.508847 4.090761 23 O 3.644760 3.141407 3.350087 4.090348 4.509955 6 7 8 9 10 6 C 0.000000 7 H 3.930327 0.000000 8 H 3.390913 2.490105 0.000000 9 H 2.127537 4.302551 2.453204 0.000000 10 H 3.310433 2.514842 4.114221 4.741795 0.000000 11 H 3.322254 2.501221 4.151953 4.777873 1.765843 12 H 2.126306 4.205793 4.741193 4.113983 2.264764 13 H 2.135803 4.206550 4.778411 4.152157 2.877254 14 H 1.088685 5.018469 4.302558 2.490115 4.206254 15 C 4.076414 4.558914 3.405944 3.406659 5.854460 16 C 3.639865 3.474581 3.728749 4.148201 4.344544 17 C 3.069610 4.338423 4.147375 3.728766 4.681982 18 H 3.880158 4.391859 2.690340 2.691370 5.793216 19 H 4.157084 3.158164 4.110769 4.900818 4.006566 20 H 3.005177 4.952393 4.899725 4.110207 4.756006 21 H 5.112412 5.501448 4.365243 4.365804 6.890357 22 O 3.350624 4.954272 4.009667 3.218030 5.604779 23 O 4.226614 3.582643 3.218209 4.010890 5.111636 11 12 13 14 15 11 H 0.000000 12 H 2.877683 0.000000 13 H 2.279094 1.765852 0.000000 14 H 4.206086 2.515065 2.500998 0.000000 15 C 4.836002 5.855209 4.837683 4.560477 0.000000 16 C 2.900748 4.683104 3.390123 4.339999 2.289074 17 C 3.387914 4.345502 2.902416 3.475804 2.289076 18 H 5.084273 5.793769 5.085772 4.393508 1.097564 19 H 2.399127 4.757320 3.518278 4.954012 3.259193 20 H 3.515862 4.007409 2.400171 3.158810 3.259199 21 H 5.760261 6.891137 5.761940 5.502869 1.097332 22 O 4.551057 5.112375 3.925198 3.583877 1.458015 23 O 3.923884 5.605717 4.553154 4.956005 1.458014 16 17 18 19 20 16 C 0.000000 17 C 1.345388 0.000000 18 H 2.995182 2.995172 0.000000 19 H 1.067154 2.245370 3.896430 0.000000 20 H 2.245368 1.067155 3.896401 2.900920 0.000000 21 H 2.993889 2.993900 1.867599 3.899012 3.899049 22 O 2.260836 1.403962 2.083565 3.321473 2.064257 23 O 1.403966 2.260843 2.083565 2.064253 3.321480 21 22 23 21 H 0.000000 22 O 2.081985 0.000000 23 O 2.081988 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903442 0.8989229 0.8561852 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4771597470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535686857795E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037548 -0.000000802 0.000520941 2 6 0.001039499 0.000000157 0.000522116 3 6 0.001247626 -0.000005713 0.000682060 4 6 0.000929979 -0.000000504 0.000447406 5 6 0.000928587 0.000000853 0.000446474 6 6 0.001243811 0.000005561 0.000679768 7 1 0.000130132 0.000001667 0.000075964 8 1 0.000091127 0.000000734 0.000046992 9 1 0.000090843 -0.000000803 0.000046820 10 1 0.000076591 -0.000001646 0.000000109 11 1 0.000040273 0.000003943 0.000051866 12 1 0.000076443 0.000001769 0.000000099 13 1 0.000040197 -0.000003959 0.000051695 14 1 0.000129531 -0.000001623 0.000075625 15 6 -0.000392400 0.000000643 0.000108414 16 6 -0.001635491 0.000000351 -0.001001266 17 6 -0.001634863 -0.000000991 -0.001000976 18 1 0.000070668 -0.000000147 -0.000052745 19 1 -0.000162175 0.000001378 -0.000105980 20 1 -0.000162083 -0.000001473 -0.000105938 21 1 -0.000022268 0.000000255 0.000124535 22 8 -0.001580734 -0.000013675 -0.000806361 23 8 -0.001582840 0.000014024 -0.000807617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635491 RMS 0.000575701 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004993927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21942 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727075 0.732997 1.480291 2 6 0 0.726016 -0.729016 1.482283 3 6 0 1.402993 -1.420760 0.553493 4 6 0 2.232943 -0.773432 -0.515413 5 6 0 2.234480 0.769774 -0.517190 6 6 0 1.405225 1.421225 0.549747 7 1 0 1.392684 -2.509123 0.528514 8 1 0 0.140537 -1.223063 2.254522 9 1 0 0.142152 1.229992 2.251060 10 1 0 3.278257 -1.135364 -0.408089 11 1 0 1.894556 -1.141883 -1.505504 12 1 0 3.280449 1.129877 -0.410057 13 1 0 1.897424 1.136605 -1.508333 14 1 0 1.396534 2.509528 0.521818 15 6 0 -2.424751 0.001536 0.357530 16 6 0 -0.975602 -0.674148 -1.280568 17 6 0 -0.974715 0.671234 -1.282242 18 1 0 -2.103910 0.002653 1.407241 19 1 0 -0.484869 -1.452844 -1.820596 20 1 0 -0.482905 1.447932 -1.824166 21 1 0 -3.506555 0.002003 0.173964 22 8 0 -1.848021 1.167378 -0.301344 23 8 0 -1.849521 -1.166703 -0.298402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440183 1.341439 0.000000 4 C 2.918870 2.502717 1.500137 0.000000 5 C 2.502709 2.918857 2.576077 1.543208 0.000000 6 C 1.341439 2.440181 2.841988 2.576082 1.500135 7 H 3.443872 2.126712 1.088698 2.192815 3.543061 8 H 2.183949 1.087760 2.127529 3.500410 4.004795 9 H 1.087760 2.183947 3.390861 4.004808 3.500406 10 H 3.683108 3.201961 2.126665 1.111393 2.175068 11 H 3.713915 3.234628 2.135153 1.109298 2.178702 12 H 3.201664 3.682603 3.310441 2.175076 1.111397 13 H 3.234886 3.714367 3.322003 2.178693 1.109295 14 H 2.126713 3.443872 3.930421 3.543057 2.192814 15 C 3.424855 3.424340 4.088148 4.801741 4.802474 16 C 3.535747 3.245282 3.094983 3.300012 3.601705 17 C 3.245226 3.534938 3.660582 3.600577 3.300598 18 H 2.924588 2.923945 3.879866 4.806995 4.807654 19 H 4.140357 3.591542 3.033373 3.090567 3.746165 20 H 3.590908 4.139226 4.176035 3.744746 3.090673 21 H 4.490486 4.490072 5.125618 5.832527 5.833236 22 O 3.161333 3.661052 4.242440 4.524029 4.107492 23 O 3.662165 3.161613 3.371812 4.107100 4.525138 6 7 8 9 10 6 C 0.000000 7 H 3.930425 0.000000 8 H 3.390863 2.490165 0.000000 9 H 2.127531 4.302554 2.453058 0.000000 10 H 3.310867 2.513926 4.116123 4.743536 0.000000 11 H 3.321599 2.501690 4.149816 4.775823 1.766066 12 H 2.126634 4.205579 4.742927 4.115881 2.265243 13 H 2.135172 4.206523 4.776375 4.150028 2.877338 14 H 1.088696 5.018656 4.302561 2.490174 4.206048 15 C 4.089154 4.572248 3.417444 3.418121 5.865408 16 C 3.661827 3.499812 3.747523 4.165035 4.366835 17 C 3.095607 4.358679 4.164235 3.747509 4.702734 18 H 3.880937 4.394013 2.694032 2.695030 5.792946 19 H 4.177469 3.187357 4.129227 4.916212 4.032008 20 H 3.033350 4.971037 4.915139 4.128639 4.777554 21 H 5.126499 5.516702 4.373876 4.374397 6.904061 22 O 3.372300 4.970663 4.025050 3.237202 5.620742 23 O 4.243831 3.605243 3.237426 4.026247 5.129047 11 12 13 14 15 11 H 0.000000 12 H 2.877776 0.000000 13 H 2.278491 1.766073 0.000000 14 H 4.206050 2.514152 2.501463 0.000000 15 C 4.840942 5.866145 4.842626 4.573755 0.000000 16 C 2.916707 4.703857 3.403672 4.360208 2.289093 17 C 3.401464 4.367778 2.918367 3.500968 2.289095 18 H 5.077576 5.793490 5.079084 4.395624 1.097649 19 H 2.420257 4.778880 3.532432 4.972622 3.259232 20 H 3.530015 4.032827 2.421289 3.187933 3.259237 21 H 5.770710 6.904825 5.772385 5.518058 1.097267 22 O 4.559559 5.129759 3.935242 3.606397 1.458054 23 O 3.933933 5.621685 4.561662 4.972354 1.458053 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.992567 2.992558 0.000000 19 H 1.067153 2.245324 3.893417 0.000000 20 H 2.245322 1.067154 3.893389 2.900778 0.000000 21 H 2.996425 2.996435 1.867722 3.901977 3.902012 22 O 2.260800 1.403917 2.083585 3.321426 2.064277 23 O 1.403921 2.260806 2.083585 2.064274 3.321432 21 22 23 21 H 0.000000 22 O 2.082007 0.000000 23 O 2.082009 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866422 0.8909176 0.8497554 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9456113784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539093701142E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965370 -0.000001160 0.000488913 2 6 0.000967192 0.000000611 0.000490016 3 6 0.001100109 -0.000003981 0.000591372 4 6 0.000843450 -0.000000309 0.000402738 5 6 0.000842436 0.000000612 0.000402105 6 6 0.001096665 0.000003854 0.000589318 7 1 0.000110902 0.000001097 0.000063293 8 1 0.000085785 0.000000680 0.000044735 9 1 0.000085512 -0.000000738 0.000044571 10 1 0.000069579 -0.000001346 0.000004071 11 1 0.000040743 0.000003077 0.000045174 12 1 0.000069478 0.000001437 0.000004131 13 1 0.000040743 -0.000003071 0.000045024 14 1 0.000110356 -0.000001061 0.000062982 15 6 -0.000378814 0.000000543 0.000069891 16 6 -0.001464888 0.000000274 -0.000884623 17 6 -0.001464318 -0.000000832 -0.000884368 18 1 0.000057152 -0.000000131 -0.000051310 19 1 -0.000145150 0.000001336 -0.000093433 20 1 -0.000145062 -0.000001419 -0.000093395 21 1 -0.000019067 0.000000217 0.000106381 22 8 -0.001433188 -0.000013338 -0.000723287 23 8 -0.001434984 0.000013648 -0.000724297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464888 RMS 0.000517958 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005246845 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47730 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735988 0.732990 1.484798 2 6 0 0.734946 -0.729013 1.486801 3 6 0 1.412909 -1.420773 0.558802 4 6 0 2.240627 -0.773420 -0.511739 5 6 0 2.242156 0.769765 -0.513521 6 6 0 1.415109 1.421236 0.555037 7 1 0 1.404432 -2.509191 0.535147 8 1 0 0.150029 -1.222990 2.259509 9 1 0 0.151614 1.229912 2.256028 10 1 0 3.286117 -1.135574 -0.407444 11 1 0 1.898995 -1.141614 -1.500879 12 1 0 3.288299 1.130095 -0.409402 13 1 0 1.901868 1.136338 -1.503722 14 1 0 1.408223 2.509596 0.528416 15 6 0 -2.428326 0.001541 0.358038 16 6 0 -0.988874 -0.674150 -1.288594 17 6 0 -0.987982 0.671231 -1.290266 18 1 0 -2.097290 0.002643 1.404664 19 1 0 -0.500323 -1.452778 -1.830694 20 1 0 -0.498348 1.447857 -1.834261 21 1 0 -3.511764 0.002028 0.184781 22 8 0 -1.857783 1.167365 -0.306312 23 8 0 -1.859296 -1.166688 -0.303377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440161 1.341397 0.000000 4 C 2.918796 2.502640 1.500081 0.000000 5 C 2.502634 2.918785 2.576041 1.543187 0.000000 6 C 1.341397 2.440159 2.842013 2.576045 1.500079 7 H 3.443892 2.126709 1.088708 2.192736 3.543027 8 H 2.183892 1.087759 2.127531 3.500362 4.004718 9 H 1.087760 2.183890 3.390807 4.004729 3.500358 10 H 3.684463 3.203425 2.126942 1.111342 2.175183 11 H 3.712276 3.232875 2.134595 1.109359 2.178533 12 H 3.203120 3.683948 3.310806 2.175192 1.111347 13 H 3.233144 3.712743 3.321430 2.178523 1.109355 14 H 2.126711 3.443892 3.930489 3.543023 2.192735 15 C 3.437657 3.437165 4.101020 4.812089 4.812815 16 C 3.556247 3.267626 3.120717 3.323106 3.622869 17 C 3.267547 3.555455 3.682364 3.621745 3.323677 18 H 2.926994 2.926368 3.881120 4.805456 4.806111 19 H 4.159151 3.613239 3.061237 3.116725 3.767736 20 H 3.612586 4.158032 4.196271 3.766314 3.116813 21 H 4.501972 4.501580 5.139714 5.846064 5.846764 22 O 3.181888 3.678824 4.259613 4.539363 4.124382 23 O 3.679924 3.182198 3.393410 4.124008 4.540475 6 7 8 9 10 6 C 0.000000 7 H 3.930492 0.000000 8 H 3.390809 2.490234 0.000000 9 H 2.127533 4.302544 2.452906 0.000000 10 H 3.311241 2.513174 4.117685 4.744968 0.000000 11 H 3.321014 2.502051 4.148014 4.774079 1.766280 12 H 2.126910 4.205416 4.744347 4.117435 2.265670 13 H 2.134617 4.206460 4.774649 4.148237 2.877421 14 H 1.088707 5.018793 4.302550 2.490242 4.205898 15 C 4.101992 4.585322 3.429721 3.430357 5.876551 16 C 3.683579 3.524389 3.766611 4.182166 4.389178 17 C 3.121297 4.378454 4.181393 3.766564 4.723541 18 H 3.882167 4.396298 2.698774 2.699737 5.793130 19 H 4.197684 3.215790 4.147954 4.931851 4.057510 20 H 3.061172 4.989278 4.930798 4.147339 4.799177 21 H 5.140557 5.531543 4.383366 4.383846 6.917808 22 O 3.393847 4.986699 4.040860 3.256866 5.636796 23 O 4.260980 3.627307 3.257137 4.042030 5.146559 11 12 13 14 15 11 H 0.000000 12 H 2.877872 0.000000 13 H 2.277955 1.766286 0.000000 14 H 4.205975 2.513406 2.501821 0.000000 15 C 4.846450 5.877278 4.848143 4.586772 0.000000 16 C 2.933150 4.724667 3.417679 4.379935 2.289100 17 C 3.415464 4.390108 2.934811 3.525477 2.289101 18 H 5.071666 5.793665 5.073188 4.397869 1.097730 19 H 2.441787 4.800516 3.546963 4.990827 3.259262 20 H 3.544539 4.058311 2.442813 3.216294 3.259267 21 H 5.781494 6.918558 5.783175 5.532835 1.097204 22 O 4.568562 5.147250 3.945850 3.628382 1.458090 23 O 3.944539 5.637746 4.570679 4.988348 1.458089 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.990029 2.990020 0.000000 19 H 1.067153 2.245281 3.890514 0.000000 20 H 2.245280 1.067155 3.890488 2.900637 0.000000 21 H 2.998837 2.998846 1.867847 3.904789 3.904821 22 O 2.260765 1.403876 2.083598 3.321384 2.064308 23 O 1.403880 2.260771 2.083598 2.064305 3.321390 21 22 23 21 H 0.000000 22 O 2.082027 0.000000 23 O 2.082029 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830376 0.8829525 0.8433136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4148786310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542150933167E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890762 -0.000001266 0.000453918 2 6 0.000892475 0.000000803 0.000454963 3 6 0.000973058 -0.000002857 0.000515607 4 6 0.000761167 -0.000000228 0.000360389 5 6 0.000760512 0.000000490 0.000360035 6 6 0.000969931 0.000002748 0.000513750 7 1 0.000095370 0.000000733 0.000053337 8 1 0.000079854 0.000000624 0.000041947 9 1 0.000079588 -0.000000674 0.000041787 10 1 0.000062843 -0.000001095 0.000006174 11 1 0.000039624 0.000002435 0.000039483 12 1 0.000062786 0.000001153 0.000006299 13 1 0.000039695 -0.000002403 0.000039352 14 1 0.000094869 -0.000000702 0.000053048 15 6 -0.000365094 0.000000457 0.000036632 16 6 -0.001310821 0.000000194 -0.000781732 17 6 -0.001310307 -0.000000684 -0.000781514 18 1 0.000044784 -0.000000116 -0.000048900 19 1 -0.000129850 0.000001291 -0.000082357 20 1 -0.000129767 -0.000001362 -0.000082321 21 1 -0.000016833 0.000000183 0.000089552 22 8 -0.001291556 -0.000012698 -0.000644316 23 8 -0.001293091 0.000012974 -0.000645133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310821 RMS 0.000464935 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005431822 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73518 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745138 0.732981 1.489445 2 6 0 0.744114 -0.729009 1.491458 3 6 0 1.422711 -1.420780 0.563984 4 6 0 2.248354 -0.773410 -0.508079 5 6 0 2.249878 0.769757 -0.509863 6 6 0 1.424880 1.421242 0.560200 7 1 0 1.415759 -2.509242 0.541425 8 1 0 0.159845 -1.222916 2.264701 9 1 0 0.161396 1.229831 2.261200 10 1 0 3.294000 -1.135764 -0.406550 11 1 0 1.903747 -1.141371 -1.496335 12 1 0 3.296173 1.130289 -0.408488 13 1 0 1.906636 1.136100 -1.499191 14 1 0 1.419490 2.509646 0.534659 15 6 0 -2.432170 0.001546 0.358282 16 6 0 -1.002122 -0.674153 -1.296515 17 6 0 -1.001225 0.671228 -1.298185 18 1 0 -2.091421 0.002633 1.401867 19 1 0 -0.515739 -1.452714 -1.840663 20 1 0 -0.513754 1.447783 -1.844226 21 1 0 -3.517077 0.002051 0.194877 22 8 0 -1.867579 1.167350 -0.311241 23 8 0 -1.869103 -1.166671 -0.308311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 2.918728 2.502570 1.500031 0.000000 5 C 2.502564 2.918717 2.576005 1.543169 0.000000 6 C 1.341360 2.440136 2.842025 2.576009 1.500029 7 H 3.443906 2.126711 1.088719 2.192667 3.542993 8 H 2.183832 1.087758 2.127539 3.500319 4.004646 9 H 1.087759 2.183831 3.390751 4.004656 3.500316 10 H 3.685608 3.204654 2.127179 1.111298 2.175288 11 H 3.710857 3.231362 2.134099 1.109415 2.178382 12 H 3.204338 3.685077 3.311120 2.175296 1.111303 13 H 3.231645 3.711344 3.320920 2.178372 1.109411 14 H 2.126712 3.443906 3.930536 3.542989 2.192666 15 C 3.451059 3.450590 4.114053 4.822700 4.823421 16 C 3.576942 3.290158 3.146224 3.346203 3.644064 17 C 3.290056 3.576168 3.704003 3.642939 3.346763 18 H 2.930383 2.929775 3.882947 4.804559 4.805213 19 H 4.178120 3.635107 3.088840 3.142840 3.789333 20 H 3.634434 4.177014 4.216399 3.787905 3.142913 21 H 4.514049 4.513681 5.153852 5.859665 5.860358 22 O 3.202723 3.696869 4.276733 4.554799 4.141374 23 O 3.697953 3.203063 3.414895 4.141016 4.555917 6 7 8 9 10 6 C 0.000000 7 H 3.930539 0.000000 8 H 3.390753 2.490308 0.000000 9 H 2.127541 4.302525 2.452750 0.000000 10 H 3.311570 2.512546 4.118993 4.746171 0.000000 11 H 3.320488 2.502333 4.146473 4.772574 1.766484 12 H 2.127145 4.205292 4.745531 4.118734 2.266055 13 H 2.134124 4.206376 4.773166 4.146708 2.877501 14 H 1.088717 5.018894 4.302530 2.490315 4.205791 15 C 4.114990 4.598277 3.442714 3.443307 5.887908 16 C 3.705187 3.548482 3.785970 4.199555 4.411551 17 C 3.146760 4.397882 4.198812 3.785887 4.744385 18 H 3.883971 4.398886 2.704561 2.705486 5.793883 19 H 4.217792 3.243653 4.166921 4.947710 4.083044 20 H 3.088733 5.007235 4.946681 4.166276 4.820852 21 H 5.154658 5.546131 4.393685 4.394121 6.931602 22 O 3.415283 5.002468 4.057006 3.276903 5.652903 23 O 4.278075 3.648954 3.277222 4.058144 5.164129 11 12 13 14 15 11 H 0.000000 12 H 2.877969 0.000000 13 H 2.277475 1.766489 0.000000 14 H 4.205873 2.512786 2.502096 0.000000 15 C 4.852426 5.888626 4.854137 4.599669 0.000000 16 C 2.949966 4.745519 3.432050 4.399315 2.289095 17 C 3.429817 4.412474 2.951637 3.549500 2.289096 18 H 5.066527 5.794408 5.068071 4.400416 1.097808 19 H 2.463617 4.822210 3.561806 5.008748 3.259284 20 H 3.559362 4.083833 2.464646 3.244083 3.259289 21 H 5.792491 6.932341 5.794186 5.547357 1.097144 22 O 4.577941 5.164801 3.956880 3.649948 1.458123 23 O 3.955558 5.653860 4.580082 5.004073 1.458122 16 17 18 19 20 16 C 0.000000 17 C 1.345382 0.000000 18 H 2.987621 2.987612 0.000000 19 H 1.067157 2.245242 3.887777 0.000000 20 H 2.245240 1.067158 3.887752 2.900500 0.000000 21 H 3.001083 3.001090 1.867972 3.907402 3.907433 22 O 2.260733 1.403839 2.083605 3.321346 2.064347 23 O 1.403843 2.260738 2.083605 2.064344 3.321351 21 22 23 21 H 0.000000 22 O 2.082047 0.000000 23 O 2.082049 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795266 0.8750344 0.8368668 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8852861365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544889055819E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.36D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815716 -0.000001221 0.000417391 2 6 0.000817347 0.000000833 0.000418401 3 6 0.000862541 -0.000002110 0.000451574 4 6 0.000683704 -0.000000223 0.000320793 5 6 0.000683386 0.000000446 0.000320693 6 6 0.000859688 0.000002022 0.000449887 7 1 0.000082679 0.000000512 0.000045440 8 1 0.000073609 0.000000567 0.000038834 9 1 0.000073347 -0.000000608 0.000038676 10 1 0.000056442 -0.000000888 0.000007011 11 1 0.000037474 0.000001961 0.000034621 12 1 0.000056429 0.000000914 0.000007200 13 1 0.000037615 -0.000001903 0.000034503 14 1 0.000082217 -0.000000485 0.000045171 15 6 -0.000350389 0.000000383 0.000008971 16 6 -0.001171300 0.000000113 -0.000690540 17 6 -0.001170837 -0.000000545 -0.000690351 18 1 0.000033829 -0.000000102 -0.000045778 19 1 -0.000116070 0.000001246 -0.000072539 20 1 -0.000115993 -0.000001307 -0.000072508 21 1 -0.000015305 0.000000153 0.000074352 22 8 -0.001157403 -0.000011821 -0.000570569 23 8 -0.001158723 0.000012062 -0.000571233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171300 RMS 0.000416253 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005546637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99306 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754483 0.732973 1.494204 2 6 0 0.753478 -0.729005 1.496229 3 6 0 1.432441 -1.420782 0.569073 4 6 0 2.256106 -0.773400 -0.504440 5 6 0 2.257628 0.769751 -0.506224 6 6 0 1.434578 1.421243 0.565269 7 1 0 1.426786 -2.509281 0.547443 8 1 0 0.169926 -1.222839 2.270057 9 1 0 0.171441 1.229749 2.266532 10 1 0 3.301894 -1.135939 -0.405497 11 1 0 1.908720 -1.141150 -1.491861 12 1 0 3.304064 1.130464 -0.407403 13 1 0 1.911635 1.135888 -1.494729 14 1 0 1.430452 2.509684 0.540638 15 6 0 -2.436291 0.001550 0.358260 16 6 0 -1.015355 -0.674156 -1.304345 17 6 0 -1.014453 0.671227 -1.306013 18 1 0 -2.086356 0.002624 1.398878 19 1 0 -0.531133 -1.452652 -1.850521 20 1 0 -0.529137 1.447712 -1.854080 21 1 0 -3.522508 0.002074 0.204201 22 8 0 -1.877380 1.167334 -0.316113 23 8 0 -1.878914 -1.166653 -0.313189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341330 0.000000 4 C 2.918666 2.502507 1.499986 0.000000 5 C 2.502501 2.918656 2.575972 1.543152 0.000000 6 C 1.341329 2.440113 2.842029 2.575975 1.499985 7 H 3.443916 2.126715 1.088728 2.192604 3.542959 8 H 2.183771 1.087757 2.127551 3.500283 4.004579 9 H 1.087757 2.183770 3.390694 4.004588 3.500280 10 H 3.686597 3.205710 2.127387 1.111259 2.175383 11 H 3.709607 3.230035 2.133655 1.109467 2.178247 12 H 3.205381 3.686045 3.311395 2.175392 1.111264 13 H 3.230334 3.710119 3.320461 2.178236 1.109463 14 H 2.126716 3.443915 3.930569 3.542956 2.192604 15 C 3.465023 3.464579 4.127294 4.833569 4.834288 16 C 3.597807 3.312853 3.171570 3.369297 3.665281 17 C 3.312727 3.597053 3.725552 3.664154 3.369849 18 H 2.934768 2.934181 3.885434 4.804354 4.805008 19 H 4.197255 3.657133 3.116259 3.168914 3.810957 20 H 3.656438 4.196161 4.236474 3.809520 3.168976 21 H 4.526695 4.526353 5.168091 5.873322 5.874011 22 O 3.223758 3.715118 4.293811 4.570298 4.158426 23 O 3.716185 3.224131 3.436283 4.158079 4.571423 6 7 8 9 10 6 C 0.000000 7 H 3.930572 0.000000 8 H 3.390696 2.490387 0.000000 9 H 2.127553 4.302499 2.452591 0.000000 10 H 3.311863 2.512010 4.120117 4.747205 0.000000 11 H 3.320009 2.502559 4.145130 4.771249 1.766678 12 H 2.127351 4.205193 4.746541 4.119844 2.266405 13 H 2.133683 4.206281 4.771871 4.145379 2.877576 14 H 1.088727 5.018971 4.302504 2.490392 4.205714 15 C 4.128196 4.611228 3.456366 3.456912 5.899489 16 C 3.726705 3.572234 3.805562 4.217168 4.433939 17 C 3.172061 4.417078 4.216458 3.805440 4.765252 18 H 3.886433 4.401906 2.711370 2.712251 5.795286 19 H 4.237845 3.271107 4.186103 4.963769 4.108588 20 H 3.116108 5.025011 4.962765 4.185423 4.842566 21 H 5.168859 5.560596 4.404798 4.405185 6.945449 22 O 3.436621 5.018041 4.073410 3.297214 5.669033 23 O 4.295128 3.670284 3.297585 4.074513 5.181721 11 12 13 14 15 11 H 0.000000 12 H 2.878067 0.000000 13 H 2.277042 1.766682 0.000000 14 H 4.205756 2.512260 2.502313 0.000000 15 C 4.858789 5.900200 4.860530 4.612559 0.000000 16 C 2.967062 4.766398 3.446706 4.418459 2.289082 17 C 3.444443 4.434860 2.968756 3.573179 2.289082 18 H 5.062136 5.795801 5.063712 4.403393 1.097880 19 H 2.485669 4.843946 3.576904 5.026486 3.259301 20 H 3.574430 4.109374 2.486712 3.271461 3.259305 21 H 5.803604 6.946179 5.805325 5.561755 1.097088 22 O 4.587595 5.182379 3.968218 3.671196 1.458154 23 O 3.966874 5.669999 4.589771 5.019600 1.458153 16 17 18 19 20 16 C 0.000000 17 C 1.345384 0.000000 18 H 2.985380 2.985372 0.000000 19 H 1.067162 2.245205 3.885247 0.000000 20 H 2.245204 1.067163 3.885222 2.900366 0.000000 21 H 3.003134 3.003140 1.868097 3.909786 3.909815 22 O 2.260702 1.403805 2.083607 3.321312 2.064392 23 O 1.403809 2.260707 2.083606 2.064388 3.321317 21 22 23 21 H 0.000000 22 O 2.082067 0.000000 23 O 2.082070 2.333989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761057 0.8671688 0.8304214 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3571156560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547335637170E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741853 -0.000001100 0.000380558 2 6 0.000743425 0.000000778 0.000381546 3 6 0.000765298 -0.000001604 0.000396657 4 6 0.000611444 -0.000000262 0.000284227 5 6 0.000611454 0.000000450 0.000284368 6 6 0.000762681 0.000001535 0.000395111 7 1 0.000072126 0.000000385 0.000039068 8 1 0.000067276 0.000000508 0.000035566 9 1 0.000067012 -0.000000541 0.000035407 10 1 0.000050425 -0.000000716 0.000007058 11 1 0.000034741 0.000001612 0.000030433 12 1 0.000050457 0.000000709 0.000007310 13 1 0.000034951 -0.000001526 0.000030325 14 1 0.000071694 -0.000000360 0.000038813 15 6 -0.000334130 0.000000318 -0.000013061 16 6 -0.001044657 0.000000034 -0.000609364 17 6 -0.001044236 -0.000000419 -0.000609198 18 1 0.000024432 -0.000000089 -0.000042212 19 1 -0.000103623 0.000001206 -0.000063803 20 1 -0.000103551 -0.000001258 -0.000063774 21 1 -0.000014228 0.000000129 0.000060959 22 8 -0.001031853 -0.000010792 -0.000502725 23 8 -0.001032993 0.000011003 -0.000503268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044657 RMS 0.000371600 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005601624 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25095 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763990 0.732965 1.499053 2 6 0 0.763006 -0.729001 1.501091 3 6 0 1.442128 -1.420782 0.574093 4 6 0 2.263872 -0.773391 -0.500830 5 6 0 2.265397 0.769745 -0.502610 6 6 0 1.444230 1.421242 0.570269 7 1 0 1.437603 -2.509310 0.553271 8 1 0 0.180225 -1.222762 2.275543 9 1 0 0.181697 1.229666 2.271992 10 1 0 3.309792 -1.136103 -0.404350 11 1 0 1.913841 -1.140946 -1.487445 12 1 0 3.311964 1.130622 -0.406211 13 1 0 1.916799 1.135698 -1.490323 14 1 0 1.441203 2.509713 0.546426 15 6 0 -2.440690 0.001554 0.357980 16 6 0 -1.028581 -0.674160 -1.312099 17 6 0 -1.027673 0.671226 -1.313764 18 1 0 -2.082116 0.002615 1.395725 19 1 0 -0.546517 -1.452592 -1.860285 20 1 0 -0.544510 1.447643 -1.863840 21 1 0 -3.528068 0.002095 0.212734 22 8 0 -1.887165 1.167318 -0.320918 23 8 0 -1.888710 -1.166635 -0.317999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918610 2.502450 1.499946 0.000000 5 C 2.502444 2.918601 2.575940 1.543138 0.000000 6 C 1.341302 2.440090 2.842028 2.575943 1.499945 7 H 3.443923 2.126722 1.088737 2.192548 3.542927 8 H 2.183710 1.087755 2.127568 3.500253 4.004518 9 H 1.087755 2.183708 3.390637 4.004526 3.500250 10 H 3.687474 3.206643 2.127573 1.111223 2.175470 11 H 3.708486 3.228849 2.133251 1.109517 2.178125 12 H 3.206295 3.686894 3.311638 2.175481 1.111228 13 H 3.229168 3.709029 3.320047 2.178114 1.109513 14 H 2.126723 3.443923 3.930592 3.542923 2.192547 15 C 3.479509 3.479092 4.140774 4.844688 4.845408 16 C 3.618824 3.335690 3.196805 3.392381 3.686519 17 C 3.335537 3.618090 3.747054 3.685384 3.392932 18 H 2.940138 2.939573 3.888628 4.804865 4.805521 19 H 4.216543 3.679305 3.143551 3.194952 3.832613 20 H 3.678585 4.215464 4.256537 3.831162 3.195007 21 H 4.539885 4.539569 5.182471 5.887030 5.887719 22 O 3.244932 3.733517 4.310857 4.585829 4.175505 23 O 3.734565 3.245337 3.457585 4.175165 4.586965 6 7 8 9 10 6 C 0.000000 7 H 3.930595 0.000000 8 H 3.390638 2.490468 0.000000 9 H 2.127569 4.302469 2.452431 0.000000 10 H 3.312132 2.511540 4.121108 4.748120 0.000000 11 H 3.319568 2.502748 4.143936 4.770062 1.766860 12 H 2.127534 4.205110 4.747422 4.120819 2.266727 13 H 2.133283 4.206185 4.770720 4.144203 2.877646 14 H 1.088736 5.019030 4.302474 2.490473 4.205660 15 C 4.141640 4.624255 3.470618 3.471110 5.911299 16 C 3.748175 3.595753 3.825356 4.234977 4.456330 17 C 3.197251 4.436126 4.234305 3.825190 4.786133 18 H 3.889602 4.405442 2.719157 2.719990 5.797381 19 H 4.257886 3.298278 4.205478 4.980011 4.134130 20 H 3.143354 5.042685 4.979035 4.204758 4.864308 21 H 5.183200 5.575034 4.416661 4.416993 6.959355 22 O 3.457873 5.033476 4.090011 3.317719 5.685162 23 O 4.312148 3.691374 3.318147 4.091075 5.199309 11 12 13 14 15 11 H 0.000000 12 H 2.878165 0.000000 13 H 2.276648 1.766864 0.000000 14 H 4.205631 2.511804 2.502489 0.000000 15 C 4.865475 5.912005 4.867259 4.625523 0.000000 16 C 2.984373 4.787296 3.461591 4.437454 2.289062 17 C 3.459283 4.457258 2.986105 3.596622 2.289063 18 H 5.058466 5.797886 5.060086 4.406884 1.097948 19 H 2.507887 4.865717 3.592220 5.044120 3.259314 20 H 3.589701 4.134922 2.508958 3.298550 3.259318 21 H 5.814768 6.960079 5.816531 5.576123 1.097036 22 O 4.597446 5.199958 3.979780 3.692200 1.458183 23 O 3.978399 5.686139 4.599672 5.034986 1.458183 16 17 18 19 20 16 C 0.000000 17 C 1.345387 0.000000 18 H 2.983332 2.983325 0.000000 19 H 1.067169 2.245172 3.882949 0.000000 20 H 2.245170 1.067170 3.882924 2.900237 0.000000 21 H 3.004975 3.004981 1.868220 3.911926 3.911954 22 O 2.260674 1.403772 2.083604 3.321282 2.064439 23 O 1.403776 2.260678 2.083603 2.064436 3.321287 21 22 23 21 H 0.000000 22 O 2.082089 0.000000 23 O 2.082091 2.333955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727720 0.8593607 0.8239829 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8306300379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549515850966E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670403 -0.000000947 0.000344358 2 6 0.000671936 0.000000685 0.000345336 3 6 0.000678768 -0.000001251 0.000348833 4 6 0.000544588 -0.000000324 0.000250815 5 6 0.000544920 0.000000477 0.000251189 6 6 0.000676337 0.000001197 0.000347396 7 1 0.000063164 0.000000314 0.000033803 8 1 0.000061028 0.000000450 0.000032276 9 1 0.000060762 -0.000000477 0.000032113 10 1 0.000044824 -0.000000574 0.000006669 11 1 0.000031760 0.000001353 0.000026792 12 1 0.000044902 0.000000536 0.000006987 13 1 0.000032040 -0.000001235 0.000026690 14 1 0.000062757 -0.000000287 0.000033561 15 6 -0.000316050 0.000000268 -0.000029703 16 6 -0.000929506 -0.000000039 -0.000536839 17 6 -0.000929130 -0.000000301 -0.000536686 18 1 0.000016630 -0.000000077 -0.000038445 19 1 -0.000092348 0.000001171 -0.000055998 20 1 -0.000092282 -0.000001216 -0.000055972 21 1 -0.000013380 0.000000106 0.000049431 22 8 -0.000915559 -0.000009715 -0.000441077 23 8 -0.000916562 0.000009886 -0.000441528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929506 RMS 0.000330701 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005615151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50883 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773632 0.732957 1.503973 2 6 0 0.772671 -0.728996 1.506027 3 6 0 1.451790 -1.420779 0.579063 4 6 0 2.271645 -0.773384 -0.497249 5 6 0 2.273177 0.769740 -0.499022 6 6 0 1.453858 1.421240 0.575218 7 1 0 1.448274 -2.509334 0.558959 8 1 0 0.190701 -1.222684 2.281132 9 1 0 0.192125 1.229583 2.277549 10 1 0 3.317690 -1.136258 -0.403155 11 1 0 1.919066 -1.140755 -1.483079 12 1 0 3.319870 1.130764 -0.404953 13 1 0 1.922085 1.135529 -1.485965 14 1 0 1.451803 2.509736 0.552070 15 6 0 -2.445357 0.001558 0.357456 16 6 0 -1.041803 -0.674165 -1.319784 17 6 0 -1.040890 0.671225 -1.321448 18 1 0 -2.078690 0.002606 1.392434 19 1 0 -0.561901 -1.452535 -1.869967 20 1 0 -0.559883 1.447576 -1.873518 21 1 0 -3.533763 0.002115 0.220489 22 8 0 -1.896920 1.167302 -0.325652 23 8 0 -1.898476 -1.166618 -0.322737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918560 2.502400 1.499910 0.000000 5 C 2.502394 2.918552 2.575911 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575914 1.499909 7 H 3.443929 2.126729 1.088746 2.192496 3.542896 8 H 2.183647 1.087753 2.127587 3.500229 4.004462 9 H 1.087753 2.183647 3.390580 4.004470 3.500226 10 H 3.688270 3.207485 2.127742 1.111189 2.175551 11 H 3.707465 3.227773 2.132883 1.109565 2.178015 12 H 3.207114 3.687652 3.311855 2.175563 1.111195 13 H 3.228116 3.708047 3.319673 2.178003 1.109560 14 H 2.126730 3.443928 3.930609 3.542893 2.192496 15 C 3.494473 3.494085 4.154505 4.856044 4.856770 16 C 3.639973 3.358650 3.221966 3.415457 3.707776 17 C 3.358468 3.639263 3.768538 3.706627 3.416010 18 H 2.946454 2.945913 3.892542 4.806087 4.806750 19 H 4.235977 3.701611 3.170759 3.220961 3.854305 20 H 3.700863 4.234913 4.276616 3.852834 3.221013 21 H 4.553583 4.553296 5.197013 5.900789 5.901483 22 O 3.266195 3.752028 4.327879 4.601374 4.192591 23 O 3.753054 3.266637 3.478811 4.192254 4.602526 6 7 8 9 10 6 C 0.000000 7 H 3.930611 0.000000 8 H 3.390581 2.490550 0.000000 9 H 2.127589 4.302436 2.452269 0.000000 10 H 3.312382 2.511119 4.122006 4.748951 0.000000 11 H 3.319159 2.502913 4.142855 4.768977 1.767032 12 H 2.127701 4.205034 4.748207 4.121695 2.267024 13 H 2.132918 4.206095 4.769683 4.143144 2.877708 14 H 1.088745 5.019076 4.302441 2.490554 4.205623 15 C 4.155333 4.637407 3.485413 3.485845 5.923332 16 C 3.769626 3.619117 3.845327 4.252957 4.478718 17 C 3.222364 4.455090 4.252328 3.845110 4.807023 18 H 3.893489 4.409535 2.727866 2.728644 5.800178 19 H 4.277943 3.325254 4.225029 4.996419 4.159663 20 H 3.170513 5.060314 4.995476 4.224263 4.886075 21 H 5.197703 5.589511 4.429223 4.429494 6.973323 22 O 3.479046 5.048813 4.106765 3.338359 5.701276 23 O 4.329142 3.712278 3.338853 4.107783 5.216874 11 12 13 14 15 11 H 0.000000 12 H 2.878264 0.000000 13 H 2.276287 1.767035 0.000000 14 H 4.205502 2.511400 2.502638 0.000000 15 C 4.872436 5.924037 4.874283 4.638609 0.000000 16 C 3.001852 4.808210 3.476670 4.456359 2.289039 17 C 3.474296 4.479661 3.003641 3.619905 2.289039 18 H 5.055482 5.800671 5.057162 4.410929 1.098011 19 H 2.530235 4.887520 3.607731 5.061706 3.259326 20 H 3.605147 4.160473 2.531350 3.325438 3.259329 21 H 5.825946 6.974046 5.827769 5.590526 1.096990 22 O 4.607441 5.217521 3.991507 3.713014 1.458211 23 O 3.990074 5.702268 4.609735 5.050271 1.458210 16 17 18 19 20 16 C 0.000000 17 C 1.345392 0.000000 18 H 2.981490 2.981482 0.000000 19 H 1.067177 2.245142 3.880895 0.000000 20 H 2.245140 1.067179 3.880871 2.900115 0.000000 21 H 3.006603 3.006609 1.868340 3.913819 3.913846 22 O 2.260647 1.403741 2.083597 3.321255 2.064488 23 O 1.403745 2.260651 2.083597 2.064485 3.321259 21 22 23 21 H 0.000000 22 O 2.082111 0.000000 23 O 2.082114 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695229 0.8516142 0.8175566 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3060836349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551452824570E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.00D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602204 -0.000000788 0.000309451 2 6 0.000603726 0.000000576 0.000310443 3 6 0.000601034 -0.000000992 0.000306603 4 6 0.000483152 -0.000000392 0.000220551 5 6 0.000483810 0.000000513 0.000221159 6 6 0.000598753 0.000000959 0.000305257 7 1 0.000055393 0.000000274 0.000029343 8 1 0.000054988 0.000000392 0.000029055 9 1 0.000054712 -0.000000411 0.000028886 10 1 0.000039652 -0.000000456 0.000006085 11 1 0.000028756 0.000001159 0.000023598 12 1 0.000039781 0.000000385 0.000006472 13 1 0.000029109 -0.000001007 0.000023495 14 1 0.000055003 -0.000000248 0.000029107 15 6 -0.000296143 0.000000215 -0.000041416 16 6 -0.000824717 -0.000000102 -0.000471863 17 6 -0.000824368 -0.000000208 -0.000471726 18 1 0.000010361 -0.000000066 -0.000034676 19 1 -0.000082114 0.000001143 -0.000049005 20 1 -0.000082052 -0.000001181 -0.000048981 21 1 -0.000012589 0.000000089 0.000039721 22 8 -0.000808781 -0.000008658 -0.000385588 23 8 -0.000809671 0.000008803 -0.000385971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824717 RMS 0.000293306 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005611083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76672 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783385 0.732949 1.508950 2 6 0 0.782450 -0.728992 1.511020 3 6 0 1.461440 -1.420776 0.583993 4 6 0 2.279420 -0.773376 -0.493697 5 6 0 2.280966 0.769736 -0.495458 6 6 0 1.463470 1.421236 0.580125 7 1 0 1.458842 -2.509353 0.564540 8 1 0 0.201324 -1.222606 2.286803 9 1 0 0.202692 1.229500 2.283182 10 1 0 3.325585 -1.136407 -0.401935 11 1 0 1.924366 -1.140573 -1.478755 12 1 0 3.327782 1.130891 -0.403647 13 1 0 1.927470 1.135378 -1.481647 14 1 0 1.462293 2.509755 0.557602 15 6 0 -2.450278 0.001561 0.356704 16 6 0 -1.055026 -0.674170 -1.327411 17 6 0 -1.054107 0.671225 -1.329072 18 1 0 -2.076039 0.002597 1.389030 19 1 0 -0.577292 -1.452482 -1.879578 20 1 0 -0.575261 1.447513 -1.883124 21 1 0 -3.539593 0.002134 0.227507 22 8 0 -1.906638 1.167288 -0.330313 23 8 0 -1.908204 -1.166602 -0.327403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 2.918516 2.502355 1.499878 0.000000 5 C 2.502350 2.918508 2.575884 1.543114 0.000000 6 C 1.341257 2.440048 2.842015 2.575887 1.499877 7 H 3.443933 2.126738 1.088754 2.192448 3.542867 8 H 2.183585 1.087750 2.127610 3.500210 4.004411 9 H 1.087751 2.183585 3.390524 4.004419 3.500207 10 H 3.689004 3.208258 2.127899 1.111158 2.175627 11 H 3.706522 3.226783 2.132544 1.109610 2.177915 12 H 3.207856 3.688337 3.312049 2.175640 1.111164 13 H 3.227158 3.707156 3.319334 2.177902 1.109605 14 H 2.126739 3.443933 3.930620 3.542863 2.192448 15 C 3.509868 3.509513 4.168482 4.867623 4.868362 16 C 3.661240 3.381717 3.247074 3.438524 3.729055 17 C 3.381502 3.660556 3.790022 3.727885 3.439088 18 H 2.953659 2.953145 3.897157 4.807996 4.808669 19 H 4.255547 3.724043 3.197909 3.246946 3.876039 20 H 3.723263 4.254500 4.296732 3.874540 3.247004 21 H 4.567748 4.567495 5.211726 5.914598 5.915302 22 O 3.287516 3.770620 4.344880 4.616920 4.209673 23 O 3.771623 3.287997 3.499965 4.209332 4.618094 6 7 8 9 10 6 C 0.000000 7 H 3.930622 0.000000 8 H 3.390525 2.490634 0.000000 9 H 2.127611 4.302401 2.452109 0.000000 10 H 3.312619 2.510734 4.122832 4.749718 0.000000 11 H 3.318776 2.503063 4.141862 4.767974 1.767193 12 H 2.127854 4.204961 4.748916 4.122494 2.267300 13 H 2.132584 4.206014 4.768740 4.142180 2.877761 14 H 1.088752 5.019114 4.302405 2.490637 4.205599 15 C 4.169271 4.650710 3.500694 3.501057 5.935579 16 C 3.791074 3.642376 3.865454 4.271088 4.501102 17 C 3.247421 4.474008 4.270509 3.865177 4.827920 18 H 3.898076 4.414188 2.737426 2.738140 5.803656 19 H 4.298035 3.352094 4.244740 5.012981 4.185186 20 H 3.197610 5.077935 5.012077 4.243919 4.907867 21 H 5.212373 5.604062 4.442426 4.442626 6.987355 22 O 3.500145 5.064079 4.123638 3.359092 5.717367 23 O 4.346114 3.733034 3.359661 4.124602 5.234407 11 12 13 14 15 11 H 0.000000 12 H 2.878365 0.000000 13 H 2.275955 1.767195 0.000000 14 H 4.205372 2.511038 2.502766 0.000000 15 C 4.879641 5.936286 4.881573 4.651839 0.000000 16 C 3.019472 4.829140 3.491924 4.475215 2.289014 17 C 3.489458 4.502072 3.021343 3.643075 2.289014 18 H 5.053145 5.804138 5.054905 4.415530 1.098068 19 H 2.552693 4.909358 3.623424 5.079279 3.259337 20 H 3.620752 4.186030 2.553874 3.352182 3.259340 21 H 5.837119 6.988082 5.839026 5.604996 1.096950 22 O 4.617546 5.235060 4.003370 3.733672 1.458237 23 O 4.001860 5.718377 4.619933 5.065480 1.458236 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 2.979854 2.979847 0.000000 19 H 1.067187 2.245115 3.879085 0.000000 20 H 2.245114 1.067189 3.879061 2.899998 0.000000 21 H 3.008027 3.008033 1.868456 3.915475 3.915501 22 O 2.260622 1.403712 2.083589 3.321231 2.064537 23 O 1.403715 2.260626 2.083588 2.064534 3.321236 21 22 23 21 H 0.000000 22 O 2.082135 0.000000 23 O 2.082138 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663559 0.8439330 0.8111474 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7837235308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553167872640E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.89D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537784 -0.000000630 0.000276263 2 6 0.000539325 0.000000466 0.000277285 3 6 0.000530722 -0.000000797 0.000268932 4 6 0.000427008 -0.000000455 0.000193317 5 6 0.000428008 0.000000544 0.000194170 6 6 0.000528546 0.000000780 0.000267646 7 1 0.000048544 0.000000251 0.000025484 8 1 0.000049232 0.000000337 0.000025962 9 1 0.000048941 -0.000000349 0.000025785 10 1 0.000034912 -0.000000360 0.000005452 11 1 0.000025865 0.000001012 0.000020770 12 1 0.000035098 0.000000257 0.000005915 13 1 0.000026298 -0.000000823 0.000020663 14 1 0.000048163 -0.000000222 0.000025251 15 6 -0.000274647 0.000000176 -0.000048818 16 6 -0.000729355 -0.000000159 -0.000413560 17 6 -0.000729027 -0.000000126 -0.000413431 18 1 0.000005494 -0.000000058 -0.000031054 19 1 -0.000072816 0.000001120 -0.000042728 20 1 -0.000072756 -0.000001152 -0.000042706 21 1 -0.000011738 0.000000074 0.000031699 22 8 -0.000711400 -0.000007695 -0.000335976 23 8 -0.000712202 0.000007811 -0.000336317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729355 RMS 0.000259173 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005615919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02461 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793229 0.732942 1.513970 2 6 0 0.792324 -0.728987 1.516060 3 6 0 1.471083 -1.420772 0.588890 4 6 0 2.287198 -0.773370 -0.490173 5 6 0 2.288767 0.769732 -0.491915 6 6 0 1.473073 1.421232 0.584996 7 1 0 1.469328 -2.509368 0.570034 8 1 0 0.212069 -1.222528 2.292536 9 1 0 0.213370 1.229418 2.288870 10 1 0 3.333476 -1.136552 -0.400700 11 1 0 1.929729 -1.140399 -1.474468 12 1 0 3.335702 1.131003 -0.402295 13 1 0 1.932950 1.135246 -1.477364 14 1 0 1.472692 2.509770 0.563039 15 6 0 -2.455431 0.001565 0.355749 16 6 0 -1.068253 -0.674176 -1.334984 17 6 0 -1.067327 0.671225 -1.336643 18 1 0 -2.074107 0.002588 1.385534 19 1 0 -0.592695 -1.452432 -1.889127 20 1 0 -0.590650 1.447454 -1.892667 21 1 0 -3.545551 0.002153 0.233843 22 8 0 -1.916314 1.167274 -0.334904 23 8 0 -1.917892 -1.166587 -0.331999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 2.918477 2.502316 1.499850 0.000000 5 C 2.502311 2.918470 2.575860 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575862 1.499848 7 H 3.443937 2.126747 1.088761 2.192404 3.542839 8 H 2.183524 1.087747 2.127634 3.500196 4.004365 9 H 1.087748 2.183524 3.390469 4.004373 3.500193 10 H 3.689692 3.208977 2.128045 1.111128 2.175697 11 H 3.705644 3.225865 2.132232 1.109654 2.177825 12 H 3.208535 3.688959 3.312220 2.175711 1.111135 13 H 3.226282 3.706344 3.319029 2.177809 1.109648 14 H 2.126748 3.443937 3.930627 3.542835 2.192405 15 C 3.525646 3.525329 4.182692 4.879409 4.880167 16 C 3.682612 3.404880 3.272144 3.461588 3.750363 17 C 3.404625 3.681958 3.811516 3.749161 3.462173 18 H 2.961676 2.961194 3.902431 4.810547 4.811236 19 H 4.275244 3.746592 3.225020 3.272917 3.897825 20 H 3.745774 4.274218 4.316895 3.896287 3.272989 21 H 4.582334 4.582118 5.226604 5.928456 5.929179 22 O 3.308868 3.789275 4.361862 4.632464 4.226749 23 O 3.790250 3.309394 3.521051 4.226396 4.633669 6 7 8 9 10 6 C 0.000000 7 H 3.930630 0.000000 8 H 3.390471 2.490717 0.000000 9 H 2.127635 4.302365 2.451949 0.000000 10 H 3.312847 2.510377 4.123602 4.750438 0.000000 11 H 3.318415 2.503204 4.140944 4.767036 1.767343 12 H 2.127996 4.204887 4.749559 4.123229 2.267556 13 H 2.132277 4.205947 4.767880 4.141298 2.877803 14 H 1.088760 5.019144 4.302369 2.490720 4.205588 15 C 4.183437 4.664165 3.516405 3.516685 5.948023 16 C 3.812531 3.665561 3.885720 4.289352 4.523483 17 C 3.272436 4.492906 4.288834 3.885371 4.848827 18 H 3.903318 4.419377 2.747756 2.748395 5.807773 19 H 4.318174 3.378834 4.264599 5.029683 4.210703 20 H 3.224663 5.095570 5.028826 4.263712 4.929687 21 H 5.227205 5.618698 4.456205 4.456321 7.001450 22 O 3.521172 5.079290 4.140606 3.379883 5.733432 23 O 4.363064 3.753663 3.380540 4.141506 5.251904 11 12 13 14 15 11 H 0.000000 12 H 2.878469 0.000000 13 H 2.275649 1.767344 0.000000 14 H 4.205241 2.510712 2.502878 0.000000 15 C 4.887064 5.948738 4.889113 4.665213 0.000000 16 C 3.037221 4.850093 3.507349 4.494041 2.288988 17 C 3.504757 4.524497 3.039207 3.666161 2.288988 18 H 5.051409 5.808243 5.053277 4.420661 1.098120 19 H 2.575253 4.931239 3.639301 5.096861 3.259349 20 H 3.636506 4.211602 2.576530 3.378815 3.259352 21 H 5.848285 7.002186 5.850308 5.619544 1.096915 22 O 4.627743 5.252574 4.015355 3.754193 1.458262 23 O 4.013740 5.734467 4.630257 5.080626 1.458261 16 17 18 19 20 16 C 0.000000 17 C 1.345402 0.000000 18 H 2.978418 2.978410 0.000000 19 H 1.067198 2.245091 3.877508 0.000000 20 H 2.245090 1.067200 3.877484 2.899889 0.000000 21 H 3.009260 3.009265 1.868566 3.916909 3.916935 22 O 2.260599 1.403682 2.083579 3.321210 2.064585 23 O 1.403686 2.260603 2.083578 2.064582 3.321215 21 22 23 21 H 0.000000 22 O 2.082161 0.000000 23 O 2.082163 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632692 0.8363206 0.8047597 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2637853540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554680673094E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477406 -0.000000484 0.000245022 2 6 0.000478995 0.000000362 0.000246095 3 6 0.000466889 -0.000000641 0.000235115 4 6 0.000375916 -0.000000507 0.000168917 5 6 0.000377288 0.000000563 0.000170036 6 6 0.000464771 0.000000643 0.000233858 7 1 0.000042436 0.000000235 0.000022094 8 1 0.000043806 0.000000284 0.000023034 9 1 0.000043493 -0.000000290 0.000022843 10 1 0.000030594 -0.000000283 0.000004847 11 1 0.000023156 0.000000898 0.000018251 12 1 0.000030844 0.000000146 0.000005398 13 1 0.000023680 -0.000000665 0.000018133 14 1 0.000042056 -0.000000203 0.000021859 15 6 -0.000251949 0.000000138 -0.000052609 16 6 -0.000642645 -0.000000201 -0.000361224 17 6 -0.000642332 -0.000000066 -0.000361093 18 1 0.000001851 -0.000000051 -0.000027677 19 1 -0.000064371 0.000001103 -0.000037094 20 1 -0.000064310 -0.000001129 -0.000037072 21 1 -0.000010766 0.000000062 0.000025180 22 8 -0.000623028 -0.000006849 -0.000291802 23 8 -0.000623778 0.000006934 -0.000292110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642645 RMS 0.000228073 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005654887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28249 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803147 0.732936 1.519021 2 6 0 0.802278 -0.728983 1.521136 3 6 0 1.480720 -1.420767 0.593756 4 6 0 2.294981 -0.773364 -0.486671 5 6 0 2.296585 0.769729 -0.488385 6 6 0 1.482664 1.421227 0.589832 7 1 0 1.479747 -2.509380 0.575450 8 1 0 0.222914 -1.222451 2.298319 9 1 0 0.224132 1.229337 2.294595 10 1 0 3.341367 -1.136697 -0.399450 11 1 0 1.935151 -1.140228 -1.470214 12 1 0 3.343637 1.131097 -0.400887 13 1 0 1.938534 1.135134 -1.473112 14 1 0 1.483012 2.509782 0.568390 15 6 0 -2.460790 0.001568 0.354615 16 6 0 -1.081487 -0.674182 -1.342511 17 6 0 -1.080554 0.671225 -1.344167 18 1 0 -2.072821 0.002579 1.381966 19 1 0 -0.608117 -1.452386 -1.898620 20 1 0 -0.606055 1.447397 -1.902153 21 1 0 -3.551625 0.002171 0.239570 22 8 0 -1.925949 1.167262 -0.339429 23 8 0 -1.927538 -1.166574 -0.336529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341224 0.000000 4 C 2.918442 2.502282 1.499824 0.000000 5 C 2.502277 2.918435 2.575837 1.543095 0.000000 6 C 1.341223 2.440011 2.841997 2.575839 1.499823 7 H 3.443940 2.126757 1.088767 2.192363 3.542813 8 H 2.183464 1.087744 2.127660 3.500186 4.004324 9 H 1.087744 2.183463 3.390416 4.004331 3.500182 10 H 3.690341 3.209650 2.128182 1.111100 2.175762 11 H 3.704821 3.225011 2.131943 1.109696 2.177742 12 H 3.209154 3.689522 3.312368 2.175778 1.111108 13 H 3.225481 3.705608 3.318760 2.177725 1.109688 14 H 2.126758 3.443940 3.930631 3.542809 2.192364 15 C 3.541754 3.541482 4.197109 4.891384 4.892171 16 C 3.704078 3.428126 3.297184 3.484656 3.771708 17 C 3.427825 3.703458 3.833028 3.770461 3.485274 18 H 2.970421 2.969975 3.908305 4.813687 4.814399 19 H 4.295063 3.769252 3.252104 3.298886 3.919676 20 H 3.768387 4.294059 4.337114 3.918084 3.298984 21 H 4.597287 4.597115 5.241631 5.942363 5.943116 22 O 3.330231 3.807975 4.378827 4.648005 4.243820 23 O 3.808917 3.330811 3.542072 4.243445 4.649253 6 7 8 9 10 6 C 0.000000 7 H 3.930634 0.000000 8 H 3.390417 2.490801 0.000000 9 H 2.127661 4.302329 2.451792 0.000000 10 H 3.313070 2.510043 4.124325 4.751121 0.000000 11 H 3.318070 2.503340 4.140091 4.766153 1.767482 12 H 2.128126 4.204806 4.750138 4.123905 2.267795 13 H 2.131995 4.205898 4.767101 4.140490 2.877830 14 H 1.088766 5.019168 4.302332 2.490803 4.205592 15 C 4.197808 4.677762 3.532489 3.532668 5.960645 16 C 3.834001 3.688691 3.906111 4.307734 4.545868 17 C 3.297415 4.511798 4.307290 3.905673 4.869749 18 H 3.909158 4.425059 2.758769 2.759315 5.812472 19 H 4.338366 3.405501 4.284598 5.046517 4.236224 20 H 3.251681 5.113235 5.045716 4.283626 4.951545 21 H 5.242182 5.633418 4.470491 4.470504 7.015604 22 O 3.542128 5.094454 4.157650 3.400703 5.749473 23 O 4.379994 3.774179 3.401469 4.158472 5.269366 11 12 13 14 15 11 H 0.000000 12 H 2.878578 0.000000 13 H 2.275367 1.767483 0.000000 14 H 4.205106 2.510418 2.502976 0.000000 15 C 4.894690 5.961375 4.896898 4.678719 0.000000 16 C 3.055095 4.871079 3.522954 4.512851 2.288964 17 C 3.520188 4.546947 3.057243 3.689179 2.288964 18 H 5.050226 5.812929 5.052239 4.426276 1.098167 19 H 2.597920 4.953176 3.655374 5.114464 3.259363 20 H 3.652411 4.237206 2.599331 3.405356 3.259366 21 H 5.859449 7.016359 5.861632 5.634164 1.096885 22 O 4.638025 5.270068 4.027468 3.774587 1.458285 23 O 4.025705 5.750541 4.640711 5.095717 1.458285 16 17 18 19 20 16 C 0.000000 17 C 1.345409 0.000000 18 H 2.977168 2.977160 0.000000 19 H 1.067210 2.245070 3.876148 0.000000 20 H 2.245069 1.067212 3.876124 2.899787 0.000000 21 H 3.010319 3.010324 1.868670 3.918141 3.918168 22 O 2.260577 1.403654 2.083569 3.321192 2.064631 23 O 1.403657 2.260581 2.083567 2.064628 3.321196 21 22 23 21 H 0.000000 22 O 2.082187 0.000000 23 O 2.082189 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602611 0.8287796 0.7983975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7464889519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556009414555E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421156 -0.000000354 0.000215838 2 6 0.000422841 0.000000273 0.000216997 3 6 0.000408892 -0.000000516 0.000204676 4 6 0.000329567 -0.000000544 0.000147122 5 6 0.000331364 0.000000565 0.000148547 6 6 0.000406776 0.000000536 0.000203420 7 1 0.000036944 0.000000220 0.000019083 8 1 0.000038723 0.000000241 0.000020277 9 1 0.000038378 -0.000000237 0.000020068 10 1 0.000026679 -0.000000221 0.000004295 11 1 0.000020649 0.000000809 0.000015999 12 1 0.000027009 0.000000045 0.000004953 13 1 0.000021281 -0.000000523 0.000015860 14 1 0.000036554 -0.000000183 0.000018838 15 6 -0.000228522 0.000000107 -0.000053508 16 6 -0.000563918 -0.000000218 -0.000314288 17 6 -0.000563607 -0.000000034 -0.000314151 18 1 -0.000000765 -0.000000046 -0.000024593 19 1 -0.000056713 0.000001093 -0.000032037 20 1 -0.000056652 -0.000001113 -0.000032015 21 1 -0.000009658 0.000000052 0.000019953 22 8 -0.000543126 -0.000006138 -0.000252514 23 8 -0.000543849 0.000006187 -0.000252818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563918 RMS 0.000199793 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005752793 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54038 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813121 0.732930 1.524091 2 6 0 0.812297 -0.728979 1.526237 3 6 0 1.490351 -1.420761 0.598592 4 6 0 2.302772 -0.773358 -0.483187 5 6 0 2.304428 0.769727 -0.484861 6 6 0 1.492242 1.421223 0.594633 7 1 0 1.490104 -2.509389 0.580796 8 1 0 0.233840 -1.222376 2.304135 9 1 0 0.234952 1.229259 2.300337 10 1 0 3.349259 -1.136844 -0.398182 11 1 0 1.940634 -1.140057 -1.465990 12 1 0 3.351595 1.131171 -0.399402 13 1 0 1.944243 1.135046 -1.468885 14 1 0 1.493250 2.509792 0.573656 15 6 0 -2.466327 0.001570 0.353328 16 6 0 -1.094733 -0.674189 -1.350000 17 6 0 -1.093792 0.671225 -1.351652 18 1 0 -2.072105 0.002570 1.378341 19 1 0 -0.623567 -1.452345 -1.908068 20 1 0 -0.621485 1.447344 -1.911593 21 1 0 -3.557800 0.002188 0.244764 22 8 0 -1.935541 1.167252 -0.343892 23 8 0 -1.937144 -1.166563 -0.340998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918412 2.502252 1.499801 0.000000 5 C 2.502246 2.918404 2.575816 1.543087 0.000000 6 C 1.341210 2.439995 2.841987 2.575818 1.499800 7 H 3.443943 2.126768 1.088773 2.192326 3.542788 8 H 2.183404 1.087741 2.127687 3.500180 4.004286 9 H 1.087741 2.183404 3.390364 4.004293 3.500175 10 H 3.690960 3.210283 2.128311 1.111073 2.175821 11 H 3.704045 3.224213 2.131677 1.109736 2.177667 12 H 3.209715 3.690024 3.312489 2.175841 1.111082 13 H 3.224754 3.704948 3.318527 2.177647 1.109727 14 H 2.126768 3.443943 3.930634 3.542784 2.192326 15 C 3.558139 3.557920 4.211708 4.903527 4.904359 16 C 3.725626 3.451449 3.322203 3.507739 3.793106 17 C 3.451091 3.725049 3.854563 3.791794 3.508409 18 H 2.979798 2.979398 3.914711 4.817353 4.818100 19 H 4.314999 3.792020 3.279175 3.324871 3.941608 20 H 3.791096 4.314022 4.357397 3.939942 3.325011 21 H 4.612550 4.612432 5.256787 5.956315 5.957113 22 O 3.351588 3.826707 4.395773 4.663547 4.260896 23 O 3.827609 3.352234 3.563028 4.260483 4.664853 6 7 8 9 10 6 C 0.000000 7 H 3.930637 0.000000 8 H 3.390366 2.490883 0.000000 9 H 2.127688 4.302292 2.451638 0.000000 10 H 3.313291 2.509728 4.125005 4.751774 0.000000 11 H 3.317736 2.503474 4.139295 4.765315 1.767611 12 H 2.128246 4.204714 4.750652 4.124522 2.268017 13 H 2.131738 4.205869 4.766402 4.139757 2.877839 14 H 1.088772 5.019187 4.302296 2.490885 4.205615 15 C 4.212352 4.691482 3.548886 3.548940 5.973424 16 C 3.855488 3.711780 3.926616 4.326215 4.568267 17 C 3.322363 4.530693 4.325865 3.926066 4.890698 18 H 3.915526 4.431178 2.770373 2.770804 5.817687 19 H 4.358618 3.432112 4.304729 5.063470 4.261765 20 H 3.278673 5.130940 5.062741 4.303650 4.973455 21 H 5.257280 5.648210 4.485209 4.485093 7.029811 22 O 3.563009 5.109577 4.174755 3.421525 5.765494 23 O 4.396900 3.794590 3.422428 4.175478 5.286796 11 12 13 14 15 11 H 0.000000 12 H 2.878697 0.000000 13 H 2.275107 1.767611 0.000000 14 H 4.204962 2.510157 2.503057 0.000000 15 C 4.902503 5.974180 4.904932 4.692331 0.000000 16 C 3.073099 4.892115 3.538762 4.531649 2.288941 17 C 3.535754 4.569442 3.075472 3.712133 2.288940 18 H 5.049543 5.818130 5.051756 4.432317 1.098209 19 H 2.620703 4.975192 3.671664 5.132095 3.259379 20 H 3.668468 4.262869 2.622304 3.431816 3.259382 21 H 5.870621 7.030597 5.873026 5.648837 1.096859 22 O 4.648388 5.287551 4.039724 3.794854 1.458308 23 O 4.037756 5.766607 4.651311 5.110752 1.458307 16 17 18 19 20 16 C 0.000000 17 C 1.345415 0.000000 18 H 2.976088 2.976081 0.000000 19 H 1.067223 2.245052 3.874987 0.000000 20 H 2.245051 1.067225 3.874962 2.899692 0.000000 21 H 3.011223 3.011228 1.868766 3.919194 3.919222 22 O 2.260557 1.403626 2.083559 3.321176 2.064675 23 O 1.403629 2.260560 2.083557 2.064671 3.321180 21 22 23 21 H 0.000000 22 O 2.082214 0.000000 23 O 2.082216 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573299 0.8213125 0.7920646 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2320347374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557170929154E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368976 -0.000000237 0.000188695 2 6 0.000370824 0.000000196 0.000189986 3 6 0.000356232 -0.000000410 0.000177279 4 6 0.000287623 -0.000000571 0.000127669 5 6 0.000289934 0.000000548 0.000129464 6 6 0.000354051 0.000000453 0.000175987 7 1 0.000032025 0.000000207 0.000016420 8 1 0.000034003 0.000000198 0.000017719 9 1 0.000033612 -0.000000185 0.000017485 10 1 0.000023134 -0.000000181 0.000003803 11 1 0.000018340 0.000000746 0.000013979 12 1 0.000023565 -0.000000040 0.000004596 13 1 0.000019108 -0.000000392 0.000013810 14 1 0.000031612 -0.000000164 0.000016155 15 6 -0.000204860 0.000000078 -0.000052182 16 6 -0.000492638 -0.000000246 -0.000272210 17 6 -0.000492325 -0.000000002 -0.000272062 18 1 -0.000002545 -0.000000043 -0.000021825 19 1 -0.000049787 0.000001089 -0.000027511 20 1 -0.000049721 -0.000001104 -0.000027487 21 1 -0.000008421 0.000000045 0.000015806 22 8 -0.000471009 -0.000005566 -0.000217630 23 8 -0.000471734 0.000005581 -0.000217944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492638 RMS 0.000174123 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005936304 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79827 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823133 0.732925 1.529167 2 6 0 0.822367 -0.728974 1.531353 3 6 0 1.499973 -1.420755 0.603398 4 6 0 2.310576 -0.773353 -0.479715 5 6 0 2.312309 0.769726 -0.481331 6 6 0 1.501802 1.421218 0.599397 7 1 0 1.500404 -2.509396 0.586076 8 1 0 0.244826 -1.222301 2.309972 9 1 0 0.245800 1.229183 2.306076 10 1 0 3.357155 -1.137001 -0.396892 11 1 0 1.946181 -1.139878 -1.461791 12 1 0 3.359590 1.131220 -0.397808 13 1 0 1.950107 1.134984 -1.464678 14 1 0 1.503403 2.509801 0.578835 15 6 0 -2.472012 0.001573 0.351915 16 6 0 -1.107998 -0.674196 -1.357457 17 6 0 -1.107048 0.671225 -1.359105 18 1 0 -2.071874 0.002559 1.374674 19 1 0 -0.639056 -1.452307 -1.917484 20 1 0 -0.636950 1.447294 -1.920996 21 1 0 -3.564058 0.002207 0.249505 22 8 0 -1.945092 1.167242 -0.348296 23 8 0 -1.946711 -1.166554 -0.345409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439979 1.341198 0.000000 4 C 2.918384 2.502225 1.499781 0.000000 5 C 2.502219 2.918377 2.575797 1.543080 0.000000 6 C 1.341198 2.439980 2.841977 2.575799 1.499779 7 H 3.443946 2.126778 1.088779 2.192290 3.542765 8 H 2.183347 1.087737 2.127715 3.500176 4.004251 9 H 1.087738 2.183347 3.390315 4.004258 3.500171 10 H 3.691557 3.210882 2.128431 1.111048 2.175876 11 H 3.703304 3.223463 2.131432 1.109774 2.177600 12 H 3.210216 3.690459 3.312577 2.175899 1.111059 13 H 3.224101 3.704367 3.318337 2.177576 1.109764 14 H 2.126778 3.443946 3.930634 3.542761 2.192291 15 C 3.574743 3.574591 4.226456 4.915818 4.916715 16 C 3.747247 3.474843 3.347210 3.530851 3.814578 17 C 3.474410 3.746725 3.876127 3.813172 3.531599 18 H 2.989711 2.989368 3.921579 4.821480 4.822277 19 H 4.335048 3.814897 3.306249 3.350893 3.963650 20 H 3.813895 4.334104 4.377752 3.961877 3.351099 21 H 4.628060 4.628011 5.272047 5.970308 5.971172 22 O 3.372917 3.845457 4.412700 4.679090 4.277988 23 O 3.846309 3.373648 3.583920 4.277515 4.680481 6 7 8 9 10 6 C 0.000000 7 H 3.930637 0.000000 8 H 3.390317 2.490965 0.000000 9 H 2.127715 4.302256 2.451488 0.000000 10 H 3.313519 2.509426 4.125649 4.752409 0.000000 11 H 3.317407 2.503609 4.138551 4.764512 1.767729 12 H 2.128355 4.204603 4.751093 4.125079 2.268222 13 H 2.131505 4.205869 4.765790 4.139097 2.877823 14 H 1.088778 5.019203 4.302259 2.490965 4.205663 15 C 4.227037 4.705304 3.565539 3.565428 5.986339 16 C 3.876996 3.734842 3.947226 4.344779 4.590693 17 C 3.347285 4.549603 4.344552 3.946527 4.911684 18 H 3.922347 4.437677 2.782475 2.782756 5.823349 19 H 4.378939 3.458690 4.324989 5.080533 4.287344 20 H 3.305650 5.148698 5.079898 4.323767 4.995433 21 H 5.272472 5.663056 4.500283 4.499998 7.044062 22 O 3.583811 5.124662 4.191902 3.442315 5.781498 23 O 4.413781 3.814903 3.443398 4.192497 5.304197 11 12 13 14 15 11 H 0.000000 12 H 2.878832 0.000000 13 H 2.274868 1.767729 0.000000 14 H 4.204803 2.509929 2.503120 0.000000 15 C 4.910486 5.987134 4.913224 4.706021 0.000000 16 C 3.091238 4.913226 3.554805 4.550437 2.288920 17 C 3.551457 4.592008 3.093932 3.735028 2.288920 18 H 5.049303 5.823776 5.051796 4.438719 1.098247 19 H 2.643618 4.997319 3.688208 5.149761 3.259397 20 H 3.684684 4.288629 2.645493 3.458206 3.259400 21 H 5.881805 7.044898 5.884525 5.663537 1.096838 22 O 4.658828 5.305035 4.052151 3.814991 1.458330 23 O 4.049892 5.782675 4.662084 5.125729 1.458329 16 17 18 19 20 16 C 0.000000 17 C 1.345422 0.000000 18 H 2.975163 2.975156 0.000000 19 H 1.067236 2.245037 3.874003 0.000000 20 H 2.245035 1.067238 3.873978 2.899605 0.000000 21 H 3.011990 3.011995 1.868855 3.920088 3.920117 22 O 2.260537 1.403598 2.083551 3.321162 2.064715 23 O 1.403602 2.260540 2.083549 2.064712 3.321167 21 22 23 21 H 0.000000 22 O 2.082241 0.000000 23 O 2.082243 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544744 0.8139212 0.7857642 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7206076562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558180811233E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320777 -0.000000132 0.000163577 2 6 0.000322866 0.000000133 0.000165059 3 6 0.000308556 -0.000000323 0.000152682 4 6 0.000249722 -0.000000585 0.000110305 5 6 0.000252688 0.000000512 0.000112577 6 6 0.000306213 0.000000389 0.000151294 7 1 0.000027616 0.000000196 0.000014057 8 1 0.000029639 0.000000160 0.000015352 9 1 0.000029181 -0.000000137 0.000015083 10 1 0.000019931 -0.000000159 0.000003352 11 1 0.000016211 0.000000708 0.000012171 12 1 0.000020498 -0.000000117 0.000004325 13 1 0.000017155 -0.000000264 0.000011954 14 1 0.000027162 -0.000000142 0.000013763 15 6 -0.000181406 0.000000050 -0.000049233 16 6 -0.000428280 -0.000000270 -0.000234583 17 6 -0.000427937 0.000000017 -0.000234402 18 1 -0.000003667 -0.000000043 -0.000019366 19 1 -0.000043544 0.000001093 -0.000023465 20 1 -0.000043473 -0.000001102 -0.000023439 21 1 -0.000007083 0.000000040 0.000012544 22 8 -0.000406033 -0.000005122 -0.000186632 23 8 -0.000406792 0.000005101 -0.000186974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428280 RMS 0.000150876 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006229881 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05616 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833161 0.732921 1.534234 2 6 0 0.832471 -0.728969 1.536474 3 6 0 1.509588 -1.420749 0.608176 4 6 0 2.318397 -0.773348 -0.476252 5 6 0 2.320245 0.769725 -0.477781 6 6 0 1.511337 1.421214 0.604120 7 1 0 1.510655 -2.509401 0.591298 8 1 0 0.255855 -1.222228 2.315816 9 1 0 0.256639 1.229111 2.311784 10 1 0 3.365056 -1.137175 -0.395581 11 1 0 1.951787 -1.139684 -1.457616 12 1 0 3.367639 1.131235 -0.396061 13 1 0 1.956174 1.134958 -1.460485 14 1 0 1.513464 2.509808 0.583922 15 6 0 -2.477812 0.001574 0.350404 16 6 0 -1.121293 -0.674204 -1.364894 17 6 0 -1.120331 0.671224 -1.366535 18 1 0 -2.072045 0.002546 1.370979 19 1 0 -0.654604 -1.452274 -1.926882 20 1 0 -0.652467 1.447247 -1.930377 21 1 0 -3.570376 0.002226 0.253874 22 8 0 -1.954599 1.167233 -0.352642 23 8 0 -1.956237 -1.166546 -0.349764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439965 1.341187 0.000000 4 C 2.918360 2.502202 1.499762 0.000000 5 C 2.502195 2.918352 2.575780 1.543074 0.000000 6 C 1.341187 2.439966 2.841967 2.575782 1.499760 7 H 3.443949 2.126789 1.088784 2.192257 3.542744 8 H 2.183291 1.087734 2.127743 3.500174 4.004219 9 H 1.087734 2.183292 3.390268 4.004227 3.500169 10 H 3.692146 3.211457 2.128545 1.111024 2.175926 11 H 3.702585 3.222752 2.131205 1.109810 2.177539 12 H 3.210650 3.690817 3.312623 2.175954 1.111037 13 H 3.223529 3.703876 3.318198 2.177510 1.109798 14 H 2.126789 3.443949 3.930633 3.542739 2.192259 15 C 3.591500 3.591438 4.241322 4.928234 4.929229 16 C 3.768931 3.498304 3.372220 3.554009 3.836155 17 C 3.497771 3.768480 3.897731 3.834611 3.554877 18 H 3.000054 2.999786 3.928833 4.825998 4.826872 19 H 4.355210 3.837890 3.333353 3.376982 3.985838 20 H 3.836781 4.354310 4.398197 3.983912 3.377290 21 H 4.643747 4.643789 5.287383 5.984334 5.985298 22 O 3.394192 3.864207 4.429606 4.694638 4.295109 23 O 3.864993 3.395035 3.604748 4.294543 4.696151 6 7 8 9 10 6 C 0.000000 7 H 3.930637 0.000000 8 H 3.390270 2.491045 0.000000 9 H 2.127743 4.302221 2.451342 0.000000 10 H 3.313764 2.509131 4.126263 4.753041 0.000000 11 H 3.317069 2.503751 4.137848 4.763727 1.767838 12 H 2.128452 4.204462 4.751450 4.125570 2.268412 13 H 2.131294 4.205907 4.765277 4.138514 2.877770 14 H 1.088783 5.019215 4.302224 2.491044 4.205747 15 C 4.241823 4.719206 3.582383 3.582050 5.999363 16 C 3.898530 3.757897 3.967933 4.363401 4.613159 17 C 3.372187 4.568542 4.363343 3.967029 4.932723 18 H 3.929545 4.444494 2.794979 2.795058 5.829388 19 H 4.399342 3.485268 4.345382 5.097694 4.312985 20 H 3.332626 5.166528 5.097186 4.343961 5.017502 21 H 5.287723 5.677941 4.515632 4.515118 7.058346 22 O 3.604526 5.139713 4.209073 3.463029 5.797489 23 O 4.430629 3.835127 3.464357 4.209494 5.321572 11 12 13 14 15 11 H 0.000000 12 H 2.878994 0.000000 13 H 2.274648 1.767837 0.000000 14 H 4.204615 2.509740 2.503159 0.000000 15 C 4.918614 6.000221 4.921800 4.719752 0.000000 16 C 3.109516 4.934447 3.571136 4.569219 2.288901 17 C 3.567295 4.614684 3.112677 3.757866 2.288901 18 H 5.049442 5.829797 5.052336 4.445413 1.098281 19 H 2.666684 5.019599 3.705059 5.167471 3.259417 20 H 3.701061 4.314538 2.668956 3.484537 3.259421 21 H 5.893000 7.059259 5.896174 5.678233 1.096820 22 O 4.669335 5.322537 4.064788 3.834986 1.458351 23 O 4.062107 5.798759 4.673070 5.140640 1.458349 16 17 18 19 20 16 C 0.000000 17 C 1.345429 0.000000 18 H 2.974377 2.974370 0.000000 19 H 1.067250 2.245024 3.873181 0.000000 20 H 2.245022 1.067252 3.873154 2.899525 0.000000 21 H 3.012636 3.012641 1.868936 3.920841 3.920872 22 O 2.260519 1.403570 2.083545 3.321151 2.064753 23 O 1.403574 2.260522 2.083542 2.064749 3.321155 21 22 23 21 H 0.000000 22 O 2.082268 0.000000 23 O 2.082271 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516935 0.8066077 0.7794994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2123821762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559053523435E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276415 -0.000000043 0.000140421 2 6 0.000278878 0.000000089 0.000142195 3 6 0.000265538 -0.000000249 0.000130665 4 6 0.000215499 -0.000000593 0.000094784 5 6 0.000219351 0.000000451 0.000097702 6 6 0.000262899 0.000000348 0.000129108 7 1 0.000023679 0.000000186 0.000011972 8 1 0.000025627 0.000000129 0.000013179 9 1 0.000025072 -0.000000091 0.000012859 10 1 0.000017033 -0.000000159 0.000002920 11 1 0.000014234 0.000000698 0.000010560 12 1 0.000017789 -0.000000192 0.000004142 13 1 0.000015421 -0.000000129 0.000010268 14 1 0.000023156 -0.000000119 0.000011631 15 6 -0.000158532 0.000000023 -0.000045163 16 6 -0.000370358 -0.000000297 -0.000201008 17 6 -0.000369969 0.000000028 -0.000200786 18 1 -0.000004282 -0.000000044 -0.000017205 19 1 -0.000037943 0.000001109 -0.000019853 20 1 -0.000037864 -0.000001111 -0.000019826 21 1 -0.000005674 0.000000036 0.000009995 22 8 -0.000347561 -0.000004799 -0.000159078 23 8 -0.000348409 0.000004730 -0.000159482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370358 RMS 0.000129876 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006667564 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31405 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843178 0.732919 1.539273 2 6 0 0.842595 -0.728963 1.541590 3 6 0 1.519196 -1.420741 0.612928 4 6 0 2.326237 -0.773342 -0.472795 5 6 0 2.328261 0.769725 -0.474193 6 6 0 1.520839 1.421212 0.608795 7 1 0 1.520871 -2.509404 0.596471 8 1 0 0.266907 -1.222156 2.321655 9 1 0 0.267421 1.229043 2.317427 10 1 0 3.372960 -1.137384 -0.394265 11 1 0 1.957436 -1.139455 -1.453459 12 1 0 3.375771 1.131202 -0.394095 13 1 0 1.962512 1.134983 -1.456300 14 1 0 1.523418 2.509814 0.588907 15 6 0 -2.483692 0.001575 0.348824 16 6 0 -1.134632 -0.674213 -1.372322 17 6 0 -1.133653 0.671221 -1.373955 18 1 0 -2.072530 0.002529 1.367269 19 1 0 -0.670238 -1.452247 -1.936286 20 1 0 -0.668056 1.447202 -1.939756 21 1 0 -3.576727 0.002247 0.257953 22 8 0 -1.964058 1.167225 -0.356929 23 8 0 -1.965723 -1.166541 -0.354065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439952 1.341178 0.000000 4 C 2.918339 2.502181 1.499745 0.000000 5 C 2.502173 2.918330 2.575764 1.543069 0.000000 6 C 1.341178 2.439953 2.841957 2.575766 1.499743 7 H 3.443952 2.126800 1.088789 2.192226 3.542723 8 H 2.183238 1.087730 2.127771 3.500175 4.004190 9 H 1.087731 2.183239 3.390223 4.004198 3.500168 10 H 3.692749 3.212023 2.128655 1.111001 2.175971 11 H 3.701865 3.222064 2.130994 1.109845 2.177486 12 H 3.211007 3.691080 3.312609 2.176006 1.111017 13 H 3.223045 3.703492 3.318126 2.177449 1.109829 14 H 2.126800 3.443952 3.930631 3.542717 2.192228 15 C 3.608337 3.608402 4.256272 4.940746 4.941893 16 C 3.790665 3.521833 3.397253 3.577233 3.857878 17 C 3.521159 3.790313 3.919391 3.856124 3.578285 18 H 3.010715 3.010552 3.936398 4.830834 4.831825 19 H 4.375487 3.861013 3.360521 3.403172 4.008225 20 H 3.859750 4.374646 4.418752 4.006068 3.403640 21 H 4.659530 4.659699 5.302767 5.998376 5.999495 22 O 3.415374 3.882938 4.446488 4.710187 4.312281 23 O 3.883632 3.416377 3.625514 4.311568 4.711884 6 7 8 9 10 6 C 0.000000 7 H 3.930635 0.000000 8 H 3.390225 2.491123 0.000000 9 H 2.127770 4.302187 2.451203 0.000000 10 H 3.314045 2.508831 4.126860 4.753695 0.000000 11 H 3.316704 2.503910 4.137175 4.762932 1.767938 12 H 2.128536 4.204270 4.751697 4.125986 2.268588 13 H 2.131107 4.206005 4.764884 4.138018 2.877661 14 H 1.088787 5.019225 4.302190 2.491121 4.205888 15 C 4.256668 4.733168 3.599358 3.598708 6.012469 16 C 3.920097 3.780975 3.988737 4.382052 4.635678 17 C 3.397074 4.587533 4.382234 3.987539 4.953828 18 H 3.937035 4.451569 2.807788 2.807580 5.835732 19 H 4.419844 3.511894 4.365918 5.114937 4.338711 20 H 3.359621 5.184456 5.114612 4.364208 5.039687 21 H 5.302993 5.692846 4.531176 4.530334 7.072644 22 O 3.625141 5.154737 4.226247 3.483604 5.813466 23 O 4.447435 3.855274 3.485285 4.226419 5.338914 11 12 13 14 15 11 H 0.000000 12 H 2.879203 0.000000 13 H 2.274446 1.767935 0.000000 14 H 4.204379 2.509597 2.503165 0.000000 15 C 4.926845 6.013426 4.930701 4.733480 0.000000 16 C 3.127926 4.955824 3.587833 4.587994 2.288885 17 C 3.583254 4.637523 3.131788 3.780645 2.288885 18 H 5.049878 5.836119 5.053371 4.452321 1.098311 19 H 2.689913 5.042097 3.722300 5.185234 3.259439 20 H 3.717592 4.340676 2.692786 3.510818 3.259443 21 H 5.904183 7.073679 5.908038 5.692882 1.096806 22 O 4.679880 5.340081 4.077697 3.854821 1.458371 23 O 4.074381 5.814876 4.684331 5.155472 1.458369 16 17 18 19 20 16 C 0.000000 17 C 1.345436 0.000000 18 H 2.973717 2.973709 0.000000 19 H 1.067264 2.245014 3.872502 0.000000 20 H 2.245012 1.067267 3.872472 2.899452 0.000000 21 H 3.013175 3.013181 1.869008 3.921469 3.921503 22 O 2.260502 1.403543 2.083541 3.321140 2.064789 23 O 1.403547 2.260505 2.083537 2.064783 3.321145 21 22 23 21 H 0.000000 22 O 2.082295 0.000000 23 O 2.082298 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489865 0.7993738 0.7732732 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7075345794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559802492208E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235705 0.000000032 0.000119145 2 6 0.000238749 0.000000067 0.000121362 3 6 0.000226915 -0.000000185 0.000111054 4 6 0.000184572 -0.000000604 0.000080847 5 6 0.000189693 0.000000362 0.000084695 6 6 0.000223770 0.000000329 0.000109214 7 1 0.000020186 0.000000179 0.000010146 8 1 0.000021969 0.000000105 0.000011203 9 1 0.000021264 -0.000000045 0.000010807 10 1 0.000014392 -0.000000183 0.000002473 11 1 0.000012371 0.000000729 0.000009139 12 1 0.000015428 -0.000000273 0.000004060 13 1 0.000013910 0.000000023 0.000008730 14 1 0.000019552 -0.000000093 0.000009729 15 6 -0.000136521 -0.000000011 -0.000040373 16 6 -0.000318423 -0.000000327 -0.000171124 17 6 -0.000317968 0.000000026 -0.000170843 18 1 -0.000004516 -0.000000050 -0.000015330 19 1 -0.000032948 0.000001140 -0.000016634 20 1 -0.000032848 -0.000001131 -0.000016602 21 1 -0.000004220 0.000000034 0.000008020 22 8 -0.000295020 -0.000004586 -0.000134610 23 8 -0.000296014 0.000004464 -0.000135107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318423 RMS 0.000110963 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007298347 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57195 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853148 0.732919 1.544257 2 6 0 0.852725 -0.728955 1.546691 3 6 0 1.528804 -1.420733 0.617659 4 6 0 2.334091 -0.773336 -0.469346 5 6 0 2.336394 0.769726 -0.470537 6 6 0 1.530295 1.421210 0.613415 7 1 0 1.531075 -2.509405 0.601616 8 1 0 0.277974 -1.222085 2.327482 9 1 0 0.278076 1.228980 2.322953 10 1 0 3.380854 -1.137657 -0.392988 11 1 0 1.963079 -1.139164 -1.449321 12 1 0 3.384029 1.131090 -0.391803 13 1 0 1.969234 1.135088 -1.452110 14 1 0 1.533238 2.509821 0.593772 15 6 0 -2.489610 0.001575 0.347206 16 6 0 -1.148035 -0.674224 -1.379759 17 6 0 -1.147032 0.671217 -1.381377 18 1 0 -2.073232 0.002506 1.363558 19 1 0 -0.685993 -1.452225 -1.945724 20 1 0 -0.683747 1.447158 -1.949156 21 1 0 -3.583077 0.002273 0.261833 22 8 0 -1.973462 1.167217 -0.361153 23 8 0 -1.975163 -1.166538 -0.358311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 2.918320 2.502163 1.499730 0.000000 5 C 2.502153 2.918309 2.575749 1.543064 0.000000 6 C 1.341171 2.439942 2.841947 2.575751 1.499727 7 H 3.443955 2.126812 1.088793 2.192197 3.542704 8 H 2.183187 1.087727 2.127799 3.500177 4.004162 9 H 1.087727 2.183189 3.390181 4.004172 3.500167 10 H 3.693409 3.212604 2.128762 1.110978 2.176010 11 H 3.701101 3.221373 2.130794 1.109879 2.177439 12 H 3.211265 3.691209 3.312502 2.176057 1.111000 13 H 3.222670 3.703250 3.318154 2.177391 1.109857 14 H 2.126811 3.443955 3.930629 3.542697 2.192200 15 C 3.625166 3.625416 4.271272 4.953316 4.954703 16 C 3.812433 3.545439 3.422341 3.600538 3.879810 17 C 3.544553 3.812229 3.941129 3.877725 3.601887 18 H 3.021564 3.021555 3.944190 4.835903 4.837079 19 H 4.395881 3.884293 3.387809 3.429502 4.030889 20 H 3.882797 4.395129 4.439451 4.028371 3.430230 21 H 4.675312 4.675670 5.318165 6.012409 6.013775 22 O 3.436412 3.901624 4.463343 4.725724 4.329530 23 O 3.902184 3.437653 3.646220 4.328580 4.727710 6 7 8 9 10 6 C 0.000000 7 H 3.930633 0.000000 8 H 3.390183 2.491198 0.000000 9 H 2.127797 4.302154 2.451069 0.000000 10 H 3.314395 2.508508 4.127462 4.754422 0.000000 11 H 3.316278 2.504104 4.136508 4.762078 1.768029 12 H 2.128605 4.203989 4.751791 4.126308 2.268750 13 H 2.130946 4.206199 4.764655 4.137624 2.877461 14 H 1.088792 5.019233 4.302157 2.491195 4.206123 15 C 4.271519 4.747174 3.616401 3.615272 6.025619 16 C 3.941705 3.804125 4.009649 4.400688 4.658252 17 C 3.421953 4.606613 4.401235 4.008003 4.975006 18 H 3.944723 4.458844 2.820805 2.820164 5.842301 19 H 4.440468 3.538638 4.386625 5.132240 4.364537 20 H 3.386654 5.202526 5.132192 4.384474 5.062006 21 H 5.318230 5.707761 4.546831 4.545496 7.086928 22 O 3.645629 5.169745 4.243405 3.503950 5.829422 23 O 4.464183 3.875366 3.506165 4.243202 5.356207 11 12 13 14 15 11 H 0.000000 12 H 2.879496 0.000000 13 H 2.274262 1.768025 0.000000 14 H 4.204055 2.509518 2.503121 0.000000 15 C 4.935102 6.026738 4.940009 4.747147 0.000000 16 C 3.146432 4.977431 3.605026 4.606755 2.288872 17 C 3.599289 4.660606 3.151395 3.803356 2.288873 18 H 5.050496 5.842661 5.054925 4.459353 1.098337 19 H 2.713301 5.064905 3.740063 5.203060 3.259463 20 H 3.734244 4.367155 2.717121 3.537054 3.259468 21 H 5.915299 7.088161 5.920222 5.707422 1.096794 22 O 4.690401 5.357701 4.090975 3.874457 1.458390 23 O 4.086662 5.831051 4.695972 5.170199 1.458388 16 17 18 19 20 16 C 0.000000 17 C 1.345443 0.000000 18 H 2.973171 2.973162 0.000000 19 H 1.067279 2.245006 3.871953 0.000000 20 H 2.245003 1.067282 3.871920 2.899387 0.000000 21 H 3.013619 3.013626 1.869072 3.921985 3.922025 22 O 2.260485 1.403517 2.083539 3.321132 2.064821 23 O 1.403521 2.260489 2.083534 2.064814 3.321137 21 22 23 21 H 0.000000 22 O 2.082322 0.000000 23 O 2.082326 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463526 0.7922217 0.7670890 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2062664998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 -0.000030 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560440196587E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198434 0.000000097 0.000099645 2 6 0.000202423 0.000000073 0.000102562 3 6 0.000192448 -0.000000135 0.000093698 4 6 0.000156511 -0.000000627 0.000068209 5 6 0.000163573 0.000000227 0.000073482 6 6 0.000188453 0.000000336 0.000091376 7 1 0.000017119 0.000000183 0.000008566 8 1 0.000018671 0.000000092 0.000009431 9 1 0.000017730 -0.000000002 0.000008913 10 1 0.000011944 -0.000000236 0.000001959 11 1 0.000010571 0.000000823 0.000007914 12 1 0.000013411 -0.000000377 0.000004110 13 1 0.000012657 0.000000214 0.000007320 14 1 0.000016299 -0.000000060 0.000008025 15 6 -0.000115579 -0.000000052 -0.000035192 16 6 -0.000272061 -0.000000369 -0.000144606 17 6 -0.000271497 0.000000015 -0.000144226 18 1 -0.000004470 -0.000000057 -0.000013734 19 1 -0.000028516 0.000001194 -0.000013759 20 1 -0.000028396 -0.000001167 -0.000013726 21 1 -0.000002730 0.000000033 0.000006505 22 8 -0.000247871 -0.000004493 -0.000112910 23 8 -0.000249125 0.000004290 -0.000113562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272061 RMS 0.000093988 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008204716 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82984 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863016 0.732923 1.549148 2 6 0 0.862851 -0.728944 1.551772 3 6 0 1.538425 -1.420722 0.622382 4 6 0 2.341934 -0.773329 -0.465921 5 6 0 2.344707 0.769728 -0.466766 6 6 0 1.539679 1.421211 0.617962 7 1 0 1.541316 -2.509403 0.606771 8 1 0 0.289063 -1.222012 2.333305 9 1 0 0.288498 1.228925 2.328285 10 1 0 3.388697 -1.138053 -0.391863 11 1 0 1.968592 -1.138747 -1.445202 12 1 0 3.392485 1.130842 -0.388996 13 1 0 1.976541 1.135331 -1.447901 14 1 0 1.542871 2.509828 0.598475 15 6 0 -2.495518 0.001572 0.345587 16 6 0 -1.161526 -0.674238 -1.387225 17 6 0 -1.160486 0.671210 -1.388820 18 1 0 -2.074041 0.002471 1.359861 19 1 0 -0.701920 -1.452211 -1.955236 20 1 0 -0.699574 1.447114 -1.958606 21 1 0 -3.589383 0.002305 0.265612 22 8 0 -1.982797 1.167207 -0.365307 23 8 0 -1.984553 -1.166538 -0.362498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439930 1.341164 0.000000 4 C 2.918303 2.502147 1.499716 0.000000 5 C 2.502134 2.918290 2.575735 1.543060 0.000000 6 C 1.341164 2.439932 2.841937 2.575737 1.499712 7 H 3.443958 2.126823 1.088797 2.192170 3.542686 8 H 2.183139 1.087723 2.127827 3.500180 4.004136 9 H 1.087724 2.183142 3.390140 4.004148 3.500167 10 H 3.694204 3.213251 2.128874 1.110956 2.176041 11 H 3.700214 3.220629 2.130600 1.109913 2.177402 12 H 3.211379 3.691129 3.312236 2.176107 1.110986 13 H 3.222449 3.703224 3.318347 2.177333 1.109882 14 H 2.126822 3.443958 3.930625 3.542677 2.192174 15 C 3.641865 3.642413 4.286283 4.965879 4.967671 16 C 3.834209 3.569145 3.447534 3.623927 3.902045 17 C 3.567916 3.834241 3.962983 3.899408 3.625779 18 H 3.032440 3.032678 3.952121 4.841093 4.842581 19 H 4.416395 3.907778 3.415297 3.456007 4.053948 20 H 3.905905 4.415785 4.460339 4.050833 3.457179 21 H 4.690962 4.691623 5.333545 6.026381 6.028163 22 O 3.457223 3.920241 4.480168 4.741212 4.346904 23 O 3.920586 3.458848 3.666875 4.345549 4.743680 6 7 8 9 10 6 C 0.000000 7 H 3.930631 0.000000 8 H 3.390143 2.491272 0.000000 9 H 2.127824 4.302123 2.450942 0.000000 10 H 3.314883 2.508124 4.128114 4.755315 0.000000 11 H 3.315720 2.504367 4.135803 4.761070 1.768113 12 H 2.128654 4.203542 4.751639 4.126496 2.268900 13 H 2.130813 4.206565 4.764679 4.137370 2.877095 14 H 1.088796 5.019238 4.302127 2.491265 4.206528 15 C 4.286301 4.761223 3.633465 3.631560 6.038755 16 C 3.963356 3.827428 4.030708 4.419232 4.680855 17 C 3.446819 4.625843 4.420372 4.028333 4.996241 18 H 3.952494 4.466259 2.833939 2.832600 5.849004 19 H 4.461240 3.565620 4.407564 5.149560 4.390442 20 H 3.413741 5.220802 5.149964 4.404693 5.084460 21 H 5.333359 5.722687 4.562526 4.560392 7.101148 22 O 3.665947 5.184763 4.260542 3.523921 5.845329 23 O 4.480843 3.895449 3.527004 4.259732 5.373407 11 12 13 14 15 11 H 0.000000 12 H 2.879944 0.000000 13 H 2.274094 1.768106 0.000000 14 H 4.203565 2.509537 2.502992 0.000000 15 C 4.943230 6.040152 4.949881 4.760660 0.000000 16 C 3.164928 4.999379 3.622939 4.625478 2.288862 17 C 3.615281 4.684064 3.171725 3.825963 2.288863 18 H 5.051103 5.849327 5.057086 4.466386 1.098360 19 H 2.736791 5.088165 3.758579 5.220946 3.259488 20 H 3.750916 4.394161 2.742193 3.563227 3.259495 21 H 5.926211 7.102717 5.932907 5.721757 1.096786 22 O 4.700752 5.375457 4.104800 3.893821 1.458409 23 O 4.098827 5.847324 4.708182 5.184772 1.458406 16 17 18 19 20 16 C 0.000000 17 C 1.345450 0.000000 18 H 2.972726 2.972717 0.000000 19 H 1.067294 2.245001 3.871523 0.000000 20 H 2.244997 1.067297 3.871483 2.899328 0.000000 21 H 3.013979 3.013987 1.869129 3.922401 3.922450 22 O 2.260469 1.403491 2.083540 3.321125 2.064851 23 O 1.403495 2.260474 2.083533 2.064842 3.321131 21 22 23 21 H 0.000000 22 O 2.082349 0.000000 23 O 2.082353 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437911 0.7851546 0.7609509 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7088523416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 -0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560978263504E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164300 0.000000151 0.000081741 2 6 0.000169885 0.000000121 0.000085851 3 6 0.000162016 -0.000000077 0.000078497 4 6 0.000130768 -0.000000689 0.000056485 5 6 0.000141024 0.000000029 0.000064103 6 6 0.000156542 0.000000380 0.000075347 7 1 0.000014474 0.000000201 0.000007229 8 1 0.000015764 0.000000096 0.000007874 9 1 0.000014424 0.000000045 0.000007153 10 1 0.000009558 -0.000000328 0.000001283 11 1 0.000008753 0.000001038 0.000006937 12 1 0.000011745 -0.000000546 0.000004369 13 1 0.000011738 0.000000470 0.000006029 14 1 0.000013339 -0.000000025 0.000006478 15 6 -0.000095824 -0.000000115 -0.000029864 16 6 -0.000230901 -0.000000434 -0.000121145 17 6 -0.000230157 -0.000000015 -0.000120614 18 1 -0.000004230 -0.000000075 -0.000012418 19 1 -0.000024625 0.000001278 -0.000011187 20 1 -0.000024464 -0.000001220 -0.000011153 21 1 -0.000001201 0.000000033 0.000005356 22 8 -0.000205628 -0.000004530 -0.000093724 23 8 -0.000207300 0.000004213 -0.000094628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230901 RMS 0.000078820 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009528452 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08773 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872693 0.732934 1.553884 2 6 0 0.872979 -0.728927 1.556841 3 6 0 1.548088 -1.420707 0.627124 4 6 0 2.349692 -0.773319 -0.462569 5 6 0 2.353315 0.769733 -0.462794 6 6 0 1.548938 1.421217 0.622397 7 1 0 1.551696 -2.509397 0.612016 8 1 0 0.300234 -1.221933 2.339173 9 1 0 0.298492 1.228883 2.333284 10 1 0 3.396386 -1.138701 -0.391171 11 1 0 1.973669 -1.138075 -1.441112 12 1 0 3.401282 1.130328 -0.385296 13 1 0 1.984835 1.135840 -1.443645 14 1 0 1.552198 2.509837 0.602933 15 6 0 -2.501348 0.001564 0.344012 16 6 0 -1.175140 -0.674258 -1.394750 17 6 0 -1.174039 0.671198 -1.396305 18 1 0 -2.074822 0.002413 1.356195 19 1 0 -0.718090 -1.452207 -1.964880 20 1 0 -0.715578 1.447066 -1.968142 21 1 0 -3.595587 0.002351 0.269410 22 8 0 -1.992034 1.167193 -0.369375 23 8 0 -1.993883 -1.166544 -0.366623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439921 1.341159 0.000000 4 C 2.918289 2.502134 1.499704 0.000000 5 C 2.502116 2.918270 2.575721 1.543056 0.000000 6 C 1.341159 2.439923 2.841928 2.575723 1.499698 7 H 3.443962 2.126834 1.088801 2.192145 3.542669 8 H 2.183093 1.087720 2.127854 3.500185 4.004109 9 H 1.087720 2.183098 3.390103 4.004126 3.500166 10 H 3.695305 3.214070 2.129003 1.110931 2.176062 11 H 3.699030 3.219727 2.130399 1.109949 2.177377 12 H 3.211247 3.690670 3.311661 2.176163 1.110977 13 H 3.222479 3.703579 3.318850 2.177273 1.109901 14 H 2.126833 3.443961 3.930620 3.542655 2.192150 15 C 3.658256 3.659324 4.301272 4.978314 4.980840 16 C 3.855937 3.593003 3.472914 3.647358 3.924748 17 C 3.591174 3.856385 3.985010 3.921119 3.650121 18 H 3.043120 3.043788 3.960087 4.846235 4.848288 19 H 4.437018 3.931559 3.443116 3.482688 4.077599 20 H 3.929027 4.436661 4.481485 4.073419 3.484674 21 H 4.706288 4.707476 5.348873 6.040182 6.042717 22 O 3.477666 3.938766 4.496966 4.756560 4.364489 23 O 3.938733 3.479960 3.687505 4.362393 4.759889 6 7 8 9 10 6 C 0.000000 7 H 3.930628 0.000000 8 H 3.390106 2.491343 0.000000 9 H 2.127848 4.302094 2.450823 0.000000 10 H 3.315654 2.507603 4.128905 4.756580 0.000000 11 H 3.314882 2.504779 4.134969 4.759703 1.768191 12 H 2.128671 4.202760 4.751038 4.126463 2.269042 13 H 2.130722 4.207268 4.765153 4.137342 2.876407 14 H 1.088799 5.019242 4.302098 2.491332 4.207268 15 C 4.300898 4.775345 3.650545 3.647275 6.051773 16 C 3.985034 3.851036 4.052019 4.437541 4.703374 17 C 3.471641 4.645338 4.439732 4.048356 5.017451 18 H 3.960189 4.473770 2.847132 2.844565 5.855727 19 H 4.482185 3.593046 4.428870 5.166807 4.416306 20 H 3.440871 5.239403 5.168016 4.424726 5.106983 21 H 5.348263 5.737663 4.578233 4.574692 7.115198 22 O 3.686004 5.199853 4.277692 3.543258 5.861117 23 O 4.497360 3.915625 3.547869 4.275810 5.390396 11 12 13 14 15 11 H 0.000000 12 H 2.880708 0.000000 13 H 2.273944 1.768178 0.000000 14 H 4.202740 2.509732 2.502703 0.000000 15 C 4.950881 6.053680 4.960659 4.773856 0.000000 16 C 3.183123 5.021869 3.642017 4.644090 2.288855 17 C 3.630915 4.708132 3.193215 3.848365 2.288855 18 H 5.051328 5.855997 5.060096 4.473237 1.098381 19 H 2.760178 5.112123 3.778290 5.238861 3.259516 20 H 3.767329 4.422019 2.768427 3.589250 3.259526 21 H 5.936587 7.117383 5.946466 5.735714 1.096779 22 O 4.710593 5.393466 4.119530 3.912755 1.458428 23 O 4.110572 5.863768 4.721349 5.199087 1.458424 16 17 18 19 20 16 C 0.000000 17 C 1.345457 0.000000 18 H 2.972374 2.972362 0.000000 19 H 1.067309 2.244998 3.871199 0.000000 20 H 2.244993 1.067313 3.871148 2.899276 0.000000 21 H 3.014264 3.014275 1.869179 3.922725 3.922791 22 O 2.260454 1.403465 2.083545 3.321119 2.064879 23 O 1.403470 2.260460 2.083534 2.064867 3.321127 21 22 23 21 H 0.000000 22 O 2.082375 0.000000 23 O 2.082380 2.333739 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413019 0.7781786 0.7548662 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2157751030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000002 -0.000027 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561427610484E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132840 0.000000202 0.000065149 2 6 0.000141323 0.000000243 0.000071420 3 6 0.000135704 -0.000000002 0.000065431 4 6 0.000106506 -0.000000825 0.000045006 5 6 0.000122481 -0.000000297 0.000056830 6 6 0.000127500 0.000000462 0.000060735 7 1 0.000012289 0.000000270 0.000006158 8 1 0.000013320 0.000000140 0.000006561 9 1 0.000011268 0.000000088 0.000005468 10 1 0.000006931 -0.000000449 0.000000241 11 1 0.000006773 0.000001524 0.000006394 12 1 0.000010392 -0.000000892 0.000005009 13 1 0.000011383 0.000000825 0.000004929 14 1 0.000010578 0.000000011 0.000005024 15 6 -0.000077320 -0.000000222 -0.000024595 16 6 -0.000194644 -0.000000535 -0.000100500 17 6 -0.000193576 -0.000000071 -0.000099681 18 1 -0.000003870 -0.000000110 -0.000011403 19 1 -0.000021254 0.000001412 -0.000008865 20 1 -0.000021029 -0.000001290 -0.000008841 21 1 0.000000393 0.000000041 0.000004498 22 8 -0.000167793 -0.000004744 -0.000076819 23 8 -0.000170195 0.000004221 -0.000078148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194644 RMS 0.000065353 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011556588 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34561 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881995 0.732961 1.558337 2 6 0 0.883160 -0.728894 1.561947 3 6 0 1.557870 -1.420681 0.631953 4 6 0 2.357154 -0.773303 -0.459436 5 6 0 2.362460 0.769741 -0.458432 6 6 0 1.557945 1.421232 0.626634 7 1 0 1.562460 -2.509381 0.617547 8 1 0 0.311700 -1.221837 2.345253 9 1 0 0.307657 1.228863 2.337660 10 1 0 3.403628 -1.139912 -0.391651 11 1 0 1.977505 -1.136829 -1.437086 12 1 0 3.410727 1.129233 -0.379846 13 1 0 1.995024 1.136923 -1.439286 14 1 0 1.560928 2.509852 0.606930 15 6 0 -2.507005 0.001545 0.342541 16 6 0 -1.188913 -0.674289 -1.402370 17 6 0 -1.187702 0.671174 -1.403849 18 1 0 -2.075393 0.002305 1.352586 19 1 0 -0.734600 -1.452219 -1.974736 20 1 0 -0.731782 1.447008 -1.977792 21 1 0 -3.601597 0.002422 0.273374 22 8 0 -2.001118 1.167171 -0.373323 23 8 0 -2.003131 -1.166560 -0.370683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461860 0.000000 3 C 2.439912 1.341154 0.000000 4 C 2.918275 2.502123 1.499694 0.000000 5 C 2.502096 2.918247 2.575704 1.543054 0.000000 6 C 1.341155 2.439915 2.841918 2.575707 1.499684 7 H 3.443966 2.126847 1.088805 2.192121 3.542650 8 H 2.183050 1.087717 2.127881 3.500192 4.004079 9 H 1.087717 2.183059 3.390067 4.004104 3.500162 10 H 3.697125 3.215314 2.129182 1.110903 2.176066 11 H 3.697136 3.218416 2.130161 1.109993 2.177376 12 H 3.210617 3.689416 3.310419 2.176234 1.110978 13 H 3.223005 3.704715 3.320011 2.177202 1.109913 14 H 2.126844 3.443966 3.930614 3.542629 2.192131 15 C 3.674024 3.676100 4.316213 4.990351 4.994334 16 C 3.877473 3.617132 3.498627 3.670629 3.948227 17 C 3.614140 3.878737 4.007307 3.942643 3.675212 18 H 3.053250 3.054753 3.967972 4.851027 4.854203 19 H 4.457690 3.955815 3.471490 3.509417 4.102203 20 H 3.952005 4.457840 4.502989 4.095938 3.513044 21 H 4.720955 4.723164 5.364131 6.053550 6.057582 22 O 3.497455 3.957195 4.513752 4.771518 4.382466 23 O 3.956419 3.501041 3.708178 4.378883 4.776542 6 7 8 9 10 6 C 0.000000 7 H 3.930626 0.000000 8 H 3.390073 2.491413 0.000000 9 H 2.127871 4.302068 2.450715 0.000000 10 H 3.317063 2.506755 4.130057 4.758704 0.000000 11 H 3.313404 2.505529 4.133790 4.757478 1.768268 12 H 2.128630 4.201237 4.749490 4.125991 2.269187 13 H 2.130702 4.208706 4.766557 4.137750 2.875010 14 H 1.088802 5.019244 4.302074 2.491394 4.208739 15 C 4.315094 4.789669 3.667781 3.661848 6.064449 16 C 4.006656 3.875266 4.073859 4.455281 4.725441 17 C 3.496287 4.665336 4.459536 4.067678 5.038342 18 H 3.967557 4.481387 2.860441 2.855476 5.862311 19 H 4.503289 3.621327 4.450857 5.183750 4.441692 20 H 3.467931 5.258549 5.186550 4.444225 5.129290 21 H 5.362712 5.752834 4.594059 4.587777 7.128840 22 O 3.705589 5.215165 4.295014 3.561415 5.876584 23 O 4.513599 3.936141 3.569006 4.291028 5.406866 11 12 13 14 15 11 H 0.000000 12 H 2.882172 0.000000 13 H 2.273821 1.768244 0.000000 14 H 4.201169 2.510297 2.502074 0.000000 15 C 4.957197 6.067378 4.973154 4.786396 0.000000 16 C 3.200212 5.045288 3.663237 4.662367 2.288850 17 C 3.645342 4.733281 3.216819 3.870263 2.288851 18 H 5.050335 5.862491 5.064603 4.479579 1.098399 19 H 2.782814 5.137247 3.800160 5.256658 3.259543 20 H 3.782699 4.451380 2.796714 3.614823 3.259559 21 H 5.945583 7.132256 5.961750 5.748924 1.096775 22 O 4.719052 5.411981 4.135981 3.930885 1.458447 23 O 4.121113 5.880528 4.736370 5.212893 1.458440 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972105 2.972089 0.000000 19 H 1.067323 2.244997 3.870974 0.000000 20 H 2.244990 1.067329 3.870901 2.899230 0.000000 21 H 3.014482 3.014497 1.869223 3.922965 3.923062 22 O 2.260440 1.403439 2.083553 3.321114 2.064907 23 O 1.403446 2.260448 2.083536 2.064887 3.321124 21 22 23 21 H 0.000000 22 O 2.082400 0.000000 23 O 2.082408 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388866 0.7713104 0.7488513 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7282607675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000360 0.000001 0.000166 Rot= 1.000000 -0.000005 -0.000025 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561798828808E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103132 0.000000190 0.000049259 2 6 0.000117436 0.000000588 0.000059865 3 6 0.000114195 0.000000154 0.000054554 4 6 0.000082172 -0.000001086 0.000032205 5 6 0.000109515 -0.000000898 0.000052389 6 6 0.000100567 0.000000591 0.000046709 7 1 0.000010715 0.000000498 0.000005434 8 1 0.000011578 0.000000298 0.000005551 9 1 0.000008111 0.000000084 0.000003679 10 1 0.000003019 -0.000000449 -0.000001662 11 1 0.000004433 0.000002789 0.000007058 12 1 0.000008921 -0.000001842 0.000006432 13 1 0.000012287 0.000001203 0.000004578 14 1 0.000007844 -0.000000013 0.000003513 15 6 -0.000060141 -0.000000425 -0.000019601 16 6 -0.000163079 -0.000000716 -0.000082458 17 6 -0.000161451 -0.000000196 -0.000081138 18 1 -0.000003440 -0.000000171 -0.000010733 19 1 -0.000018416 0.000001631 -0.000006749 20 1 -0.000018072 -0.000001371 -0.000006756 21 1 0.000002086 0.000000037 0.000003892 22 8 -0.000133801 -0.000005202 -0.000061917 23 8 -0.000137612 0.000004306 -0.000064102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163079 RMS 0.000053556 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 = 0.000000022 at pt 44 Maximum DWI gradient std dev = 0.015057912 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 11.60344 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001302 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637513 0.700396 1.450753 2 6 0 0.636161 -0.696292 1.452387 3 6 0 1.014298 -1.352432 0.275512 4 6 0 2.118538 -0.773260 -0.577776 5 6 0 2.120563 0.769517 -0.579094 6 6 0 1.017921 1.353123 0.272974 7 1 0 0.870350 -2.428824 0.187957 8 1 0 0.185983 -1.248518 2.272042 9 1 0 0.187980 1.255316 2.268987 10 1 0 3.089416 -1.140674 -0.182951 11 1 0 2.058062 -1.159124 -1.612522 12 1 0 3.092380 1.134957 -0.184651 13 1 0 2.061481 1.153889 -1.614464 14 1 0 0.874965 2.429244 0.181810 15 6 0 -2.365521 0.001320 0.323282 16 6 0 -0.571958 -0.708029 -0.947141 17 6 0 -0.571865 0.705387 -0.949676 18 1 0 -2.200459 0.002941 1.408679 19 1 0 -0.272654 -1.410002 -1.704415 20 1 0 -0.270573 1.405346 -1.707801 21 1 0 -3.410917 0.001376 -0.009939 22 8 0 -1.710647 1.164095 -0.250266 23 8 0 -1.711868 -1.163637 -0.246886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396690 0.000000 3 C 2.395258 1.399479 0.000000 4 C 2.912049 2.514941 1.510923 0.000000 5 C 2.514855 2.911866 2.541032 1.542779 0.000000 6 C 1.399260 2.395174 2.705559 2.540992 1.510773 7 H 3.382437 2.157612 1.089498 2.210252 3.518634 8 H 2.162558 1.086024 2.164032 3.475932 3.992999 9 H 1.086058 2.162516 3.384833 3.993274 3.475981 10 H 3.474242 2.981655 2.135684 1.110623 2.178173 11 H 3.854793 3.410232 2.165984 1.106005 2.188958 12 H 2.981570 3.473670 3.273726 2.178120 1.110658 13 H 3.410117 3.854904 3.309116 2.189037 1.105994 14 H 2.157664 3.382361 3.785402 3.518448 2.210245 15 C 3.283004 3.282017 3.641168 4.638821 4.639974 16 C 3.032553 2.686526 2.103887 2.716515 3.093262 17 C 2.687877 3.032151 2.872563 3.092406 2.718567 18 H 2.922722 2.921858 3.668210 4.816870 4.817688 19 H 3.903495 3.361655 2.362132 2.718925 3.426972 20 H 3.361256 3.902029 3.631771 3.425074 2.719520 21 H 4.360280 4.359355 4.636465 5.612252 5.613488 22 O 2.936383 3.444935 3.746289 4.303867 3.865487 23 O 3.446185 2.935844 2.782180 3.864440 4.305226 6 7 8 9 10 6 C 0.000000 7 H 3.785779 0.000000 8 H 3.384809 2.490961 0.000000 9 H 2.163894 4.285930 2.503836 0.000000 10 H 3.273834 2.592519 3.803754 4.491225 0.000000 11 H 3.308833 2.502903 4.313063 4.938911 1.762868 12 H 2.135509 4.216253 4.490372 3.803994 2.275634 13 H 2.165903 4.183700 4.939027 4.312944 2.893251 14 H 1.089395 4.858073 4.285988 2.491257 4.216771 15 C 3.643841 4.049046 3.445277 3.446540 5.596138 16 C 2.874846 2.515916 3.351080 3.843918 3.765213 17 C 2.107570 3.632832 3.843377 3.352548 4.171425 18 H 3.670257 4.102866 2.829603 2.830761 5.641270 19 H 3.634626 2.434241 4.006075 4.806664 3.700122 20 H 2.363559 4.426789 4.805266 4.005948 4.482958 21 H 4.639166 4.926894 4.439298 4.440487 6.602162 22 O 2.784707 4.445521 3.972398 3.155906 5.325139 23 O 3.749144 2.908201 3.155003 3.973710 4.801765 11 12 13 14 15 11 H 0.000000 12 H 2.893344 0.000000 13 H 2.313017 1.762804 0.000000 14 H 4.182790 2.593531 2.502190 0.000000 15 C 4.966091 5.597483 4.968060 4.051614 0.000000 16 C 2.750132 4.171973 3.293488 3.634638 2.309549 17 C 3.291244 3.767823 2.752746 2.518979 2.309402 18 H 5.349118 5.642190 5.350534 4.104922 1.097878 19 H 2.345980 4.484412 3.468403 4.428846 3.237820 20 H 3.465275 3.701696 2.347429 2.435416 3.238115 21 H 5.815907 6.603666 5.818070 4.929512 1.097219 22 O 4.632091 4.803564 4.011246 2.910787 1.452536 23 O 4.009658 5.326182 4.634583 4.447952 1.452404 16 17 18 19 20 16 C 0.000000 17 C 1.413418 0.000000 18 H 2.950828 2.950863 0.000000 19 H 1.075088 2.265840 3.924818 0.000000 20 H 2.266227 1.074928 3.924748 2.815350 0.000000 21 H 3.072669 3.072289 1.864856 3.835614 3.836095 22 O 2.299369 1.412945 2.083337 3.287606 2.063110 23 O 1.413269 2.299298 2.083392 2.063110 3.288050 21 22 23 21 H 0.000000 22 O 2.073786 0.000000 23 O 2.073685 2.327735 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574686 1.0844018 0.9967682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2992541480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= -0.012775 -0.000007 -0.007469 Rot= 0.999999 0.000023 0.001651 -0.000009 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735949076324E-02 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=7.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.81D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362533 -0.005038100 0.003317809 2 6 -0.001361522 0.005050186 0.003298070 3 6 -0.010101633 0.002741426 -0.011246919 4 6 0.000676689 -0.000107983 0.000136502 5 6 0.000686179 0.000113603 0.000138938 6 6 -0.010110516 -0.002767810 -0.011245468 7 1 -0.000015570 0.000080233 0.000060955 8 1 0.000801142 -0.000163506 0.000281278 9 1 0.000801364 0.000162138 0.000281798 10 1 -0.000089287 -0.000046212 0.000180389 11 1 0.000242544 0.000021609 -0.000019177 12 1 -0.000088988 0.000051066 0.000178793 13 1 0.000225850 -0.000030451 -0.000024796 14 1 -0.000010556 -0.000076591 0.000069234 15 6 0.000662255 -0.000001282 -0.000320294 16 6 0.010677767 -0.007235173 0.009108931 17 6 0.010678614 0.007242510 0.009089309 18 1 0.000011182 -0.000000454 -0.000018481 19 1 -0.001178911 0.000734837 -0.000914350 20 1 -0.001164479 -0.000729765 -0.000909313 21 1 0.000062142 0.000000169 -0.000042248 22 8 -0.000022446 -0.000486013 -0.000703370 23 8 -0.000019286 0.000485563 -0.000697592 ------------------------------------------------------------------- Cartesian Forces: Max 0.011246919 RMS 0.003914860 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 = 0.000012332 at pt 49 Maximum DWI gradient std dev = 0.024202951 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635970 0.694551 1.454523 2 6 0 0.634621 -0.690437 1.456139 3 6 0 1.002357 -1.349138 0.262434 4 6 0 2.119403 -0.773388 -0.577586 5 6 0 2.121423 0.769649 -0.578913 6 6 0 1.005971 1.349799 0.259905 7 1 0 0.870488 -2.428323 0.189016 8 1 0 0.197106 -1.251254 2.276596 9 1 0 0.199118 1.258037 2.273552 10 1 0 3.088386 -1.141353 -0.180538 11 1 0 2.061369 -1.158698 -1.613012 12 1 0 3.091340 1.135701 -0.182291 13 1 0 2.064630 1.153371 -1.614995 14 1 0 0.875128 2.428754 0.182925 15 6 0 -2.364714 0.001319 0.322903 16 6 0 -0.559509 -0.716164 -0.936289 17 6 0 -0.559411 0.713539 -0.938839 18 1 0 -2.200314 0.002938 1.408435 19 1 0 -0.288347 -1.402200 -1.720115 20 1 0 -0.286134 1.397579 -1.723432 21 1 0 -3.410102 0.001380 -0.010531 22 8 0 -1.710715 1.163678 -0.250877 23 8 0 -1.711936 -1.163219 -0.247491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384989 0.000000 3 C 2.394155 1.412107 0.000000 4 C 2.912882 2.519423 1.511592 0.000000 5 C 2.519339 2.912707 2.539572 1.543039 0.000000 6 C 1.411865 2.394042 2.698940 2.539497 1.511431 7 H 3.377698 2.163673 1.089689 2.210492 3.518746 8 H 2.157443 1.085857 2.171373 3.474181 3.992615 9 H 1.085894 2.157401 3.389269 3.992890 3.474238 10 H 3.472508 2.983789 2.142642 1.109943 2.178451 11 H 3.856950 3.416806 2.162191 1.106317 2.188947 12 H 2.983725 3.471988 3.276591 2.178426 1.109974 13 H 3.416654 3.856995 3.303893 2.188976 1.106316 14 H 2.163705 3.377613 3.780869 3.518566 2.210492 15 C 3.281043 3.280055 3.628300 4.638788 4.639938 16 C 3.022461 2.674008 2.068096 2.703426 3.085896 17 C 2.675347 3.022049 2.852510 3.085044 2.705469 18 H 2.919753 2.918887 3.660400 4.817355 4.818174 19 H 3.915233 3.383351 2.366270 2.738254 3.438933 20 H 3.382886 3.913728 3.626062 3.436956 2.738713 21 H 4.358621 4.357697 4.622576 5.612241 5.613472 22 O 2.938605 3.442709 3.733429 4.304506 3.866283 23 O 3.443954 2.938061 2.768028 3.865241 4.305863 6 7 8 9 10 6 C 0.000000 7 H 3.781215 0.000000 8 H 3.389216 2.489362 0.000000 9 H 2.171222 4.287806 2.509294 0.000000 10 H 3.276627 2.590739 3.795930 4.486368 0.000000 11 H 3.303671 2.505484 4.314289 4.941049 1.762681 12 H 2.142462 4.215723 4.485562 3.796193 2.277057 13 H 2.162080 4.184371 4.941087 4.314149 2.893355 14 H 1.089582 4.857083 4.287847 2.489636 4.216193 15 C 3.630962 4.048163 3.456701 3.457977 5.594234 16 C 2.854787 2.498538 3.343863 3.843964 3.749544 17 C 2.071771 3.631524 3.843404 3.345340 4.161979 18 H 3.662433 4.102175 2.841536 2.842705 5.639555 19 H 3.628944 2.457765 4.028914 4.823262 3.720304 20 H 2.367581 4.430887 4.821831 4.028749 4.496007 21 H 4.625265 4.926128 4.451067 4.452268 6.600386 22 O 2.770545 4.445064 3.982436 3.166876 5.324424 23 O 3.736272 2.908598 3.165945 3.983749 4.800838 11 12 13 14 15 11 H 0.000000 12 H 2.893452 0.000000 13 H 2.312072 1.762693 0.000000 14 H 4.183583 2.591711 2.504801 0.000000 15 C 4.968261 5.595585 4.970086 4.050754 0.000000 16 C 2.742771 4.162525 3.292705 3.633363 2.314975 17 C 3.290633 3.752142 2.745219 2.501643 2.314816 18 H 5.351680 5.640493 5.352977 4.104241 1.097912 19 H 2.364726 4.497569 3.475412 4.432994 3.233433 20 H 3.472393 3.721697 2.365901 2.458871 3.233809 21 H 5.818138 6.601889 5.820144 4.928769 1.097276 22 O 4.634378 4.802627 4.014244 2.911217 1.451901 23 O 4.012792 5.325481 4.636712 4.447519 1.451764 16 17 18 19 20 16 C 0.000000 17 C 1.429705 0.000000 18 H 2.950775 2.950799 0.000000 19 H 1.076363 2.271611 3.926557 0.000000 20 H 2.272055 1.076185 3.926537 2.799781 0.000000 21 H 3.081846 3.081456 1.864686 3.825973 3.826562 22 O 2.308435 1.414716 2.083348 3.281086 2.062173 23 O 1.415057 2.308354 2.083392 2.062120 3.281615 21 22 23 21 H 0.000000 22 O 2.072829 0.000000 23 O 2.072730 2.326900 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604725 1.0870228 0.9989609 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4144571145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000037 0.000000 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111853805066E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.68D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002606664 -0.008956245 0.006245017 2 6 -0.002597889 0.008970782 0.006215706 3 6 -0.021181962 0.005884101 -0.022579607 4 6 0.001433843 -0.000199585 0.000271100 5 6 0.001422532 0.000196784 0.000261027 6 6 -0.021152887 -0.005915251 -0.022531023 7 1 0.000003590 0.000134507 0.000148851 8 1 0.001688324 -0.000393373 0.000632784 9 1 0.001690975 0.000390720 0.000634591 10 1 -0.000189228 -0.000126162 0.000385149 11 1 0.000498305 0.000082579 -0.000077134 12 1 -0.000189142 0.000130458 0.000379607 13 1 0.000489642 -0.000087198 -0.000078860 14 1 -0.000001896 -0.000135486 0.000147129 15 6 0.001490068 -0.000003246 -0.000684410 16 6 0.021877841 -0.013973194 0.018813412 17 6 0.021857443 0.013997967 0.018761756 18 1 0.000020605 0.000000334 -0.000032348 19 1 -0.002290272 0.001355712 -0.001988458 20 1 -0.002286363 -0.001351922 -0.001989466 21 1 0.000130257 0.000000020 -0.000094837 22 8 -0.000051820 -0.000994873 -0.001425891 23 8 -0.000055303 0.000992572 -0.001414095 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579607 RMS 0.007923098 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 = 0.000013052 at pt 13 Maximum DWI gradient std dev = 0.010871040 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634488 0.689528 1.458076 2 6 0 0.633144 -0.685406 1.459674 3 6 0 0.990038 -1.345738 0.249402 4 6 0 2.120204 -0.773493 -0.577426 5 6 0 2.122218 0.769751 -0.578758 6 6 0 0.993667 1.346381 0.246899 7 1 0 0.870546 -2.427627 0.189985 8 1 0 0.208842 -1.254200 2.281216 9 1 0 0.210873 1.260965 2.278185 10 1 0 3.087005 -1.142303 -0.177792 11 1 0 2.064844 -1.158090 -1.613577 12 1 0 3.089961 1.136676 -0.179580 13 1 0 2.068055 1.152737 -1.615569 14 1 0 0.875141 2.428051 0.183873 15 6 0 -2.363817 0.001318 0.322505 16 6 0 -0.546879 -0.724116 -0.925349 17 6 0 -0.546789 0.721507 -0.927929 18 1 0 -2.200167 0.002941 1.408208 19 1 0 -0.303569 -1.393576 -1.734477 20 1 0 -0.301348 1.388966 -1.737808 21 1 0 -3.409183 0.001379 -0.011211 22 8 0 -1.710724 1.163238 -0.251490 23 8 0 -1.711945 -1.162780 -0.248099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374935 0.000000 3 C 2.393661 1.424138 0.000000 4 C 2.913940 2.523665 1.512741 0.000000 5 C 2.523582 2.913766 2.538302 1.543246 0.000000 6 C 1.423873 2.393524 2.692122 2.538201 1.512560 7 H 3.373489 2.168826 1.090089 2.210594 3.518647 8 H 2.153326 1.085583 2.178742 3.472207 3.992097 9 H 1.085620 2.153285 3.393813 3.992378 3.472270 10 H 3.470808 2.985211 2.149686 1.109248 2.178885 11 H 3.859360 3.423166 2.158960 1.106612 2.188770 12 H 2.985164 3.470315 3.279646 2.178865 1.109280 13 H 3.423006 3.859386 3.298881 2.188795 1.106611 14 H 2.168863 3.373402 3.776106 3.518471 2.210603 15 C 3.279175 3.278188 3.615003 4.638605 4.639750 16 C 3.012429 2.661256 2.031887 2.690134 3.078286 17 C 2.662603 3.012025 2.832216 3.077456 2.692183 18 H 2.917046 2.916182 3.652283 4.817800 4.818615 19 H 3.925770 3.403166 2.368857 2.756438 3.449655 20 H 3.402746 3.924307 3.618741 3.447699 2.756900 21 H 4.357021 4.356097 4.608231 5.612054 5.613280 22 O 2.940584 3.440825 3.720210 4.305017 3.866960 23 O 3.442067 2.940037 2.753488 3.865924 4.306370 6 7 8 9 10 6 C 0.000000 7 H 3.776445 0.000000 8 H 3.393732 2.487575 0.000000 9 H 2.178574 4.289693 2.515168 0.000000 10 H 3.279630 2.588437 3.787224 4.481033 0.000000 11 H 3.298661 2.508168 4.315483 4.943162 1.762538 12 H 2.149490 4.215049 4.480251 3.787506 2.278982 13 H 2.158841 4.184861 4.943172 4.315340 2.893557 14 H 1.089968 4.855684 4.289729 2.487867 4.215516 15 C 3.617681 4.047029 3.468638 3.469932 5.591925 16 C 2.834502 2.480930 3.336789 3.844134 3.733474 17 C 2.035607 3.629824 3.843567 3.338298 4.152223 18 H 3.654319 4.101342 2.854097 2.855276 5.637478 19 H 3.621607 2.480195 4.050652 4.838667 3.739305 20 H 2.370220 4.433521 4.837270 4.050551 4.507983 21 H 4.610937 4.925103 4.463385 4.464605 6.598198 22 O 2.756023 4.444341 3.992911 3.178261 5.323453 23 O 3.723070 2.908783 3.177297 3.994231 4.799508 11 12 13 14 15 11 H 0.000000 12 H 2.893642 0.000000 13 H 2.310831 1.762558 0.000000 14 H 4.184092 2.589435 2.507481 0.000000 15 C 4.970481 5.593284 4.972263 4.049580 0.000000 16 C 2.735523 4.152748 3.291939 3.631620 2.320487 17 C 3.289928 3.736087 2.737923 2.484005 2.320312 18 H 5.354390 5.638429 5.355649 4.103373 1.097968 19 H 2.383160 4.509537 3.481731 4.435567 3.228239 20 H 3.478763 3.740682 2.384286 2.481267 3.228659 21 H 5.820388 6.599706 5.822348 4.927699 1.097340 22 O 4.636675 4.801296 4.017461 2.911355 1.451227 23 O 4.016053 5.324518 4.638965 4.446760 1.451086 16 17 18 19 20 16 C 0.000000 17 C 1.445625 0.000000 18 H 2.950841 2.950853 0.000000 19 H 1.077991 2.276676 3.927316 0.000000 20 H 2.277167 1.077797 3.927340 2.782544 0.000000 21 H 3.091080 3.090672 1.864530 3.815807 3.816435 22 O 2.317482 1.416841 2.083373 3.273626 2.060688 23 O 1.417206 2.317389 2.083415 2.060609 3.274206 21 22 23 21 H 0.000000 22 O 2.071814 0.000000 23 O 2.071714 2.326020 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634986 1.0897408 1.0011827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5407502605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173038572389E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.36D-06 Max=8.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.74D-07 Max=2.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.72D-08 Max=5.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.85D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003405707 -0.010441105 0.007926489 2 6 -0.003398040 0.010457048 0.007885407 3 6 -0.030317222 0.008545187 -0.031000245 4 6 0.001784281 -0.000217351 0.000300922 5 6 0.001771300 0.000211803 0.000289699 6 6 -0.030282894 -0.008588981 -0.030938733 7 1 -0.000027130 0.000206246 0.000165453 8 1 0.002458171 -0.000606337 0.000905078 9 1 0.002462433 0.000602299 0.000908060 10 1 -0.000339884 -0.000223523 0.000618074 11 1 0.000754389 0.000137190 -0.000123679 12 1 -0.000339161 0.000228162 0.000611497 13 1 0.000745991 -0.000141596 -0.000124879 14 1 -0.000037375 -0.000206989 0.000160531 15 6 0.002324667 -0.000003313 -0.001002184 16 6 0.030708482 -0.018529410 0.026402541 17 6 0.030692876 0.018572699 0.026337101 18 1 0.000032687 0.000000558 -0.000044885 19 1 -0.003038217 0.001939991 -0.002579911 20 1 -0.003040316 -0.001938400 -0.002584950 21 1 0.000198328 -0.000000206 -0.000145238 22 8 0.000146093 -0.001452124 -0.001989727 23 8 0.000146248 0.001448153 -0.001976421 ------------------------------------------------------------------- Cartesian Forces: Max 0.031000245 RMS 0.010976402 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 = 0.000017669 at pt 28 Maximum DWI gradient std dev = 0.006656725 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633114 0.685476 1.461226 2 6 0 0.631772 -0.681348 1.462806 3 6 0 0.977208 -1.342098 0.236523 4 6 0 2.120878 -0.773567 -0.577319 5 6 0 2.122888 0.769823 -0.578655 6 6 0 0.980848 1.342722 0.234043 7 1 0 0.870223 -2.426614 0.190594 8 1 0 0.221284 -1.257397 2.285837 9 1 0 0.223338 1.264142 2.282822 10 1 0 3.085076 -1.143540 -0.174438 11 1 0 2.068769 -1.157386 -1.614205 12 1 0 3.088037 1.137935 -0.176257 13 1 0 2.071943 1.152013 -1.616201 14 1 0 0.874763 2.427032 0.184456 15 6 0 -2.362790 0.001317 0.322076 16 6 0 -0.534012 -0.731623 -0.914228 17 6 0 -0.533925 0.729035 -0.916832 18 1 0 -2.199987 0.002943 1.407979 19 1 0 -0.318052 -1.384155 -1.747194 20 1 0 -0.315852 1.379547 -1.750558 21 1 0 -3.408138 0.001378 -0.011966 22 8 0 -1.710627 1.162768 -0.252114 23 8 0 -1.711847 -1.162311 -0.248719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366826 0.000000 3 C 2.393606 1.435161 0.000000 4 C 2.915118 2.527460 1.514446 0.000000 5 C 2.527380 2.914942 2.537185 1.543392 0.000000 6 C 1.434875 2.393443 2.684823 2.537056 1.514247 7 H 3.369841 2.172864 1.090748 2.210519 3.518256 8 H 2.150428 1.085224 2.185928 3.469900 3.991369 9 H 1.085261 2.150390 3.398256 3.991657 3.469970 10 H 3.468834 2.985447 2.156716 1.108544 2.179485 11 H 3.862061 3.429223 2.156575 1.106872 2.188476 12 H 2.985417 3.468365 3.282765 2.179469 1.108577 13 H 3.429058 3.862071 3.294179 2.188499 1.106872 14 H 2.172914 3.369756 3.770881 3.518087 2.210542 15 C 3.277373 3.276385 3.601065 4.638172 4.639312 16 C 3.002188 2.647994 1.995168 2.676511 3.070190 17 C 2.649347 3.001785 2.811288 3.069375 2.678559 18 H 2.914644 2.913781 3.643626 4.818117 4.818928 19 H 3.934724 3.420557 2.369516 2.773051 3.458800 20 H 3.420209 3.933318 3.609411 3.456884 2.773548 21 H 4.355456 4.354531 4.593249 5.611611 5.612832 22 O 2.942187 3.439266 3.706424 4.305297 3.867411 23 O 3.440505 2.941632 2.738394 3.866379 4.306645 6 7 8 9 10 6 C 0.000000 7 H 3.771209 0.000000 8 H 3.398148 2.485605 0.000000 9 H 2.185747 4.291568 2.521541 0.000000 10 H 3.282702 2.585557 3.777198 4.474886 0.000000 11 H 3.293954 2.510927 4.316657 4.945324 1.762385 12 H 2.156508 4.214177 4.474125 3.777499 2.281478 13 H 2.156447 4.185118 4.945310 4.316514 2.893904 14 H 1.090616 4.853653 4.291603 2.485923 4.214650 15 C 3.603752 4.045307 3.481114 3.482428 5.588959 16 C 2.813580 2.462824 3.329763 3.844188 3.716822 17 C 1.998916 3.627141 3.843611 3.331302 4.141842 18 H 3.645661 4.100118 2.867341 2.868532 5.634746 19 H 3.612244 2.500749 4.070908 4.852588 3.756693 20 H 2.370955 4.434153 4.851234 4.070897 4.518455 21 H 4.595968 4.923469 4.476284 4.477526 6.595382 22 O 2.740943 4.443022 4.003832 3.190046 5.322017 23 O 3.709293 2.908358 3.189046 4.005161 4.797535 11 12 13 14 15 11 H 0.000000 12 H 2.893976 0.000000 13 H 2.309402 1.762409 0.000000 14 H 4.184362 2.586593 2.510235 0.000000 15 C 4.972976 5.590326 4.974723 4.047812 0.000000 16 C 2.728683 4.142353 3.291178 3.628892 2.325957 17 C 3.289214 3.719443 2.731039 2.465853 2.325772 18 H 5.357447 5.635708 5.358676 4.102110 1.098040 19 H 2.401255 4.519981 3.487317 4.436128 3.222168 20 H 3.484399 3.758092 2.402371 2.501813 3.222621 21 H 5.822921 6.596896 5.824844 4.926015 1.097423 22 O 4.639207 4.799328 4.021030 2.910876 1.450510 23 O 4.019656 5.323089 4.641462 4.445400 1.450366 16 17 18 19 20 16 C 0.000000 17 C 1.460661 0.000000 18 H 2.950882 2.950885 0.000000 19 H 1.079940 2.280718 3.926938 0.000000 20 H 2.281246 1.079732 3.927004 2.763705 0.000000 21 H 3.100317 3.099898 1.864370 3.805174 3.805823 22 O 2.326271 1.419367 2.083405 3.265172 2.058574 23 O 1.419750 2.326170 2.083446 2.058472 3.265787 21 22 23 21 H 0.000000 22 O 2.070758 0.000000 23 O 2.070658 2.325082 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668084 1.0926557 1.0035085 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6902574388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250172773585E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-06 Max=6.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.35D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.09D-09 Max=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003722383 -0.009906289 0.008237536 2 6 -0.003720293 0.009919578 0.008188667 3 6 -0.037028555 0.010674855 -0.036092987 4 6 0.001680687 -0.000170831 0.000213093 5 6 0.001668225 0.000163733 0.000201761 6 6 -0.037010811 -0.010731526 -0.036037417 7 1 -0.000133868 0.000308110 0.000093972 8 1 0.003050345 -0.000772964 0.001063383 9 1 0.003056086 0.000767637 0.001067319 10 1 -0.000536753 -0.000327394 0.000880442 11 1 0.000996301 0.000176047 -0.000155115 12 1 -0.000535513 0.000332678 0.000873159 13 1 0.000987820 -0.000180703 -0.000156081 14 1 -0.000146961 -0.000309107 0.000087412 15 6 0.003114330 -0.000002341 -0.001263906 16 6 0.036709668 -0.020548455 0.031587513 17 6 0.036717010 0.020612257 0.031528698 18 1 0.000046979 0.000000603 -0.000055044 19 1 -0.003344978 0.002415177 -0.002667606 20 1 -0.003352768 -0.002415496 -0.002676534 21 1 0.000263763 -0.000000413 -0.000188462 22 8 0.000617668 -0.001821619 -0.002371274 23 8 0.000623999 0.001816461 -0.002358531 ------------------------------------------------------------------- Cartesian Forces: Max 0.037028555 RMS 0.012952595 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 = 0.000015468 at pt 45 Maximum DWI gradient std dev = 0.004617435 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03139 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631852 0.682297 1.463939 2 6 0 0.630510 -0.678166 1.465502 3 6 0 0.963895 -1.338216 0.223831 4 6 0 2.121379 -0.773611 -0.577268 5 6 0 2.123384 0.769864 -0.578608 6 6 0 0.967536 1.338819 0.221367 7 1 0 0.869373 -2.425250 0.190712 8 1 0 0.234399 -1.260811 2.290366 9 1 0 0.236479 1.267532 2.287369 10 1 0 3.082510 -1.145050 -0.170363 11 1 0 2.073199 -1.156642 -1.614864 12 1 0 3.085476 1.139467 -0.172212 13 1 0 2.076338 1.151249 -1.616864 14 1 0 0.873857 2.425662 0.184544 15 6 0 -2.361619 0.001316 0.321615 16 6 0 -0.520958 -0.738625 -0.902938 17 6 0 -0.520863 0.736062 -0.905559 18 1 0 -2.199766 0.002946 1.407741 19 1 0 -0.331433 -1.374075 -1.758025 20 1 0 -0.329272 1.369461 -1.761431 21 1 0 -3.406953 0.001376 -0.012796 22 8 0 -1.710392 1.162268 -0.252745 23 8 0 -1.711610 -1.161813 -0.249347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360464 0.000000 3 C 2.393865 1.445185 0.000000 4 C 2.916313 2.530753 1.516676 0.000000 5 C 2.530678 2.916136 2.536203 1.543477 0.000000 6 C 1.444884 2.393676 2.677038 2.536046 1.516461 7 H 3.366655 2.175879 1.091638 2.210254 3.517549 8 H 2.148631 1.084795 2.192880 3.467186 3.990353 9 H 1.084831 2.148596 3.402535 3.990646 3.467262 10 H 3.466390 2.984349 2.163615 1.107841 2.180248 11 H 3.864997 3.434959 2.155069 1.107086 2.188098 12 H 2.984336 3.465942 3.285859 2.180234 1.107874 13 H 3.434793 3.864991 3.289852 2.188121 1.107088 14 H 2.175945 3.366573 3.765159 3.517387 2.210290 15 C 3.275593 3.274600 3.586495 4.637431 4.638568 16 C 2.991670 2.634206 1.958036 2.662560 3.061580 17 C 2.635557 2.991259 2.789741 3.060772 2.664598 18 H 2.912514 2.911651 3.634434 4.818256 4.819063 19 H 3.941780 3.435222 2.367892 2.787657 3.466068 20 H 3.434962 3.940438 3.597925 3.464201 2.788209 21 H 4.353889 4.352959 4.577643 5.610855 5.612072 22 O 2.943380 3.437934 3.692067 4.305277 3.867558 23 O 3.439172 2.942813 2.722745 3.866528 4.306619 6 7 8 9 10 6 C 0.000000 7 H 3.765473 0.000000 8 H 3.402399 2.483477 0.000000 9 H 2.192690 4.293386 2.528346 0.000000 10 H 3.285752 2.582104 3.765677 4.467761 0.000000 11 H 3.289613 2.513696 4.317738 4.947482 1.762222 12 H 2.163403 4.213079 4.467020 3.765996 2.284520 13 H 2.154929 4.185145 4.947446 4.317597 2.894431 14 H 1.091494 4.850917 4.293422 2.483825 4.213560 15 C 3.589183 4.042854 3.494032 3.495369 5.585225 16 C 2.792032 2.444134 3.322715 3.844012 3.699571 17 C 1.961787 3.623321 3.843417 3.324276 4.130785 18 H 3.636460 4.098403 2.881193 2.882397 5.631229 19 H 3.600709 2.518825 4.089311 4.864753 3.772019 20 H 2.369417 4.432543 4.863447 4.089406 4.527087 21 H 4.580365 4.921066 4.489669 4.490936 6.591832 22 O 2.725298 4.440960 4.015089 3.202118 5.320001 23 O 3.694936 2.907129 3.201078 4.016428 4.794800 11 12 13 14 15 11 H 0.000000 12 H 2.894489 0.000000 13 H 2.307894 1.762248 0.000000 14 H 4.184398 2.583182 2.512998 0.000000 15 C 4.975784 5.586600 4.977500 4.045311 0.000000 16 C 2.722356 4.131290 3.290480 3.625029 2.331325 17 C 3.288555 3.702190 2.724663 2.447104 2.331135 18 H 5.360878 5.632204 5.362080 4.100356 1.098120 19 H 2.418683 4.528572 3.492069 4.434444 3.215316 20 H 3.489204 3.773462 2.419809 2.519901 3.215795 21 H 5.825778 6.593353 5.827669 4.923560 1.097522 22 O 4.642012 4.796598 4.024956 2.909592 1.449757 23 O 4.023610 5.321078 4.644234 4.443296 1.449613 16 17 18 19 20 16 C 0.000000 17 C 1.474689 0.000000 18 H 2.950857 2.950852 0.000000 19 H 1.082077 2.283694 3.925420 0.000000 20 H 2.284246 1.081859 3.925527 2.743539 0.000000 21 H 3.109489 3.109068 1.864196 3.794274 3.794931 22 O 2.334716 1.422251 2.083441 3.255831 2.055859 23 O 1.422646 2.334613 2.083482 2.055736 3.256471 21 22 23 21 H 0.000000 22 O 2.069678 0.000000 23 O 2.069578 2.324084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704878 1.0957992 1.0059657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8677921271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337081635198E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.72D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.32D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003714070 -0.008410309 0.007640400 2 6 -0.003719138 0.008418485 0.007587710 3 6 -0.041677997 0.012301266 -0.038699889 4 6 0.001230623 -0.000092279 0.000064538 5 6 0.001218610 0.000084166 0.000053224 6 6 -0.041693173 -0.012372094 -0.038663846 7 1 -0.000295761 0.000421770 -0.000038931 8 1 0.003487348 -0.000893325 0.001125603 9 1 0.003494438 0.000886853 0.001130233 10 1 -0.000757749 -0.000423475 0.001153854 11 1 0.001215349 0.000194256 -0.000170259 12 1 -0.000756318 0.000429636 0.001146238 13 1 0.001206971 -0.000199366 -0.000171143 14 1 -0.000310730 -0.000423139 -0.000046297 15 6 0.003839131 -0.000000879 -0.001472549 16 6 0.040402959 -0.020770094 0.034874709 17 6 0.040444694 0.020856459 0.034836365 18 1 0.000063347 0.000000535 -0.000063350 19 1 -0.003304831 0.002753735 -0.002427186 20 1 -0.003317366 -0.002755925 -0.002438268 21 1 0.000324469 -0.000000529 -0.000224431 22 8 0.001303376 -0.002107863 -0.002603841 23 8 0.001315819 0.002102114 -0.002592884 ------------------------------------------------------------------- Cartesian Forces: Max 0.041693173 RMS 0.014118032 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 = 0.000011443 at pt 45 Maximum DWI gradient std dev = 0.003379122 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28922 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630701 0.679848 1.466212 2 6 0 0.629356 -0.675716 1.467758 3 6 0 0.950149 -1.334116 0.211341 4 6 0 2.121667 -0.773625 -0.577271 5 6 0 2.123668 0.769876 -0.578614 6 6 0 0.953778 1.334694 0.208884 7 1 0 0.867896 -2.423529 0.190255 8 1 0 0.248167 -1.264403 2.294723 9 1 0 0.250275 1.271099 2.291743 10 1 0 3.079244 -1.146806 -0.165495 11 1 0 2.078149 -1.155912 -1.615517 12 1 0 3.082215 1.141249 -0.167372 13 1 0 2.081257 1.150498 -1.617521 14 1 0 0.872321 2.423934 0.184059 15 6 0 -2.360297 0.001316 0.321121 16 6 0 -0.507779 -0.745099 -0.891500 17 6 0 -0.507665 0.742567 -0.894129 18 1 0 -2.199492 0.002947 1.407489 19 1 0 -0.343424 -1.363501 -1.766883 20 1 0 -0.341315 1.358877 -1.770335 21 1 0 -3.405618 0.001374 -0.013703 22 8 0 -1.709988 1.161739 -0.253380 23 8 0 -1.711203 -1.161285 -0.249980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355565 0.000000 3 C 2.394326 1.454298 0.000000 4 C 2.917428 2.533519 1.519379 0.000000 5 C 2.533450 2.917249 2.535342 1.543503 0.000000 6 C 1.453985 2.394109 2.668813 2.535155 1.519149 7 H 3.363819 2.178019 1.092717 2.209801 3.516527 8 H 2.147761 1.084310 2.199572 3.463988 3.988968 9 H 1.084345 2.147729 3.406617 3.989266 3.464070 10 H 3.463307 2.981844 2.170285 1.107148 2.181161 11 H 3.868097 3.440374 2.154426 1.107246 2.187670 12 H 2.981846 3.462879 3.288854 2.181150 1.107181 13 H 3.440208 3.868077 3.285947 2.187694 1.107248 14 H 2.178102 3.363739 3.758954 3.516372 2.209852 15 C 3.273790 3.272792 3.571341 4.636339 4.637472 16 C 2.980842 2.619922 1.920613 2.648309 3.052469 17 C 2.621263 2.980412 2.767652 3.051660 2.650323 18 H 2.910607 2.909742 3.624741 4.818169 4.818973 19 H 3.946783 3.447064 2.363803 2.799965 3.471285 20 H 3.446901 3.945505 3.584289 3.469474 2.800582 21 H 4.352280 4.351343 4.561456 5.609734 5.610947 22 O 2.944154 3.436726 3.677171 4.304895 3.867332 23 O 3.437964 2.943572 2.706563 3.866302 4.306230 6 7 8 9 10 6 C 0.000000 7 H 3.759250 0.000000 8 H 3.406452 2.481213 0.000000 9 H 2.199378 4.295111 2.535504 0.000000 10 H 3.288709 2.578108 3.752532 4.459523 0.000000 11 H 3.285691 2.516422 4.318632 4.949564 1.762056 12 H 2.170076 4.211740 4.458801 3.752865 2.288058 13 H 2.154273 4.184970 4.949507 4.318494 2.895162 14 H 1.092564 4.847469 4.295148 2.481593 4.212230 15 C 3.574016 4.039583 3.507311 3.508673 5.580643 16 C 2.769934 2.424831 3.315592 3.843532 3.681737 17 C 1.924336 3.618318 3.842914 3.317168 4.119048 18 H 3.626750 4.096134 2.895582 2.896804 5.626834 19 H 3.587011 2.534037 4.105659 4.875043 3.784977 20 H 2.365409 4.428622 4.873784 4.105869 4.533672 21 H 4.564167 4.917792 4.503461 4.504757 6.587472 22 O 2.709106 4.438068 4.026582 3.214381 5.317316 23 O 3.680026 2.904964 3.213297 4.027933 4.791213 11 12 13 14 15 11 H 0.000000 12 H 2.895207 0.000000 13 H 2.306413 1.762082 0.000000 14 H 4.184231 2.579227 2.515721 0.000000 15 C 4.978910 5.582025 4.980598 4.041990 0.000000 16 C 2.716614 4.119555 3.289910 3.619983 2.336538 17 C 3.288017 3.684340 2.718864 2.427724 2.336350 18 H 5.364674 5.627819 5.365852 4.098047 1.098205 19 H 2.435163 4.535108 3.495938 4.430448 3.207845 20 H 3.493127 3.786477 2.436315 2.535136 3.208340 21 H 5.828964 6.588999 5.830825 4.920230 1.097636 22 O 4.645095 4.793019 4.029212 2.907372 1.448977 23 O 4.027891 5.318396 4.647286 4.440358 1.448834 16 17 18 19 20 16 C 0.000000 17 C 1.487668 0.000000 18 H 2.950731 2.950722 0.000000 19 H 1.084310 2.285651 3.922857 0.000000 20 H 2.286214 1.084087 3.923000 2.722381 0.000000 21 H 3.118529 3.118116 1.864008 3.783327 3.783982 22 O 2.342762 1.425428 2.083482 3.245771 2.052627 23 O 1.425828 2.342666 2.083523 2.052488 3.246426 21 22 23 21 H 0.000000 22 O 2.068587 0.000000 23 O 2.068489 2.323027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745808 1.0991888 1.0085723 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0762270895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429370712604E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.91D-07 Max=6.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.07D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522748 -0.006713205 0.006573112 2 6 -0.003534448 0.006715157 0.006519911 3 6 -0.044650659 0.013435406 -0.039619652 4 6 0.000546786 -0.000005158 -0.000091643 5 6 0.000534027 -0.000003589 -0.000103095 6 6 -0.044711321 -0.013522445 -0.039613449 7 1 -0.000487078 0.000528607 -0.000202693 8 1 0.003802340 -0.000972885 0.001116100 9 1 0.003810663 0.000965436 0.001121116 10 1 -0.000983962 -0.000502406 0.001420629 11 1 0.001403759 0.000191367 -0.000168730 12 1 -0.000982783 0.000509635 0.001413141 13 1 0.001395816 -0.000197031 -0.000169673 14 1 -0.000503247 -0.000530652 -0.000210483 15 6 0.004489360 0.000000793 -0.001631633 16 6 0.042319037 -0.019925963 0.036731302 17 6 0.042402086 0.020036336 0.036722698 18 1 0.000081763 0.000000382 -0.000070082 19 1 -0.003029493 0.002959470 -0.002016356 20 1 -0.003045219 -0.002963127 -0.002027622 21 1 0.000380076 -0.000000538 -0.000254311 22 8 0.002134096 -0.002323095 -0.002723521 23 8 0.002151149 0.002317505 -0.002715069 ------------------------------------------------------------------- Cartesian Forces: Max 0.044711321 RMS 0.014709017 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 = 0.000008370 at pt 45 Maximum DWI gradient std dev = 0.002546203 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54705 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629654 0.677979 1.468059 2 6 0 0.628304 -0.673847 1.469589 3 6 0 0.936029 -1.329834 0.199061 4 6 0 2.121711 -0.773613 -0.577319 5 6 0 2.123708 0.769861 -0.578666 6 6 0 0.939631 1.330382 0.196600 7 1 0 0.865727 -2.421476 0.189189 8 1 0 0.262585 -1.268139 2.298840 9 1 0 0.264726 1.274806 2.295879 10 1 0 3.075235 -1.148775 -0.159787 11 1 0 2.083614 -1.155245 -1.616125 12 1 0 3.078209 1.143247 -0.161692 13 1 0 2.086695 1.149810 -1.618132 14 1 0 0.870090 2.421871 0.182963 15 6 0 -2.358816 0.001317 0.320597 16 6 0 -0.494544 -0.751056 -0.879944 17 6 0 -0.494398 0.748562 -0.882570 18 1 0 -2.199153 0.002948 1.407221 19 1 0 -0.353836 -1.352599 -1.773815 20 1 0 -0.351788 1.347960 -1.777309 21 1 0 -3.404119 0.001372 -0.014688 22 8 0 -1.709390 1.161180 -0.254018 23 8 0 -1.710600 -1.160727 -0.250616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351828 0.000000 3 C 2.394898 1.462619 0.000000 4 C 2.918378 2.535754 1.522495 0.000000 5 C 2.535690 2.918197 2.534593 1.543476 0.000000 6 C 1.462301 2.394652 2.660219 2.534375 1.522255 7 H 3.361230 2.179450 1.093949 2.209182 3.515217 8 H 2.147630 1.083785 2.205993 3.460230 3.987137 9 H 1.083818 2.147602 3.410490 3.987441 3.460317 10 H 3.459449 2.977901 2.176639 1.106475 2.182207 11 H 3.871292 3.445475 2.154607 1.107345 2.187227 12 H 2.977916 3.459038 3.291688 2.182197 1.106507 13 H 3.445311 3.871260 3.282507 2.187252 1.107348 14 H 2.179551 3.361152 3.752319 3.515068 2.209247 15 C 3.271925 3.270920 3.555663 4.634857 4.635985 16 C 2.969694 2.605198 1.883023 2.633797 3.042894 17 C 2.606517 2.969236 2.745136 3.042075 2.635771 18 H 2.908868 2.907998 3.614598 4.817812 4.818613 19 H 3.949715 3.456150 2.357225 2.809833 3.474398 20 H 3.456084 3.948497 3.568625 3.472642 2.810520 21 H 4.350593 4.349648 4.544742 5.608205 5.609414 22 O 2.944513 3.435544 3.661785 4.304101 3.866674 23 O 3.436783 2.943915 2.689879 3.865644 4.305428 6 7 8 9 10 6 C 0.000000 7 H 3.752594 0.000000 8 H 3.410296 2.478829 0.000000 9 H 2.205801 4.296726 2.542948 0.000000 10 H 3.291509 2.573613 3.737659 4.450057 0.000000 11 H 3.282226 2.519077 4.319241 4.951493 1.761895 12 H 2.176444 4.210160 4.449352 3.738001 2.292024 13 H 2.154441 4.184645 4.951416 4.319106 2.896113 14 H 1.093787 4.843354 4.296764 2.479242 4.210660 15 C 3.558307 4.035452 3.520896 3.522285 5.575159 16 C 2.747397 2.404930 3.308367 3.842716 3.663350 17 C 1.886681 3.612167 3.842067 3.309946 4.106651 18 H 3.616580 4.093278 2.910464 2.911706 5.621490 19 H 3.571272 2.546216 4.119906 4.883471 3.795413 20 H 2.358896 4.422454 4.882255 4.120231 4.538121 21 H 4.547426 4.913588 4.517609 4.518936 6.582243 22 O 2.692397 4.434308 4.038237 3.226766 5.313888 23 O 3.664608 2.901789 3.225635 4.039601 4.786712 11 12 13 14 15 11 H 0.000000 12 H 2.896146 0.000000 13 H 2.305057 1.761920 0.000000 14 H 4.183912 2.574773 2.518375 0.000000 15 C 4.982341 5.576545 4.984002 4.037805 0.000000 16 C 2.711500 4.107169 3.289530 3.613788 2.341554 17 C 3.287663 3.665919 2.713686 2.407728 2.341377 18 H 5.368810 5.622483 5.369967 4.095150 1.098293 19 H 2.450505 4.539507 3.498925 4.424206 3.199937 20 H 3.496169 3.796973 2.451693 2.547339 3.200441 21 H 5.832459 6.583773 5.834294 4.915969 1.097759 22 O 4.648445 4.788523 4.033758 2.904138 1.448178 23 O 4.032457 5.314969 4.650605 4.436549 1.448038 16 17 18 19 20 16 C 0.000000 17 C 1.499620 0.000000 18 H 2.950481 2.950470 0.000000 19 H 1.086581 2.286690 3.919400 0.000000 20 H 2.287249 1.086357 3.919572 2.700562 0.000000 21 H 3.127370 3.126978 1.863806 3.772532 3.773176 22 O 2.350379 1.428824 2.083527 3.235181 2.048996 23 O 1.429222 2.350297 2.083567 2.048844 3.235841 21 22 23 21 H 0.000000 22 O 2.067496 0.000000 23 O 2.067400 2.321910 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790977 1.1028328 1.0113393 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3168705324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000096 -0.000001 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523909471353E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.47D-08 Max=5.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003232873 -0.005171642 0.005310612 2 6 -0.003249531 0.005166997 0.005259871 3 6 -0.046210581 0.014087894 -0.039348351 4 6 -0.000282225 0.000077048 -0.000222835 5 6 -0.000297586 -0.000086237 -0.000234730 6 6 -0.046326387 -0.014193545 -0.039380159 7 1 -0.000687018 0.000616114 -0.000373051 8 1 0.004020561 -0.001017539 0.001054876 9 1 0.004029994 0.001009324 0.001059927 10 1 -0.001202148 -0.000559408 0.001667611 11 1 0.001556445 0.000169734 -0.000151256 12 1 -0.001201749 0.000567849 0.001660756 13 1 0.001549305 -0.000175984 -0.000152363 14 1 -0.000704068 -0.000619179 -0.000381138 15 6 0.005061649 0.000002575 -0.001745609 16 6 0.042818581 -0.018483410 0.037454255 17 6 0.042947047 0.018618533 0.037481795 18 1 0.000102133 0.000000168 -0.000075525 19 1 -0.002611617 0.003048541 -0.001543562 20 1 -0.002628721 -0.003052940 -0.001553202 21 1 0.000430616 -0.000000426 -0.000279247 22 8 0.003049281 -0.002475412 -0.002757037 23 8 0.003068891 0.002470945 -0.002751638 ------------------------------------------------------------------- Cartesian Forces: Max 0.046326387 RMS 0.014866538 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 = 0.000006543 at pt 45 Maximum DWI gradient std dev = 0.002019309 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80489 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628705 0.676554 1.469506 2 6 0 0.627350 -0.672424 1.471021 3 6 0 0.921593 -1.325413 0.186992 4 6 0 2.121484 -0.773577 -0.577402 5 6 0 2.123475 0.769822 -0.578753 6 6 0 0.925151 1.325925 0.184515 7 1 0 0.862823 -2.419135 0.187507 8 1 0 0.277683 -1.271994 2.302670 9 1 0 0.279861 1.278630 2.299728 10 1 0 3.070447 -1.150916 -0.153205 11 1 0 2.089585 -1.154687 -1.616647 12 1 0 3.073420 1.145421 -0.155133 13 1 0 2.092641 1.149227 -1.618658 14 1 0 0.867123 2.419516 0.181251 15 6 0 -2.357168 0.001318 0.320043 16 6 0 -0.481318 -0.756519 -0.868299 17 6 0 -0.481124 0.754071 -0.870910 18 1 0 -2.198734 0.002948 1.406936 19 1 0 -0.362578 -1.341500 -1.778959 20 1 0 -0.360592 1.336845 -1.782485 21 1 0 -3.402441 0.001371 -0.015760 22 8 0 -1.708573 1.160592 -0.254656 23 8 0 -1.709778 -1.160139 -0.251254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348979 0.000000 3 C 2.395516 1.470273 0.000000 4 C 2.919092 2.537460 1.525961 0.000000 5 C 2.537400 2.918910 2.533949 1.543401 0.000000 6 C 1.469954 2.395242 2.651342 2.533701 1.525716 7 H 3.358812 2.180333 1.095300 2.208433 3.513666 8 H 2.148073 1.083232 2.212141 3.455840 3.984791 9 H 1.083262 2.148049 3.414164 3.985097 3.455929 10 H 3.454698 2.972505 2.182603 1.105829 2.183364 11 H 3.874526 3.450275 2.155566 1.107381 2.186803 12 H 2.972528 3.454301 3.294303 2.183357 1.105859 13 H 3.450114 3.874482 3.279569 2.186830 1.107386 14 H 2.180450 3.358733 3.745330 3.513519 2.208510 15 C 3.269960 3.268948 3.539518 4.632946 4.634069 16 C 2.958239 2.590103 1.845383 2.619063 3.032903 17 C 2.591385 2.957742 2.722320 3.032066 2.620981 18 H 2.907244 2.906369 3.604060 4.817143 4.817940 19 H 3.950658 3.462655 2.348258 2.817239 3.475433 20 H 3.462678 3.949492 3.551120 3.473731 2.817992 21 H 4.348795 4.347842 4.527553 5.606223 5.607426 22 O 2.944468 3.434303 3.645963 4.302849 3.865531 23 O 3.435543 2.943852 2.672731 3.864501 4.304165 6 7 8 9 10 6 C 0.000000 7 H 3.745580 0.000000 8 H 3.413939 2.476335 0.000000 9 H 2.211959 4.298231 2.550627 0.000000 10 H 3.294100 2.568671 3.720956 4.439250 0.000000 11 H 3.279257 2.521655 4.319466 4.953193 1.761751 12 H 2.182431 4.208349 4.438562 3.721298 2.296339 13 H 2.155386 4.184244 4.953100 4.319336 2.897294 14 H 1.095134 4.838657 4.298268 2.476780 4.208858 15 C 3.542113 4.030447 3.534766 3.536184 5.568717 16 C 2.724545 2.384478 3.301036 3.841564 3.644440 17 C 1.848932 3.604952 3.840877 3.302606 4.093621 18 H 3.606000 4.089820 2.925826 2.927093 5.615132 19 H 3.553678 2.555366 4.132125 4.890142 3.803295 20 H 2.349966 4.414182 4.888960 4.132557 4.540434 21 H 4.530188 4.908426 4.532096 4.533456 6.576088 22 O 2.675202 4.429676 4.050013 3.239240 5.309651 23 O 3.648734 2.897561 3.238061 4.051391 4.781240 11 12 13 14 15 11 H 0.000000 12 H 2.897318 0.000000 13 H 2.303917 1.761774 0.000000 14 H 4.183512 2.569868 2.520952 0.000000 15 C 4.986053 5.570103 4.987691 4.032740 0.000000 16 C 2.707047 4.094160 3.289403 3.606528 2.346335 17 C 3.287556 3.646955 2.709160 2.387157 2.346177 18 H 5.373253 5.616130 5.374391 4.091648 1.098380 19 H 2.464619 4.541769 3.501074 4.415860 3.191764 20 H 3.498371 3.804913 2.465846 2.556505 3.192267 21 H 5.836236 6.577618 5.838047 4.910745 1.097889 22 O 4.652046 4.783053 4.038547 2.899847 1.447367 23 O 4.037262 5.310728 4.654177 4.431863 1.447231 16 17 18 19 20 16 C 0.000000 17 C 1.510592 0.000000 18 H 2.950085 2.950076 0.000000 19 H 1.088854 2.286924 3.915218 0.000000 20 H 2.287462 1.088633 3.915412 2.678348 0.000000 21 H 3.135950 3.135591 1.863592 3.762039 3.762665 22 O 2.357546 1.432361 2.083575 3.224230 2.045086 23 O 1.432749 2.357491 2.083613 2.044926 3.224888 21 22 23 21 H 0.000000 22 O 2.066411 0.000000 23 O 2.066318 2.320734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840248 1.1067358 1.0142743 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5900846315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000129 -0.000001 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618268437993E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886816 -0.003897983 0.004006956 2 6 -0.002906167 0.003886723 0.003961568 3 6 -0.046509833 0.014265642 -0.038148690 4 6 -0.001189063 0.000147257 -0.000311156 5 6 -0.001209295 -0.000156852 -0.000323915 6 6 -0.046687833 -0.014392148 -0.038224717 7 1 -0.000879752 0.000676253 -0.000532463 8 1 0.004157789 -0.001032324 0.000957235 9 1 0.004168194 0.001023594 0.000961910 10 1 -0.001402782 -0.000592382 0.001885112 11 1 0.001670081 0.000132801 -0.000119274 12 1 -0.001403753 0.000602156 0.001879425 13 1 0.001664092 -0.000139620 -0.000120629 14 1 -0.000897566 -0.000680668 -0.000540875 15 6 0.005554715 0.000004490 -0.001818873 16 6 0.042115161 -0.016700598 0.037202230 17 6 0.042290946 0.016860379 0.037270317 18 1 0.000124236 -0.000000096 -0.000079880 19 1 -0.002121998 0.003040101 -0.001077694 20 1 -0.002138716 -0.003044326 -0.001084257 21 1 0.000476011 -0.000000186 -0.000299967 22 8 0.003996215 -0.002568003 -0.002722104 23 8 0.004016135 0.002565789 -0.002720259 ------------------------------------------------------------------- Cartesian Forces: Max 0.046687833 RMS 0.014662389 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= -0.0010725227 Current lowest Hessian eigenvalue = 0.0005780658 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005587 at pt 67 Maximum DWI gradient std dev = 0.001687134 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06274 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627849 0.675460 1.470576 2 6 0 0.626488 -0.671335 1.472077 3 6 0 0.906894 -1.320901 0.175137 4 6 0 2.120956 -0.773520 -0.577506 5 6 0 2.122940 0.769762 -0.578862 6 6 0 0.910385 1.321369 0.172629 7 1 0 0.859152 -2.416560 0.185222 8 1 0 0.293533 -1.275954 2.306180 9 1 0 0.295751 1.282557 2.303254 10 1 0 3.064834 -1.153189 -0.145702 11 1 0 2.096056 -1.154280 -1.617040 12 1 0 3.067799 1.147734 -0.147648 13 1 0 2.099093 1.148793 -1.619057 14 1 0 0.863383 2.416921 0.178933 15 6 0 -2.355334 0.001320 0.319459 16 6 0 -0.468162 -0.761516 -0.856594 17 6 0 -0.467905 0.759122 -0.859177 18 1 0 -2.198218 0.002948 1.406629 19 1 0 -0.369633 -1.330288 -1.782503 20 1 0 -0.367708 1.325620 -1.786049 21 1 0 -3.400560 0.001371 -0.016929 22 8 0 -1.707510 1.159974 -0.255295 23 8 0 -1.708711 -1.159522 -0.251893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.396140 1.477368 0.000000 4 C 2.919512 2.538635 1.529720 0.000000 5 C 2.538579 2.919329 2.533407 1.543284 0.000000 6 C 1.477055 2.395837 2.642274 2.533130 1.529476 7 H 3.356519 2.180811 1.096745 2.207597 3.511927 8 H 2.148957 1.082659 2.218012 3.450734 3.981853 9 H 1.082686 2.148938 3.417655 3.982161 3.450821 10 H 3.448942 2.965623 2.188097 1.105219 2.184613 11 H 3.877751 3.454781 2.157260 1.107352 2.186429 12 H 2.965644 3.448554 3.296644 2.184607 1.105245 13 H 3.454625 3.877699 3.277173 2.186457 1.107358 14 H 2.180941 3.356437 3.738077 3.511781 2.207684 15 C 3.267862 3.266843 3.522958 4.630561 4.631676 16 C 2.946500 2.574704 1.807805 2.604144 3.022541 17 C 2.575932 2.945955 2.699328 3.021677 2.605987 18 H 2.905687 2.904807 3.593170 4.816115 4.816906 19 H 3.949749 3.466810 2.337085 2.822241 3.474462 20 H 3.466908 3.948626 3.531988 3.472811 2.823049 21 H 4.346855 4.345894 4.509929 5.603735 5.604930 22 O 2.944025 3.432937 3.629755 4.301090 3.863846 23 O 3.434177 2.943391 2.655143 3.862819 4.302394 6 7 8 9 10 6 C 0.000000 7 H 3.738302 0.000000 8 H 3.417402 2.473736 0.000000 9 H 2.217847 4.299645 2.558513 0.000000 10 H 3.296426 2.563327 3.702284 4.426969 0.000000 11 H 3.276823 2.524170 4.319207 4.954591 1.761638 12 H 2.187959 4.206319 4.426295 3.702614 2.300926 13 H 2.157069 4.183852 4.954486 4.319081 2.898716 14 H 1.096577 4.833487 4.299678 2.474213 4.206835 15 C 3.525480 4.024560 3.548942 3.550390 5.561248 16 C 2.701500 2.363539 3.293625 3.840109 3.625029 17 C 1.811195 3.596777 3.839375 3.295167 4.079978 18 H 3.595053 4.085751 2.941701 2.942995 5.607682 19 H 3.534441 2.561610 4.142472 4.895213 3.808680 20 H 2.338794 4.403976 4.894054 4.142999 4.540658 21 H 4.512491 4.902286 4.546946 4.548341 6.568935 22 O 2.657544 4.424184 4.061905 3.251808 5.304526 23 O 3.632451 2.892254 3.250580 4.063298 4.774729 11 12 13 14 15 11 H 0.000000 12 H 2.898735 0.000000 13 H 2.303076 1.761658 0.000000 14 H 4.183118 2.564555 2.523469 0.000000 15 C 4.990021 5.562628 4.991639 4.026787 0.000000 16 C 2.703286 4.080546 3.289594 3.598303 2.350838 17 C 3.287759 3.627464 2.705317 2.366072 2.350710 18 H 5.377968 5.608676 5.379091 4.087530 1.098466 19 H 2.477495 4.541948 3.502452 4.405580 3.183462 20 H 3.499800 3.810343 2.478761 2.562748 3.183959 21 H 5.840263 6.570457 5.842052 4.904534 1.098023 22 O 4.655882 4.776538 4.043538 2.894470 1.446547 23 O 4.042265 5.305596 4.657985 4.426310 1.446415 16 17 18 19 20 16 C 0.000000 17 C 1.520639 0.000000 18 H 2.949522 2.949518 0.000000 19 H 1.091108 2.286443 3.910473 0.000000 20 H 2.286944 1.090895 3.910681 2.655911 0.000000 21 H 3.144200 3.143888 1.863370 3.751944 3.752548 22 O 2.364248 1.435958 2.083626 3.213049 2.041009 23 O 1.436327 2.364231 2.083662 2.040847 3.213698 21 22 23 21 H 0.000000 22 O 2.065333 0.000000 23 O 2.065245 2.319499 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893351 1.1109039 1.0173851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8959047091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000163 -0.000001 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710348896166E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502065 -0.002891920 0.002747577 2 6 -0.002521571 0.002874165 0.002710449 3 6 -0.045616149 0.013966380 -0.036139366 4 6 -0.002120802 0.000201546 -0.000346162 5 6 -0.002148423 -0.000211641 -0.000360309 6 6 -0.045860235 -0.014115238 -0.036263423 7 1 -0.001052881 0.000703598 -0.000668469 8 1 0.004222205 -0.001020845 0.000834967 9 1 0.004233397 0.001011902 0.000838796 10 1 -0.001577863 -0.000600391 0.002065170 11 1 0.001742041 0.000084201 -0.000074548 12 1 -0.001580853 0.000611593 0.002061185 13 1 0.001737506 -0.000091532 -0.000076190 14 1 -0.001071453 -0.000709633 -0.000677321 15 6 0.005965922 0.000006615 -0.001854583 16 6 0.040317965 -0.014707203 0.036038317 17 6 0.040540444 0.014890364 0.036149257 18 1 0.000147794 -0.000000394 -0.000083258 19 1 -0.001613314 0.002952045 -0.000660771 20 1 -0.001628129 -0.002955116 -0.000663255 21 1 0.000515862 0.000000179 -0.000316689 22 8 0.004926303 -0.002600138 -0.002629562 23 8 0.004944302 0.002601463 -0.002631812 ------------------------------------------------------------------- Cartesian Forces: Max 0.045860235 RMS 0.014125920 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001488214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32058 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627087 0.674614 1.471290 2 6 0 0.625720 -0.670496 1.472781 3 6 0 0.891974 -1.316350 0.163507 4 6 0 2.120093 -0.773445 -0.577617 5 6 0 2.122066 0.769684 -0.578978 6 6 0 0.895373 1.316765 0.160949 7 1 0 0.854672 -2.413814 0.182349 8 1 0 0.310264 -1.280017 2.309352 9 1 0 0.312528 1.286585 2.306439 10 1 0 3.058324 -1.155556 -0.137202 11 1 0 2.103040 -1.154065 -1.617258 12 1 0 3.061273 1.150149 -0.139160 13 1 0 2.106062 1.148548 -1.619283 14 1 0 0.858827 2.414147 0.176022 15 6 0 -2.353289 0.001322 0.318840 16 6 0 -0.455140 -0.766065 -0.844863 17 6 0 -0.454802 0.763735 -0.847401 18 1 0 -2.197581 0.002945 1.406297 19 1 0 -0.375040 -1.318995 -1.784666 20 1 0 -0.373167 1.314319 -1.788217 21 1 0 -3.398443 0.001373 -0.018213 22 8 0 -1.706169 1.159327 -0.255934 23 8 0 -1.707366 -1.158874 -0.252533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345112 0.000000 3 C 2.396747 1.483987 0.000000 4 C 2.919583 2.539268 1.533716 0.000000 5 C 2.539212 2.919398 2.532971 1.543131 0.000000 6 C 1.483688 2.396419 2.633118 2.532666 1.533481 7 H 3.354333 2.181007 1.098260 2.206728 3.510066 8 H 2.150188 1.082072 2.223591 3.444806 3.978234 9 H 1.082095 2.150173 3.420992 3.978542 3.444886 10 H 3.442046 2.957176 2.193024 1.104650 2.185931 11 H 3.880932 3.458996 2.159662 1.107256 2.186137 12 H 2.957185 3.441659 3.298648 2.185927 1.104673 13 H 3.458847 3.880875 3.275373 2.186166 1.107262 14 H 2.181146 3.354243 3.730665 3.509916 2.206821 15 C 3.265595 3.264570 3.506013 4.627640 4.628743 16 C 2.934508 2.559075 1.770407 2.589074 3.011845 17 C 2.560226 2.933904 2.676284 3.010945 2.590818 18 H 2.904154 2.903269 3.581957 4.814665 4.815449 19 H 3.947150 3.468867 2.323943 2.824939 3.471571 20 H 3.469022 3.946058 3.511442 3.469965 2.825787 21 H 4.344740 4.343772 4.491892 5.600671 5.601855 22 O 2.943185 3.431387 3.613206 4.298764 3.861549 23 O 3.432625 2.942535 2.637131 3.860528 4.300052 6 7 8 9 10 6 C 0.000000 7 H 3.730862 0.000000 8 H 3.420711 2.471036 0.000000 9 H 2.223453 4.301003 2.566605 0.000000 10 H 3.298428 2.557618 3.681434 4.413030 0.000000 11 H 3.274978 2.526653 4.318353 4.955613 1.761572 12 H 2.192932 4.204079 4.412365 3.681734 2.305708 13 H 2.159465 4.183572 4.955501 4.318230 2.900390 14 H 1.098094 4.827966 4.301030 2.471540 4.204602 15 C 3.508436 4.017776 3.563493 3.564973 5.552648 16 C 2.678380 2.342189 3.286192 3.838409 3.605124 17 C 1.773579 3.587747 3.837621 3.287685 4.065725 18 H 3.583765 4.081056 2.958172 2.959499 5.599022 19 H 3.513773 2.565145 4.151162 4.898871 3.811672 20 H 2.325606 4.392003 4.897726 4.151764 4.538862 21 H 4.494353 4.895134 4.562239 4.563670 6.560677 22 O 2.639431 4.417843 4.073953 3.264520 5.298413 23 O 3.615799 2.885833 3.263244 4.075363 4.767087 11 12 13 14 15 11 H 0.000000 12 H 2.900411 0.000000 13 H 2.302616 1.761589 0.000000 14 H 4.182829 2.558867 2.525956 0.000000 15 C 4.994223 5.554012 4.995824 4.019927 0.000000 16 C 2.700264 4.066332 3.290171 3.589215 2.355006 17 C 3.288342 3.607451 2.702204 2.344541 2.354919 18 H 5.382926 5.600005 5.384039 4.082780 1.098549 19 H 2.489198 4.540112 3.503140 4.393527 3.175129 20 H 3.500535 3.813361 2.490501 2.566255 3.175615 21 H 5.844510 6.562183 5.846282 4.897300 1.098158 22 O 4.659942 4.768881 4.048696 2.887969 1.445720 23 O 4.047430 5.299468 4.662020 4.419896 1.445593 16 17 18 19 20 16 C 0.000000 17 C 1.529802 0.000000 18 H 2.948761 2.948768 0.000000 19 H 1.093334 2.285300 3.905307 0.000000 20 H 2.285746 1.093134 3.905522 2.633318 0.000000 21 H 3.152037 3.151788 1.863143 3.742284 3.742864 22 O 2.370452 1.439529 2.083678 3.201719 2.036862 23 O 1.439869 2.370487 2.083711 2.036704 3.202358 21 22 23 21 H 0.000000 22 O 2.064258 0.000000 23 O 2.064175 2.318204 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949949 1.1153495 1.0206835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2345107546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000198 -0.000001 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798156634370E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002081596 -0.002112190 0.001583108 2 6 -0.002098570 0.002088087 0.001557130 3 6 -0.043536403 0.013177054 -0.033355534 4 6 -0.003032355 0.000236964 -0.000319695 5 6 -0.003069971 -0.000247771 -0.000335836 6 6 -0.043845933 -0.013348230 -0.033528006 7 1 -0.001196008 0.000694288 -0.000771958 8 1 0.004215962 -0.000984784 0.000697449 9 1 0.004227684 0.000975979 0.000699915 10 1 -0.001719507 -0.000582613 0.002199911 11 1 0.001769399 0.000027445 -0.000018776 12 1 -0.001725194 0.000595302 0.002198141 13 1 0.001766541 -0.000035189 -0.000020705 14 1 -0.001215366 -0.000702097 -0.000781381 15 6 0.006288462 0.000009066 -0.001853776 16 6 0.037465218 -0.012559835 0.033961043 17 6 0.037730038 0.012763278 0.034114169 18 1 0.000172562 -0.000000716 -0.000085636 19 1 -0.001124324 0.002798736 -0.000317645 20 1 -0.001136098 -0.002799717 -0.000315522 21 1 0.000549254 0.000000668 -0.000329033 22 8 0.005791087 -0.002567622 -0.002485207 23 8 0.005805120 0.002573900 -0.002492154 ------------------------------------------------------------------- Cartesian Forces: Max 0.043845933 RMS 0.013260881 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001402046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57843 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626426 0.673952 1.471661 2 6 0 0.625054 -0.669844 1.473145 3 6 0 0.876867 -1.311821 0.152120 4 6 0 2.118844 -0.773356 -0.577715 5 6 0 2.120802 0.769590 -0.579081 6 6 0 0.880143 1.312171 0.149492 7 1 0 0.849316 -2.410971 0.178894 8 1 0 0.328095 -1.284196 2.312176 9 1 0 0.330410 1.290729 2.309270 10 1 0 3.050809 -1.157976 -0.127579 11 1 0 2.110576 -1.154090 -1.617241 12 1 0 3.053726 1.152626 -0.129538 13 1 0 2.113590 1.148540 -1.619275 14 1 0 0.853386 2.411266 0.172526 15 6 0 -2.350989 0.001326 0.318181 16 6 0 -0.442328 -0.770171 -0.833145 17 6 0 -0.441888 0.767917 -0.835621 18 1 0 -2.196786 0.002942 1.405931 19 1 0 -0.378866 -1.307595 -1.785681 20 1 0 -0.377034 1.302921 -1.789216 21 1 0 -3.396037 0.001377 -0.019638 22 8 0 -1.704507 1.158649 -0.256578 23 8 0 -1.705700 -1.158193 -0.253179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343797 0.000000 3 C 2.397332 1.490185 0.000000 4 C 2.919238 2.539321 1.537892 0.000000 5 C 2.539262 2.919052 2.532647 1.542948 0.000000 6 C 1.489909 2.396979 2.623995 2.532317 1.537676 7 H 3.352264 2.181032 1.099821 2.205888 3.508158 8 H 2.151699 1.081474 2.228846 3.437908 3.973815 9 H 1.081494 2.151689 3.424204 3.974119 3.437974 10 H 3.433826 2.947012 2.197253 1.104134 2.187299 11 H 3.884038 3.462912 2.162766 1.107087 2.185961 12 H 2.946991 3.433430 3.300234 2.187297 1.104153 13 H 3.462770 3.883982 3.274248 2.185991 1.107094 14 H 2.181175 3.352161 3.723217 3.508000 2.205982 15 C 3.263119 3.262092 3.488694 4.624086 4.625173 16 C 2.922303 2.543294 1.733323 2.573880 3.000841 17 C 2.544342 2.921630 2.653311 2.999898 2.575499 18 H 2.902602 2.901712 3.570432 4.812707 4.813479 19 H 3.943021 3.469082 2.309103 2.825447 3.466831 20 H 3.469272 3.941951 3.489689 3.465266 2.826314 21 H 4.342411 4.341440 4.473443 5.596925 5.598092 22 O 2.941936 3.429603 3.596351 4.295787 3.858544 23 O 3.430837 2.941274 2.618687 3.857534 4.297055 6 7 8 9 10 6 C 0.000000 7 H 3.723385 0.000000 8 H 3.423899 2.468235 0.000000 9 H 2.228746 4.302365 2.574928 0.000000 10 H 3.300027 2.551567 3.658074 4.397153 0.000000 11 H 3.273798 2.529156 4.316768 4.956170 1.761574 12 H 2.197220 4.201639 4.396491 3.658321 2.310604 13 H 2.162568 4.183529 4.956057 4.316644 2.902335 14 H 1.099663 4.822243 4.302380 2.468762 4.202168 15 C 3.490986 4.010053 3.578558 3.580070 5.542752 16 C 2.655306 2.320515 3.278844 3.836562 3.584720 17 C 1.736210 3.577957 3.835710 3.280262 4.050842 18 H 3.572144 4.075699 2.975404 2.976766 5.588974 19 H 3.491872 2.566209 4.158459 4.901325 3.812395 20 H 2.310664 4.378400 4.900183 4.159112 4.535103 21 H 4.475768 4.886906 4.578123 4.579590 6.551150 22 O 2.620854 4.410649 4.086252 3.277485 5.291164 23 O 3.598809 2.878237 3.276164 4.087678 4.758167 11 12 13 14 15 11 H 0.000000 12 H 2.902366 0.000000 13 H 2.302633 1.761586 0.000000 14 H 4.182770 2.552825 2.528466 0.000000 15 C 4.998641 5.544086 5.000230 4.012113 0.000000 16 C 2.698059 4.051494 3.291226 3.579356 2.358759 17 C 3.289395 3.586903 2.699899 2.322648 2.358726 18 H 5.388103 5.589930 5.389212 4.077360 1.098628 19 H 2.499851 4.536318 3.503230 4.379834 3.166825 20 H 3.500669 3.814084 2.501184 2.567254 3.167296 21 H 5.848951 6.552625 5.850710 4.888976 1.098292 22 O 4.664228 4.759932 4.053999 2.880277 1.444881 23 O 4.052733 5.292193 4.666285 4.412617 1.444761 16 17 18 19 20 16 C 0.000000 17 C 1.538090 0.000000 18 H 2.947759 2.947780 0.000000 19 H 1.095526 2.283492 3.899837 0.000000 20 H 2.283866 1.095343 3.900052 2.610519 0.000000 21 H 3.159347 3.159178 1.862915 3.733047 3.733604 22 O 2.376104 1.442972 2.083730 3.190272 2.032726 23 O 1.443271 2.376207 2.083757 2.032578 3.190900 21 22 23 21 H 0.000000 22 O 2.063175 0.000000 23 O 2.063100 2.316845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009663 1.1200969 1.0241897 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6066717829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000234 -0.000001 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879669238137E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=4.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001618726 -0.001509255 0.000549049 2 6 -0.001630392 0.001478929 0.000536925 3 6 -0.040236480 0.011876451 -0.029787403 4 6 -0.003880913 0.000250121 -0.000222305 5 6 -0.003930996 -0.000261951 -0.000241102 6 6 -0.040604003 -0.012067274 -0.030003587 7 1 -0.001299532 0.000645329 -0.000835554 8 1 0.004135637 -0.000923591 0.000552495 9 1 0.004147518 0.000915318 0.000553052 10 1 -0.001818178 -0.000537719 0.002280000 11 1 0.001748099 -0.000034032 0.000046433 12 1 -0.001827231 0.000551892 0.002280891 13 1 0.001747025 0.000026014 0.000044262 14 1 -0.001319652 -0.000654879 -0.000845628 15 6 0.006508240 0.000011968 -0.001814348 16 6 0.033551274 -0.010277569 0.030925735 17 6 0.033848261 0.010495381 0.031115777 18 1 0.000198383 -0.000001043 -0.000086807 19 1 -0.000683492 0.002589636 -0.000062522 20 1 -0.000691567 -0.002587751 -0.000055792 21 1 0.000574512 0.000001271 -0.000335875 22 8 0.006536927 -0.002462168 -0.002290690 23 8 0.006545285 0.002474919 -0.002303007 ------------------------------------------------------------------- Cartesian Forces: Max 0.040604003 RMS 0.012056353 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440329 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83628 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625886 0.673429 1.471689 2 6 0 0.624511 -0.669334 1.473171 3 6 0 0.861596 -1.307398 0.141014 4 6 0 2.117130 -0.773256 -0.577767 5 6 0 2.119065 0.769485 -0.579142 6 6 0 0.864716 1.307668 0.138292 7 1 0 0.842966 -2.408125 0.174850 8 1 0 0.347388 -1.288515 2.314658 9 1 0 0.349759 1.295011 2.311750 10 1 0 3.042106 -1.160394 -0.116616 11 1 0 2.118747 -1.154420 -1.616903 12 1 0 3.044972 1.155115 -0.118563 13 1 0 2.121760 1.148831 -1.618947 14 1 0 0.846938 2.408371 0.168432 15 6 0 -2.348361 0.001331 0.317471 16 6 0 -0.429825 -0.773812 -0.821502 17 6 0 -0.429262 0.771647 -0.823896 18 1 0 -2.195773 0.002936 1.405522 19 1 0 -0.381185 -1.295996 -1.785796 20 1 0 -0.379383 1.291340 -1.789291 21 1 0 -3.393260 0.001385 -0.021241 22 8 0 -1.702455 1.157937 -0.257228 23 8 0 -1.703647 -1.157477 -0.253834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342764 0.000000 3 C 2.397900 1.495986 0.000000 4 C 2.918385 2.538712 1.542181 0.000000 5 C 2.538644 2.918198 2.532449 1.542742 0.000000 6 C 1.495743 2.397528 2.615070 2.532100 1.541994 7 H 3.350356 2.180998 1.101404 2.205159 3.506300 8 H 2.153458 1.080871 2.233717 3.429811 3.968411 9 H 1.080886 2.153452 3.427332 3.968707 3.429851 10 H 3.423994 2.934848 2.200593 1.103684 2.188691 11 H 3.887038 3.466498 2.166588 1.106839 2.185946 12 H 2.934774 3.423575 3.301285 2.188692 1.103697 13 H 3.466364 3.886988 3.273918 2.185977 1.106845 14 H 2.181139 3.350237 3.715899 3.506130 2.205248 15 C 3.260381 3.259356 3.470985 4.619746 4.620808 16 C 2.909940 2.527462 1.696738 2.558591 2.989539 17 C 2.528378 2.909189 2.630550 2.988548 2.560055 18 H 2.900982 2.900090 3.558576 4.810098 4.810854 19 H 3.937516 3.467708 2.292866 2.823858 3.460271 20 H 3.467906 3.936458 3.466922 3.458746 2.824719 21 H 4.339817 4.338849 4.454552 5.592333 5.593474 22 O 2.940250 3.427531 3.579222 4.292025 3.854677 23 O 3.428756 2.939583 2.599779 3.853686 4.293266 6 7 8 9 10 6 C 0.000000 7 H 3.716037 0.000000 8 H 3.427005 2.465340 0.000000 9 H 2.233665 4.303813 2.583529 0.000000 10 H 3.301112 2.545192 3.631668 4.378894 0.000000 11 H 3.273406 2.531753 4.314263 4.956142 1.761672 12 H 2.200629 4.199000 4.378225 3.631827 2.315512 13 H 2.166398 4.183893 4.956038 4.314132 2.904576 14 H 1.101259 4.816502 4.303813 2.465881 4.199536 15 C 3.473109 4.001298 3.594374 3.595916 5.531291 16 C 2.632413 2.298628 3.271770 3.834716 3.563793 17 C 1.699266 3.567492 3.833794 3.273081 4.035273 18 H 3.560167 4.069607 2.993667 2.995069 5.577241 19 H 3.468927 2.565056 4.164685 4.902803 3.810968 20 H 2.294259 4.363258 4.901658 4.165357 4.529396 21 H 4.456701 4.877478 4.594857 4.596358 6.540089 22 O 2.601772 4.402574 4.098973 3.290899 5.282546 23 O 3.581507 2.869342 3.289539 4.100414 4.747737 11 12 13 14 15 11 H 0.000000 12 H 2.904628 0.000000 13 H 2.303254 1.761679 0.000000 14 H 4.183109 2.546443 2.531074 0.000000 15 C 5.003261 5.532575 5.004844 4.003247 0.000000 16 C 2.696803 4.035975 3.292880 3.568806 2.361967 17 C 3.291040 3.565788 2.698535 2.300493 2.362000 18 H 5.393478 5.578150 5.394589 4.071191 1.098700 19 H 2.509628 4.530581 3.502821 4.364588 3.158571 20 H 3.500302 3.812623 2.510984 2.565990 3.159026 21 H 5.853566 6.541513 5.855317 4.879430 1.098425 22 O 4.668758 4.749452 4.059431 2.871267 1.444026 23 O 4.058160 5.283537 4.670795 4.404437 1.443912 16 17 18 19 20 16 C 0.000000 17 C 1.545460 0.000000 18 H 2.946446 2.946486 0.000000 19 H 1.097682 2.280945 3.894158 0.000000 20 H 2.281230 1.097523 3.894366 2.587338 0.000000 21 H 3.165958 3.165887 1.862695 3.724170 3.724706 22 O 2.381102 1.446151 2.083778 3.178689 2.028678 23 O 1.446398 2.381290 2.083797 2.028546 3.179309 21 22 23 21 H 0.000000 22 O 2.062068 0.000000 23 O 2.062002 2.315417 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072060 1.1251907 1.0279378 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0142190480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952768680609E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098808 -0.001038004 -0.000321836 2 6 -0.001102369 0.001001558 -0.000317894 3 6 -0.035663403 0.010042855 -0.025410850 4 6 -0.004619234 0.000235933 -0.000040199 5 6 -0.004683769 -0.000249126 -0.000062273 6 6 -0.036071410 -0.010246507 -0.025658667 7 1 -0.001353358 0.000554602 -0.000852220 8 1 0.003971449 -0.000833948 0.000407216 9 1 0.003982956 0.000826623 0.000405345 10 1 -0.001860927 -0.000463353 0.002292531 11 1 0.001671946 -0.000096491 0.000119479 12 1 -0.001873912 0.000478888 0.002296379 13 1 0.001672591 0.000088392 0.000117159 14 1 -0.001374055 -0.000565563 -0.000862885 15 6 0.006599265 0.000015408 -0.001729614 16 6 0.028556080 -0.007869096 0.026863102 17 6 0.028866345 0.008091121 0.027077848 18 1 0.000225188 -0.000001342 -0.000086327 19 1 -0.000312296 0.002328232 0.000097022 20 1 -0.000316594 -0.002322997 0.000107739 21 1 0.000588762 0.000001970 -0.000335001 22 8 0.007097003 -0.002269676 -0.002043824 23 8 0.007098551 0.002290522 -0.002062229 ------------------------------------------------------------------- Cartesian Forces: Max 0.036071410 RMS 0.010496672 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 = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.001655040 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09411 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625519 0.673014 1.471354 2 6 0 0.624144 -0.668938 1.472842 3 6 0 0.846180 -1.303209 0.130264 4 6 0 2.114814 -0.773153 -0.577718 5 6 0 2.116714 0.769375 -0.579104 6 6 0 0.849103 1.303383 0.127422 7 1 0 0.835405 -2.405410 0.170178 8 1 0 0.368748 -1.293005 2.316820 9 1 0 0.371180 1.299466 2.313894 10 1 0 3.031922 -1.162726 -0.103939 11 1 0 2.127702 -1.155154 -1.616101 12 1 0 3.034705 1.157536 -0.105856 13 1 0 2.130723 1.149521 -1.618160 14 1 0 0.839261 2.405592 0.163699 15 6 0 -2.345284 0.001340 0.316694 16 6 0 -0.417791 -0.776920 -0.810044 17 6 0 -0.417084 0.774858 -0.812335 18 1 0 -2.194434 0.002928 1.405054 19 1 0 -0.382062 -1.284035 -1.785295 20 1 0 -0.380274 1.279418 -1.788725 21 1 0 -3.389974 0.001398 -0.023081 22 8 0 -1.699903 1.157193 -0.257891 23 8 0 -1.701096 -1.156723 -0.254505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341953 0.000000 3 C 2.398472 1.501371 0.000000 4 C 2.916863 2.537272 1.546490 0.000000 5 C 2.537189 2.916675 2.532404 1.542530 0.000000 6 C 1.501170 2.398085 2.606596 2.532044 1.546344 7 H 3.348702 2.181032 1.102975 2.204654 3.504631 8 H 2.155452 1.080271 2.238095 3.420137 3.961713 9 H 1.080280 2.155452 3.430420 3.961997 3.420135 10 H 3.412077 2.920182 2.202739 1.103323 2.190069 11 H 3.889876 3.469678 2.171178 1.106496 2.186161 12 H 2.920023 3.411613 3.301616 2.190072 1.103331 13 H 3.469553 3.889842 3.274588 2.186194 1.106501 14 H 2.181164 3.348562 3.708959 3.504448 2.204733 15 C 3.257308 3.256295 3.452831 4.614356 4.615383 16 C 2.897513 2.511744 1.660958 2.543241 2.977932 17 C 2.512495 2.896677 2.608197 2.976892 2.544516 18 H 2.899232 2.898341 3.546324 4.806590 4.807320 19 H 3.930779 3.465004 2.275591 2.820219 3.451851 20 H 3.465179 3.929729 3.443352 3.450369 2.821042 21 H 4.336887 4.335929 4.435145 5.586612 5.587715 22 O 2.938079 3.425111 3.561851 4.287258 3.849694 23 O 3.426319 2.937414 2.580333 3.848735 4.288460 6 7 8 9 10 6 C 0.000000 7 H 3.709065 0.000000 8 H 3.430078 2.462374 0.000000 9 H 2.238099 4.305476 2.592474 0.000000 10 H 3.301503 2.538522 3.601325 4.357506 0.000000 11 H 3.274003 2.534554 4.310544 4.955340 1.761904 12 H 2.202850 4.196153 4.356815 3.601347 2.320265 13 H 2.171009 4.184917 4.955255 4.310398 2.907148 14 H 1.102850 4.811008 4.305454 2.462916 4.196700 15 C 3.454743 3.991327 3.611343 3.612910 5.517819 16 C 2.609890 2.276689 3.265312 3.833125 3.542309 17 C 1.663043 3.556425 3.832127 3.266479 4.018918 18 H 3.547767 4.062627 3.013414 3.014859 5.563328 19 H 3.445140 2.561949 4.170269 4.903591 3.807488 20 H 2.276743 4.346623 4.902438 4.170920 4.521687 21 H 4.437070 4.866610 4.612874 4.614403 6.527057 22 O 2.582106 4.393537 4.112411 3.305103 5.272181 23 O 3.563917 2.858918 3.303716 4.113863 4.735416 11 12 13 14 15 11 H 0.000000 12 H 2.907238 0.000000 13 H 2.304678 1.761906 0.000000 14 H 4.184099 2.539740 2.533893 0.000000 15 C 5.008072 5.519024 5.009653 3.993140 0.000000 16 C 2.696724 4.019668 3.295322 3.557631 2.364415 17 C 3.293467 3.544066 2.698342 2.278232 2.364528 18 H 5.399019 5.564160 5.400138 4.064120 1.098766 19 H 2.518760 4.522840 3.502030 4.347822 3.150363 20 H 3.499555 3.809066 2.520133 2.562712 3.150800 21 H 5.858334 6.528400 5.860082 4.868415 1.098555 22 O 4.673569 4.737049 4.064983 2.860698 1.443143 23 O 4.063698 5.273112 4.675591 4.395270 1.443037 16 17 18 19 20 16 C 0.000000 17 C 1.551780 0.000000 18 H 2.944705 2.944769 0.000000 19 H 1.099798 2.277481 3.888354 0.000000 20 H 2.277664 1.099670 3.888552 2.563456 0.000000 21 H 3.171587 3.171630 1.862495 3.715544 3.716064 22 O 2.385263 1.448866 2.083813 3.166901 2.024800 23 O 1.449050 2.385553 2.083821 2.024692 3.167521 21 22 23 21 H 0.000000 22 O 2.060907 0.000000 23 O 2.060852 2.313918 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136544 1.1307101 1.0319870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4606118837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101525052000 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.68D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498894 -0.000661152 -0.000989000 2 6 -0.000491688 0.000618743 -0.000967840 3 6 -0.029782579 0.007672446 -0.020225991 4 6 -0.005185192 0.000186460 0.000247780 5 6 -0.005264997 -0.000201231 0.000222077 6 6 -0.030199632 -0.007876071 -0.020483340 7 1 -0.001345268 0.000421769 -0.000813864 8 1 0.003704643 -0.000708759 0.000268527 9 1 0.003714995 0.000702765 0.000263852 10 1 -0.001828733 -0.000355902 0.002217742 11 1 0.001531111 -0.000154977 0.000198425 12 1 -0.001845919 0.000372442 0.002224520 13 1 0.001533127 0.000147057 0.000196108 14 1 -0.001366015 -0.000433389 -0.000824787 15 6 0.006515416 0.000019342 -0.001585795 16 6 0.022493173 -0.005364125 0.021705837 17 6 0.022785913 0.005574253 0.021923375 18 1 0.000252858 -0.000001552 -0.000083301 19 1 -0.000028285 0.002010601 0.000158139 20 1 -0.000029411 -0.002002037 0.000171439 21 1 0.000587050 0.000002713 -0.000322332 22 8 0.007376901 -0.001967241 -0.001738204 23 8 0.007371428 0.001997845 -0.001763366 ------------------------------------------------------------------- Cartesian Forces: Max 0.030199632 RMS 0.008576552 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 = 0.000006558 at pt 19 Maximum DWI gradient std dev = 0.002173326 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35190 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625447 0.672690 1.470607 2 6 0 0.624081 -0.668642 1.472112 3 6 0 0.830640 -1.299489 0.120026 4 6 0 2.111634 -0.773064 -0.577443 5 6 0 2.113483 0.769278 -0.578845 6 6 0 0.833324 1.299547 0.117035 7 1 0 0.826226 -2.403054 0.164803 8 1 0 0.393239 -1.297682 2.318724 9 1 0 0.395736 1.304109 2.315758 10 1 0 3.019765 -1.164788 -0.088897 11 1 0 2.137691 -1.156467 -1.614570 12 1 0 3.022416 1.159717 -0.090757 13 1 0 2.140729 1.150780 -1.616646 14 1 0 0.829939 2.403156 0.158248 15 6 0 -2.341537 0.001352 0.315827 16 6 0 -0.406521 -0.779351 -0.799019 17 6 0 -0.405656 0.777404 -0.801187 18 1 0 -2.192552 0.002917 1.404502 19 1 0 -0.381527 -1.271469 -1.784566 20 1 0 -0.379739 1.266921 -1.787902 21 1 0 -3.385938 0.001419 -0.025242 22 8 0 -1.696660 1.156423 -0.258574 23 8 0 -1.697857 -1.155937 -0.255200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.399096 1.506244 0.000000 4 C 2.914355 2.534639 1.550656 0.000000 5 C 2.534528 2.914165 2.532569 1.542344 0.000000 6 C 1.506093 2.398704 2.599039 2.532211 1.550562 7 H 3.347483 2.181309 1.104482 2.204557 3.503389 8 H 2.157682 1.079690 2.241784 3.408209 3.953160 9 H 1.079693 2.157689 3.433526 3.953425 3.408141 10 H 3.397224 2.902105 2.203193 1.103098 2.191348 11 H 3.892430 3.472261 2.176617 1.106033 2.186734 12 H 2.901811 3.396684 3.300910 2.191353 1.103101 13 H 3.472143 3.892421 3.276611 2.186771 1.106037 14 H 2.181425 3.347321 3.702842 3.503193 2.204620 15 C 3.253799 3.252810 3.434127 4.607427 4.608400 16 C 2.885235 2.496484 1.626578 2.527893 2.965999 17 C 2.497035 2.884319 2.586609 2.964923 2.528945 18 H 2.897256 2.896374 3.533529 4.801695 4.802387 19 H 3.922996 3.461300 2.257788 2.814500 3.441437 20 H 3.461415 3.921958 3.419309 3.440014 2.815249 21 H 4.333518 4.332586 4.415087 5.579252 5.580297 22 O 2.935344 3.422276 3.544304 4.281087 3.843130 23 O 3.423453 2.934699 2.560214 3.842220 4.282232 6 7 8 9 10 6 C 0.000000 7 H 3.702916 0.000000 8 H 3.433177 2.459411 0.000000 9 H 2.241849 4.307550 2.601793 0.000000 10 H 3.300890 2.531655 3.565521 4.331668 0.000000 11 H 3.275948 2.537732 4.305097 4.953415 1.762328 12 H 2.203373 4.193078 4.330933 3.565335 2.324507 13 H 2.176486 4.187029 4.953365 4.304917 2.910082 14 H 1.104384 4.806216 4.307501 2.459936 4.193643 15 C 3.435778 3.979787 3.630163 3.631743 5.501567 16 C 2.588086 2.255001 3.260154 3.832265 3.520266 17 C 1.628139 3.544854 3.831196 3.261133 4.001622 18 H 3.534791 4.054451 3.035404 3.036894 5.546352 19 H 3.420829 2.557185 4.175876 4.904120 3.802034 20 H 2.258622 4.328526 4.902965 4.176455 4.511813 21 H 4.416735 4.853858 4.632928 4.634473 6.511307 22 O 2.561716 4.383387 4.127078 3.320710 5.259418 23 O 3.546102 2.846524 3.319316 4.128533 4.720560 11 12 13 14 15 11 H 0.000000 12 H 2.910233 0.000000 13 H 2.307250 1.762325 0.000000 14 H 4.186170 2.532805 2.537098 0.000000 15 C 5.013029 5.502645 5.014612 3.981426 0.000000 16 C 2.698214 4.002403 3.298849 3.545920 2.365727 17 C 3.296978 3.521726 2.699715 2.256165 2.365927 18 H 5.404625 5.547061 5.405761 4.055829 1.098823 19 H 2.527565 4.512924 3.501037 4.329555 3.142190 20 H 3.498616 3.803480 2.528948 2.557705 3.142609 21 H 5.863202 6.512522 5.864950 4.855474 1.098682 22 O 4.678722 4.722061 4.070620 2.848120 1.442217 23 O 4.069313 5.260254 4.680728 4.384956 1.442122 16 17 18 19 20 16 C 0.000000 17 C 1.556758 0.000000 18 H 2.942338 2.942430 0.000000 19 H 1.101865 2.272773 3.882528 0.000000 20 H 2.272849 1.101774 3.882711 2.538393 0.000000 21 H 3.175729 3.175897 1.862348 3.707013 3.707519 22 O 2.388255 1.450785 2.083820 3.154819 2.021222 23 O 1.450897 2.388660 2.083813 2.021145 3.155448 21 22 23 21 H 0.000000 22 O 2.059645 0.000000 23 O 2.059605 2.312363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201937 1.1367957 1.0364384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9513474695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106497035978 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211874 -0.000349800 -0.001390529 2 6 0.000231955 0.000301944 -0.001353221 3 6 -0.022663693 0.004827038 -0.014334775 4 6 -0.005480180 0.000090442 0.000671959 5 6 -0.005573547 -0.000106521 0.000643035 6 6 -0.023041528 -0.005010070 -0.014567796 7 1 -0.001258538 0.000251440 -0.000709966 8 1 0.003302046 -0.000535650 0.000143057 9 1 0.003310101 0.000531193 0.000135592 10 1 -0.001692418 -0.000211451 0.002023328 11 1 0.001309833 -0.000201045 0.000279995 12 1 -0.001713338 0.000228173 0.002032317 13 1 0.001312412 0.000193661 0.000277897 14 1 -0.001278226 -0.000262393 -0.000720353 15 6 0.006174111 0.000023377 -0.001357273 16 6 0.015515730 -0.002870111 0.015451342 17 6 0.015746994 0.003045059 0.015638221 18 1 0.000280698 -0.000001558 -0.000076072 19 1 0.000151777 0.001623289 0.000123829 20 1 0.000152365 -0.001612338 0.000137280 21 1 0.000560503 0.000003390 -0.000290146 22 8 0.007226092 -0.001519197 -0.001362731 23 8 0.007214975 0.001561130 -0.001394990 ------------------------------------------------------------------- Cartesian Forces: Max 0.023041528 RMS 0.006335372 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003325299 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60957 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626011 0.672461 1.469347 2 6 0 0.624667 -0.668454 1.470889 3 6 0 0.815062 -1.296739 0.110675 4 6 0 2.107067 -0.773040 -0.576622 5 6 0 2.108834 0.769240 -0.578049 6 6 0 0.817466 1.296661 0.107512 7 1 0 0.814648 -2.401522 0.158652 8 1 0 0.422787 -1.302433 2.320563 9 1 0 0.425344 1.308828 2.317517 10 1 0 3.004849 -1.166118 -0.070361 11 1 0 2.149059 -1.158685 -1.611730 12 1 0 3.007291 1.161209 -0.072124 13 1 0 2.152120 1.152929 -1.613830 14 1 0 0.818179 2.401524 0.152003 15 6 0 -2.336696 0.001373 0.314849 16 6 0 -0.396663 -0.780816 -0.789099 17 6 0 -0.395645 0.778991 -0.791136 18 1 0 -2.189623 0.002903 1.403830 19 1 0 -0.379598 -1.258062 -1.784291 20 1 0 -0.377805 1.253624 -1.787509 21 1 0 -3.380705 0.001455 -0.027804 22 8 0 -1.692385 1.155682 -0.259273 23 8 0 -1.693590 -1.155166 -0.255922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399891 1.510355 0.000000 4 C 2.910153 2.529970 1.554321 0.000000 5 C 2.529814 2.909959 2.533073 1.542282 0.000000 6 C 1.510257 2.399510 2.593404 2.532741 1.554284 7 H 3.347069 2.182104 1.105824 2.205204 3.503053 8 H 2.160109 1.079180 2.244441 3.392748 3.941641 9 H 1.079177 2.160129 3.436715 3.941879 3.392580 10 H 3.377860 2.878955 2.201136 1.103097 2.192305 11 H 3.894330 3.473707 2.182954 1.105411 2.187924 12 H 2.878455 3.377196 3.298604 2.192314 1.103098 13 H 3.473591 3.894360 3.280627 2.187964 1.105411 14 H 2.182197 3.346890 3.698495 3.502854 2.205247 15 C 3.249748 3.248811 3.414728 4.597986 4.598872 16 C 2.873753 2.482596 1.595008 2.512742 2.953766 17 C 2.482925 2.872785 2.566658 2.952691 2.513546 18 H 2.894891 2.894037 3.519866 4.794354 4.794982 19 H 3.914630 3.457221 2.240448 2.806637 3.428887 20 H 3.457240 3.913629 3.395643 3.427565 2.807275 21 H 4.329606 4.328726 4.394195 5.569263 5.570216 22 O 2.931994 3.419015 3.526829 4.272765 3.834087 23 O 3.420135 2.931395 2.539246 3.833257 4.273819 6 7 8 9 10 6 C 0.000000 7 H 3.698538 0.000000 8 H 3.436372 2.456707 0.000000 9 H 2.244556 4.310331 2.611264 0.000000 10 H 3.298722 2.525004 3.521667 4.298972 0.000000 11 H 3.279888 2.541565 4.296930 4.949627 1.763023 12 H 2.201352 4.189748 4.298156 3.521168 2.327329 13 H 2.182883 4.191019 4.949630 4.296690 2.913319 14 H 1.105758 4.803051 4.310253 2.457185 4.190351 15 C 3.416065 3.966015 3.652061 3.653627 5.481198 16 C 2.567865 2.234322 3.257849 3.833194 3.497903 17 C 1.595991 3.533068 3.832079 3.258601 3.983256 18 H 3.520914 4.044425 3.060880 3.062404 5.524707 19 H 3.396836 2.551225 4.182776 4.905271 3.794798 20 H 2.240899 4.309243 4.904144 4.183221 4.499566 21 H 4.395510 4.838394 4.656341 4.657872 6.491559 22 O 2.540425 4.371907 4.143891 3.338874 5.243134 23 O 3.528305 2.831348 3.337516 4.145327 4.702114 11 12 13 14 15 11 H 0.000000 12 H 2.913564 0.000000 13 H 2.311617 1.763021 0.000000 14 H 4.190118 2.526029 2.540974 0.000000 15 C 5.017913 5.482077 5.019497 3.967428 0.000000 16 C 2.701890 3.984020 3.303914 3.533950 2.365217 17 C 3.302043 3.499006 2.703287 2.235060 2.365497 18 H 5.409904 5.525218 5.411059 4.045655 1.098869 19 H 2.536486 4.500600 3.500219 4.310043 3.134134 20 H 3.497881 3.796045 2.537877 2.551423 3.134534 21 H 5.867968 6.492572 5.869712 4.839761 1.098802 22 O 4.684243 4.703404 4.076156 2.832703 1.441243 23 O 4.074823 5.243820 4.686224 4.373263 1.441162 16 17 18 19 20 16 C 0.000000 17 C 1.559809 0.000000 18 H 2.939024 2.939141 0.000000 19 H 1.103839 2.266319 3.876898 0.000000 20 H 2.266302 1.103791 3.877066 2.511689 0.000000 21 H 3.177424 3.177707 1.862326 3.698415 3.698905 22 O 2.389484 1.451313 2.083760 3.142491 2.018222 23 O 1.451356 2.389996 2.083735 2.018185 3.143138 21 22 23 21 H 0.000000 22 O 2.058213 0.000000 23 O 2.058196 2.310850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0264885 1.1436831 1.0414532 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4914894540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000464 0.000001 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110032795425 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055423 -0.000087210 -0.001422696 2 6 0.001088885 0.000035645 -0.001374918 3 6 -0.014722757 0.001774301 -0.008146574 4 6 -0.005318621 -0.000061260 0.001258582 5 6 -0.005418277 0.000045458 0.001228578 6 6 -0.015001280 -0.001909726 -0.008313922 7 1 -0.001069706 0.000063278 -0.000528278 8 1 0.002708487 -0.000297708 0.000034272 9 1 0.002712586 0.000294516 0.000024995 10 1 -0.001408969 -0.000033393 0.001657238 11 1 0.000985295 -0.000216771 0.000355788 12 1 -0.001431467 0.000048593 0.001666274 13 1 0.000986857 0.000210422 0.000354167 14 1 -0.001086299 -0.000071701 -0.000536639 15 6 0.005427369 0.000026253 -0.000999899 16 6 0.008199277 -0.000699761 0.008366065 17 6 0.008320733 0.000811778 0.008481489 18 1 0.000305460 -0.000001167 -0.000061504 19 1 0.000209373 0.001142982 0.000011140 20 1 0.000209304 -0.001132279 0.000021122 21 1 0.000492634 0.000003723 -0.000223170 22 8 0.006384241 -0.000881708 -0.000906722 23 8 0.006371454 0.000935737 -0.000945387 ------------------------------------------------------------------- Cartesian Forces: Max 0.015001280 RMS 0.003953449 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 = 0.000005912 at pt 28 Maximum DWI gradient std dev = 0.006043220 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86677 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628228 0.672359 1.467490 2 6 0 0.626939 -0.668426 1.469097 3 6 0 0.799910 -1.296106 0.103208 4 6 0 2.100140 -0.773227 -0.574310 5 6 0 2.101772 0.769407 -0.575777 6 6 0 0.802014 1.295884 0.099869 7 1 0 0.799445 -2.401812 0.152063 8 1 0 0.460127 -1.306485 2.322908 9 1 0 0.462701 1.312843 2.319724 10 1 0 2.986561 -1.165501 -0.047056 11 1 0 2.161678 -1.162259 -1.606305 12 1 0 2.988679 1.160817 -0.048691 13 1 0 2.164738 1.156411 -1.608440 14 1 0 0.802748 2.401703 0.145308 15 6 0 -2.330049 0.001409 0.313846 16 6 0 -0.389740 -0.780902 -0.782419 17 6 0 -0.388635 0.779181 -0.784358 18 1 0 -2.184375 0.002892 1.403048 19 1 0 -0.376600 -1.244498 -1.785957 20 1 0 -0.374833 1.240193 -1.789066 21 1 0 -3.373617 0.001514 -0.030469 22 8 0 -1.686653 1.155216 -0.259934 23 8 0 -1.687869 -1.154638 -0.256626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340787 0.000000 3 C 2.401165 1.513127 0.000000 4 C 2.902618 2.521273 1.556609 0.000000 5 C 2.521049 2.902414 2.534208 1.542636 0.000000 6 C 1.513066 2.400823 2.591992 2.533943 1.556614 7 H 3.348162 2.183796 1.106786 2.207196 3.504631 8 H 2.162365 1.078860 2.245580 3.371629 3.925137 9 H 1.078852 2.162399 3.439951 3.925344 3.371320 10 H 3.351613 2.848441 2.195695 1.103457 2.192320 11 H 3.894291 3.472375 2.189695 1.104602 2.190185 12 H 2.847651 3.350764 3.293972 2.192328 1.103461 13 H 3.472248 3.894366 3.287451 2.190228 1.104595 14 H 2.183862 3.347988 3.698049 3.504462 2.207219 15 C 3.245377 3.244544 3.394783 4.584262 4.585006 16 C 2.865365 2.472976 1.570044 2.498574 2.941733 17 C 2.473103 2.864441 2.550927 2.940764 2.499145 18 H 2.891898 2.891110 3.504702 4.782194 4.782714 19 H 3.907549 3.454610 2.226159 2.797218 3.415066 20 H 3.454522 3.906661 3.375430 3.413939 2.797728 21 H 4.325353 4.324577 4.372644 5.554998 5.555799 22 O 2.928450 3.415836 3.510534 4.261165 3.821095 23 O 3.416840 2.927945 2.517645 3.820394 4.262063 6 7 8 9 10 6 C 0.000000 7 H 3.698065 0.000000 8 H 3.439638 2.455086 0.000000 9 H 2.245702 4.314025 2.619331 0.000000 10 H 3.294275 2.520236 3.466912 4.256020 0.000000 11 H 3.286667 2.546376 4.284249 4.942302 1.764000 12 H 2.195863 4.186331 4.255071 3.465986 2.326319 13 H 2.189700 4.198136 4.942373 4.283908 2.916263 14 H 1.106753 4.803521 4.313930 2.455470 4.187002 15 C 3.395772 3.949099 3.678586 3.680062 5.455114 16 C 2.551812 2.216928 3.262141 3.838452 3.476792 17 C 1.570504 3.522377 3.837382 3.262651 3.964511 18 H 3.505513 4.031222 3.090954 3.092455 5.496046 19 H 3.376242 2.545267 4.193653 4.909280 3.786934 20 H 2.226240 4.290817 4.908264 4.193911 4.485636 21 H 4.373588 4.819102 4.684745 4.686184 6.466379 22 O 2.518474 4.359229 4.164098 3.361429 5.222066 23 O 3.511646 2.812330 3.360199 4.165452 4.679138 11 12 13 14 15 11 H 0.000000 12 H 2.916637 0.000000 13 H 2.318673 1.764006 0.000000 14 H 4.197221 2.521056 2.545859 0.000000 15 C 5.021625 5.455687 5.023178 3.950220 0.000000 16 C 2.708128 3.965141 3.310717 3.523021 2.361907 17 C 3.308910 3.477513 2.709451 2.217262 2.362217 18 H 5.413129 5.496255 5.414282 4.032259 1.098901 19 H 2.545957 4.486506 3.500611 4.291320 3.126887 20 H 3.498437 3.787930 2.547364 2.545114 3.127250 21 H 5.871722 6.467080 5.873428 4.820149 1.098903 22 O 4.689676 4.680105 4.080647 2.813374 1.440296 23 O 4.079302 5.222515 4.691580 4.360308 1.440236 16 17 18 19 20 16 C 0.000000 17 C 1.560085 0.000000 18 H 2.934504 2.934630 0.000000 19 H 1.105524 2.258013 3.872181 0.000000 20 H 2.257960 1.105513 3.872331 2.484693 0.000000 21 H 3.175079 3.175411 1.862598 3.690040 3.690487 22 O 2.388206 1.449577 2.083528 3.131072 2.016516 23 O 1.449577 2.388758 2.083486 2.016520 3.131716 21 22 23 21 H 0.000000 22 O 2.056583 0.000000 23 O 2.056594 2.309857 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313572 1.1515606 1.0471235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0597150602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000580 0.000002 0.000476 Rot= 1.000000 0.000000 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112160776079 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.16D-08 Max=3.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906675 0.000107632 -0.000961033 2 6 0.001949863 -0.000157773 -0.000916932 3 6 -0.007403805 -0.000616949 -0.002918012 4 6 -0.004353593 -0.000233210 0.001903730 5 6 -0.004441335 0.000221744 0.001877147 6 6 -0.007546816 0.000547782 -0.002996884 7 1 -0.000762430 -0.000078419 -0.000276336 8 1 0.001873668 -0.000006100 -0.000065775 9 1 0.001871927 0.000003121 -0.000073881 10 1 -0.000947094 0.000126963 0.001076401 11 1 0.000554033 -0.000164790 0.000395438 12 1 -0.000965702 -0.000115987 0.001081082 13 1 0.000552229 0.000160094 0.000394317 14 1 -0.000773221 0.000074009 -0.000280745 15 6 0.004079044 0.000024979 -0.000467383 16 6 0.002241899 0.000431088 0.001725823 17 6 0.002244264 -0.000395324 0.001749305 18 1 0.000314627 -0.000000266 -0.000034793 19 1 0.000136272 0.000570733 -0.000120478 20 1 0.000133168 -0.000565189 -0.000117504 21 1 0.000358848 0.000003149 -0.000096644 22 8 0.004492477 -0.000099267 -0.000417865 23 8 0.004485003 0.000161979 -0.000458976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007546816 RMS 0.001991352 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 = 0.000003549 at pt 33 Maximum DWI gradient std dev = 0.012496862 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12202 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634034 0.672397 1.465546 2 6 0 0.632864 -0.668588 1.467244 3 6 0 0.786628 -1.298638 0.099125 4 6 0 2.090827 -0.773839 -0.568722 5 6 0 2.092266 0.769999 -0.570253 6 6 0 0.788476 1.298298 0.095651 7 1 0 0.781166 -2.404712 0.147126 8 1 0 0.502906 -1.307721 2.326491 9 1 0 0.505333 1.313998 2.323129 10 1 0 2.967912 -1.161898 -0.021916 11 1 0 2.172321 -1.166287 -1.597133 12 1 0 2.969648 1.157491 -0.023501 13 1 0 2.175253 1.160317 -1.599340 14 1 0 0.784234 2.404506 0.140298 15 6 0 -2.321587 0.001467 0.313505 16 6 0 -0.387635 -0.780088 -0.783244 17 6 0 -0.386583 0.778400 -0.785191 18 1 0 -2.174607 0.002899 1.402573 19 1 0 -0.374459 -1.235475 -1.791457 20 1 0 -0.372826 1.231209 -1.794564 21 1 0 -3.365287 0.001588 -0.030559 22 8 0 -1.680376 1.155622 -0.260481 23 8 0 -1.681599 -1.154921 -0.257249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340986 0.000000 3 C 2.403200 1.514053 0.000000 4 C 2.889999 2.506371 1.556396 0.000000 5 C 2.506081 2.889772 2.536142 1.543840 0.000000 6 C 1.514007 2.402941 2.596939 2.535994 1.556405 7 H 3.350893 2.186055 1.107129 2.210746 3.508904 8 H 2.163167 1.078743 2.245382 3.344964 3.903090 9 H 1.078733 2.163203 3.442555 3.903288 3.344540 10 H 3.320266 2.813077 2.188915 1.104022 2.190811 11 H 3.889356 3.465263 2.194300 1.103760 2.193193 12 H 2.812058 3.319254 3.288340 2.190806 1.104032 13 H 3.465104 3.889447 3.295379 2.193231 1.103746 14 H 2.186102 3.350762 3.703373 3.508814 2.210756 15 C 3.242381 3.241738 3.375978 4.566051 4.566593 16 C 2.865410 2.473570 1.557678 2.487736 2.932242 17 C 2.473603 2.864701 2.544116 2.931530 2.488165 18 H 2.888019 2.887381 3.487390 4.762694 4.763055 19 H 3.907058 3.457629 2.219552 2.790309 3.405584 20 H 3.457507 3.906410 3.366084 3.404775 2.790758 21 H 4.322370 4.321778 4.352678 5.537156 5.537745 22 O 2.927314 3.415238 3.498402 4.247329 3.804930 23 O 3.416031 2.926967 2.497959 3.804397 4.247981 6 7 8 9 10 6 C 0.000000 7 H 3.703376 0.000000 8 H 3.442315 2.455698 0.000000 9 H 2.245456 4.317393 2.621723 0.000000 10 H 3.288819 2.520917 3.407717 4.206375 0.000000 11 H 3.294651 2.551754 4.266354 4.929414 1.764736 12 H 2.188958 4.184239 4.205300 3.406467 2.319390 13 H 2.194352 4.207500 4.929514 4.265912 2.917063 14 H 1.107116 4.809224 4.317316 2.455961 4.184973 15 C 3.376643 3.929944 3.707269 3.708476 5.426299 16 C 2.544677 2.207054 3.277485 3.851251 3.461949 17 C 1.557864 3.516399 3.850410 3.277809 3.949682 18 H 3.487974 4.013643 3.120965 3.122256 5.461815 19 H 3.366541 2.541789 4.210996 4.919722 3.782609 20 H 2.219467 4.280396 4.918961 4.211106 4.475464 21 H 4.353290 4.797388 4.715177 4.716351 6.439192 22 O 2.498482 4.347564 4.186550 3.387837 5.199461 23 O 3.499156 2.791184 3.386904 4.187670 4.655468 11 12 13 14 15 11 H 0.000000 12 H 2.917532 0.000000 13 H 2.326607 1.764749 0.000000 14 H 4.206663 2.521489 2.551328 0.000000 15 C 5.020896 5.426521 5.022298 3.930740 0.000000 16 C 2.713843 3.950034 3.316561 3.516794 2.356662 17 C 3.314974 3.462394 2.715088 2.207162 2.356904 18 H 5.409345 5.461696 5.410395 4.014448 1.098942 19 H 2.555120 4.476048 3.503963 4.280620 3.122851 20 H 3.502105 3.783415 2.556529 2.541477 3.123122 21 H 5.872239 6.439531 5.873781 4.798097 1.098950 22 O 4.692673 4.656058 4.081475 2.791887 1.439683 23 O 4.080211 5.199614 4.694341 4.348321 1.439645 16 17 18 19 20 16 C 0.000000 17 C 1.558490 0.000000 18 H 2.929869 2.929973 0.000000 19 H 1.106366 2.251313 3.869875 0.000000 20 H 2.251290 1.106372 3.869993 2.466687 0.000000 21 H 3.169222 3.169477 1.863220 3.684582 3.684903 22 O 2.385673 1.446207 2.082975 3.125165 2.017130 23 O 1.446206 2.386110 2.082934 2.017151 3.125675 21 22 23 21 H 0.000000 22 O 2.055137 0.000000 23 O 2.055167 2.310546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322239 1.1593319 1.0525817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5205971998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000622 0.000001 0.000615 Rot= 1.000000 0.000001 0.000021 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113274130458 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002064830 0.000148847 -0.000263662 2 6 0.002107531 -0.000188732 -0.000238157 3 6 -0.003182999 -0.000972159 -0.000583627 4 6 -0.002500334 -0.000251505 0.001975726 5 6 -0.002555277 0.000247816 0.001953790 6 6 -0.003241194 0.000946207 -0.000610639 7 1 -0.000420391 -0.000072610 -0.000071499 8 1 0.000993880 0.000158608 -0.000139692 9 1 0.000987280 -0.000161185 -0.000142707 10 1 -0.000448990 0.000120891 0.000484544 11 1 0.000181260 -0.000046094 0.000317726 12 1 -0.000457576 -0.000114464 0.000482739 13 1 0.000175919 0.000043256 0.000315674 14 1 -0.000425392 0.000070878 -0.000072228 15 6 0.002380860 0.000017970 0.000126539 16 6 -0.000028063 0.000202013 -0.001400627 17 6 -0.000059531 -0.000205667 -0.001419803 18 1 0.000285988 0.000000426 -0.000000291 19 1 0.000019019 0.000114099 -0.000150683 20 1 0.000014616 -0.000115177 -0.000152399 21 1 0.000180894 0.000001685 0.000069221 22 8 0.001964501 0.000316131 -0.000223375 23 8 0.001963171 -0.000261236 -0.000256572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241194 RMS 0.001037363 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 = 0.000000574 at pt 24 Maximum DWI gradient std dev = 0.022088744 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37520 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643176 0.672422 1.464535 2 6 0 0.642209 -0.668783 1.466318 3 6 0 0.775387 -1.301701 0.097184 4 6 0 2.082421 -0.774632 -0.559977 5 6 0 2.083647 0.770792 -0.561624 6 6 0 0.777020 1.301265 0.093620 7 1 0 0.763293 -2.407760 0.144804 8 1 0 0.543135 -1.306836 2.330287 9 1 0 0.545140 1.312956 2.326770 10 1 0 2.953556 -1.158730 -0.000403 11 1 0 2.178780 -1.168060 -1.586109 12 1 0 2.955001 1.154664 -0.002218 13 1 0 2.181343 1.161920 -1.588492 14 1 0 0.766152 2.407467 0.137979 15 6 0 -2.312563 0.001543 0.315652 16 6 0 -0.388703 -0.779827 -0.790458 17 6 0 -0.387765 0.778109 -0.792492 18 1 0 -2.157475 0.002928 1.403700 19 1 0 -0.374821 -1.233985 -1.799238 20 1 0 -0.373394 1.229602 -1.802464 21 1 0 -3.358505 0.001671 -0.021501 22 8 0 -1.676540 1.156465 -0.262044 23 8 0 -1.677775 -1.155594 -0.258911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341207 0.000000 3 C 2.405055 1.514216 0.000000 4 C 2.874724 2.488229 1.554992 0.000000 5 C 2.487962 2.874486 2.537873 1.545425 0.000000 6 C 1.514188 2.404904 2.602969 2.537835 1.554998 7 H 3.353153 2.187487 1.107150 2.214481 3.513626 8 H 2.162637 1.078596 2.245154 3.317570 3.879802 9 H 1.078584 2.162658 3.443907 3.880021 3.317193 10 H 3.291962 2.780942 2.185037 1.104324 2.189696 11 H 3.879675 3.453641 2.195643 1.103185 2.194941 12 H 2.780010 3.290982 3.285472 2.189674 1.104333 13 H 3.453482 3.879725 3.299643 2.194962 1.103169 14 H 2.187522 3.353082 3.709403 3.513610 2.214485 15 C 3.241358 3.240994 3.358810 4.548082 4.548408 16 C 2.873812 2.483575 1.554144 2.481855 2.927336 17 C 2.483582 2.873424 2.543630 2.926924 2.482183 18 H 2.880203 2.879818 3.465649 4.736808 4.737007 19 H 3.914450 3.466650 2.219004 2.790128 3.405126 20 H 3.466575 3.914109 3.366876 3.404666 2.790562 21 H 4.321072 4.320744 4.336119 5.522344 5.522708 22 O 2.931971 3.419848 3.490497 4.236471 3.791767 23 O 3.420339 2.931847 2.483174 3.791417 4.236849 6 7 8 9 10 6 C 0.000000 7 H 3.709403 0.000000 8 H 3.443773 2.456997 0.000000 9 H 2.245187 4.318830 2.619795 0.000000 10 H 3.285989 2.525552 3.356214 4.162383 0.000000 11 H 3.299089 2.556662 4.246498 4.912722 1.764887 12 H 2.185012 4.185220 4.161329 3.355097 2.313396 13 H 2.195687 4.214000 4.912770 4.246086 2.916120 14 H 1.107144 4.815232 4.318795 2.457154 4.185886 15 C 3.359181 3.910858 3.731704 3.732407 5.401678 16 C 2.543904 2.202720 3.299258 3.868968 3.455206 17 C 1.554224 3.514714 3.868503 3.299419 3.942484 18 H 3.466014 3.990879 3.141232 3.142031 5.426195 19 H 3.367068 2.540147 4.230948 4.935299 3.784120 20 H 2.218946 4.279522 4.934893 4.230984 4.474388 21 H 4.336447 4.777262 4.739820 4.740495 6.417873 22 O 2.483429 4.338434 4.208918 3.415012 5.183278 23 O 3.490910 2.773033 3.414566 4.209612 4.638541 11 12 13 14 15 11 H 0.000000 12 H 2.916552 0.000000 13 H 2.329983 1.764897 0.000000 14 H 4.213359 2.525911 2.556336 0.000000 15 C 5.015658 5.401662 5.016715 3.911333 0.000000 16 C 2.715834 3.942580 3.318490 3.514901 2.352712 17 C 3.317312 3.455490 2.716845 2.202751 2.352846 18 H 5.395673 5.425912 5.396464 3.991423 1.099046 19 H 2.563328 4.474667 3.509808 4.279580 3.123161 20 H 3.508445 3.784800 2.564575 2.539931 3.123287 21 H 5.871780 6.417954 5.872952 4.777666 1.098940 22 O 4.692554 4.638824 4.079554 2.773404 1.439480 23 O 4.078557 5.183223 4.693767 4.338860 1.439460 16 17 18 19 20 16 C 0.000000 17 C 1.557937 0.000000 18 H 2.924994 2.925071 0.000000 19 H 1.106386 2.249940 3.868672 0.000000 20 H 2.249933 1.106389 3.868742 2.463590 0.000000 21 H 3.165716 3.165846 1.863779 3.686403 3.686535 22 O 2.384738 1.444116 2.082463 3.125971 2.019018 23 O 1.444108 2.384961 2.082442 2.019019 3.126200 21 22 23 21 H 0.000000 22 O 2.054366 0.000000 23 O 2.054381 2.312062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299701 1.1648671 1.0565281 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7774012253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000580 -0.000001 0.000714 Rot= 1.000000 0.000002 -0.000041 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113817809406 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117430 0.000094736 0.000061281 2 6 0.001145584 -0.000119041 0.000071847 3 6 -0.001180200 -0.000254053 -0.000120716 4 6 -0.000749463 -0.000108416 0.001089355 5 6 -0.000776229 0.000109698 0.001069963 6 6 -0.001203373 0.000242301 -0.000128088 7 1 -0.000163315 -0.000003100 -0.000011874 8 1 0.000400961 0.000115894 -0.000149003 9 1 0.000394983 -0.000116137 -0.000147530 10 1 -0.000149779 0.000030063 0.000172126 11 1 0.000056580 0.000007678 0.000156480 12 1 -0.000151247 -0.000025631 0.000168440 13 1 0.000051490 -0.000009131 0.000152759 14 1 -0.000165384 0.000002311 -0.000011317 15 6 0.001103452 0.000010266 0.000538765 16 6 -0.000219972 0.000015897 -0.000967182 17 6 -0.000233097 -0.000021296 -0.000979111 18 1 0.000229480 0.000000333 0.000010261 19 1 -0.000010567 -0.000006419 -0.000072627 20 1 -0.000012559 0.000004973 -0.000073870 21 1 0.000065980 0.000000986 0.000174425 22 8 0.000226648 0.000060083 -0.000494408 23 8 0.000222597 -0.000031996 -0.000509976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203373 RMS 0.000449197 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032056829 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63026 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651221 0.672361 1.464653 2 6 0 0.650476 -0.668941 1.466488 3 6 0 0.767596 -1.302655 0.096121 4 6 0 2.078631 -0.775094 -0.551335 5 6 0 2.079611 0.771300 -0.553231 6 6 0 0.769057 1.302123 0.092534 7 1 0 0.750880 -2.408663 0.143401 8 1 0 0.573235 -1.306587 2.332715 9 1 0 0.574704 1.312473 2.329115 10 1 0 2.944930 -1.157656 0.017009 11 1 0 2.185360 -1.168553 -1.576063 12 1 0 2.946204 1.154134 0.014486 13 1 0 2.187191 1.162121 -1.578868 14 1 0 0.753555 2.408276 0.136697 15 6 0 -2.301104 0.001642 0.325812 16 6 0 -0.390764 -0.779858 -0.796945 17 6 0 -0.389903 0.778100 -0.799054 18 1 0 -2.118943 0.002981 1.410000 19 1 0 -0.374897 -1.234958 -1.805150 20 1 0 -0.373595 1.230447 -1.808489 21 1 0 -3.354927 0.001812 0.014027 22 8 0 -1.678770 1.155492 -0.269319 23 8 0 -1.680043 -1.154462 -0.266257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341303 0.000000 3 C 2.405642 1.514337 0.000000 4 C 2.863012 2.474369 1.554455 0.000000 5 C 2.474257 2.862863 2.538569 1.546395 0.000000 6 C 1.514330 2.405598 2.604781 2.538578 1.554457 7 H 3.353856 2.187984 1.107144 2.216784 3.516104 8 H 2.162371 1.078383 2.245027 3.296429 3.862055 9 H 1.078375 2.162376 3.444179 3.862218 3.296291 10 H 3.271963 2.757599 2.183590 1.104465 2.189708 11 H 3.871499 3.444212 2.196414 1.102845 2.195540 12 H 2.757179 3.271433 3.284632 2.189693 1.104467 13 H 3.444139 3.871495 3.300903 2.195544 1.102835 14 H 2.187999 3.353838 3.711180 3.516114 2.216781 15 C 3.234663 3.234600 3.342285 4.533738 4.533845 16 C 2.882620 2.493914 1.553281 2.481583 2.927156 17 C 2.493891 2.882533 2.543754 2.927018 2.481728 18 H 2.850414 2.850324 3.429733 4.698070 4.698132 19 H 3.922041 3.474965 2.219168 2.793444 3.408370 20 H 3.474934 3.921972 3.368451 3.408231 2.793690 21 H 4.313140 4.313097 4.324763 5.517859 5.517980 22 O 2.944305 3.430301 3.487226 4.233764 3.788620 23 O 3.430470 2.944394 2.478754 3.788512 4.233901 6 7 8 9 10 6 C 0.000000 7 H 3.711179 0.000000 8 H 3.444143 2.457483 0.000000 9 H 2.245033 4.319171 2.619063 0.000000 10 H 3.284911 2.528805 3.318074 4.131022 0.000000 11 H 3.300662 2.559720 4.230431 4.898991 1.764920 12 H 2.183566 4.186835 4.130413 3.317618 2.311791 13 H 2.196426 4.216598 4.898965 4.230254 2.915880 14 H 1.107143 4.816944 4.319169 2.457533 4.187162 15 C 3.342388 3.893256 3.741783 3.741894 5.381469 16 C 2.543817 2.200137 3.316852 3.883585 3.454288 17 C 1.553293 3.513555 3.883495 3.316846 3.941348 18 H 3.429873 3.956789 3.132761 3.132934 5.378691 19 H 3.368474 2.538072 4.245706 4.948060 3.787809 20 H 2.219162 4.279888 4.947989 4.245676 4.477509 21 H 4.324838 4.762854 4.745385 4.745468 6.405668 22 O 2.478769 4.333213 4.231305 3.443058 5.177958 23 O 3.487354 2.765904 3.443118 4.231502 4.633642 11 12 13 14 15 11 H 0.000000 12 H 2.916093 0.000000 13 H 2.330676 1.764919 0.000000 14 H 4.216316 2.528936 2.559566 0.000000 15 C 5.011471 5.381394 5.011917 3.893403 0.000000 16 C 2.719287 3.941332 3.320925 3.513595 2.349622 17 C 3.320419 3.454397 2.719742 2.200136 2.349660 18 H 5.368062 5.378506 5.368401 3.957017 1.099385 19 H 2.571344 4.477561 3.515891 4.279875 3.127372 20 H 3.515320 3.788156 2.571968 2.538010 3.127378 21 H 5.881575 6.405630 5.882067 4.762955 1.098979 22 O 4.694706 4.633674 4.081742 2.765957 1.439740 23 O 4.081316 5.177895 4.695211 4.333344 1.439735 16 17 18 19 20 16 C 0.000000 17 C 1.557960 0.000000 18 H 2.910334 2.910380 0.000000 19 H 1.106276 2.250524 3.861526 0.000000 20 H 2.250521 1.106274 3.861552 2.465408 0.000000 21 H 3.170954 3.170977 1.864511 3.703996 3.703978 22 O 2.383890 1.443684 2.083782 3.126198 2.019442 23 O 1.443676 2.383932 2.083781 2.019426 3.126193 21 22 23 21 H 0.000000 22 O 2.054450 0.000000 23 O 2.054450 2.309957 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281985 1.1668696 1.0586236 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8782630501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000819 0.000000 0.001003 Rot= 1.000000 0.000003 -0.000156 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007068006 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.37D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106055 0.000048022 0.000075834 2 6 0.000109223 -0.000056139 0.000077693 3 6 -0.000133810 0.000000453 0.000034910 4 6 -0.000025937 -0.000020807 0.000188797 5 6 -0.000033989 0.000021436 0.000179621 6 6 -0.000137540 -0.000003325 0.000036291 7 1 -0.000016195 0.000010164 0.000003341 8 1 0.000053350 0.000053630 -0.000093199 9 1 0.000052226 -0.000052528 -0.000090514 10 1 -0.000028140 0.000006269 0.000017258 11 1 0.000011339 0.000005727 0.000044385 12 1 -0.000026581 -0.000004076 0.000016066 13 1 0.000009295 -0.000005680 0.000040730 14 1 -0.000016682 -0.000010289 0.000003874 15 6 0.000463813 0.000002428 0.000514250 16 6 -0.000049718 -0.000007065 -0.000130603 17 6 -0.000050924 0.000006229 -0.000132048 18 1 0.000123588 -0.000000143 -0.000157999 19 1 0.000007232 -0.000000582 -0.000007868 20 1 0.000007185 0.000000513 -0.000008052 21 1 0.000187242 0.000000330 0.000189107 22 8 -0.000305188 -0.000194235 -0.000400865 23 8 -0.000305845 0.000199667 -0.000401009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514250 RMS 0.000142524 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 = 0.000000232 at pt 15 Maximum DWI gradient std dev = 0.086911124 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24046 NET REACTION COORDINATE UP TO THIS POINT = 4.87072 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649742 0.672322 1.464719 2 6 0 0.649011 -0.669031 1.466543 3 6 0 0.764812 -1.302659 0.096019 4 6 0 2.077998 -0.775150 -0.547250 5 6 0 2.078844 0.771399 -0.549346 6 6 0 0.766231 1.302089 0.092474 7 1 0 0.747466 -2.408650 0.143277 8 1 0 0.575238 -1.306701 2.332812 9 1 0 0.576663 1.312429 2.329248 10 1 0 2.942320 -1.157464 0.024237 11 1 0 2.188409 -1.168716 -1.571445 12 1 0 2.943577 1.154313 0.021115 13 1 0 2.189698 1.162067 -1.574601 14 1 0 0.750091 2.408223 0.136717 15 6 0 -2.285364 0.001697 0.342619 16 6 0 -0.391067 -0.780187 -0.800460 17 6 0 -0.390223 0.778435 -0.802573 18 1 0 -2.064780 0.003028 1.419983 19 1 0 -0.372869 -1.235791 -1.808234 20 1 0 -0.371546 1.231284 -1.811579 21 1 0 -3.349426 0.001906 0.068070 22 8 0 -1.682642 1.152904 -0.278523 23 8 0 -1.683897 -1.151834 -0.275419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405646 1.514342 0.000000 4 C 2.860613 2.471564 1.554515 0.000000 5 C 2.471559 2.860606 2.538679 1.546551 0.000000 6 C 1.514342 2.405643 2.604751 2.538681 1.554515 7 H 3.353826 2.187923 1.107136 2.217085 3.516391 8 H 2.162330 1.078187 2.244816 3.291746 3.858260 9 H 1.078187 2.162331 3.444038 3.858268 3.291742 10 H 3.267878 2.752832 2.183524 1.104453 2.189772 11 H 3.869782 3.442210 2.196590 1.102752 2.195618 12 H 2.752814 3.267855 3.284713 2.189771 1.104452 13 H 3.442205 3.869779 3.300931 2.195618 1.102750 14 H 2.187924 3.353825 3.711135 3.516392 2.217084 15 C 3.213050 3.213042 3.326519 4.520429 4.520437 16 C 2.885151 2.496682 1.553289 2.482020 2.927616 17 C 2.496677 2.885144 2.544116 2.927615 2.482028 18 H 2.796173 2.796157 3.385896 4.651685 4.651695 19 H 3.924136 3.477013 2.219227 2.794462 3.409473 20 H 3.477009 3.924133 3.369141 3.409483 2.794484 21 H 4.288756 4.288751 4.316205 5.517187 5.517194 22 O 2.951247 3.435303 3.487134 4.234621 3.790470 23 O 3.435330 2.951270 2.481309 3.790467 4.234629 6 7 8 9 10 6 C 0.000000 7 H 3.711135 0.000000 8 H 3.444036 2.457238 0.000000 9 H 2.244817 4.319036 2.619133 0.000000 10 H 3.284725 2.529234 3.309815 4.124292 0.000000 11 H 3.300924 2.560083 4.226652 4.895836 1.764854 12 H 2.183521 4.187187 4.124265 3.309797 2.311780 13 H 2.196588 4.216771 4.895832 4.226645 2.915981 14 H 1.107136 4.816879 4.319036 2.457241 4.187200 15 C 3.326534 3.879119 3.722340 3.722353 5.364113 16 C 2.544119 2.199725 3.320897 3.887237 3.454553 17 C 1.553290 3.513756 3.887229 3.320891 3.941721 18 H 3.385922 3.918533 3.085181 3.085209 5.325965 19 H 3.369135 2.537547 4.248787 4.951140 3.788742 20 H 2.219227 4.280511 4.951136 4.248780 4.478622 21 H 4.316214 4.754047 4.716407 4.716415 6.397822 22 O 2.481305 4.332206 4.238720 3.454037 5.178778 23 O 3.487150 2.768831 3.454062 4.238751 4.635916 11 12 13 14 15 11 H 0.000000 12 H 2.915989 0.000000 13 H 2.330786 1.764852 0.000000 14 H 4.216761 2.529236 2.560075 0.000000 15 C 5.004813 5.364113 5.004835 3.879143 0.000000 16 C 2.720124 3.941716 3.321444 3.513759 2.346557 17 C 3.321432 3.454558 2.720145 2.199725 2.346561 18 H 5.330220 5.325968 5.330243 3.918576 1.099715 19 H 2.573075 4.478608 3.517251 4.280503 3.132919 20 H 3.517249 3.788765 2.573115 2.537541 3.132914 21 H 5.892876 6.397822 5.892897 4.754062 1.098911 22 O 4.695381 4.635913 4.083493 2.768833 1.440267 23 O 4.083470 5.178781 4.695397 4.332223 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.558624 0.000000 18 H 2.888790 2.888798 0.000000 19 H 1.106126 2.251391 3.849496 0.000000 20 H 2.251390 1.106126 3.849500 2.467078 0.000000 21 H 3.180864 3.180864 1.864936 3.729919 3.729908 22 O 2.382734 1.444023 2.086425 3.124321 2.018756 23 O 1.444022 2.382734 2.086424 2.018753 3.124308 21 22 23 21 H 0.000000 22 O 2.055016 0.000000 23 O 2.055014 2.304740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267817 1.1684551 1.0610864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9848855056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\TS_IRC_endo_pm6.chk" B after Tr= 0.000700 0.000001 0.000954 Rot= 1.000000 0.000001 -0.000211 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056157365 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018171 0.000007890 -0.000003352 2 6 -0.000018268 -0.000008260 -0.000003401 3 6 -0.000015127 -0.000001453 -0.000010136 4 6 0.000000862 -0.000001813 0.000023717 5 6 0.000000416 0.000001487 0.000023340 6 6 -0.000015599 0.000001327 -0.000009764 7 1 -0.000000688 0.000000628 -0.000000603 8 1 -0.000001953 0.000000828 -0.000002679 9 1 -0.000001954 -0.000000853 -0.000002626 10 1 -0.000003990 0.000000885 0.000001722 11 1 0.000001059 0.000000960 0.000005643 12 1 -0.000003424 -0.000000611 0.000001952 13 1 0.000001041 -0.000000764 0.000004886 14 1 -0.000000737 -0.000000622 -0.000000558 15 6 0.000058186 0.000000464 0.000044388 16 6 -0.000032509 -0.000007851 -0.000037734 17 6 -0.000032672 0.000007981 -0.000037874 18 1 -0.000053813 -0.000000370 -0.000373498 19 1 0.000004148 0.000003645 -0.000001006 20 1 0.000004181 -0.000003659 -0.000000955 21 1 0.000385595 -0.000000020 0.000097662 22 8 -0.000128587 -0.000217758 0.000140650 23 8 -0.000127996 0.000217939 0.000140226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385595 RMS 0.000083506 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 = 0.000000825 at pt 19 Maximum DWI gradient std dev = 0.418088001 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25126 NET REACTION COORDINATE UP TO THIS POINT = 5.12198 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000382 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12198 2 -0.10785 -4.87072 3 -0.10766 -4.63026 4 -0.10711 -4.37520 5 -0.10600 -4.12202 6 -0.10388 -3.86677 7 -0.10034 -3.60957 8 -0.09537 -3.35190 9 -0.08912 -3.09411 10 -0.08181 -2.83628 11 -0.07366 -2.57843 12 -0.06488 -2.32058 13 -0.05567 -2.06274 14 -0.04624 -1.80489 15 -0.03678 -1.54705 16 -0.02755 -1.28922 17 -0.01886 -1.03139 18 -0.01115 -0.77355 19 -0.00503 -0.51572 20 -0.00121 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00329 0.51554 24 -0.00631 0.77331 25 -0.00963 1.03110 26 -0.01299 1.28890 27 -0.01628 1.54672 28 -0.01941 1.80454 29 -0.02235 2.06238 30 -0.02508 2.32022 31 -0.02760 2.57808 32 -0.02991 2.83594 33 -0.03202 3.09380 34 -0.03393 3.35166 35 -0.03565 3.60953 36 -0.03721 3.86739 37 -0.03860 4.12524 38 -0.03986 4.38310 39 -0.04098 4.64094 40 -0.04198 4.89879 41 -0.04288 5.15663 42 -0.04368 5.41446 43 -0.04440 5.67230 44 -0.04505 5.93013 45 -0.04563 6.18798 46 -0.04615 6.44583 47 -0.04661 6.70369 48 -0.04704 6.96155 49 -0.04742 7.21942 50 -0.04776 7.47730 51 -0.04806 7.73518 52 -0.04834 7.99306 53 -0.04858 8.25095 54 -0.04880 8.50883 55 -0.04899 8.76672 56 -0.04916 9.02461 57 -0.04931 9.28249 58 -0.04945 9.54038 59 -0.04956 9.79827 60 -0.04966 10.05616 61 -0.04975 10.31405 62 -0.04983 10.57195 63 -0.04989 10.82984 64 -0.04994 11.08773 65 -0.04999 11.34561 66 -0.05003 11.60344 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649742 0.672322 1.464719 2 6 0 0.649011 -0.669031 1.466543 3 6 0 0.764812 -1.302659 0.096019 4 6 0 2.077998 -0.775150 -0.547250 5 6 0 2.078844 0.771399 -0.549346 6 6 0 0.766231 1.302089 0.092474 7 1 0 0.747466 -2.408650 0.143277 8 1 0 0.575238 -1.306701 2.332812 9 1 0 0.576663 1.312429 2.329248 10 1 0 2.942320 -1.157464 0.024237 11 1 0 2.188409 -1.168716 -1.571445 12 1 0 2.943577 1.154313 0.021115 13 1 0 2.189698 1.162067 -1.574601 14 1 0 0.750091 2.408223 0.136717 15 6 0 -2.285364 0.001697 0.342619 16 6 0 -0.391067 -0.780187 -0.800460 17 6 0 -0.390223 0.778435 -0.802573 18 1 0 -2.064780 0.003028 1.419983 19 1 0 -0.372869 -1.235791 -1.808234 20 1 0 -0.371546 1.231284 -1.811579 21 1 0 -3.349426 0.001906 0.068070 22 8 0 -1.682642 1.152904 -0.278523 23 8 0 -1.683897 -1.151834 -0.275419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405646 1.514342 0.000000 4 C 2.860613 2.471564 1.554515 0.000000 5 C 2.471559 2.860606 2.538679 1.546551 0.000000 6 C 1.514342 2.405643 2.604751 2.538681 1.554515 7 H 3.353826 2.187923 1.107136 2.217085 3.516391 8 H 2.162330 1.078187 2.244816 3.291746 3.858260 9 H 1.078187 2.162331 3.444038 3.858268 3.291742 10 H 3.267878 2.752832 2.183524 1.104453 2.189772 11 H 3.869782 3.442210 2.196590 1.102752 2.195618 12 H 2.752814 3.267855 3.284713 2.189771 1.104452 13 H 3.442205 3.869779 3.300931 2.195618 1.102750 14 H 2.187924 3.353825 3.711135 3.516392 2.217084 15 C 3.213050 3.213042 3.326519 4.520429 4.520437 16 C 2.885151 2.496682 1.553289 2.482020 2.927616 17 C 2.496677 2.885144 2.544116 2.927615 2.482028 18 H 2.796173 2.796157 3.385896 4.651685 4.651695 19 H 3.924136 3.477013 2.219227 2.794462 3.409473 20 H 3.477009 3.924133 3.369141 3.409483 2.794484 21 H 4.288756 4.288751 4.316205 5.517187 5.517194 22 O 2.951247 3.435303 3.487134 4.234621 3.790470 23 O 3.435330 2.951270 2.481309 3.790467 4.234629 6 7 8 9 10 6 C 0.000000 7 H 3.711135 0.000000 8 H 3.444036 2.457238 0.000000 9 H 2.244817 4.319036 2.619133 0.000000 10 H 3.284725 2.529234 3.309815 4.124292 0.000000 11 H 3.300924 2.560083 4.226652 4.895836 1.764854 12 H 2.183521 4.187187 4.124265 3.309797 2.311780 13 H 2.196588 4.216771 4.895832 4.226645 2.915981 14 H 1.107136 4.816879 4.319036 2.457241 4.187200 15 C 3.326534 3.879119 3.722340 3.722353 5.364113 16 C 2.544119 2.199725 3.320897 3.887237 3.454553 17 C 1.553290 3.513756 3.887229 3.320891 3.941721 18 H 3.385922 3.918533 3.085181 3.085209 5.325965 19 H 3.369135 2.537547 4.248787 4.951140 3.788742 20 H 2.219227 4.280511 4.951136 4.248780 4.478622 21 H 4.316214 4.754047 4.716407 4.716415 6.397822 22 O 2.481305 4.332206 4.238720 3.454037 5.178778 23 O 3.487150 2.768831 3.454062 4.238751 4.635916 11 12 13 14 15 11 H 0.000000 12 H 2.915989 0.000000 13 H 2.330786 1.764852 0.000000 14 H 4.216761 2.529236 2.560075 0.000000 15 C 5.004813 5.364113 5.004835 3.879143 0.000000 16 C 2.720124 3.941716 3.321444 3.513759 2.346557 17 C 3.321432 3.454558 2.720145 2.199725 2.346561 18 H 5.330220 5.325968 5.330243 3.918576 1.099715 19 H 2.573075 4.478608 3.517251 4.280503 3.132919 20 H 3.517249 3.788765 2.573115 2.537541 3.132914 21 H 5.892876 6.397822 5.892897 4.754062 1.098911 22 O 4.695381 4.635913 4.083493 2.768833 1.440267 23 O 4.083470 5.178781 4.695397 4.332223 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.558624 0.000000 18 H 2.888790 2.888798 0.000000 19 H 1.106126 2.251391 3.849496 0.000000 20 H 2.251390 1.106126 3.849500 2.467078 0.000000 21 H 3.180864 3.180864 1.864936 3.729919 3.729908 22 O 2.382734 1.444023 2.086425 3.124321 2.018756 23 O 1.444022 2.382734 2.086424 2.018753 3.124308 21 22 23 21 H 0.000000 22 O 2.055016 0.000000 23 O 2.055014 2.304740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267817 1.1684551 1.0610864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63753 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55832 -0.53880 -0.51918 -0.51494 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41847 -0.41592 -0.38060 -0.37889 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06153 0.08177 0.11361 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14838 Alpha virt. eigenvalues -- 0.15503 0.16503 0.17157 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20016 0.20334 0.20884 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 1 1 C 1S 0.18635 -0.23378 0.03719 0.40550 -0.16678 2 1PX -0.00716 -0.02688 -0.00492 0.00429 -0.00998 3 1PY -0.04474 0.05466 0.02881 -0.13041 -0.12672 4 1PZ -0.07811 0.07960 -0.02213 0.03219 0.07923 5 2 C 1S 0.18635 -0.23378 -0.03719 0.40548 0.16683 6 1PX -0.00711 -0.02694 0.00495 0.00443 0.00984 7 1PY 0.04453 -0.05441 0.02887 0.13051 -0.12693 8 1PZ -0.07823 0.07975 0.02205 0.03184 -0.07888 9 3 C 1S 0.23212 -0.27102 -0.11099 0.00648 0.43033 10 1PX -0.03465 -0.05175 0.04117 0.03782 0.01609 11 1PY 0.07920 -0.07869 0.00672 0.02641 -0.02835 12 1PZ -0.01069 -0.00191 0.01343 0.17160 -0.01700 13 4 C 1S 0.15687 -0.28626 -0.03047 -0.07624 0.22737 14 1PX -0.05714 0.06239 0.01677 0.01079 -0.07482 15 1PY 0.02741 -0.04729 0.01894 -0.00873 -0.13141 16 1PZ 0.02223 -0.03392 -0.00464 0.05674 0.03285 17 5 C 1S 0.15687 -0.28626 0.03046 -0.07621 -0.22737 18 1PX -0.05717 0.06244 -0.01675 0.01079 0.07468 19 1PY -0.02728 0.04713 0.01897 0.00889 -0.13158 20 1PZ 0.02230 -0.03405 0.00459 0.05672 -0.03248 21 6 C 1S 0.23212 -0.27102 0.11099 0.00654 -0.43033 22 1PX -0.03474 -0.05167 -0.04116 0.03779 -0.01611 23 1PY -0.07919 0.07874 0.00673 -0.02598 -0.02829 24 1PZ -0.01048 -0.00212 -0.01344 0.17166 0.01710 25 7 H 1S 0.07151 -0.08577 -0.05452 -0.00644 0.20687 26 8 H 1S 0.04956 -0.06535 -0.01751 0.16350 0.08316 27 9 H 1S 0.04956 -0.06535 0.01751 0.16351 -0.08313 28 10 H 1S 0.05402 -0.10951 -0.01240 -0.01296 0.10527 29 11 H 1S 0.05819 -0.10692 -0.01545 -0.06229 0.10920 30 12 H 1S 0.05403 -0.10951 0.01240 -0.01295 -0.10527 31 13 H 1S 0.05819 -0.10692 0.01545 -0.06227 -0.10921 32 14 H 1S 0.07151 -0.08577 0.05452 -0.00642 -0.20687 33 15 C 1S 0.25574 0.27685 0.00000 0.30452 0.00002 34 1PX 0.12901 0.08092 0.00014 -0.02957 0.00006 35 1PY -0.00019 -0.00017 0.25045 0.00004 0.12149 36 1PZ -0.08821 -0.09109 -0.00034 0.02279 -0.00016 37 16 C 1S 0.33691 -0.03949 -0.18854 -0.31433 0.17604 38 1PX -0.05470 -0.18242 0.11486 0.00623 0.11467 39 1PY 0.06933 0.00236 0.10421 -0.03588 -0.10016 40 1PZ 0.08040 0.00078 -0.06300 0.07152 0.02917 41 17 C 1S 0.33691 -0.03950 0.18854 -0.31430 -0.17608 42 1PX -0.05478 -0.18242 -0.11475 0.00628 -0.11478 43 1PY -0.06905 -0.00216 0.10450 0.03608 -0.10011 44 1PZ 0.08058 0.00078 0.06272 0.07142 -0.02889 45 18 H 1S 0.09310 0.08483 0.00000 0.14899 0.00001 46 19 H 1S 0.10650 -0.02198 -0.07520 -0.16469 0.08889 47 20 H 1S 0.10650 -0.02198 0.07520 -0.16468 -0.08892 48 21 H 1S 0.06989 0.09617 0.00000 0.14398 0.00001 49 22 O 1S 0.35824 0.34673 0.60364 0.01735 0.18708 50 1PX 0.08938 -0.01305 0.08230 -0.16275 -0.08219 51 1PY -0.15971 -0.13613 -0.07765 -0.05760 -0.04041 52 1PZ 0.00466 0.02186 0.00272 0.12190 0.03397 53 23 O 1S 0.35824 0.34674 -0.60363 0.01738 -0.18708 54 1PX 0.08956 -0.01290 -0.08239 -0.16270 0.08212 55 1PY 0.15962 0.13620 -0.07756 0.05811 -0.04058 56 1PZ 0.00423 0.02150 -0.00252 0.12175 -0.03384 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.24294 -0.11352 0.09911 -0.15134 0.31420 2 1PX 0.03841 -0.02966 0.02630 0.01162 -0.01450 3 1PY 0.07582 0.04366 0.07195 0.18175 0.22667 4 1PZ -0.01213 -0.05690 -0.00649 -0.19103 -0.00030 5 2 C 1S -0.24294 -0.11352 -0.09911 -0.15134 -0.31420 6 1PX 0.03833 -0.02971 -0.02623 0.01142 0.01474 7 1PY -0.07589 -0.04378 0.07200 -0.18228 0.22665 8 1PZ -0.01192 -0.05678 0.00630 -0.19054 -0.00032 9 3 C 1S -0.02882 0.08353 -0.05508 0.34754 -0.09685 10 1PX 0.15355 -0.07588 -0.18707 -0.00995 0.11767 11 1PY -0.01466 0.02059 0.00704 -0.12652 0.00954 12 1PZ -0.07394 -0.07126 -0.09353 0.01819 -0.23872 13 4 C 1S 0.40897 -0.14004 -0.21835 -0.11661 0.30444 14 1PX 0.06028 -0.08882 -0.02123 -0.13938 0.03984 15 1PY 0.08159 -0.03756 0.11854 -0.11894 -0.16072 16 1PZ -0.02972 -0.00842 -0.02740 0.08574 -0.06060 17 5 C 1S 0.40897 -0.14005 0.21834 -0.11660 -0.30444 18 1PX 0.06019 -0.08878 0.02136 -0.13925 -0.04002 19 1PY -0.08174 0.03763 0.11859 0.11933 -0.16051 20 1PZ -0.02949 -0.00852 0.02707 0.08542 0.06104 21 6 C 1S -0.02882 0.08353 0.05508 0.34754 0.09686 22 1PX 0.15356 -0.07590 0.18708 -0.00981 -0.11766 23 1PY 0.01429 -0.02070 0.00709 0.12658 0.01032 24 1PZ -0.07398 -0.07120 0.09351 0.01785 0.23869 25 7 H 1S -0.00815 0.02289 -0.03012 0.22986 -0.05673 26 8 H 1S -0.09666 -0.06184 -0.06666 -0.09512 -0.22656 27 9 H 1S -0.09665 -0.06184 0.06666 -0.09512 0.22656 28 10 H 1S 0.18764 -0.09833 -0.13923 -0.06777 0.16872 29 11 H 1S 0.18851 -0.05698 -0.10732 -0.08611 0.20879 30 12 H 1S 0.18764 -0.09833 0.13923 -0.06776 -0.16872 31 13 H 1S 0.18852 -0.05698 0.10732 -0.08611 -0.20879 32 14 H 1S -0.00815 0.02290 0.03011 0.22986 0.05674 33 15 C 1S 0.28536 0.44805 0.00000 -0.03718 0.00000 34 1PX -0.03476 -0.10165 0.00013 0.00644 0.00001 35 1PY 0.00000 0.00020 0.24431 0.00002 0.02792 36 1PZ -0.01585 0.10585 -0.00033 0.01458 -0.00004 37 16 C 1S -0.20457 0.18188 0.32927 -0.15486 0.06311 38 1PX 0.01934 0.16857 -0.04357 0.08880 -0.00317 39 1PY -0.02371 0.12968 -0.17186 -0.18264 -0.03101 40 1PZ -0.01493 -0.03589 -0.03825 0.16121 -0.07110 41 17 C 1S -0.20457 0.18189 -0.32926 -0.15487 -0.06311 42 1PX 0.01937 0.16842 0.04339 0.08900 0.00314 43 1PY 0.02365 -0.12996 -0.17181 0.18298 -0.03082 44 1PZ -0.01500 -0.03554 0.03871 0.16071 0.07118 45 18 H 1S 0.10681 0.24342 0.00000 -0.01266 0.00000 46 19 H 1S -0.07570 0.07405 0.20381 -0.11081 0.07557 47 20 H 1S -0.07570 0.07406 -0.20380 -0.11081 -0.07558 48 21 H 1S 0.14322 0.24087 0.00000 -0.02218 0.00000 49 22 O 1S 0.05928 -0.34430 0.11168 0.14492 -0.01152 50 1PX -0.15469 -0.10695 -0.28153 -0.02285 -0.02042 51 1PY -0.06586 -0.14240 -0.06130 0.10026 -0.00756 52 1PZ 0.08371 0.10717 0.17343 0.07475 0.04788 53 23 O 1S 0.05928 -0.34430 -0.11169 0.14492 0.01152 54 1PX -0.15462 -0.10680 0.28147 -0.02295 0.02041 55 1PY 0.06626 0.14280 -0.06207 -0.10004 -0.00772 56 1PZ 0.08353 0.10679 -0.17326 0.07502 -0.04786 11 12 13 14 15 O O O O O Eigenvalues -- -0.66408 -0.63919 -0.63753 -0.61710 -0.58681 1 1 C 1S -0.07330 -0.19971 0.00332 0.00739 -0.01671 2 1PX -0.00870 -0.00751 -0.10386 -0.07541 0.06367 3 1PY -0.09245 -0.13731 0.10398 -0.18915 -0.05618 4 1PZ -0.23348 -0.12287 0.13616 0.01852 -0.17516 5 2 C 1S -0.07331 0.19971 0.00334 0.00739 -0.01671 6 1PX -0.00860 0.00737 -0.10397 -0.07521 0.06373 7 1PY 0.09183 -0.13697 -0.10351 0.18928 0.05563 8 1PZ -0.23374 0.12322 0.13646 0.01801 -0.17531 9 3 C 1S -0.04086 -0.21665 -0.02437 -0.05356 -0.03380 10 1PX -0.03107 0.09001 -0.12664 -0.11572 0.03297 11 1PY 0.24856 0.06690 -0.15937 0.15724 0.06893 12 1PZ 0.05387 0.14594 0.00215 -0.17585 0.12095 13 4 C 1S 0.01384 0.15169 0.03412 0.00496 0.00338 14 1PX -0.02101 0.15524 0.17111 -0.14394 0.13686 15 1PY 0.13499 -0.07072 -0.04549 0.10864 0.06606 16 1PZ 0.07894 -0.01617 -0.11417 -0.21410 0.28954 17 5 C 1S 0.01384 -0.15170 0.03410 0.00496 0.00338 18 1PX -0.02115 -0.15534 0.17114 -0.14406 0.13679 19 1PY -0.13475 -0.07052 0.04498 -0.10906 -0.06543 20 1PZ 0.07931 0.01637 -0.11429 -0.21380 0.28972 21 6 C 1S -0.04087 0.21665 -0.02435 -0.05356 -0.03381 22 1PX -0.03134 -0.08992 -0.12647 -0.11588 0.03289 23 1PY -0.24838 0.06658 0.15952 -0.15760 -0.06864 24 1PZ 0.05455 -0.14613 0.00170 -0.17541 0.12114 25 7 H 1S -0.17902 -0.14079 0.09425 -0.13293 -0.05934 26 8 H 1S -0.18886 0.21569 0.11794 -0.05818 -0.12751 27 9 H 1S -0.18885 -0.21571 0.11792 -0.05818 -0.12751 28 10 H 1S -0.01135 0.16093 0.07693 -0.17256 0.16055 29 11 H 1S -0.08006 0.10903 0.10733 0.09918 -0.18813 30 12 H 1S -0.01134 -0.16094 0.07691 -0.17256 0.16055 31 13 H 1S -0.08005 -0.10904 0.10733 0.09918 -0.18813 32 14 H 1S -0.17902 0.14077 0.09427 -0.13293 -0.05935 33 15 C 1S -0.09235 0.00000 0.07584 0.00866 0.11325 34 1PX 0.25033 0.00013 0.20108 -0.09357 -0.23984 35 1PY -0.00011 0.25225 0.00042 0.00036 0.00055 36 1PZ 0.02313 -0.00035 0.38433 0.23321 0.30740 37 16 C 1S -0.04126 -0.02181 0.01549 0.00267 0.04149 38 1PX -0.00510 -0.22808 -0.08784 0.19263 -0.12303 39 1PY 0.18534 0.01279 -0.08990 -0.14630 -0.12282 40 1PZ 0.26315 -0.04783 0.17005 0.03838 -0.08581 41 17 C 1S -0.04126 0.02181 0.01549 0.00267 0.04149 42 1PX -0.00531 0.22811 -0.08771 0.19278 -0.12290 43 1PY -0.18462 0.01267 0.09046 0.14619 0.12272 44 1PZ 0.26365 0.04779 0.16981 0.03798 -0.08614 45 18 H 1S -0.00983 -0.00001 0.30930 0.14929 0.23417 46 19 H 1S -0.22877 0.01104 -0.06611 0.02592 0.10654 47 20 H 1S -0.22877 -0.01104 -0.06611 0.02591 0.10655 48 21 H 1S -0.20512 0.00000 -0.14672 0.03173 0.17307 49 22 O 1S -0.06699 -0.03200 -0.10881 0.18565 0.02280 50 1PX 0.11193 -0.21861 0.30399 -0.04162 0.13949 51 1PY -0.13035 -0.06729 0.00780 0.30306 0.22026 52 1PZ 0.12731 0.22037 0.15119 0.12337 -0.09143 53 23 O 1S -0.06699 0.03201 -0.10881 0.18565 0.02280 54 1PX 0.11206 0.21851 0.30400 -0.04196 0.13926 55 1PY 0.13057 -0.06812 -0.00772 -0.30268 -0.22066 56 1PZ 0.12697 -0.22020 0.15119 0.12419 -0.09083 16 17 18 19 20 O O O O O Eigenvalues -- -0.55832 -0.53880 -0.51918 -0.51494 -0.50929 1 1 C 1S 0.12714 -0.02438 -0.02785 0.03585 0.00881 2 1PX -0.02257 0.11458 -0.06742 -0.03523 -0.08982 3 1PY 0.08212 0.01317 0.36920 0.00119 -0.19049 4 1PZ 0.15639 0.16311 0.14629 -0.06785 -0.06222 5 2 C 1S -0.12714 -0.02438 -0.02785 -0.03584 0.00882 6 1PX 0.02265 0.11457 -0.06782 0.03524 -0.08962 7 1PY 0.08168 -0.01285 -0.36873 0.00138 0.19042 8 1PZ -0.15661 0.16315 0.14730 0.06783 -0.06274 9 3 C 1S 0.12284 -0.00846 -0.01284 0.01209 -0.01891 10 1PX 0.06411 0.23748 -0.15544 0.17464 -0.17566 11 1PY -0.12987 0.01378 0.08994 -0.27967 -0.06357 12 1PZ 0.09126 -0.11553 0.02324 0.02406 -0.02866 13 4 C 1S -0.02912 0.01124 0.02208 -0.06606 -0.06490 14 1PX -0.01241 -0.17892 0.10626 -0.04305 0.33876 15 1PY 0.00054 -0.03216 0.25773 0.00648 -0.22723 16 1PZ 0.10199 0.22749 0.13928 0.06487 0.06964 17 5 C 1S 0.02912 0.01123 0.02209 0.06605 -0.06490 18 1PX 0.01241 -0.17888 0.10598 0.04305 0.33901 19 1PY 0.00024 0.03297 -0.25746 0.00630 0.22705 20 1PZ -0.10200 0.22741 0.13997 -0.06490 0.06903 21 6 C 1S -0.12284 -0.00845 -0.01285 -0.01209 -0.01891 22 1PX -0.06426 0.23746 -0.15556 -0.17492 -0.17558 23 1PY -0.13005 -0.01435 -0.08973 -0.27953 0.06370 24 1PZ -0.09091 -0.11549 0.02348 -0.02330 -0.02883 25 7 H 1S 0.15389 -0.01983 -0.06759 0.21520 0.03780 26 8 H 1S -0.19259 0.08025 0.23606 0.01903 -0.11288 27 9 H 1S 0.19259 0.08025 0.23606 -0.01906 -0.11288 28 10 H 1S 0.01427 -0.00033 0.06242 -0.03531 0.24815 29 11 H 1S -0.08821 -0.14971 -0.14804 -0.07997 0.00609 30 12 H 1S -0.01428 -0.00033 0.06243 0.03531 0.24815 31 13 H 1S 0.08821 -0.14971 -0.14803 0.07999 0.00609 32 14 H 1S -0.15389 -0.01983 -0.06761 -0.21519 0.03781 33 15 C 1S 0.00000 -0.03647 -0.05121 0.00000 -0.06369 34 1PX 0.00016 0.38757 -0.12144 0.00007 0.13240 35 1PY 0.27837 0.00008 0.00000 0.09565 -0.00019 36 1PZ -0.00037 0.22248 -0.05428 -0.00012 -0.08612 37 16 C 1S -0.18762 -0.00650 0.08198 -0.07728 0.06386 38 1PX -0.15824 0.06890 0.16409 -0.04170 0.22090 39 1PY 0.06260 0.04962 0.11941 -0.01430 0.03396 40 1PZ 0.23511 -0.19606 0.10002 -0.31322 -0.03713 41 17 C 1S 0.18762 -0.00650 0.08199 0.07727 0.06386 42 1PX 0.15831 0.06884 0.16397 0.04168 0.22086 43 1PY 0.06180 -0.05023 -0.11932 -0.01350 -0.03430 44 1PZ -0.23528 -0.19593 0.10038 0.31324 -0.03705 45 18 H 1S 0.00000 0.18593 -0.08187 0.00001 -0.07894 46 19 H 1S -0.27245 0.10935 -0.06345 0.17672 0.05561 47 20 H 1S 0.27245 0.10935 -0.06347 -0.17671 0.05561 48 21 H 1S 0.00000 -0.33924 0.07298 -0.00001 -0.11746 49 22 O 1S -0.07296 0.06100 0.08211 -0.09898 0.06803 50 1PX -0.24671 -0.06642 -0.10507 0.25150 -0.20328 51 1PY -0.13291 0.00563 0.13257 -0.17443 0.04680 52 1PZ 0.10632 0.18482 0.08261 0.27086 0.18226 53 23 O 1S 0.07297 0.06100 0.08212 0.09897 0.06803 54 1PX 0.24656 -0.06643 -0.10524 -0.25168 -0.20333 55 1PY -0.13346 -0.00505 -0.13225 -0.17487 -0.04608 56 1PZ -0.10595 0.18484 0.08293 -0.27040 0.18239 21 22 23 24 25 O O O O O Eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 1 1 C 1S 0.05424 -0.03608 0.04072 -0.00521 0.01025 2 1PX -0.01379 -0.06219 -0.01897 -0.06907 0.02609 3 1PY 0.22314 0.00934 0.01723 -0.12683 0.00678 4 1PZ -0.27477 0.22442 0.05058 0.02525 0.05500 5 2 C 1S 0.05424 0.03608 -0.04072 -0.00521 -0.01025 6 1PX -0.01403 0.06220 0.01899 -0.06893 -0.02608 7 1PY -0.22387 0.00869 0.01708 0.12697 0.00666 8 1PZ -0.27418 -0.22442 -0.05063 0.02491 -0.05502 9 3 C 1S -0.00787 0.08491 -0.02412 0.01389 -0.04191 10 1PX -0.04846 0.17961 0.04235 -0.15240 -0.20609 11 1PY 0.01513 0.37588 -0.15808 -0.09487 -0.01931 12 1PZ 0.33897 0.08519 0.13182 -0.06991 0.07863 13 4 C 1S -0.02274 0.02970 -0.01842 0.03197 -0.00747 14 1PX 0.06450 -0.14690 0.17922 0.03773 0.34390 15 1PY 0.13596 0.01375 -0.00454 0.39534 0.00958 16 1PZ -0.21439 0.27108 0.20084 0.07277 0.19240 17 5 C 1S -0.02274 -0.02970 0.01842 0.03197 0.00747 18 1PX 0.06437 0.14691 -0.17922 0.03731 -0.34389 19 1PY -0.13661 0.01287 -0.00491 -0.39518 0.00943 20 1PZ -0.21403 -0.27109 -0.20083 0.07385 -0.19243 21 6 C 1S -0.00788 -0.08491 0.02412 0.01389 0.04191 22 1PX -0.04849 -0.17919 -0.04253 -0.15231 0.20607 23 1PY -0.01412 0.37584 -0.15838 0.09485 -0.01975 24 1PZ 0.33900 -0.08624 -0.13139 -0.07016 -0.07858 25 7 H 1S -0.00275 -0.24605 0.11389 0.08091 0.00065 26 8 H 1S -0.02950 -0.12949 -0.06525 -0.04446 -0.04483 27 9 H 1S -0.02949 0.12949 0.06525 -0.04446 0.04483 28 10 H 1S -0.09568 0.03085 0.18010 -0.03764 0.29085 29 11 H 1S 0.11606 -0.19144 -0.13953 -0.14232 -0.12348 30 12 H 1S -0.09568 -0.03085 -0.18010 -0.03762 -0.29085 31 13 H 1S 0.11608 0.19143 0.13952 -0.14233 0.12347 32 14 H 1S -0.00273 0.24605 -0.11388 0.08092 -0.00064 33 15 C 1S -0.01928 0.00000 0.00000 0.05197 0.00000 34 1PX 0.20507 0.00001 -0.00012 0.17550 0.00002 35 1PY 0.00003 0.03179 -0.22514 -0.00034 0.03317 36 1PZ 0.10675 -0.00004 0.00030 -0.18571 -0.00004 37 16 C 1S -0.03292 0.03727 0.06783 -0.04696 0.03833 38 1PX -0.01651 0.01536 -0.16560 0.03560 0.14512 39 1PY 0.03331 0.01934 0.02004 -0.36787 -0.07668 40 1PZ -0.24990 -0.08637 -0.08077 -0.04895 -0.01515 41 17 C 1S -0.03293 -0.03727 -0.06783 -0.04696 -0.03833 42 1PX -0.01655 -0.01534 0.16562 0.03599 -0.14520 43 1PY -0.03397 0.01959 0.02009 0.36770 -0.07649 44 1PZ -0.24980 0.08634 0.08070 -0.04995 0.01535 45 18 H 1S 0.10451 0.00000 0.00000 -0.08686 0.00000 46 19 H 1S 0.15694 0.07028 0.08393 0.13106 0.06421 47 20 H 1S 0.15694 -0.07030 -0.08393 0.13105 -0.06420 48 21 H 1S -0.19193 0.00001 0.00000 -0.07199 0.00000 49 22 O 1S 0.03055 -0.03194 0.16157 -0.09136 -0.05455 50 1PX -0.13437 0.09068 -0.08276 0.01210 0.06586 51 1PY 0.01771 -0.00939 0.45170 -0.19823 -0.33041 52 1PZ 0.04203 0.14526 -0.01074 0.02058 -0.19566 53 23 O 1S 0.03055 0.03194 -0.16158 -0.09135 0.05455 54 1PX -0.13440 -0.09067 0.08325 0.01231 -0.06623 55 1PY -0.01745 -0.00968 0.45164 0.19825 -0.32981 56 1PZ 0.04207 -0.14524 0.00953 0.02005 0.19655 26 27 28 29 30 O O O O O Eigenvalues -- -0.41847 -0.41592 -0.38060 -0.37889 -0.35036 1 1 C 1S -0.02929 -0.01599 0.01402 -0.01585 -0.00895 2 1PX 0.01342 0.00089 0.53022 -0.05259 0.39733 3 1PY -0.01464 -0.21268 -0.00982 -0.01404 0.00860 4 1PZ 0.31503 0.03944 0.01563 0.12675 0.04840 5 2 C 1S 0.02929 -0.01599 0.01403 0.01584 -0.00895 6 1PX -0.01344 0.00112 0.53025 0.05234 0.39732 7 1PY -0.01544 0.21279 0.00928 -0.01444 -0.00890 8 1PZ -0.31498 0.03892 0.01554 -0.12672 0.04843 9 3 C 1S 0.02558 0.00614 -0.03489 -0.04373 0.03716 10 1PX -0.20157 0.02105 -0.00806 0.21110 -0.15283 11 1PY 0.03061 -0.31183 -0.04501 -0.03578 0.04155 12 1PZ 0.30255 0.01798 0.06109 0.20018 -0.06589 13 4 C 1S -0.01647 0.01490 -0.03823 -0.00037 -0.04560 14 1PX 0.14781 0.01424 0.05972 -0.11256 0.10454 15 1PY 0.02088 0.28129 0.05275 -0.00500 0.01776 16 1PZ -0.29058 -0.02239 -0.07781 -0.08416 -0.04899 17 5 C 1S 0.01648 0.01490 -0.03823 0.00039 -0.04560 18 1PX -0.14778 0.01396 0.05971 0.11253 0.10452 19 1PY 0.02178 -0.28137 -0.05303 -0.00487 -0.01801 20 1PZ 0.29052 -0.02167 -0.07763 0.08421 -0.04894 21 6 C 1S -0.02558 0.00614 -0.03487 0.04374 0.03716 22 1PX 0.20160 0.02136 -0.00811 -0.21113 -0.15287 23 1PY 0.02962 0.31185 0.04517 -0.03611 -0.04157 24 1PZ -0.30263 0.01719 0.06087 -0.20010 -0.06578 25 7 H 1S 0.00200 0.27245 0.02254 0.01383 -0.01824 26 8 H 1S -0.19668 -0.09411 -0.01850 -0.08146 0.01140 27 9 H 1S 0.19666 -0.09415 -0.01846 0.08147 0.01140 28 10 H 1S -0.04620 -0.07334 -0.02887 -0.11751 0.02323 29 11 H 1S 0.23017 -0.06162 0.03514 0.06926 0.01639 30 12 H 1S 0.04619 -0.07335 -0.02882 0.11752 0.02323 31 13 H 1S -0.23019 -0.06159 0.03511 -0.06927 0.01640 32 14 H 1S -0.00195 0.27245 0.02254 -0.01383 -0.01824 33 15 C 1S 0.00000 -0.05504 0.00652 0.00000 0.03113 34 1PX -0.00001 -0.06626 -0.09289 0.00000 0.13738 35 1PY -0.01151 0.00022 -0.00013 -0.03763 0.00014 36 1PZ 0.00003 0.13349 -0.12810 0.00008 0.16060 37 16 C 1S -0.00503 0.02757 0.05540 -0.02536 0.01761 38 1PX -0.01580 -0.04796 0.02198 -0.12143 0.10341 39 1PY 0.01460 0.35668 -0.01779 -0.01641 -0.05669 40 1PZ -0.05093 -0.00421 0.00919 -0.21043 0.11967 41 17 C 1S 0.00504 0.02756 0.05542 0.02534 0.01761 42 1PX 0.01580 -0.04836 0.02206 0.12141 0.10347 43 1PY 0.01467 -0.35664 0.01778 -0.01599 0.05690 44 1PZ 0.05089 -0.00326 0.00924 0.21047 0.11952 45 18 H 1S 0.00001 0.07311 -0.19349 0.00004 0.22679 46 19 H 1S 0.03871 -0.11426 0.04241 0.18293 -0.08363 47 20 H 1S -0.03873 -0.11425 0.04233 -0.18295 -0.08363 48 21 H 1S 0.00000 -0.00851 0.13242 -0.00003 -0.17490 49 22 O 1S 0.00258 0.05722 -0.01139 0.02015 0.01258 50 1PX 0.15223 -0.07723 0.15589 -0.22697 -0.18767 51 1PY 0.04846 0.11741 0.04114 -0.15231 -0.06169 52 1PZ 0.18650 -0.02998 0.35003 -0.42254 -0.39152 53 23 O 1S -0.00257 0.05722 -0.01140 -0.02014 0.01258 54 1PX -0.15219 -0.07734 0.15594 0.22673 -0.18760 55 1PY 0.04810 -0.11741 -0.04044 -0.15140 0.06084 56 1PZ -0.18664 -0.02964 0.35033 0.42279 -0.39168 31 32 33 34 35 V V V V V Eigenvalues -- 0.03704 0.06153 0.08177 0.11361 0.12288 1 1 C 1S -0.00009 -0.01136 0.02528 -0.00192 0.04036 2 1PX 0.67358 0.01557 -0.01574 -0.04599 -0.02076 3 1PY 0.00331 -0.00977 0.02009 -0.00429 0.06105 4 1PZ 0.05476 0.01929 -0.04583 0.01385 -0.06583 5 2 C 1S 0.00009 0.01136 0.02528 -0.00192 -0.04036 6 1PX -0.67358 -0.01558 -0.01576 -0.04598 0.02082 7 1PY 0.00389 -0.00980 -0.02020 0.00438 0.06121 8 1PZ -0.05477 -0.01926 -0.04577 0.01384 0.06567 9 3 C 1S 0.00338 0.03613 0.03202 -0.06412 0.01994 10 1PX -0.05767 -0.01720 0.07740 0.32585 -0.02233 11 1PY 0.00376 0.02241 0.01668 -0.04816 0.06618 12 1PZ -0.00982 -0.05055 -0.07258 0.12601 0.04169 13 4 C 1S 0.05247 -0.03095 -0.06626 -0.04634 0.02444 14 1PX -0.09816 0.06524 0.11357 0.11954 -0.00673 15 1PY -0.05791 0.04589 0.03863 0.03722 0.06024 16 1PZ 0.05328 -0.02834 -0.05590 -0.04523 0.00019 17 5 C 1S -0.05247 0.03095 -0.06626 -0.04634 -0.02444 18 1PX 0.09810 -0.06520 0.11353 0.11950 0.00679 19 1PY -0.05816 0.04604 -0.03891 -0.03747 0.06023 20 1PZ -0.05312 0.02821 -0.05580 -0.04512 -0.00035 21 6 C 1S -0.00338 -0.03613 0.03202 -0.06412 -0.01994 22 1PX 0.05767 0.01723 0.07738 0.32590 0.02240 23 1PY 0.00373 0.02253 -0.01696 0.04815 0.06604 24 1PZ 0.00981 0.05049 -0.07253 0.12588 -0.04187 25 7 H 1S -0.00122 0.03030 0.01436 -0.00004 0.11435 26 8 H 1S 0.00287 0.00075 0.01286 -0.02236 0.03084 27 9 H 1S -0.00287 -0.00075 0.01286 -0.02236 -0.03085 28 10 H 1S 0.00301 0.02287 0.00698 -0.06041 0.00812 29 11 H 1S -0.03002 -0.00264 -0.02763 -0.00690 0.01338 30 12 H 1S -0.00301 -0.02287 0.00698 -0.06041 -0.00812 31 13 H 1S 0.03002 0.00264 -0.02763 -0.00691 -0.01338 32 14 H 1S 0.00122 -0.03030 0.01436 -0.00004 -0.11435 33 15 C 1S 0.00000 0.00000 -0.21053 0.27740 0.00001 34 1PX 0.00000 0.00033 -0.20662 0.32421 -0.00003 35 1PY -0.00407 0.60089 0.00040 -0.00058 -0.06190 36 1PZ 0.00000 -0.00081 0.21297 -0.29818 0.00008 37 16 C 1S -0.06063 -0.07505 -0.15469 0.08370 0.33118 38 1PX -0.09258 0.28694 0.35212 0.30176 -0.14284 39 1PY 0.04588 0.23905 0.08130 -0.03925 0.55369 40 1PZ -0.06774 -0.17294 -0.18921 0.08315 0.02571 41 17 C 1S 0.06063 0.07505 -0.15469 0.08370 -0.33118 42 1PX 0.09263 -0.28668 0.35203 0.30181 0.14345 43 1PY 0.04596 0.23983 -0.08219 0.03914 0.55346 44 1PZ 0.06761 0.17230 -0.18899 0.08304 -0.02722 45 18 H 1S 0.00000 0.00000 0.05429 0.00894 0.00000 46 19 H 1S 0.03365 0.06848 -0.03097 -0.04068 -0.01241 47 20 H 1S -0.03365 -0.06848 -0.03097 -0.04068 0.01240 48 21 H 1S 0.00000 0.00000 0.13144 0.04514 0.00000 49 22 O 1S 0.00678 -0.19793 0.15771 -0.03185 0.02899 50 1PX -0.00319 -0.09682 0.26779 0.16712 0.06690 51 1PY -0.01061 0.25712 -0.30606 0.21622 -0.13842 52 1PZ -0.00884 -0.10013 -0.05581 -0.15715 -0.02146 53 23 O 1S -0.00678 0.19793 0.15771 -0.03185 -0.02899 54 1PX 0.00318 0.09710 0.26813 0.16688 -0.06704 55 1PY -0.01059 0.25728 0.30562 -0.21683 -0.13829 56 1PZ 0.00887 0.09944 -0.05663 -0.15657 0.02183 36 37 38 39 40 V V V V V Eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14838 1 1 C 1S -0.09628 0.03410 -0.01789 -0.04392 -0.12843 2 1PX -0.03032 -0.03439 0.03593 -0.17281 0.02477 3 1PY -0.07833 0.02753 0.01349 -0.04753 -0.20852 4 1PZ 0.22171 -0.09276 0.03327 0.06197 0.23269 5 2 C 1S -0.09628 0.03410 0.01789 0.04392 0.12843 6 1PX -0.03023 -0.03443 -0.03591 0.17275 -0.02500 7 1PY 0.07897 -0.02775 0.01344 -0.04788 -0.20913 8 1PZ 0.22149 -0.09268 -0.03331 -0.06184 -0.23212 9 3 C 1S -0.07939 0.05852 0.11655 0.06956 -0.01367 10 1PX 0.04905 0.38044 0.07672 -0.41412 0.17129 11 1PY -0.05307 0.02260 0.13550 0.04757 -0.06633 12 1PZ 0.42189 -0.15857 -0.17568 -0.22418 -0.32308 13 4 C 1S 0.05656 -0.09245 0.11663 0.03168 -0.19163 14 1PX -0.12570 0.27880 0.13715 -0.14311 0.20186 15 1PY -0.03585 0.07465 0.55946 -0.11866 -0.19358 16 1PZ 0.09580 -0.11915 -0.07810 0.03682 -0.11859 17 5 C 1S 0.05656 -0.09244 -0.11663 -0.03169 0.19163 18 1PX -0.12566 0.27872 -0.13653 0.14299 -0.20207 19 1PY 0.03626 -0.07529 0.55982 -0.11892 -0.19304 20 1PZ 0.09570 -0.11894 0.07658 -0.03650 0.11911 21 6 C 1S -0.07939 0.05853 -0.11654 -0.06955 0.01367 22 1PX 0.04911 0.38039 -0.07657 0.41419 -0.17136 23 1PY 0.05417 -0.02345 0.13606 0.04773 -0.06526 24 1PZ 0.42175 -0.15853 0.17529 0.22404 0.32326 25 7 H 1S -0.01462 -0.01903 0.10011 -0.00903 -0.05836 26 8 H 1S -0.10318 0.05012 0.03024 -0.00269 -0.06802 27 9 H 1S -0.10318 0.05012 -0.03024 0.00270 0.06802 28 10 H 1S -0.02941 -0.10004 0.06823 0.06033 -0.01185 29 11 H 1S 0.08516 -0.05792 0.03079 -0.04098 -0.07493 30 12 H 1S -0.02941 -0.10004 -0.06823 -0.06033 0.01185 31 13 H 1S 0.08516 -0.05793 -0.03079 0.04098 0.07493 32 14 H 1S -0.01463 -0.01903 -0.10011 0.00903 0.05836 33 15 C 1S -0.17748 -0.13996 0.00000 0.00000 0.00000 34 1PX -0.19932 -0.20160 -0.00010 0.00000 -0.00013 35 1PY 0.00031 0.00031 -0.17173 0.01420 -0.24564 36 1PZ 0.14892 0.14428 0.00023 -0.00001 0.00033 37 16 C 1S 0.10876 0.12959 -0.13587 -0.22692 0.04403 38 1PX 0.15705 -0.11927 -0.05805 -0.29702 0.07206 39 1PY -0.09326 -0.10148 -0.02305 0.08022 0.13063 40 1PZ 0.21916 0.20727 -0.10660 -0.19822 -0.10298 41 17 C 1S 0.10876 0.12957 0.13587 0.22693 -0.04403 42 1PX 0.15716 -0.11917 0.05802 0.29711 -0.07192 43 1PY 0.09369 0.10218 -0.02283 0.08044 0.13099 44 1PZ 0.21890 0.20698 0.10666 0.19801 0.10263 45 18 H 1S 0.04801 0.00209 0.00000 0.00000 0.00000 46 19 H 1S 0.12947 0.08205 -0.00570 0.05184 -0.10674 47 20 H 1S 0.12947 0.08206 0.00570 -0.05184 0.10673 48 21 H 1S -0.02655 -0.09197 0.00000 0.00000 0.00000 49 22 O 1S 0.04191 -0.01049 0.02084 0.01535 0.01281 50 1PX -0.09043 -0.19789 -0.09239 -0.00811 -0.12801 51 1PY -0.16765 -0.09418 -0.03534 -0.00617 -0.07388 52 1PZ 0.01821 0.09110 0.04049 -0.04848 0.07614 53 23 O 1S 0.04191 -0.01049 -0.02084 -0.01535 -0.01281 54 1PX -0.09025 -0.19779 0.09234 0.00810 0.12793 55 1PY 0.16779 0.09464 -0.03555 -0.00604 -0.07422 56 1PZ 0.01776 0.09085 -0.04039 0.04851 -0.07593 41 42 43 44 45 V V V V V Eigenvalues -- 0.15503 0.16503 0.17157 0.19036 0.19105 1 1 C 1S -0.18110 -0.06931 -0.05538 -0.00516 -0.01497 2 1PX -0.02674 0.01396 -0.03211 0.00182 0.02172 3 1PY -0.12335 -0.15808 -0.24412 -0.00290 -0.00422 4 1PZ 0.30688 0.13996 0.11483 -0.05342 -0.04671 5 2 C 1S -0.18110 0.06931 0.05538 -0.00516 -0.01497 6 1PX -0.02660 -0.01413 0.03184 0.00182 0.02173 7 1PY 0.12422 -0.15845 -0.24447 0.00276 0.00407 8 1PZ 0.30655 -0.13952 -0.11417 -0.05342 -0.04672 9 3 C 1S 0.34968 -0.05215 -0.27241 -0.01545 -0.03779 10 1PX 0.01008 0.11960 -0.12005 -0.03528 -0.01503 11 1PY 0.32674 -0.08415 -0.24969 -0.01530 0.02016 12 1PZ 0.12597 -0.18336 0.01204 -0.06697 -0.05110 13 4 C 1S -0.09819 0.02204 0.23702 -0.01837 -0.00793 14 1PX 0.19051 0.05620 -0.28084 0.16177 -0.01391 15 1PY 0.04400 0.10718 0.19144 0.01463 0.00123 16 1PZ -0.05801 -0.03871 0.09620 0.40454 -0.00837 17 5 C 1S -0.09819 -0.02205 -0.23702 -0.01836 -0.00793 18 1PX 0.19046 -0.05608 0.28105 0.16174 -0.01392 19 1PY -0.04437 0.10735 0.19087 -0.01371 -0.00124 20 1PZ -0.05789 0.03841 -0.09671 0.40457 -0.00836 21 6 C 1S 0.34968 0.05216 0.27241 -0.01545 -0.03779 22 1PX 0.00973 -0.11970 0.11978 -0.03526 -0.01506 23 1PY -0.32640 -0.08353 -0.24985 0.01515 -0.02028 24 1PZ 0.12686 0.18359 -0.01136 -0.06701 -0.05105 25 7 H 1S 0.07104 -0.04430 -0.03904 -0.00099 0.04880 26 8 H 1S -0.03642 -0.05403 -0.12965 0.05322 0.05003 27 9 H 1S -0.03642 0.05403 0.12965 0.05322 0.05003 28 10 H 1S -0.03963 -0.00219 0.05774 -0.35536 0.02354 29 11 H 1S 0.03074 -0.02408 -0.00837 0.40321 -0.00994 30 12 H 1S -0.03963 0.00219 -0.05775 -0.35536 0.02354 31 13 H 1S 0.03074 0.02409 0.00837 0.40320 -0.00995 32 14 H 1S 0.07104 0.04430 0.03904 -0.00099 0.04880 33 15 C 1S 0.04772 0.00000 0.00000 -0.03954 -0.41363 34 1PX 0.05762 0.00023 -0.00004 0.03108 0.27217 35 1PY -0.00006 0.42873 -0.07418 -0.00003 -0.00047 36 1PZ -0.02161 -0.00058 0.00010 -0.01066 -0.23594 37 16 C 1S -0.12353 0.14031 0.11091 0.01102 -0.13974 38 1PX -0.11499 -0.28762 0.17632 -0.00581 -0.02740 39 1PY 0.07118 -0.10028 0.03854 -0.00358 0.08780 40 1PZ -0.08805 0.18459 -0.03665 -0.04735 0.16413 41 17 C 1S -0.12352 -0.14031 -0.11091 0.01102 -0.13974 42 1PX -0.11508 0.28751 -0.17628 -0.00581 -0.02749 43 1PY -0.07129 -0.10110 0.03883 0.00347 -0.08732 44 1PZ -0.08785 -0.18433 0.03655 -0.04736 0.16437 45 18 H 1S -0.03169 0.00000 0.00000 0.03071 0.44108 46 19 H 1S 0.05661 0.02714 -0.12069 -0.05639 0.26780 47 20 H 1S 0.05662 -0.02714 0.12069 -0.05640 0.26780 48 21 H 1S 0.01851 0.00000 0.00000 0.05353 0.47011 49 22 O 1S -0.01188 0.01025 -0.01475 0.00052 -0.02700 50 1PX 0.03733 0.30907 -0.05734 0.00169 -0.02170 51 1PY 0.04692 0.06240 -0.00878 -0.00238 0.02202 52 1PZ 0.00444 -0.17857 0.04689 0.00528 0.00648 53 23 O 1S -0.01188 -0.01025 0.01475 0.00052 -0.02700 54 1PX 0.03729 -0.30900 0.05733 0.00170 -0.02173 55 1PY -0.04695 0.06322 -0.00897 0.00239 -0.02198 56 1PZ 0.00457 0.17840 -0.04687 0.00528 0.00654 46 47 48 49 50 V V V V V Eigenvalues -- 0.19564 0.20016 0.20334 0.20884 0.20983 1 1 C 1S 0.01005 0.02300 -0.07715 0.36254 -0.09387 2 1PX -0.00837 -0.00856 0.00883 0.01018 -0.00092 3 1PY 0.00307 0.01235 0.16128 -0.25578 -0.05461 4 1PZ 0.07762 0.03218 -0.00234 -0.05825 -0.09061 5 2 C 1S 0.01005 0.02300 0.07715 -0.36254 -0.09390 6 1PX -0.00837 -0.00858 -0.00866 -0.01046 -0.00086 7 1PY -0.00285 -0.01226 0.16130 -0.25562 0.05435 8 1PZ 0.07763 0.03222 0.00190 0.05895 -0.09075 9 3 C 1S 0.09477 0.04532 -0.01910 0.26766 -0.25911 10 1PX 0.02800 0.01594 -0.01347 -0.01942 0.04466 11 1PY -0.03798 -0.06051 0.09180 -0.13732 0.30423 12 1PZ 0.06926 0.02078 0.03153 0.07280 0.03194 13 4 C 1S 0.02654 0.02243 0.00369 -0.03209 -0.06702 14 1PX 0.01849 0.00944 -0.00212 0.08094 -0.06635 15 1PY -0.00775 -0.00598 -0.03429 0.05964 0.01083 16 1PZ -0.05169 -0.01877 -0.02557 0.09353 -0.00430 17 5 C 1S 0.02654 0.02243 -0.00369 0.03209 -0.06702 18 1PX 0.01850 0.00945 0.00208 -0.08088 -0.06635 19 1PY 0.00759 0.00592 -0.03423 0.05947 -0.01077 20 1PZ -0.05171 -0.01879 0.02567 -0.09369 -0.00424 21 6 C 1S 0.09478 0.04532 0.01909 -0.26765 -0.25912 22 1PX 0.02804 0.01601 0.01357 0.01927 0.04432 23 1PY 0.03815 0.06054 0.09169 -0.13752 -0.30420 24 1PZ 0.06915 0.02062 -0.03178 -0.07243 0.03276 25 7 H 1S -0.11009 -0.09124 0.10741 -0.32935 0.45921 26 8 H 1S -0.07945 -0.04743 0.02920 0.10644 0.16675 27 9 H 1S -0.07945 -0.04743 -0.02920 -0.10645 0.16674 28 10 H 1S -0.00702 -0.01393 0.00069 -0.06508 0.09110 29 11 H 1S -0.05561 -0.03033 -0.02626 0.12935 0.04723 30 12 H 1S -0.00702 -0.01392 -0.00069 0.06508 0.09108 31 13 H 1S -0.05561 -0.03033 0.02626 -0.12935 0.04724 32 14 H 1S -0.11009 -0.09124 -0.10740 0.32933 0.45923 33 15 C 1S -0.28941 -0.07652 0.00000 0.00000 -0.04835 34 1PX 0.00186 0.44616 0.00007 0.00001 0.04571 35 1PY -0.00031 0.00039 0.11306 0.01335 0.00007 36 1PZ -0.22712 0.46755 -0.00014 -0.00002 0.07122 37 16 C 1S 0.23042 0.07117 0.21300 0.04877 0.11041 38 1PX -0.04760 -0.02493 -0.05516 -0.05344 0.00641 39 1PY -0.15868 -0.04934 -0.17664 0.01113 -0.10728 40 1PZ -0.22599 -0.02202 -0.34378 -0.14134 -0.04632 41 17 C 1S 0.23042 0.07118 -0.21300 -0.04877 0.11041 42 1PX -0.04744 -0.02487 0.05497 0.05345 0.00653 43 1PY 0.15811 0.04931 -0.17577 0.01145 0.10715 44 1PZ -0.22641 -0.02217 0.34426 0.14131 -0.04661 45 18 H 1S 0.39831 -0.44243 -0.00001 0.00000 -0.04003 46 19 H 1S -0.39187 -0.07894 -0.47907 -0.13003 -0.14631 47 20 H 1S -0.39186 -0.07896 0.47907 0.13004 -0.14632 48 21 H 1S 0.13558 0.53813 0.00001 0.00000 0.07996 49 22 O 1S -0.01307 -0.00159 -0.01111 -0.00224 -0.00222 50 1PX -0.05561 -0.09238 0.05431 0.00111 -0.04713 51 1PY -0.02620 -0.02132 0.02889 -0.00397 -0.02471 52 1PZ 0.08443 -0.02977 -0.07384 -0.02177 0.01262 53 23 O 1S -0.01307 -0.00159 0.01111 0.00224 -0.00222 54 1PX -0.05558 -0.09235 -0.05429 -0.00111 -0.04710 55 1PY 0.02648 0.02134 0.02915 -0.00391 0.02479 56 1PZ 0.08436 -0.02983 0.07376 0.02178 0.01255 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 1 1 C 1S 0.13115 -0.03258 -0.27420 -0.29343 0.18825 2 1PX 0.00044 -0.01507 0.01604 0.01924 0.01019 3 1PY -0.04142 -0.03026 0.26554 -0.26142 -0.18100 4 1PZ -0.03955 -0.02168 -0.07082 -0.18815 0.07568 5 2 C 1S -0.13114 -0.03247 0.27422 -0.29339 -0.18830 6 1PX -0.00048 -0.01504 -0.01574 0.01952 -0.01038 7 1PY -0.04132 0.03033 0.26574 0.26092 -0.18115 8 1PZ 0.03966 -0.02174 0.07011 -0.18886 -0.07522 9 3 C 1S 0.08200 0.09247 0.14673 0.09356 -0.11600 10 1PX 0.03001 0.09093 0.03290 -0.02735 0.05140 11 1PY -0.02122 -0.08501 -0.22908 -0.11310 0.18046 12 1PZ 0.09746 -0.02234 -0.02148 0.11925 -0.01063 13 4 C 1S 0.04330 -0.36875 -0.22152 0.07558 -0.33370 14 1PX -0.13514 -0.16117 -0.13429 0.00954 -0.19905 15 1PY -0.01113 0.22012 0.09856 -0.04034 0.00957 16 1PZ -0.43601 0.03894 0.00477 -0.03853 0.03449 17 5 C 1S -0.04330 -0.36860 0.22170 0.07552 0.33376 18 1PX 0.13514 -0.16132 0.13448 0.00955 0.19908 19 1PY -0.01009 -0.21979 0.09850 0.04022 0.00929 20 1PZ 0.43604 0.03953 -0.00505 -0.03864 -0.03452 21 6 C 1S -0.08199 0.09241 -0.14678 0.09353 0.11601 22 1PX -0.03004 0.09100 -0.03319 -0.02722 -0.05122 23 1PY -0.02143 0.08476 -0.22903 0.11342 0.18056 24 1PZ -0.09741 -0.02256 0.02212 0.11894 0.01016 25 7 H 1S -0.08186 -0.13563 -0.28310 -0.16129 0.21022 26 8 H 1S 0.05170 0.05441 -0.10938 0.47771 0.09051 27 9 H 1S -0.05171 0.05445 0.10934 0.47771 -0.09042 28 10 H 1S 0.29157 0.37090 0.26331 -0.04513 0.32933 29 11 H 1S -0.39612 0.31740 0.17973 -0.08109 0.24669 30 12 H 1S -0.29158 0.37073 -0.26349 -0.04507 -0.32939 31 13 H 1S 0.39613 0.31728 -0.17989 -0.08105 -0.24675 32 14 H 1S 0.08183 -0.13551 0.28316 -0.16124 -0.21024 33 15 C 1S 0.00000 -0.00629 0.00000 0.00842 0.00000 34 1PX 0.00000 0.00650 0.00000 -0.00277 0.00001 35 1PY 0.00439 0.00000 -0.00418 0.00001 0.01176 36 1PZ -0.00001 0.00133 0.00001 0.00815 -0.00002 37 16 C 1S 0.01258 0.01725 0.02002 0.01308 0.00261 38 1PX 0.00107 -0.01836 -0.01797 0.01834 0.00503 39 1PY -0.00709 -0.01014 0.04244 -0.00422 -0.04792 40 1PZ 0.00472 0.00595 -0.00574 -0.02138 0.02054 41 17 C 1S -0.01259 0.01724 -0.02003 0.01308 -0.00261 42 1PX -0.00108 -0.01834 0.01802 0.01834 -0.00507 43 1PY -0.00711 0.01019 0.04243 0.00415 -0.04797 44 1PZ -0.00470 0.00593 0.00562 -0.02139 -0.02042 45 18 H 1S 0.00000 0.00051 0.00000 -0.01425 0.00000 46 19 H 1S 0.00146 -0.01936 -0.00701 -0.01777 -0.01198 47 20 H 1S -0.00145 -0.01936 0.00701 -0.01778 0.01198 48 21 H 1S 0.00000 0.00736 0.00000 -0.00428 0.00000 49 22 O 1S 0.00041 -0.00399 0.00084 0.00403 0.00204 50 1PX 0.00537 -0.01103 0.00002 0.00555 0.01273 51 1PY -0.00019 0.00412 -0.00935 -0.00320 0.00616 52 1PZ -0.00220 0.00588 -0.00367 -0.00358 -0.00226 53 23 O 1S -0.00041 -0.00399 -0.00083 0.00403 -0.00204 54 1PX -0.00537 -0.01104 -0.00002 0.00556 -0.01272 55 1PY -0.00018 -0.00410 -0.00934 0.00319 0.00618 56 1PZ 0.00220 0.00590 0.00370 -0.00359 0.00224 56 V Eigenvalues -- 0.23015 1 1 C 1S -0.08456 2 1PX 0.03746 3 1PY -0.26337 4 1PZ -0.40313 5 2 C 1S 0.08456 6 1PX -0.03775 7 1PY -0.26222 8 1PZ 0.40384 9 3 C 1S 0.06950 10 1PX 0.00559 11 1PY 0.13587 12 1PZ 0.03383 13 4 C 1S -0.03921 14 1PX 0.03158 15 1PY -0.01527 16 1PZ -0.02481 17 5 C 1S 0.03921 18 1PX -0.03160 19 1PY -0.01517 20 1PZ 0.02485 21 6 C 1S -0.06950 22 1PX -0.00545 23 1PY 0.13579 24 1PZ -0.03420 25 7 H 1S 0.06738 26 8 H 1S -0.47269 27 9 H 1S 0.47270 28 10 H 1S 0.01262 29 11 H 1S 0.00154 30 12 H 1S -0.01262 31 13 H 1S -0.00154 32 14 H 1S -0.06738 33 15 C 1S 0.00000 34 1PX 0.00000 35 1PY 0.00650 36 1PZ -0.00001 37 16 C 1S -0.00979 38 1PX -0.03283 39 1PY -0.01787 40 1PZ -0.03781 41 17 C 1S 0.00979 42 1PX 0.03281 43 1PY -0.01781 44 1PZ 0.03786 45 18 H 1S 0.00000 46 19 H 1S -0.02313 47 20 H 1S 0.02313 48 21 H 1S 0.00000 49 22 O 1S 0.00148 50 1PX 0.00277 51 1PY 0.00130 52 1PZ -0.00935 53 23 O 1S -0.00148 54 1PX -0.00277 55 1PY 0.00133 56 1PZ 0.00935 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11708 2 1PX -0.00303 1.00856 3 1PY 0.05000 -0.00236 1.00982 4 1PZ 0.04972 -0.00014 0.03670 1.02361 5 2 C 1S 0.32006 0.00065 -0.50819 0.00771 1.11708 6 1PX 0.00120 0.96585 0.00227 0.06776 -0.00308 7 1PY 0.50821 -0.00381 -0.61037 0.02510 -0.04986 8 1PZ 0.00633 0.06774 -0.02315 0.13471 0.04985 9 3 C 1S -0.00154 -0.00149 0.00596 0.00556 0.22650 10 1PX -0.00055 -0.02531 -0.00295 -0.00203 -0.03818 11 1PY -0.00871 -0.00027 0.01468 -0.01420 0.19828 12 1PZ -0.00132 -0.00069 0.02375 0.01080 0.42489 13 4 C 1S -0.01506 -0.05208 0.00186 0.00806 -0.00378 14 1PX 0.00952 0.07697 -0.00605 0.00080 -0.00234 15 1PY -0.01019 0.03178 -0.00850 0.01705 0.00106 16 1PZ -0.00418 -0.05054 0.00072 -0.00317 -0.00950 17 5 C 1S -0.00378 -0.00278 0.00000 0.00251 -0.01506 18 1PX -0.00234 -0.01406 -0.00023 -0.01137 0.00953 19 1PY -0.00108 -0.00377 0.00422 0.00742 0.01017 20 1PZ -0.00950 0.02844 -0.01289 0.01362 -0.00421 21 6 C 1S 0.22650 0.03308 0.17980 -0.39438 -0.00154 22 1PX -0.03840 0.16025 -0.02892 0.06614 -0.00054 23 1PY -0.19708 -0.02380 -0.06585 0.28621 0.00871 24 1PZ 0.42543 0.05974 0.32170 -0.56814 -0.00134 25 7 H 1S 0.03671 0.00088 -0.04563 -0.00020 -0.00847 26 8 H 1S -0.01737 -0.00216 0.02263 0.00220 0.58496 27 9 H 1S 0.58496 -0.05255 0.46751 0.63237 -0.01737 28 10 H 1S 0.00284 -0.00230 0.00020 -0.00324 -0.00523 29 11 H 1S 0.00604 0.02743 -0.00219 -0.00049 0.03630 30 12 H 1S -0.00523 -0.00395 -0.00481 0.00914 0.00284 31 13 H 1S 0.03630 -0.00422 0.02325 -0.04987 0.00604 32 14 H 1S -0.00846 -0.00190 -0.00107 0.00969 0.03671 33 15 C 1S -0.00364 0.01241 0.00120 -0.00241 -0.00364 34 1PX 0.00322 -0.00344 0.00056 -0.00505 0.00322 35 1PY 0.00286 -0.00596 0.00282 -0.00457 -0.00288 36 1PZ -0.00678 0.01144 -0.00115 -0.00020 -0.00677 37 16 C 1S -0.01459 0.04845 0.00192 0.01587 0.00071 38 1PX -0.00724 0.06490 0.00788 0.00705 -0.00861 39 1PY -0.00903 -0.03175 -0.00731 0.00898 -0.00048 40 1PZ -0.00606 0.06033 0.00171 0.00796 -0.00357 41 17 C 1S 0.00071 -0.00233 0.00211 0.00129 -0.01459 42 1PX -0.00861 0.00060 -0.00574 0.02458 -0.00723 43 1PY 0.00048 0.00321 0.00606 0.00589 0.00902 44 1PZ -0.00357 -0.03168 -0.00836 0.00455 -0.00609 45 18 H 1S 0.00493 -0.01580 -0.00192 0.00181 0.00493 46 19 H 1S 0.00766 -0.02727 -0.00135 -0.00709 0.03440 47 20 H 1S 0.03440 0.01186 0.02229 -0.04846 0.00766 48 21 H 1S 0.00153 -0.00726 -0.00232 0.00130 0.00153 49 22 O 1S -0.00432 0.00411 -0.00250 0.00541 -0.00047 50 1PX -0.01102 0.01100 -0.00628 0.01358 0.00129 51 1PY 0.00740 -0.00349 0.00490 -0.01072 -0.00073 52 1PZ 0.00056 -0.00636 0.00191 -0.00516 0.00283 53 23 O 1S -0.00047 0.00363 0.00074 0.00001 -0.00432 54 1PX 0.00129 -0.00201 -0.00141 -0.00120 -0.01103 55 1PY 0.00074 0.00735 0.00212 -0.00225 -0.00738 56 1PZ 0.00283 -0.00899 -0.00193 -0.00181 0.00058 6 7 8 9 10 6 1PX 1.00856 7 1PY 0.00236 1.00962 8 1PZ -0.00018 -0.03666 1.02381 9 3 C 1S 0.03288 -0.18091 -0.39389 1.09984 10 1PX 0.16031 0.02885 0.06575 -0.00404 0.96459 11 1PY 0.02371 -0.06756 -0.28765 -0.05696 -0.00500 12 1PZ 0.05932 -0.32312 -0.56648 -0.00614 0.00044 13 4 C 1S -0.00278 0.00001 0.00251 0.19663 0.35795 14 1PX -0.01405 0.00022 -0.01138 -0.37442 -0.51254 15 1PY 0.00387 0.00423 -0.00738 -0.13292 -0.23105 16 1PZ 0.02845 0.01289 0.01361 0.17907 0.28971 17 5 C 1S -0.05208 -0.00178 0.00807 -0.00096 0.00334 18 1PX 0.07694 0.00596 0.00076 0.00531 0.00513 19 1PY -0.03201 -0.00852 -0.01703 0.00284 0.02076 20 1PZ -0.05046 -0.00066 -0.00313 -0.00174 -0.00269 21 6 C 1S -0.00150 -0.00594 0.00558 -0.03696 -0.00494 22 1PX -0.02530 0.00299 -0.00202 -0.00491 -0.05627 23 1PY 0.00031 0.01465 0.01419 0.02016 0.00327 24 1PZ -0.00072 -0.02376 0.01083 -0.00255 0.00510 25 7 H 1S -0.00190 0.00110 0.00969 0.53533 -0.00675 26 8 H 1S -0.05305 -0.46573 0.63364 -0.02037 0.00283 27 9 H 1S -0.00218 -0.02262 0.00226 0.04295 -0.00710 28 10 H 1S -0.00395 0.00484 0.00913 -0.00394 0.00462 29 11 H 1S -0.00424 -0.02338 -0.04981 -0.00611 -0.01158 30 12 H 1S -0.00230 -0.00021 -0.00324 0.01803 0.02844 31 13 H 1S 0.02743 0.00216 -0.00049 0.01743 0.03108 32 14 H 1S 0.00093 0.04563 -0.00033 0.01528 0.00190 33 15 C 1S 0.01241 -0.00122 -0.00241 0.00773 -0.01591 34 1PX -0.00343 -0.00056 -0.00504 0.01020 -0.01688 35 1PY 0.00600 0.00283 0.00456 -0.00579 0.02167 36 1PZ 0.01142 0.00113 -0.00022 -0.01236 0.02119 37 16 C 1S -0.00233 -0.00210 0.00129 0.20854 -0.34676 38 1PX 0.00061 0.00582 0.02456 0.29359 -0.32794 39 1PY -0.00329 0.00606 -0.00592 -0.13877 0.21710 40 1PZ -0.03166 0.00839 0.00454 0.26385 -0.37995 41 17 C 1S 0.04844 -0.00193 0.01588 -0.00781 0.01026 42 1PX 0.06493 -0.00794 0.00706 0.00199 -0.00711 43 1PY 0.03184 -0.00737 -0.00894 0.01082 -0.02678 44 1PZ 0.06024 -0.00173 0.00799 -0.00474 0.00905 45 18 H 1S -0.01580 0.00194 0.00181 0.00793 -0.00996 46 19 H 1S 0.01184 -0.02244 -0.04840 -0.02370 0.03368 47 20 H 1S -0.02727 0.00136 -0.00709 0.02198 -0.03532 48 21 H 1S -0.00726 0.00234 0.00129 -0.00544 0.00689 49 22 O 1S 0.00362 -0.00075 0.00001 0.00166 -0.00469 50 1PX -0.00201 0.00142 -0.00120 0.00855 -0.01689 51 1PY -0.00737 0.00214 0.00224 -0.00249 0.00818 52 1PZ -0.00896 0.00193 -0.00182 -0.00849 0.00824 53 23 O 1S 0.00411 0.00251 0.00540 0.00122 0.00790 54 1PX 0.01101 0.00631 0.01358 -0.04679 0.05763 55 1PY 0.00346 0.00491 0.01068 0.00852 0.01319 56 1PZ -0.00637 -0.00193 -0.00518 -0.05952 0.06026 11 12 13 14 15 11 1PY 1.07683 12 1PZ -0.00309 0.98123 13 4 C 1S 0.15349 -0.17670 1.09421 14 1PX -0.22977 0.29451 0.03123 1.05249 15 1PY -0.00674 0.11382 -0.02659 -0.02812 1.00229 16 1PZ 0.11066 -0.05856 -0.01726 0.05586 0.00991 17 5 C 1S -0.00990 0.00004 0.20318 -0.02226 0.43886 18 1PX -0.00924 -0.00470 -0.02274 0.09047 -0.00520 19 1PY 0.01901 -0.00865 -0.43881 0.00424 -0.74902 20 1PZ 0.00528 0.00207 0.01127 -0.01587 0.00103 21 6 C 1S -0.02016 -0.00249 -0.00096 0.00531 -0.00285 22 1PX -0.00319 0.00511 0.00335 0.00512 -0.02075 23 1PY 0.00078 0.00531 0.00990 0.00924 0.01903 24 1PZ -0.00546 -0.05413 0.00001 -0.00472 0.00861 25 7 H 1S -0.82294 0.03398 -0.01239 0.01334 -0.00205 26 8 H 1S -0.01152 -0.02919 0.01892 -0.03312 -0.01071 27 9 H 1S 0.03485 0.07457 0.00670 -0.00489 0.00367 28 10 H 1S -0.00210 0.01011 0.51042 0.64911 -0.27306 29 11 H 1S -0.00407 -0.00147 0.51428 0.05292 -0.28140 30 12 H 1S 0.01130 -0.01576 -0.00414 0.00076 -0.00394 31 13 H 1S 0.01110 -0.01414 -0.00843 0.01087 -0.00970 32 14 H 1S 0.00708 0.00098 0.03362 -0.00453 0.05858 33 15 C 1S 0.00452 -0.01063 -0.00023 0.00157 0.00085 34 1PX 0.00520 -0.01076 -0.00406 0.00700 0.00227 35 1PY 0.00416 0.00187 0.00808 -0.01692 -0.00419 36 1PZ -0.00518 0.01166 0.00241 -0.00566 -0.00172 37 16 C 1S 0.15938 -0.25022 -0.01700 0.02677 0.00799 38 1PX 0.20026 -0.33288 0.01301 -0.02080 -0.00014 39 1PY -0.00664 0.15659 0.01106 -0.02636 -0.00065 40 1PZ 0.15865 -0.19561 -0.00227 0.03510 -0.00046 41 17 C 1S -0.01853 0.00986 -0.01708 0.01306 -0.00686 42 1PX 0.01168 -0.00289 -0.01345 0.01201 -0.00358 43 1PY 0.02815 -0.02378 0.00390 -0.00619 -0.00493 44 1PZ 0.00569 0.00678 -0.00949 0.00694 -0.00989 45 18 H 1S 0.00586 -0.00785 0.00075 -0.00041 -0.00055 46 19 H 1S -0.01521 0.02200 -0.00431 -0.00127 0.00214 47 20 H 1S 0.01525 -0.02525 0.00247 -0.00203 0.00126 48 21 H 1S -0.00106 0.00658 0.00611 -0.00944 -0.00282 49 22 O 1S 0.00049 -0.00136 -0.00157 0.00363 0.00131 50 1PX 0.00863 -0.01243 0.00903 -0.00761 0.00260 51 1PY -0.00359 0.00576 -0.00179 0.00006 -0.00120 52 1PZ -0.00948 0.01038 -0.00288 0.00493 0.00266 53 23 O 1S 0.01124 -0.01182 0.01246 -0.02235 -0.00578 54 1PX -0.01724 0.03568 0.03793 -0.06175 -0.02059 55 1PY 0.00369 -0.01376 0.01203 -0.02223 -0.00773 56 1PZ -0.03681 0.05993 -0.00232 -0.00111 -0.00073 16 17 18 19 20 16 1PZ 1.12216 17 5 C 1S 0.01008 1.09421 18 1PX -0.01586 0.03126 1.05255 19 1PY 0.00121 0.02651 0.02822 1.00218 20 1PZ 0.07114 -0.01733 0.05577 -0.00964 1.12222 21 6 C 1S -0.00174 0.19663 -0.37428 0.13381 0.17870 22 1PX -0.00264 0.35779 -0.51204 0.23238 0.28895 23 1PY -0.00533 -0.15436 0.23112 -0.00786 -0.11111 24 1PZ 0.00206 -0.17628 0.29376 -0.11428 -0.05794 25 7 H 1S -0.00740 0.03362 -0.00459 -0.05857 0.00153 26 8 H 1S 0.01599 0.00670 -0.00489 -0.00366 0.00140 27 9 H 1S 0.00139 0.01892 -0.03311 0.01079 0.01596 28 10 H 1S 0.46255 -0.00414 0.00076 0.00392 -0.00736 29 11 H 1S -0.79088 -0.00843 0.01089 0.00969 0.00266 30 12 H 1S -0.00735 0.51042 0.64941 0.27360 0.46181 31 13 H 1S 0.00268 0.51428 0.05324 0.27920 -0.79164 32 14 H 1S 0.00137 -0.01239 0.01334 0.00201 -0.00740 33 15 C 1S 0.00074 -0.00023 0.00157 -0.00085 0.00074 34 1PX -0.00091 -0.00406 0.00701 -0.00229 -0.00091 35 1PY 0.00250 -0.00806 0.01689 -0.00421 -0.00249 36 1PZ 0.00006 0.00243 -0.00570 0.00174 0.00007 37 16 C 1S 0.01126 -0.01708 0.01307 0.00683 -0.00761 38 1PX 0.00229 -0.01345 0.01203 0.00353 -0.01011 39 1PY -0.00740 -0.00392 0.00619 -0.00494 -0.00630 40 1PZ -0.00009 -0.00948 0.00694 0.00988 -0.00412 41 17 C 1S -0.00759 -0.01700 0.02676 -0.00798 0.01129 42 1PX -0.01010 0.01300 -0.02077 0.00016 0.00230 43 1PY 0.00631 -0.01108 0.02648 -0.00066 0.00740 44 1PZ -0.00411 -0.00224 0.03503 0.00042 -0.00011 45 18 H 1S 0.00012 0.00075 -0.00040 0.00055 0.00012 46 19 H 1S -0.00388 0.00247 -0.00203 -0.00124 0.00326 47 20 H 1S 0.00326 -0.00431 -0.00127 -0.00215 -0.00387 48 21 H 1S 0.00266 0.00611 -0.00944 0.00284 0.00265 49 22 O 1S -0.00186 0.01246 -0.02234 0.00582 0.00417 50 1PX 0.00159 0.03791 -0.06170 0.02070 0.01733 51 1PY -0.00007 -0.01208 0.02229 -0.00778 -0.00298 52 1PZ -0.00041 -0.00228 -0.00117 0.00076 0.00262 53 23 O 1S 0.00418 -0.00157 0.00362 -0.00131 -0.00186 54 1PX 0.01739 0.00903 -0.00761 -0.00259 0.00160 55 1PY 0.00299 0.00177 -0.00004 -0.00120 0.00007 56 1PZ 0.00261 -0.00289 0.00493 -0.00267 -0.00041 21 22 23 24 25 21 6 C 1S 1.09984 22 1PX -0.00398 0.96460 23 1PY 0.05695 0.00513 1.07683 24 1PZ -0.00630 0.00043 0.00283 0.98122 25 7 H 1S 0.01528 0.00190 -0.00707 0.00100 0.85897 26 8 H 1S 0.04295 -0.00714 -0.03464 0.07467 -0.01155 27 9 H 1S -0.02037 0.00284 0.01143 -0.02922 -0.01154 28 10 H 1S 0.01803 0.02843 -0.01137 -0.01573 -0.00318 29 11 H 1S 0.01743 0.03107 -0.01118 -0.01410 -0.00033 30 12 H 1S -0.00394 0.00462 0.00212 0.01010 -0.00480 31 13 H 1S -0.00611 -0.01158 0.00408 -0.00148 -0.00525 32 14 H 1S 0.53533 -0.00585 0.82303 0.03173 0.00534 33 15 C 1S 0.00773 -0.01592 -0.00454 -0.01062 -0.00320 34 1PX 0.01021 -0.01691 -0.00521 -0.01075 -0.00152 35 1PY 0.00575 -0.02159 0.00420 -0.00184 -0.00707 36 1PZ -0.01237 0.02126 0.00518 0.01165 0.00268 37 16 C 1S -0.00781 0.01028 0.01855 0.00981 -0.00703 38 1PX 0.00198 -0.00710 -0.01165 -0.00283 -0.02404 39 1PY -0.01083 0.02685 0.02818 0.02372 -0.01201 40 1PZ -0.00471 0.00897 -0.00576 0.00673 -0.00198 41 17 C 1S 0.20854 -0.34693 -0.15968 -0.24979 0.03700 42 1PX 0.29374 -0.32840 -0.20081 -0.33251 0.00197 43 1PY 0.13917 -0.21778 -0.00704 -0.15674 -0.05772 44 1PZ 0.26347 -0.37952 -0.15875 -0.19475 0.00137 45 18 H 1S 0.00793 -0.00996 -0.00587 -0.00783 0.00071 46 19 H 1S 0.02198 -0.03533 -0.01528 -0.02521 -0.00074 47 20 H 1S -0.02370 0.03369 0.01523 0.02195 -0.00684 48 21 H 1S -0.00544 0.00690 0.00107 0.00658 -0.00123 49 22 O 1S 0.00122 0.00788 -0.01128 -0.01179 0.00284 50 1PX -0.04680 0.05763 0.01728 0.03565 -0.00695 51 1PY -0.00862 -0.01308 0.00383 0.01388 0.00694 52 1PZ -0.05950 0.06033 0.03689 0.05979 0.00634 53 23 O 1S 0.00166 -0.00469 -0.00049 -0.00136 -0.00343 54 1PX 0.00856 -0.01691 -0.00865 -0.01242 -0.00916 55 1PY 0.00246 -0.00814 -0.00356 -0.00571 -0.00227 56 1PZ -0.00849 0.00827 0.00951 0.01037 0.00636 26 27 28 29 30 26 8 H 1S 0.85460 27 9 H 1S -0.00668 0.85460 28 10 H 1S 0.00595 0.00118 0.85861 29 11 H 1S -0.00705 0.00614 0.02005 0.86785 30 12 H 1S 0.00118 0.00595 -0.02283 0.03904 0.85861 31 13 H 1S 0.00614 -0.00705 0.03904 -0.02207 0.02005 32 14 H 1S -0.01154 -0.01155 -0.00480 -0.00525 -0.00318 33 15 C 1S -0.00019 -0.00019 0.00120 0.00003 0.00120 34 1PX 0.00185 0.00185 0.00289 -0.00116 0.00290 35 1PY 0.00029 -0.00030 -0.00679 0.00057 0.00678 36 1PZ -0.00280 -0.00280 -0.00293 0.00109 -0.00295 37 16 C 1S 0.02062 0.00569 0.04259 -0.01212 0.00282 38 1PX 0.03007 0.00232 0.03078 -0.00375 0.00462 39 1PY -0.01140 0.00117 -0.02266 0.00684 0.00343 40 1PZ 0.02229 0.00263 0.03573 -0.01332 -0.00173 41 17 C 1S 0.00569 0.02062 0.00282 0.00354 0.04259 42 1PX 0.00232 0.03009 0.00462 0.00671 0.03081 43 1PY -0.00117 0.01143 -0.00344 -0.00034 0.02272 44 1PZ 0.00263 0.02226 -0.00172 0.00312 0.03567 45 18 H 1S 0.00722 0.00722 0.00101 -0.00025 0.00101 46 19 H 1S -0.00859 0.00643 0.00103 0.01610 0.00509 47 20 H 1S 0.00643 -0.00859 0.00509 -0.00138 0.00103 48 21 H 1S 0.00019 0.00019 -0.00249 0.00161 -0.00249 49 22 O 1S -0.00029 0.00249 0.00208 0.00127 -0.00504 50 1PX -0.00046 0.00143 0.00101 0.00385 -0.01972 51 1PY 0.00050 -0.00347 -0.00108 -0.00123 0.00683 52 1PZ -0.00072 -0.00466 0.00139 -0.00101 -0.00486 53 23 O 1S 0.00249 -0.00029 -0.00504 0.00180 0.00208 54 1PX 0.00144 -0.00046 -0.01973 0.00826 0.00101 55 1PY 0.00345 -0.00050 -0.00682 0.00241 0.00108 56 1PZ -0.00467 -0.00072 -0.00484 0.00075 0.00138 31 32 33 34 35 31 13 H 1S 0.86785 32 14 H 1S -0.00033 0.85897 33 15 C 1S 0.00003 -0.00320 1.12129 34 1PX -0.00116 -0.00152 -0.09803 0.98452 35 1PY -0.00057 0.00708 0.00019 -0.00002 0.68512 36 1PZ 0.00109 0.00266 0.10125 0.10764 0.00034 37 16 C 1S 0.00354 0.03700 0.01531 -0.00761 -0.04110 38 1PX 0.00671 0.00203 -0.04023 0.01503 -0.05255 39 1PY 0.00034 0.05773 -0.04978 -0.02031 -0.03120 40 1PZ 0.00311 0.00121 0.01223 -0.01287 0.04661 41 17 C 1S -0.01212 -0.00703 0.01531 -0.00757 0.04110 42 1PX -0.00375 -0.02403 -0.04018 0.01511 0.05250 43 1PY -0.00687 0.01203 0.04986 0.02022 -0.03149 44 1PZ -0.01330 -0.00201 0.01210 -0.01297 -0.04651 45 18 H 1S -0.00025 0.00071 0.56508 0.19514 0.00094 46 19 H 1S -0.00138 -0.00684 0.03714 0.03488 -0.06835 47 20 H 1S 0.01610 -0.00074 0.03714 0.03496 0.06824 48 21 H 1S 0.00161 -0.00123 0.55523 -0.77210 0.00012 49 22 O 1S 0.00180 -0.00343 0.06671 0.11622 0.24585 50 1PX 0.00826 -0.00915 -0.13995 -0.01916 -0.25581 51 1PY -0.00241 0.00230 -0.34185 -0.36767 -0.43527 52 1PZ 0.00076 0.00636 0.14668 0.14366 0.34768 53 23 O 1S 0.00127 0.00284 0.06671 0.11595 -0.24628 54 1PX 0.00385 -0.00696 -0.13958 -0.01848 0.25570 55 1PY 0.00122 -0.00691 0.34240 0.36760 -0.43785 56 1PZ -0.00102 0.00636 0.14576 0.14229 -0.34675 36 37 38 39 40 36 1PZ 0.98233 37 16 C 1S -0.00284 1.12688 38 1PX 0.00018 0.08332 0.79842 39 1PY 0.03294 0.01029 -0.05684 0.96728 40 1PZ 0.00255 -0.07606 0.07278 0.05665 1.00652 41 17 C 1S -0.00295 0.21201 0.00359 0.43933 0.01442 42 1PX 0.00001 0.00311 0.11536 0.00855 -0.01108 43 1PY -0.03285 -0.43930 -0.00948 -0.71607 0.01748 44 1PZ 0.00277 0.01561 -0.01107 -0.01527 0.09412 45 18 H 1S 0.77531 0.00769 -0.02405 0.00258 0.00590 46 19 H 1S -0.02859 0.55288 0.01155 -0.33269 -0.73380 47 20 H 1S -0.02877 -0.02659 0.01420 -0.02119 -0.01354 48 21 H 1S -0.22380 0.04061 -0.06363 -0.01284 0.03813 49 22 O 1S -0.11338 0.01273 0.02925 0.03571 -0.01716 50 1PX 0.12916 0.00421 -0.02958 -0.03605 0.00822 51 1PY 0.36097 0.06427 -0.02050 0.06503 0.01052 52 1PZ -0.03433 0.00042 0.04251 0.04044 -0.02161 53 23 O 1S -0.11272 0.07527 -0.25587 -0.07740 0.12079 54 1PX 0.12808 0.35266 -0.59219 -0.21587 0.34365 55 1PY -0.36003 0.12701 -0.26760 0.08515 0.11759 56 1PZ -0.03242 -0.10737 0.27489 0.04642 0.01374 41 42 43 44 45 41 17 C 1S 1.12688 42 1PX 0.08331 0.79855 43 1PY -0.01058 0.05722 0.96684 44 1PZ -0.07603 0.07257 -0.05662 1.00683 45 18 H 1S 0.00769 -0.02405 -0.00253 0.00590 0.88392 46 19 H 1S -0.02659 0.01422 0.02113 -0.01360 -0.00777 47 20 H 1S 0.55288 0.01190 0.33068 -0.73470 -0.00777 48 21 H 1S 0.04061 -0.06361 0.01301 0.03809 -0.05454 49 22 O 1S 0.07527 -0.25578 0.07801 0.12058 0.01144 50 1PX 0.35252 -0.59166 0.21753 0.34295 -0.04219 51 1PY -0.12768 0.26907 0.08417 -0.11816 0.02948 52 1PZ -0.10703 0.27412 -0.04692 0.01418 -0.09172 53 23 O 1S 0.01273 0.02921 -0.03579 -0.01706 0.01144 54 1PX 0.00414 -0.02952 0.03617 0.00811 -0.04222 55 1PY -0.06428 0.02071 0.06483 -0.01077 -0.02968 56 1PZ 0.00059 0.04241 -0.04072 -0.02147 -0.09164 46 47 48 49 50 46 19 H 1S 0.86272 47 20 H 1S -0.00714 0.86272 48 21 H 1S 0.00070 0.00070 0.86576 49 22 O 1S 0.01630 -0.01078 -0.00681 1.85962 50 1PX 0.03120 0.01174 0.01440 -0.11444 1.39268 51 1PY -0.02320 0.04129 0.04643 0.23647 0.01229 52 1PZ 0.00557 0.04639 0.04677 -0.02640 0.26052 53 23 O 1S -0.01078 0.01630 -0.00681 0.02504 -0.03110 54 1PX 0.01169 0.03123 0.01435 -0.03111 -0.04409 55 1PY -0.04117 0.02318 -0.04632 -0.01115 -0.01261 56 1PZ 0.04650 0.00551 0.04690 0.04777 -0.00660 51 52 53 54 55 51 1PY 1.44210 52 1PZ 0.14616 1.78954 53 23 O 1S 0.01131 0.04774 1.85962 54 1PX 0.01282 -0.00660 -0.11470 1.39265 55 1PY 0.16951 0.02605 -0.23642 -0.01154 1.44135 56 1PZ -0.02642 0.03137 -0.02577 0.26039 -0.14550 56 56 1PZ 1.79033 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11708 2 1PX 0.00000 1.00856 3 1PY 0.00000 0.00000 1.00982 4 1PZ 0.00000 0.00000 0.00000 1.02361 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11708 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00856 7 1PY 0.00000 1.00962 8 1PZ 0.00000 0.00000 1.02381 9 3 C 1S 0.00000 0.00000 0.00000 1.09984 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96459 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07683 12 1PZ 0.00000 0.98123 13 4 C 1S 0.00000 0.00000 1.09421 14 1PX 0.00000 0.00000 0.00000 1.05249 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00229 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.12216 17 5 C 1S 0.00000 1.09421 18 1PX 0.00000 0.00000 1.05255 19 1PY 0.00000 0.00000 0.00000 1.00218 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12222 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09984 22 1PX 0.00000 0.96460 23 1PY 0.00000 0.00000 1.07683 24 1PZ 0.00000 0.00000 0.00000 0.98122 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85897 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85460 27 9 H 1S 0.00000 0.85460 28 10 H 1S 0.00000 0.00000 0.85861 29 11 H 1S 0.00000 0.00000 0.00000 0.86785 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85861 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.86785 32 14 H 1S 0.00000 0.85897 33 15 C 1S 0.00000 0.00000 1.12129 34 1PX 0.00000 0.00000 0.00000 0.98452 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68512 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98233 37 16 C 1S 0.00000 1.12688 38 1PX 0.00000 0.00000 0.79842 39 1PY 0.00000 0.00000 0.00000 0.96728 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.00652 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12688 42 1PX 0.00000 0.79855 43 1PY 0.00000 0.00000 0.96684 44 1PZ 0.00000 0.00000 0.00000 1.00683 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.88392 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.86272 47 20 H 1S 0.00000 0.86272 48 21 H 1S 0.00000 0.00000 0.86576 49 22 O 1S 0.00000 0.00000 0.00000 1.85962 50 1PX 0.00000 0.00000 0.00000 0.00000 1.39268 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.44210 52 1PZ 0.00000 1.78954 53 23 O 1S 0.00000 0.00000 1.85962 54 1PX 0.00000 0.00000 0.00000 1.39265 55 1PY 0.00000 0.00000 0.00000 0.00000 1.44135 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.79033 Gross orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00856 3 1PY 1.00982 4 1PZ 1.02361 5 2 C 1S 1.11708 6 1PX 1.00856 7 1PY 1.00962 8 1PZ 1.02381 9 3 C 1S 1.09984 10 1PX 0.96459 11 1PY 1.07683 12 1PZ 0.98123 13 4 C 1S 1.09421 14 1PX 1.05249 15 1PY 1.00229 16 1PZ 1.12216 17 5 C 1S 1.09421 18 1PX 1.05255 19 1PY 1.00218 20 1PZ 1.12222 21 6 C 1S 1.09984 22 1PX 0.96460 23 1PY 1.07683 24 1PZ 0.98122 25 7 H 1S 0.85897 26 8 H 1S 0.85460 27 9 H 1S 0.85460 28 10 H 1S 0.85861 29 11 H 1S 0.86785 30 12 H 1S 0.85861 31 13 H 1S 0.86785 32 14 H 1S 0.85897 33 15 C 1S 1.12129 34 1PX 0.98452 35 1PY 0.68512 36 1PZ 0.98233 37 16 C 1S 1.12688 38 1PX 0.79842 39 1PY 0.96728 40 1PZ 1.00652 41 17 C 1S 1.12688 42 1PX 0.79855 43 1PY 0.96684 44 1PZ 1.00683 45 18 H 1S 0.88392 46 19 H 1S 0.86272 47 20 H 1S 0.86272 48 21 H 1S 0.86576 49 22 O 1S 1.85962 50 1PX 1.39268 51 1PY 1.44210 52 1PZ 1.78954 53 23 O 1S 1.85962 54 1PX 1.39265 55 1PY 1.44135 56 1PZ 1.79033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159076 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122493 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.858974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773265 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899097 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883919 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862716 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862717 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483948 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483946 Mulliken charges: 1 1 C -0.159076 2 C -0.159079 3 C -0.122493 4 C -0.271162 5 C -0.271162 6 C -0.122493 7 H 0.141026 8 H 0.145401 9 H 0.145401 10 H 0.141387 11 H 0.132150 12 H 0.141387 13 H 0.132150 14 H 0.141026 15 C 0.226735 16 C 0.100902 17 C 0.100903 18 H 0.116081 19 H 0.137284 20 H 0.137283 21 H 0.134242 22 O -0.483948 23 O -0.483946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013676 2 C -0.013678 3 C 0.018534 4 C 0.002375 5 C 0.002375 6 C 0.018534 15 C 0.477058 16 C 0.238186 17 C 0.238186 22 O -0.483948 23 O -0.483946 APT charges: 1 1 C -0.159076 2 C -0.159079 3 C -0.122493 4 C -0.271162 5 C -0.271162 6 C -0.122493 7 H 0.141026 8 H 0.145401 9 H 0.145401 10 H 0.141387 11 H 0.132150 12 H 0.141387 13 H 0.132150 14 H 0.141026 15 C 0.226735 16 C 0.100902 17 C 0.100903 18 H 0.116081 19 H 0.137284 20 H 0.137283 21 H 0.134242 22 O -0.483948 23 O -0.483946 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013676 2 C -0.013678 3 C 0.018534 4 C 0.002375 5 C 0.002375 6 C 0.018534 15 C 0.477058 16 C 0.238186 17 C 0.238186 22 O -0.483948 23 O -0.483946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2721 Y= -0.0013 Z= -0.0540 Tot= 2.2727 N-N= 3.879848855056D+02 E-N=-6.995720847728D+02 KE=-3.767433746685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160858 -1.096085 2 O -1.105652 -1.060588 3 O -1.044016 -0.880838 4 O -0.965126 -0.968931 5 O -0.960601 -0.977916 6 O -0.952143 -0.970387 7 O -0.857263 -0.813598 8 O -0.802431 -0.762374 9 O -0.776101 -0.784105 10 O -0.764519 -0.803401 11 O -0.664085 -0.665865 12 O -0.639189 -0.620196 13 O -0.637527 -0.600642 14 O -0.617104 -0.571960 15 O -0.586808 -0.570258 16 O -0.558317 -0.553485 17 O -0.538801 -0.536017 18 O -0.519184 -0.512630 19 O -0.514942 -0.473725 20 O -0.509285 -0.489397 21 O -0.488233 -0.484712 22 O -0.485447 -0.504009 23 O -0.472109 -0.407284 24 O -0.469545 -0.454708 25 O -0.442204 -0.413441 26 O -0.418465 -0.423986 27 O -0.415921 -0.435093 28 O -0.380600 -0.365304 29 O -0.378895 -0.316806 30 O -0.350359 -0.319427 31 V 0.037039 -0.293499 32 V 0.061534 -0.199153 33 V 0.081771 -0.167067 34 V 0.113611 -0.178095 35 V 0.122884 -0.229318 36 V 0.126012 -0.214232 37 V 0.132961 -0.196260 38 V 0.135860 -0.212062 39 V 0.141739 -0.219165 40 V 0.148377 -0.205005 41 V 0.155026 -0.244249 42 V 0.165027 -0.119949 43 V 0.171565 -0.229257 44 V 0.190362 -0.272722 45 V 0.191047 -0.275534 46 V 0.195644 -0.269784 47 V 0.200163 -0.243901 48 V 0.203337 -0.252157 49 V 0.208835 -0.260444 50 V 0.209827 -0.273721 51 V 0.212797 -0.248367 52 V 0.224450 -0.266562 53 V 0.224964 -0.246082 54 V 0.227068 -0.257683 55 V 0.227443 -0.255261 56 V 0.230153 -0.230103 Total kinetic energy from orbitals=-3.767433746685D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.561 0.002 61.819 -5.063 -0.023 43.104 This type of calculation cannot be archived. A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 3 minutes 36.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:39:04 2018.