Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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 14-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 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 -1.05726 -1.2257 -0.41524 C -0.03936 -1.16163 0.61234 C -0.15899 1.15658 0.61826 C 1.41368 -1.11712 0.23331 C 1.21724 1.31144 0.02375 C 1.71047 0.05859 -0.6962 H -1.42765 -2.19077 -0.73388 H 1.94008 1.59172 0.81402 H -0.16745 -1.86845 1.44404 H -0.20596 1.65308 1.59814 H 1.68631 -2.06884 -0.2681 H 1.18397 2.1644 -0.6866 H 2.78122 0.12842 -0.94384 H 1.16249 -0.06986 -1.65091 C -1.59715 -0.0535 -0.89925 H -2.31127 -0.04036 -1.7135 C -1.3388 1.12394 -0.14983 H -2.05196 1.93078 -0.12938 Li -1.84474 -0.2441 1.72242 H 2.04537 -1.05346 1.13986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057257 -1.225700 -0.415239 2 6 0 -0.039355 -1.161628 0.612341 3 6 0 -0.158986 1.156582 0.618263 4 6 0 1.413683 -1.117116 0.233312 5 6 0 1.217244 1.311439 0.023753 6 6 0 1.710465 0.058589 -0.696204 7 1 0 -1.427647 -2.190768 -0.733877 8 1 0 1.940075 1.591722 0.814016 9 1 0 -0.167445 -1.868453 1.444044 10 1 0 -0.205958 1.653084 1.598137 11 1 0 1.686306 -2.068842 -0.268102 12 1 0 1.183970 2.164405 -0.686597 13 1 0 2.781217 0.128424 -0.943839 14 1 0 1.162494 -0.069856 -1.650908 15 6 0 -1.597149 -0.053497 -0.899253 16 1 0 -2.311272 -0.040360 -1.713497 17 6 0 -1.338798 1.123936 -0.149828 18 1 0 -2.051964 1.930776 -0.129380 19 3 0 -1.844741 -0.244101 1.722422 20 1 0 2.045369 -1.053464 1.139864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447809 0.000000 3 C 2.747778 2.321302 0.000000 4 C 2.556942 1.502319 2.791268 0.000000 5 C 3.435570 2.835760 1.507127 2.445482 0.000000 6 C 3.064086 2.502617 2.535401 1.527862 1.526839 7 H 1.081700 2.190613 3.826557 3.187686 4.453640 8 H 4.293359 3.397021 2.152608 2.819948 1.107050 9 H 2.159127 1.098972 3.135733 2.128461 3.747840 10 H 3.614663 2.986997 1.099488 3.487118 2.149630 11 H 2.873965 2.139187 3.820223 1.109739 3.425127 12 H 4.073027 3.774422 2.126475 3.415755 1.110520 13 H 4.104504 3.470095 3.484547 2.192534 2.186726 14 H 2.791084 2.785445 2.898206 2.170284 2.171512 15 C 1.378337 2.437128 2.415669 3.388082 3.261257 16 H 2.159412 3.439240 3.391476 4.338751 4.158825 17 C 2.381281 2.737381 1.408185 3.570051 2.568782 18 H 3.321822 3.763470 2.177547 4.629460 3.330878 19 Li 2.480577 2.309449 2.454150 3.687402 3.831571 20 H 3.474809 2.153150 3.164736 1.106759 2.743039 6 7 8 9 10 6 C 0.000000 7 H 3.861188 0.000000 8 H 2.164251 5.295730 0.000000 9 H 3.438124 2.536796 4.100169 0.000000 10 H 3.388081 4.658971 2.285622 3.525117 0.000000 11 H 2.170211 3.150955 3.825586 2.531401 4.573428 12 H 2.170657 5.078416 1.775246 4.757089 2.722748 13 H 1.101231 4.810122 2.436968 4.287670 4.208259 14 H 1.108255 3.471029 3.072674 3.818693 3.923962 15 C 3.315736 2.150351 4.260750 3.290769 3.329383 16 H 4.149584 2.522836 5.208259 4.231783 4.273993 17 C 3.275896 3.366938 3.449468 3.587044 2.149117 18 H 4.240548 4.212163 4.115985 4.523408 2.543456 19 Li 4.310552 3.161785 4.303519 2.351454 2.510053 20 H 2.172549 4.106849 2.667259 2.377662 3.550196 11 12 13 14 15 11 H 0.000000 12 H 4.283440 0.000000 13 H 2.546258 2.600498 0.000000 14 H 2.486459 2.433573 1.777505 0.000000 15 C 3.903978 3.563556 4.382371 2.860224 0.000000 16 H 4.710046 4.258196 5.153087 3.474455 1.083115 17 C 4.399895 2.781197 4.312310 3.151958 1.419412 18 H 5.476390 3.291860 5.222208 4.080480 2.176442 19 Li 4.445240 4.558219 5.352309 4.522519 2.640229 20 H 1.772650 3.799033 2.506023 3.087938 4.292536 16 17 18 19 20 16 H 0.000000 17 C 2.178612 0.000000 18 H 2.542055 1.077040 0.000000 19 Li 3.473428 2.373357 2.863949 0.000000 20 H 5.305504 4.225750 5.225400 4.015893 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6379135 1.9278661 1.5369101 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.997926182076 -2.316237321078 -0.784687989693 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 -0.074370171960 -2.195158788292 1.157156789937 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 -0.300439998963 2.185623230225 1.168347748096 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 2.671473708716 -2.111043298665 0.440895783516 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 2.300257796898 2.478260549985 0.044886664834 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 3.232310409886 0.110717164400 -1.315634892620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.697861844436 -4.139951540690 -1.386826545224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.666210427258 3.007918659689 1.538267307787 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 -0.316425192321 -3.530864462169 2.728847683837 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 -0.389204214877 3.123876034655 3.020041252831 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 3.186656516242 -3.909544792211 -0.506639355679 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 2.237379049553 4.090132690648 -1.297480293661 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 5.255738446126 0.242686188890 -1.783597223537 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 2.196795291123 -0.132008708739 -3.119763990590 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 -3.018174203412 -0.101094678931 -1.699341894176 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 H16 Shell 16 S 6 bf 37 - 37 -4.367671098607 -0.076269346723 -3.238040059521 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 C17 Shell 17 SP 6 bf 38 - 41 -2.529961567255 2.123931230891 -0.283133887038 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 42 - 42 -3.877649994541 3.648637863948 -0.244492767073 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 Li19 Shell 19 SP 6 bf 43 - 46 -3.486055276106 -0.461284038764 3.254905865257 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 3.865187250694 -1.990758450854 2.154030788736 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 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.2824899107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108618768841 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=9.21D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.43D-03 Max=3.41D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.91D-04 Max=9.59D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.64D-04 Max=1.72D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.54D-05 Max=2.23D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.70D-06 Max=4.26D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.07D-06 Max=1.52D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.63D-07 Max=2.73D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 31 RMS=4.52D-08 Max=3.79D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=7.15D-09 Max=5.92D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.04266 -0.96296 -0.91546 -0.82488 -0.80242 Alpha occ. eigenvalues -- -0.69547 -0.66415 -0.59607 -0.56910 -0.54525 Alpha occ. eigenvalues -- -0.51587 -0.50282 -0.46418 -0.43504 -0.42301 Alpha occ. eigenvalues -- -0.41251 -0.40736 -0.39429 -0.37647 -0.35156 Alpha occ. eigenvalues -- -0.26214 -0.24410 Alpha virt. eigenvalues -- 0.05179 0.08947 0.09633 0.18039 0.18194 Alpha virt. eigenvalues -- 0.18777 0.19072 0.19847 0.21427 0.21861 Alpha virt. eigenvalues -- 0.22572 0.23565 0.24136 0.24198 0.25166 Alpha virt. eigenvalues -- 0.25711 0.26202 0.26417 0.26527 0.27095 Alpha virt. eigenvalues -- 0.27605 0.27862 0.27970 0.28374 0.28487 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04266 -0.96296 -0.91546 -0.82488 -0.80242 1 1 C 1S 0.27315 0.33037 -0.28567 0.15791 -0.35769 2 1PX 0.03097 -0.07393 -0.05496 -0.15043 -0.03970 3 1PY 0.08800 0.12158 0.02309 0.09181 0.10083 4 1PZ 0.03127 -0.01412 -0.04474 -0.14531 -0.07568 5 2 C 1S 0.28165 0.04797 -0.34829 -0.30041 -0.24614 6 1PX 0.01774 -0.16264 -0.04135 -0.09790 0.17464 7 1PY 0.04081 0.00851 0.07176 0.04158 0.05466 8 1PZ -0.06867 -0.03720 0.06323 -0.06469 0.03794 9 3 C 1S 0.34236 0.06953 0.40286 -0.33063 -0.05717 10 1PX 0.01483 -0.17405 0.01800 0.10868 -0.21836 11 1PY -0.02806 -0.02507 0.09113 -0.03656 -0.02223 12 1PZ -0.07137 -0.02494 -0.04047 -0.05476 -0.05396 13 4 C 1S 0.31170 -0.27241 -0.36876 -0.21807 0.24362 14 1PX -0.04383 -0.05264 0.05809 0.10310 0.13342 15 1PY 0.06911 -0.06853 0.05162 0.11184 0.01890 16 1PZ -0.02829 0.03506 -0.00380 -0.11549 -0.05492 17 5 C 1S 0.35131 -0.27168 0.34334 0.16472 -0.29296 18 1PX -0.04431 -0.07138 -0.09012 0.15802 0.02227 19 1PY -0.07412 0.06586 0.07051 -0.04780 -0.09634 20 1PZ -0.00421 0.02695 0.03956 -0.11940 -0.06460 21 6 C 1S 0.34144 -0.36705 -0.05729 0.31917 0.19091 22 1PX -0.05745 -0.00310 -0.01085 0.04624 0.05216 23 1PY 0.00770 -0.00632 0.16479 0.11211 -0.15685 24 1PZ 0.07055 -0.06012 -0.01102 -0.06044 -0.01846 25 7 H 1S 0.08628 0.11807 -0.13120 0.07936 -0.19977 26 8 H 1S 0.14021 -0.13075 0.15017 0.07642 -0.16270 27 9 H 1S 0.10194 0.01663 -0.16735 -0.18366 -0.13516 28 10 H 1S 0.12962 0.02048 0.19525 -0.19796 -0.05633 29 11 H 1S 0.11800 -0.10874 -0.18401 -0.10930 0.13112 30 12 H 1S 0.13724 -0.10453 0.17192 0.09268 -0.14724 31 13 H 1S 0.12622 -0.16508 -0.02526 0.18231 0.11272 32 14 H 1S 0.14598 -0.13170 -0.03012 0.15379 0.08832 33 15 C 1S 0.27532 0.44464 -0.06309 0.33103 0.15122 34 1PX 0.06369 0.02750 -0.01231 -0.03680 -0.05792 35 1PY -0.00354 -0.01546 0.13116 -0.10608 0.25036 36 1PZ 0.08318 0.09276 0.00561 -0.04986 0.00483 37 16 H 1S 0.08296 0.16665 -0.02670 0.18706 0.09227 38 17 C 1S 0.28610 0.33242 0.23813 -0.14191 0.38044 39 1PX 0.07552 -0.02414 0.09643 -0.11298 -0.09070 40 1PY -0.07522 -0.11856 0.06437 -0.11949 -0.00824 41 1PZ 0.01973 -0.02490 0.07191 -0.16455 -0.04393 42 18 H 1S 0.09045 0.12409 0.10741 -0.07688 0.21085 43 19 Li 1S 0.10083 0.08092 -0.00602 -0.05397 -0.01825 44 1PX 0.00427 0.00320 -0.00069 -0.00609 -0.00392 45 1PY 0.00092 0.00108 0.00559 -0.00239 0.00722 46 1PZ -0.00553 -0.00770 0.00057 0.00093 0.00004 47 20 H 1S 0.12625 -0.12892 -0.15168 -0.11623 0.12589 6 7 8 9 10 O O O O O Eigenvalues -- -0.69547 -0.66415 -0.59607 -0.56910 -0.54525 1 1 C 1S 0.13762 -0.17766 -0.18596 -0.15526 0.06467 2 1PX 0.10649 0.15901 0.11948 -0.06646 -0.03700 3 1PY -0.09611 -0.00631 0.34653 0.00967 0.16061 4 1PZ 0.13597 0.20867 0.05188 0.04503 0.12254 5 2 C 1S 0.07748 0.32304 0.11679 0.18038 -0.04097 6 1PX -0.21665 -0.03245 0.07477 -0.02812 -0.15115 7 1PY 0.00200 -0.10183 0.19274 -0.07183 0.12963 8 1PZ -0.07400 0.12473 -0.00988 0.29739 0.02320 9 3 C 1S 0.07678 -0.30645 0.10113 0.11414 -0.06944 10 1PX -0.21882 -0.01023 0.11787 0.04517 -0.10791 11 1PY -0.03080 -0.07792 -0.19013 0.04947 -0.13107 12 1PZ -0.01202 -0.17672 -0.07681 0.37922 0.09412 13 4 C 1S -0.25604 -0.14664 -0.04613 -0.14134 0.00080 14 1PX -0.04348 -0.18093 -0.18509 -0.03769 0.20957 15 1PY 0.10941 -0.01226 0.14662 0.09393 0.18757 16 1PZ -0.18030 0.09616 -0.01013 0.08484 0.16059 17 5 C 1S -0.22696 0.17559 -0.04720 -0.11555 0.00609 18 1PX -0.00857 0.15464 -0.18811 0.08503 0.30492 19 1PY -0.14142 0.04980 -0.18978 -0.10065 -0.12029 20 1PZ -0.15253 -0.14275 -0.00548 0.14844 0.20199 21 6 C 1S 0.34172 -0.01777 0.02133 0.14473 -0.01056 22 1PX 0.04162 -0.02597 -0.20614 0.17491 0.25202 23 1PY -0.00500 0.20307 -0.01039 0.02853 0.05620 24 1PZ -0.21125 -0.02102 0.00958 -0.07427 0.31213 25 7 H 1S 0.07299 -0.15247 -0.33072 -0.08078 -0.08072 26 8 H 1S -0.19743 0.08718 -0.14131 0.03999 0.22423 27 9 H 1S 0.01757 0.26607 -0.03424 0.28944 -0.05708 28 10 H 1S 0.02558 -0.27666 -0.05919 0.32523 -0.01405 29 11 H 1S -0.13050 -0.11579 -0.13278 -0.15322 -0.12791 30 12 H 1S -0.10867 0.15901 -0.11290 -0.17266 -0.15776 31 13 H 1S 0.21352 -0.01297 -0.12427 0.20064 0.11877 32 14 H 1S 0.24807 -0.00527 0.07220 0.04558 -0.27273 33 15 C 1S -0.28303 -0.02208 0.12717 0.14668 -0.05978 34 1PX 0.12095 -0.03078 0.13042 -0.24413 0.14263 35 1PY -0.02252 0.29446 0.03780 0.01416 -0.02725 36 1PZ 0.12716 0.05758 0.05135 -0.18373 0.30765 37 16 H 1S -0.24174 -0.02145 -0.01723 0.27976 -0.26106 38 17 C 1S 0.09781 0.21939 -0.17597 -0.14265 0.05519 39 1PX 0.10132 -0.18274 0.21421 -0.13590 -0.03705 40 1PY 0.08499 -0.00512 -0.32283 -0.01367 -0.15423 41 1PZ 0.16655 -0.15233 -0.07414 0.00543 0.08877 42 18 H 1S 0.04661 0.17846 -0.33552 -0.02304 -0.03204 43 19 Li 1S 0.03773 0.02232 -0.01244 0.07731 0.04864 44 1PX 0.00557 0.00240 0.00439 0.00981 0.00649 45 1PY 0.00072 -0.00641 -0.00126 -0.00179 0.00173 46 1PZ -0.00496 -0.00227 -0.00214 -0.00008 -0.01077 47 20 H 1S -0.22189 -0.08285 -0.09492 -0.02827 0.18655 11 12 13 14 15 O O O O O Eigenvalues -- -0.51587 -0.50282 -0.46418 -0.43504 -0.42301 1 1 C 1S 0.06225 -0.00091 -0.00661 -0.04696 0.03922 2 1PX 0.06130 -0.23604 0.02842 0.20263 0.19066 3 1PY -0.19430 -0.14358 -0.31536 -0.15550 0.25992 4 1PZ -0.02053 -0.17309 0.15640 -0.09669 0.14160 5 2 C 1S 0.01465 -0.03076 -0.06113 0.06802 0.11403 6 1PX 0.08477 0.10781 -0.28039 0.14705 -0.21040 7 1PY 0.11291 -0.03277 -0.13893 -0.02433 0.09750 8 1PZ -0.17963 0.29172 0.07184 -0.19252 -0.10644 9 3 C 1S -0.03268 0.06174 0.09807 0.04868 0.00446 10 1PX 0.16480 -0.12390 0.26421 -0.31291 0.09947 11 1PY -0.04243 -0.08286 -0.05215 -0.05193 0.11788 12 1PZ 0.03872 -0.25249 -0.21905 -0.14628 -0.19173 13 4 C 1S 0.00743 -0.01284 -0.04702 -0.00899 0.00333 14 1PX -0.18627 0.06886 0.28936 -0.22845 0.13128 15 1PY 0.33391 0.15486 -0.02324 -0.04198 0.21319 16 1PZ -0.07058 0.36376 -0.11891 -0.12740 0.01042 17 5 C 1S 0.02005 -0.00520 0.01201 -0.01995 -0.02862 18 1PX -0.02441 -0.09886 -0.28302 0.27950 -0.23092 19 1PY -0.33039 -0.22185 -0.09575 -0.00258 0.16347 20 1PZ 0.18103 -0.25243 0.20796 0.09422 -0.04189 21 6 C 1S 0.04594 0.03594 0.01264 -0.01939 -0.00767 22 1PX -0.27562 -0.03704 0.14052 0.23077 0.25469 23 1PY -0.04696 0.22815 -0.13532 0.04843 -0.18578 24 1PZ 0.28591 0.12065 0.05926 0.14511 0.12831 25 7 H 1S 0.14688 0.18479 0.16864 0.05219 -0.24895 26 8 H 1S 0.02891 -0.21980 -0.04084 0.18440 -0.13160 27 9 H 1S -0.15491 0.15880 0.10328 -0.08194 -0.03088 28 10 H 1S -0.01118 -0.17190 -0.13233 -0.09332 -0.11060 29 11 H 1S -0.20877 -0.20899 0.08597 0.02600 -0.12673 30 12 H 1S -0.24884 -0.00455 -0.14340 -0.06798 0.11367 31 13 H 1S -0.21935 -0.01798 0.09501 0.14662 0.16574 32 14 H 1S -0.05100 -0.06216 -0.07132 -0.18687 -0.16396 33 15 C 1S -0.07167 -0.02664 -0.00490 0.02329 0.00491 34 1PX -0.09945 -0.04363 -0.05621 -0.02706 -0.02461 35 1PY 0.06036 -0.13171 0.34719 0.08485 -0.20080 36 1PZ -0.10766 -0.10019 -0.00898 -0.31745 -0.23539 37 16 H 1S 0.06851 0.05962 0.03559 0.22849 0.16458 38 17 C 1S 0.06303 0.02180 0.02829 0.03211 -0.06027 39 1PX -0.23637 0.22668 0.09856 0.37323 0.04124 40 1PY 0.20155 0.07109 -0.20680 -0.03374 0.36982 41 1PZ -0.05757 0.12187 -0.24872 0.08384 -0.00706 42 18 H 1S 0.24938 -0.05411 -0.14792 -0.18990 0.16263 43 19 Li 1S -0.01955 0.00520 -0.01010 -0.05443 -0.02413 44 1PX -0.00548 0.00179 0.00076 -0.00278 0.00079 45 1PY 0.00228 -0.00246 -0.01083 0.00643 -0.00995 46 1PZ 0.00423 0.00215 0.00073 0.00669 0.00288 47 20 H 1S -0.09974 0.24199 0.02488 -0.19308 0.07714 16 17 18 19 20 O O O O O Eigenvalues -- -0.41251 -0.40736 -0.39429 -0.37647 -0.35156 1 1 C 1S -0.03298 0.06464 0.03313 0.03087 0.03104 2 1PX -0.21592 0.10444 0.11929 0.19861 0.20048 3 1PY 0.17551 -0.07710 0.14797 0.00792 0.08303 4 1PZ -0.21605 -0.19480 -0.00751 0.10433 -0.28347 5 2 C 1S 0.00405 0.03337 -0.01882 -0.01958 -0.05308 6 1PX 0.12450 0.30102 -0.03708 -0.24140 -0.07361 7 1PY -0.09195 0.06440 -0.05974 0.02641 -0.27517 8 1PZ 0.29198 -0.15012 -0.12976 -0.09182 0.09487 9 3 C 1S -0.01499 0.01077 0.05720 -0.01541 -0.06284 10 1PX 0.08561 0.18847 0.16544 -0.12520 -0.05987 11 1PY -0.02021 0.06765 -0.02454 -0.02288 0.28092 12 1PZ -0.27162 -0.00148 -0.01768 -0.06370 0.11676 13 4 C 1S -0.04492 -0.01990 -0.06270 -0.03508 -0.02359 14 1PX -0.09033 -0.22586 0.00895 0.24355 0.14145 15 1PY -0.04307 0.05073 -0.45716 -0.03222 0.09731 16 1PZ -0.16684 0.38207 0.06677 0.27459 -0.09056 17 5 C 1S 0.02044 -0.07616 0.06075 -0.01687 -0.03159 18 1PX -0.02569 -0.13508 -0.06477 0.18148 0.12981 19 1PY -0.00755 0.13171 -0.44180 -0.01056 -0.06524 20 1PZ 0.41738 0.15671 -0.00775 0.23632 -0.10781 21 6 C 1S 0.01369 -0.02498 -0.01711 -0.02220 0.04928 22 1PX 0.01422 0.27279 0.11115 -0.28358 -0.12051 23 1PY -0.19110 0.02118 0.47931 0.01900 -0.00515 24 1PZ -0.11038 -0.28578 -0.01042 -0.32680 0.19546 25 7 H 1S -0.03775 0.11903 -0.12267 -0.06917 -0.02939 26 8 H 1S 0.23879 0.00837 -0.10040 0.25000 -0.02592 27 9 H 1S 0.23208 -0.14363 -0.06032 -0.06362 0.21443 28 10 H 1S -0.24483 0.03050 0.00373 -0.06783 0.20779 29 11 H 1S 0.05013 -0.23308 0.27094 -0.05343 -0.02642 30 12 H 1S -0.20882 -0.03674 -0.24249 -0.14959 -0.00371 31 13 H 1S 0.03142 0.26655 0.11110 -0.18995 -0.12129 32 14 H 1S 0.09265 0.07871 -0.08814 0.34081 -0.04162 33 15 C 1S -0.00413 0.00089 0.00511 -0.01490 0.07207 34 1PX 0.12611 0.23236 0.06156 0.00353 0.46432 35 1PY -0.25967 0.13045 -0.09855 0.01716 0.07853 36 1PZ 0.05689 0.02856 -0.05428 -0.21308 -0.14918 37 16 H 1S -0.11466 -0.14639 0.00357 0.13940 -0.13297 38 17 C 1S 0.06413 0.04330 -0.01675 0.00780 0.02366 39 1PX 0.06546 -0.03464 -0.07576 0.14832 0.14975 40 1PY 0.18337 -0.02080 0.15525 0.09758 0.10421 41 1PZ 0.06565 -0.25538 -0.02555 0.03005 -0.36993 42 18 H 1S 0.11775 0.03331 0.12891 -0.01420 -0.00385 43 19 Li 1S -0.00974 -0.07355 -0.02845 -0.01072 -0.07455 44 1PX -0.00156 -0.01050 -0.00404 0.00381 -0.00243 45 1PY -0.00643 0.00276 -0.00017 -0.00254 -0.00687 46 1PZ 0.00278 0.01072 0.00320 0.00021 0.01857 47 20 H 1S -0.17756 0.14789 -0.01087 0.30750 -0.00354 21 22 23 24 25 O O V V V Eigenvalues -- -0.26214 -0.24410 0.05179 0.08947 0.09633 1 1 C 1S 0.02312 0.01214 -0.01694 -0.02329 -0.02451 2 1PX -0.25733 -0.32559 0.22441 -0.21706 0.27368 3 1PY 0.06143 -0.01665 -0.03221 -0.00291 -0.00995 4 1PZ 0.36739 0.20446 -0.22108 0.22582 -0.33088 5 2 C 1S -0.05258 0.12354 0.13037 -0.11404 -0.01335 6 1PX 0.10404 -0.06466 -0.08996 0.04530 0.02959 7 1PY -0.28457 0.57288 0.42743 -0.13753 0.00043 8 1PZ -0.19050 0.24089 0.20620 -0.07248 -0.06469 9 3 C 1S -0.05646 -0.00450 -0.13722 -0.09568 0.03005 10 1PX -0.05169 -0.02462 -0.00547 0.02277 0.01466 11 1PY 0.53795 -0.03333 0.63163 0.10712 -0.10567 12 1PZ -0.16574 0.04147 -0.20792 -0.02247 -0.02889 13 4 C 1S 0.04480 0.03429 -0.00845 0.03968 -0.03657 14 1PX -0.14313 -0.04873 0.02934 -0.08826 0.07775 15 1PY 0.03318 -0.08288 -0.00752 -0.00969 0.00669 16 1PZ 0.07099 -0.05179 -0.01733 0.02746 -0.02943 17 5 C 1S -0.03106 -0.04852 0.01178 0.02363 -0.02808 18 1PX 0.04199 0.13354 -0.04536 -0.05987 0.06776 19 1PY -0.06727 0.00464 -0.01150 0.00268 -0.00194 20 1PZ 0.04397 -0.05023 0.03589 0.03165 -0.03726 21 6 C 1S 0.05360 -0.02679 0.01973 0.01234 -0.02045 22 1PX -0.04434 0.00429 -0.01720 -0.00383 0.01146 23 1PY 0.05684 0.05432 0.10047 0.00426 -0.01048 24 1PZ 0.02542 -0.03151 0.01841 0.01806 -0.02395 25 7 H 1S -0.08504 0.10476 0.08262 -0.02787 -0.03649 26 8 H 1S 0.02394 0.02495 -0.00599 -0.01220 0.01302 27 9 H 1S -0.03704 -0.12512 -0.03974 -0.07193 0.02342 28 10 H 1S 0.07686 0.06155 0.00978 -0.03730 0.00299 29 11 H 1S -0.08059 0.13468 0.08484 -0.02850 -0.01282 30 12 H 1S -0.11395 0.00422 -0.10563 -0.01734 0.00594 31 13 H 1S -0.01234 -0.00324 -0.00315 0.01657 -0.01599 32 14 H 1S 0.01315 -0.00498 -0.00009 -0.00227 -0.00191 33 15 C 1S 0.05205 -0.04129 0.00657 -0.01164 -0.03640 34 1PX -0.26537 0.08029 -0.03995 0.34570 -0.40632 35 1PY -0.03336 0.07686 0.07134 0.07343 -0.09994 36 1PZ 0.28233 -0.08623 0.04333 -0.30583 0.30941 37 16 H 1S -0.00728 -0.02402 0.00666 0.00416 -0.03953 38 17 C 1S -0.00682 -0.02060 0.00534 -0.02333 -0.03300 39 1PX 0.21701 0.23397 -0.15194 -0.06374 0.15008 40 1PY 0.08712 0.25598 -0.16667 -0.06588 0.14967 41 1PZ -0.16993 -0.44836 0.25322 0.13473 -0.29752 42 18 H 1S -0.11196 0.02789 -0.11132 -0.01907 -0.03170 43 19 Li 1S -0.09279 0.05495 0.09306 0.74505 0.59135 44 1PX -0.02235 0.02136 0.00254 -0.07704 -0.06001 45 1PY -0.01259 -0.02533 -0.00764 -0.00396 -0.01149 46 1PZ -0.00006 0.00345 -0.00228 0.09244 0.12150 47 20 H 1S 0.00948 -0.06477 -0.01921 -0.00767 0.01758 26 27 28 29 30 V V V V V Eigenvalues -- 0.18039 0.18194 0.18777 0.19072 0.19847 1 1 C 1S 0.00383 0.00548 0.01378 -0.00502 -0.01963 2 1PX -0.01199 0.00296 -0.00705 -0.03039 -0.02480 3 1PY -0.00040 0.00226 0.00051 0.01032 -0.01212 4 1PZ 0.00678 0.01633 0.05932 -0.01185 0.06886 5 2 C 1S -0.00197 0.02676 0.03607 -0.00949 0.02517 6 1PX -0.01333 0.03113 0.05493 0.01429 0.18282 7 1PY -0.00915 0.02170 0.04149 -0.00310 0.01429 8 1PZ -0.00064 0.01254 0.01287 -0.06305 -0.09800 9 3 C 1S -0.03065 -0.00511 0.04620 0.00065 0.16187 10 1PX -0.04801 0.01394 0.07863 -0.13907 0.40997 11 1PY 0.00942 0.00236 -0.00324 -0.03925 0.01411 12 1PZ 0.01331 -0.01025 -0.03633 0.16556 -0.20353 13 4 C 1S 0.00110 -0.01457 -0.01415 0.10780 0.09715 14 1PX -0.01333 0.04614 0.06956 0.06703 0.19597 15 1PY -0.00505 0.00908 0.01955 0.28775 0.26299 16 1PZ 0.00813 -0.01459 -0.02888 -0.18475 -0.27503 17 5 C 1S 0.01424 0.00073 -0.01227 -0.12419 -0.10425 18 1PX -0.05884 0.01004 0.09503 -0.23960 0.38268 19 1PY 0.00928 -0.00553 -0.02732 0.40905 0.06454 20 1PZ 0.03296 -0.00933 -0.06233 0.28103 -0.23247 21 6 C 1S 0.01210 -0.00688 -0.02804 0.06555 -0.14620 22 1PX -0.01474 0.00944 0.03581 -0.10617 0.14941 23 1PY 0.01600 0.00152 -0.02647 0.63698 0.18734 24 1PZ 0.01831 -0.01259 -0.04924 0.05027 -0.29169 25 7 H 1S -0.00604 0.00654 0.01532 -0.00305 0.02022 26 8 H 1S 0.00255 0.00136 -0.00032 -0.06334 -0.01693 27 9 H 1S -0.00869 0.01064 0.02505 0.08720 0.11127 28 10 H 1S -0.00879 0.00961 0.02206 -0.15527 0.06675 29 11 H 1S 0.00402 0.00291 -0.00347 0.11429 -0.03371 30 12 H 1S 0.00165 -0.00469 -0.00998 -0.06989 -0.15737 31 13 H 1S 0.01450 -0.01182 -0.03662 0.03322 -0.15569 32 14 H 1S 0.00135 0.00022 -0.00462 0.02240 -0.05411 33 15 C 1S 0.00480 -0.00297 0.01690 0.00575 -0.00044 34 1PX -0.00568 0.00224 0.02729 -0.01579 0.06313 35 1PY -0.00050 -0.00227 0.00725 0.01467 -0.01300 36 1PZ 0.00155 0.00079 0.00357 0.00340 -0.01491 37 16 H 1S -0.00816 0.00587 0.01411 -0.01753 0.03891 38 17 C 1S -0.00134 -0.00325 0.00617 -0.00279 0.00370 39 1PX -0.00424 0.01412 -0.01314 0.01246 0.02572 40 1PY 0.00601 0.01013 -0.02532 0.03620 -0.06303 41 1PZ -0.01258 -0.01706 0.06618 -0.04444 0.09539 42 18 H 1S -0.01042 0.00043 0.02129 -0.01838 0.08596 43 19 Li 1S -0.00225 0.00054 -0.15758 -0.01584 0.03352 44 1PX 0.67101 -0.50171 -0.49554 -0.08172 0.17470 45 1PY 0.55868 0.82331 -0.06688 -0.02752 0.02338 46 1PZ 0.47613 -0.25141 0.81878 0.05019 -0.10495 47 20 H 1S 0.00031 -0.00681 -0.00782 0.01098 0.03836 31 32 33 34 35 V V V V V Eigenvalues -- 0.21427 0.21861 0.22572 0.23565 0.24136 1 1 C 1S 0.03433 0.07454 -0.03800 0.04027 0.06254 2 1PX 0.13588 0.12302 -0.20103 -0.16025 0.00126 3 1PY 0.02067 0.08679 0.17060 0.09333 0.24043 4 1PZ 0.07593 0.16759 -0.24842 -0.05908 0.00414 5 2 C 1S -0.05656 0.03479 -0.03131 0.15094 -0.07162 6 1PX 0.06582 0.44399 -0.35287 0.14375 0.09512 7 1PY -0.02735 0.07869 -0.00018 0.06142 0.03837 8 1PZ 0.13437 -0.00135 -0.15698 -0.20917 -0.05879 9 3 C 1S 0.10398 -0.17013 0.08856 0.41932 0.02516 10 1PX 0.35545 -0.17503 0.07837 -0.19483 0.05656 11 1PY 0.05856 0.05102 0.09501 0.13413 -0.10488 12 1PZ 0.20179 0.26599 0.23653 -0.01266 -0.11021 13 4 C 1S -0.06676 -0.06269 0.09230 -0.09655 -0.07410 14 1PX -0.00031 0.36739 -0.28974 0.21992 0.05033 15 1PY -0.14951 0.04590 0.07468 -0.16272 -0.17897 16 1PZ 0.21073 -0.12284 -0.14393 0.03165 0.06357 17 5 C 1S -0.10991 0.19181 0.06313 -0.02678 -0.12932 18 1PX 0.28849 -0.21521 0.08376 0.10371 -0.14860 19 1PY 0.18635 -0.27361 -0.15341 0.02711 0.27430 20 1PZ 0.15636 0.05396 -0.03304 -0.00418 -0.34443 21 6 C 1S 0.17783 -0.11415 -0.12070 0.10705 0.10826 22 1PX 0.00444 0.10731 -0.01499 0.14435 -0.21418 23 1PY -0.02162 -0.04837 -0.04564 -0.04673 -0.03089 24 1PZ 0.28490 -0.19126 -0.20085 0.13260 0.17558 25 7 H 1S 0.07560 0.13484 0.05247 -0.02292 0.17422 26 8 H 1S -0.30004 0.02527 -0.04427 -0.03390 0.36795 27 9 H 1S -0.08379 0.08580 0.10936 0.09232 0.12402 28 10 H 1S -0.25897 -0.12448 -0.27842 -0.32071 0.09439 29 11 H 1S 0.03621 -0.07061 -0.02186 -0.10902 -0.07706 30 12 H 1S 0.08648 0.10570 0.05908 0.00259 -0.34384 31 13 H 1S -0.09839 -0.06048 0.08035 -0.20608 0.15912 32 14 H 1S 0.16911 -0.03674 -0.12799 0.13665 -0.06271 33 15 C 1S 0.08606 0.07689 0.05944 -0.01360 -0.01790 34 1PX 0.06944 0.07754 -0.06632 -0.12066 0.00676 35 1PY 0.13982 0.17483 0.36415 0.05588 0.31141 36 1PZ 0.17182 0.13846 0.01684 -0.22070 0.07776 37 16 H 1S 0.12331 0.10717 -0.09184 -0.24709 0.07099 38 17 C 1S 0.00844 -0.03904 -0.02653 -0.10712 -0.15013 39 1PX 0.22568 0.10079 0.06100 -0.33804 -0.03838 40 1PY 0.14151 0.21753 0.22377 -0.04123 0.18555 41 1PZ 0.20148 0.11417 0.16711 -0.17750 0.11633 42 18 H 1S 0.04335 -0.08441 -0.12413 -0.10558 -0.04322 43 19 Li 1S 0.02491 0.02282 -0.01150 0.00141 0.00337 44 1PX 0.03020 0.03892 -0.02925 0.01899 0.00705 45 1PY 0.01692 -0.03756 0.02632 -0.00189 -0.00043 46 1PZ -0.01195 -0.03196 0.01683 -0.01371 -0.00473 47 20 H 1S -0.13674 -0.07849 0.23784 -0.06137 -0.01494 36 37 38 39 40 V V V V V Eigenvalues -- 0.24198 0.25166 0.25711 0.26202 0.26417 1 1 C 1S -0.03037 0.15952 0.12158 0.13084 0.10370 2 1PX -0.22746 0.03696 0.10328 0.16526 -0.06831 3 1PY 0.18441 0.15381 0.08346 0.17487 0.02823 4 1PZ -0.15842 -0.00868 0.12591 0.09729 -0.06968 5 2 C 1S 0.08896 -0.16924 -0.27260 -0.14581 -0.18225 6 1PX 0.01739 -0.07981 0.14431 0.00360 -0.05039 7 1PY 0.12400 -0.08184 0.13976 -0.10493 0.14651 8 1PZ -0.33418 0.07809 -0.03745 0.31352 -0.12967 9 3 C 1S -0.31908 0.05261 0.19004 0.08452 -0.01266 10 1PX 0.07631 -0.06333 -0.04474 -0.16907 0.01546 11 1PY -0.13562 -0.07679 0.06429 -0.10783 0.09494 12 1PZ -0.20989 -0.16369 -0.11066 -0.22558 0.19168 13 4 C 1S -0.10738 0.12071 -0.06227 0.08449 -0.01515 14 1PX 0.11160 -0.06339 -0.01996 -0.22303 -0.14976 15 1PY -0.10435 0.38694 0.02706 -0.13570 -0.02361 16 1PZ -0.00851 0.35943 0.00883 -0.28538 0.02711 17 5 C 1S 0.02263 -0.05882 -0.12073 0.06452 -0.00346 18 1PX 0.04914 0.00343 0.20636 0.06323 -0.13455 19 1PY 0.00549 -0.10873 -0.10874 0.04589 -0.01137 20 1PZ 0.27204 -0.02255 0.16716 0.14135 -0.12119 21 6 C 1S 0.02991 -0.09265 -0.14691 0.08969 0.10066 22 1PX 0.06453 0.20406 -0.38719 0.18325 0.25787 23 1PY 0.02491 0.02455 -0.03649 0.08322 -0.02048 24 1PZ 0.14324 -0.05141 -0.01716 -0.02772 0.03884 25 7 H 1S 0.06560 0.01372 0.03830 0.12437 -0.10445 26 8 H 1S -0.25119 0.07545 -0.12575 -0.16693 0.14983 27 9 H 1S 0.24410 0.01835 0.30041 -0.15439 0.27415 28 10 H 1S 0.40896 0.10337 -0.06330 0.13027 -0.14616 29 11 H 1S -0.04348 0.41368 0.06909 -0.23745 0.03429 30 12 H 1S 0.16231 0.09458 0.25773 0.01437 -0.06354 31 13 H 1S -0.06225 -0.13307 0.43270 -0.21812 -0.27237 32 14 H 1S 0.15445 0.14282 -0.12577 0.01409 0.08359 33 15 C 1S -0.13480 -0.03641 -0.18405 -0.09899 -0.42644 34 1PX -0.08386 -0.05027 0.03955 0.05703 0.11110 35 1PY 0.16390 0.20869 -0.03562 0.11032 -0.07893 36 1PZ -0.07832 -0.01187 0.01515 0.09774 0.12739 37 16 H 1S -0.00843 -0.01393 0.16911 0.16734 0.44965 38 17 C 1S 0.10765 -0.08176 -0.05831 -0.11469 0.13844 39 1PX 0.08185 -0.15639 -0.15724 -0.24397 0.06804 40 1PY 0.02372 0.14399 -0.09896 0.13930 -0.20631 41 1PZ 0.10860 0.01367 -0.12295 -0.06763 -0.11325 42 18 H 1S -0.06529 -0.14246 0.01726 -0.15762 0.07220 43 19 Li 1S -0.01269 0.00498 0.00885 -0.00188 -0.00460 44 1PX 0.00670 0.00145 0.01177 -0.01065 -0.00614 45 1PY -0.00916 0.00481 0.00773 0.00371 0.00463 46 1PZ -0.00134 -0.00181 -0.00450 0.00639 0.01062 47 20 H 1S 0.03343 -0.37439 0.03286 0.27829 0.06009 41 42 43 44 45 V V V V V Eigenvalues -- 0.26527 0.27095 0.27605 0.27862 0.27970 1 1 C 1S 0.22242 -0.27507 -0.15555 0.17019 -0.14228 2 1PX -0.04667 0.12919 -0.05347 0.09083 -0.08815 3 1PY 0.01659 0.03395 0.26720 -0.27427 -0.11592 4 1PZ -0.06205 0.13921 -0.10119 0.06218 -0.04607 5 2 C 1S -0.01182 -0.17529 0.13337 -0.33057 0.17147 6 1PX 0.01857 -0.04760 -0.18564 -0.06348 -0.01597 7 1PY -0.01578 0.11064 -0.12947 0.20850 -0.06446 8 1PZ 0.06133 -0.13955 0.01107 0.00991 -0.03935 9 3 C 1S -0.05146 0.01103 0.03795 -0.03843 0.05892 10 1PX -0.03350 -0.20674 -0.06812 0.01326 -0.01599 11 1PY -0.02700 -0.00337 0.04834 -0.02216 0.00347 12 1PZ 0.09760 -0.02450 -0.00176 -0.01443 -0.01045 13 4 C 1S 0.13783 -0.08860 0.40569 0.37218 -0.09551 14 1PX 0.09185 -0.15215 0.16701 -0.05276 0.02279 15 1PY 0.00899 0.08547 -0.08373 -0.18082 0.08975 16 1PZ 0.10003 0.05616 0.04687 -0.04689 -0.13309 17 5 C 1S 0.46456 0.33884 -0.00160 -0.03305 0.03889 18 1PX 0.12703 0.03960 0.00307 -0.04059 0.02526 19 1PY 0.21360 0.10824 -0.07106 -0.04175 -0.04093 20 1PZ -0.04256 -0.01780 0.03717 -0.02245 -0.11078 21 6 C 1S -0.08056 -0.06369 -0.14928 -0.16084 -0.44352 22 1PX -0.11001 0.11996 -0.02352 0.10117 0.04792 23 1PY -0.10361 -0.10450 0.08656 0.08807 0.01149 24 1PZ -0.10808 0.03052 -0.03178 0.10082 0.30088 25 7 H 1S -0.18501 0.29904 0.27237 -0.27849 -0.02732 26 8 H 1S -0.35341 -0.22524 -0.00149 0.05843 0.02249 27 9 H 1S -0.02749 0.23881 -0.16183 0.30137 -0.11464 28 10 H 1S -0.00930 0.00653 -0.03591 0.03499 -0.02385 29 11 H 1S -0.05805 0.16135 -0.31763 -0.35627 0.05211 30 12 H 1S -0.43878 -0.27921 0.05646 0.02472 -0.06324 31 13 H 1S 0.14333 -0.04291 0.10246 0.03099 0.25462 32 14 H 1S -0.08012 0.11405 0.07898 0.23819 0.53058 33 15 C 1S -0.18739 0.20475 -0.19284 0.22476 -0.00681 34 1PX -0.06181 0.03102 0.00496 -0.04236 0.18225 35 1PY 0.01980 -0.07621 0.04763 0.02988 -0.06378 36 1PZ -0.07073 0.04707 0.05550 -0.02808 0.18256 37 16 H 1S 0.05508 -0.09737 0.15684 -0.18296 0.20681 38 17 C 1S 0.22110 -0.29342 -0.16705 -0.05843 0.03755 39 1PX -0.04777 0.06779 0.08800 0.04160 -0.14208 40 1PY 0.02332 -0.07970 -0.20654 0.07681 0.14360 41 1PZ -0.05522 -0.03131 -0.05915 0.07861 -0.01575 42 18 H 1S -0.21234 0.31184 0.29796 0.01728 -0.19379 43 19 Li 1S -0.01701 0.00888 0.00536 -0.01522 0.00208 44 1PX -0.00667 -0.00591 -0.00883 -0.00979 0.00303 45 1PY -0.00468 0.00218 0.00345 0.00860 -0.00184 46 1PZ 0.00462 0.00046 0.01186 -0.00110 -0.00099 47 20 H 1S -0.19329 0.08318 -0.33735 -0.16005 0.12062 46 47 V V Eigenvalues -- 0.28374 0.28487 1 1 C 1S 0.40692 0.05319 2 1PX -0.08508 0.18388 3 1PY 0.02286 0.34769 4 1PZ -0.10779 0.16649 5 2 C 1S 0.05897 -0.14285 6 1PX 0.15218 0.07517 7 1PY -0.07409 -0.03452 8 1PZ 0.16725 0.15440 9 3 C 1S -0.01517 -0.08754 10 1PX -0.06583 0.16173 11 1PY 0.02720 0.03560 12 1PZ -0.01814 0.16794 13 4 C 1S -0.17333 -0.01036 14 1PX -0.01747 -0.09254 15 1PY 0.07087 0.02342 16 1PZ -0.12164 -0.09872 17 5 C 1S 0.04785 -0.03149 18 1PX -0.00894 -0.04592 19 1PY -0.01603 -0.03447 20 1PZ -0.00574 -0.09663 21 6 C 1S -0.12217 -0.16519 22 1PX 0.01271 0.06295 23 1PY -0.01063 0.02091 24 1PZ 0.08841 0.12298 25 7 H 1S -0.30594 0.30260 26 8 H 1S -0.02112 0.08684 27 9 H 1S -0.14742 -0.00990 28 10 H 1S 0.00687 -0.05517 29 11 H 1S 0.10592 -0.00196 30 12 H 1S -0.02472 -0.01322 31 13 H 1S 0.06906 0.06111 32 14 H 1S 0.14280 0.21864 33 15 C 1S -0.09937 -0.11405 34 1PX -0.15070 -0.29163 35 1PY 0.31558 -0.12449 36 1PZ -0.08090 -0.33666 37 16 H 1S -0.06509 -0.26975 38 17 C 1S -0.28396 0.34110 39 1PX 0.19975 0.10334 40 1PY -0.20872 -0.14668 41 1PZ 0.04911 -0.03702 42 18 H 1S 0.42500 -0.08806 43 19 Li 1S 0.00474 -0.00440 44 1PX 0.00385 0.00029 45 1PY -0.00499 0.00022 46 1PZ -0.00325 0.00501 47 20 H 1S 0.17460 0.09815 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09647 2 1PX -0.03124 1.10330 3 1PY -0.05168 0.01767 1.03223 4 1PZ 0.00266 -0.08940 0.01309 1.09746 5 2 C 1S 0.27166 0.28693 0.04349 0.37968 1.11444 6 1PX -0.32096 -0.19205 -0.03327 -0.43853 -0.02379 7 1PY -0.01330 -0.24821 0.15818 0.17667 0.11162 8 1PZ -0.36027 -0.52889 0.01195 -0.17667 0.09394 9 3 C 1S -0.02382 0.02057 -0.02454 -0.02212 0.03153 10 1PX 0.01463 0.00520 0.01354 -0.01391 0.01138 11 1PY 0.03624 -0.14868 0.05526 0.17439 -0.17812 12 1PZ -0.00849 0.06166 -0.01483 -0.07865 0.03613 13 4 C 1S -0.00121 -0.01365 0.00092 0.01175 0.23576 14 1PX 0.00314 0.00694 0.00351 0.01290 -0.47937 15 1PY 0.00476 0.01569 -0.00639 -0.01123 0.01491 16 1PZ 0.01018 0.00214 -0.00422 0.00573 0.11114 17 5 C 1S -0.00360 0.01360 -0.00215 -0.01472 -0.01873 18 1PX 0.00068 -0.02725 0.00031 0.02477 0.01163 19 1PY 0.00037 0.00928 -0.00239 -0.00720 0.02459 20 1PZ 0.00126 0.00535 0.00062 -0.00301 -0.00599 21 6 C 1S -0.00796 -0.01151 -0.00117 0.00450 -0.01351 22 1PX 0.00264 0.00823 -0.00310 -0.00743 0.01567 23 1PY 0.01055 -0.01509 0.00875 0.03236 -0.01309 24 1PZ 0.00148 0.00218 0.00094 -0.00866 -0.00466 25 7 H 1S 0.57355 -0.28620 -0.70666 -0.22767 -0.00944 26 8 H 1S -0.00013 -0.00401 -0.00078 0.00694 0.00211 27 9 H 1S -0.02216 0.01773 -0.01106 -0.04679 0.53035 28 10 H 1S 0.00998 -0.00931 0.00841 0.01616 -0.00834 29 11 H 1S -0.00494 -0.04401 0.00973 0.02775 0.00665 30 12 H 1S -0.00437 0.02286 -0.00721 -0.02827 0.02594 31 13 H 1S 0.00444 0.01001 0.00143 -0.00511 0.04164 32 14 H 1S 0.00575 0.01244 0.00413 -0.00853 -0.00860 33 15 C 1S 0.30104 -0.16426 0.42472 -0.19694 -0.02073 34 1PX 0.21335 0.35142 0.25831 -0.50042 0.03715 35 1PY -0.41933 0.26612 -0.41814 0.20398 0.00555 36 1PZ 0.15975 -0.38522 0.19650 0.34707 -0.05833 37 16 H 1S -0.02167 0.01840 -0.02509 0.00520 0.04574 38 17 C 1S -0.01017 0.01425 -0.01085 -0.02268 -0.03051 39 1PX 0.00736 -0.08779 0.01155 0.08463 0.02887 40 1PY 0.01963 -0.07577 0.01647 0.04749 0.05944 41 1PZ -0.02139 0.11982 0.01128 -0.11028 -0.05547 42 18 H 1S 0.03528 0.02568 0.03930 -0.06704 0.02682 43 19 Li 1S 0.07927 -0.06589 0.01510 0.08732 0.16660 44 1PX 0.00024 -0.00343 0.00229 0.00797 0.02184 45 1PY -0.00614 0.01951 -0.00385 -0.02445 -0.01432 46 1PZ -0.00653 0.00944 -0.00668 -0.02134 -0.00575 47 20 H 1S 0.03900 0.05131 -0.00181 0.03145 -0.01265 6 7 8 9 10 6 1PX 0.99056 7 1PY -0.04031 1.25214 8 1PZ -0.03903 0.11418 1.06626 9 3 C 1S -0.01345 0.13839 0.03762 1.10540 10 1PX 0.00467 0.02103 0.00764 0.00939 0.95755 11 1PY 0.08859 -0.54269 -0.20244 -0.00598 -0.01707 12 1PZ -0.02466 0.13572 0.06650 0.04095 -0.00138 13 4 C 1S 0.40681 0.06274 -0.12101 -0.01608 -0.01534 14 1PX -0.64360 -0.09108 0.20093 0.00165 -0.00112 15 1PY -0.00794 0.13314 0.01942 -0.02097 -0.01561 16 1PZ 0.18544 0.02539 0.03862 0.00362 0.01366 17 5 C 1S -0.00853 -0.02702 -0.00841 0.23608 0.38349 18 1PX -0.01102 0.04389 0.02350 -0.45537 -0.55958 19 1PY 0.00810 0.03872 0.01455 -0.09382 -0.10892 20 1PZ 0.01501 -0.03332 -0.01706 0.18618 0.27682 21 6 C 1S 0.00546 -0.03874 -0.00805 -0.00638 -0.00074 22 1PX 0.00742 0.00976 0.01214 0.01326 0.01207 23 1PY 0.01635 -0.03077 -0.02583 0.01428 -0.00236 24 1PZ 0.00206 -0.03768 -0.01478 -0.00280 -0.00374 25 7 H 1S 0.01607 0.01051 0.01948 0.02399 -0.00361 26 8 H 1S -0.00115 0.00795 0.00276 -0.01356 -0.00227 27 9 H 1S -0.10586 -0.54291 0.61282 -0.01401 0.00276 28 10 H 1S 0.00651 -0.01457 -0.00881 0.54261 -0.04443 29 11 H 1S -0.00667 0.00432 0.00041 0.02499 0.01119 30 12 H 1S -0.00584 0.06917 0.02783 -0.00337 -0.00464 31 13 H 1S 0.05299 0.01465 -0.01609 0.04113 0.05043 32 14 H 1S -0.01128 0.00127 0.00187 -0.00608 -0.00436 33 15 C 1S 0.01279 -0.04951 -0.01972 -0.00973 -0.00267 34 1PX -0.04027 0.10319 0.05428 0.02303 -0.00831 35 1PY -0.01294 0.00580 -0.00817 0.01970 -0.00149 36 1PZ 0.05093 -0.11436 -0.05955 -0.03644 0.01498 37 16 H 1S -0.04734 0.00193 -0.05061 0.04461 -0.04668 38 17 C 1S 0.02301 -0.02928 -0.00611 0.29061 -0.39230 39 1PX -0.01991 0.08721 0.04235 0.39424 -0.38853 40 1PY -0.04216 0.13780 0.05801 -0.02834 -0.01153 41 1PZ 0.02991 -0.19271 -0.10770 0.31119 -0.36220 42 18 H 1S -0.01869 0.07726 0.02629 -0.02221 0.01448 43 19 Li 1S -0.11401 0.14251 0.14156 0.12327 -0.05668 44 1PX -0.02287 0.03774 0.03036 0.01124 -0.00752 45 1PY 0.01668 -0.01220 -0.01826 0.00996 -0.01131 46 1PZ 0.01247 -0.00847 0.00034 -0.00439 0.00752 47 20 H 1S -0.00169 -0.00701 0.00484 -0.00517 0.00039 11 12 13 14 15 11 1PY 0.95570 12 1PZ 0.00509 0.99115 13 4 C 1S 0.02062 -0.00280 1.07451 14 1PX -0.03606 0.01814 0.03123 1.00950 15 1PY 0.03094 -0.00245 -0.02995 -0.00682 1.03554 16 1PZ 0.02163 -0.01296 0.01338 0.02554 0.05064 17 5 C 1S -0.01904 -0.18291 -0.00941 0.00704 -0.00363 18 1PX 0.00489 0.29360 0.00459 -0.01678 -0.01366 19 1PY 0.16074 0.02778 0.00327 0.00426 0.00755 20 1PZ -0.01774 -0.04040 -0.01316 -0.00462 0.01218 21 6 C 1S 0.02177 -0.00270 0.19920 0.07319 0.34542 22 1PX 0.00592 -0.00032 -0.08758 0.05866 -0.11648 23 1PY -0.03831 0.01904 -0.33461 -0.12793 -0.40937 24 1PZ 0.01103 -0.00309 0.26743 0.09287 0.38701 25 7 H 1S -0.08636 0.01944 0.01365 -0.02658 0.00984 26 8 H 1S 0.00775 0.00940 -0.00303 -0.00688 -0.00149 27 9 H 1S 0.03977 -0.01261 -0.01357 0.00808 -0.01207 28 10 H 1S 0.38330 0.72592 0.01010 -0.01151 0.00631 29 11 H 1S -0.08174 0.02056 0.50689 0.18363 -0.71813 30 12 H 1S 0.04569 -0.01886 0.03480 0.01763 0.04369 31 13 H 1S -0.00456 -0.02488 -0.01084 0.00150 -0.01165 32 14 H 1S 0.00139 0.00070 0.00375 -0.00271 0.00270 33 15 C 1S 0.03225 -0.01242 0.00220 -0.00672 -0.00330 34 1PX -0.10401 0.01798 -0.03755 0.07656 -0.00344 35 1PY -0.06918 0.02053 -0.00799 0.01869 0.00785 36 1PZ 0.10379 -0.03292 0.03484 -0.07172 -0.00011 37 16 H 1S -0.02176 -0.02550 -0.00084 0.00365 0.00234 38 17 C 1S -0.01614 -0.28697 -0.00124 -0.00062 -0.00008 39 1PX 0.19867 -0.44622 0.01248 -0.01887 -0.00562 40 1PY 0.38468 -0.12704 0.01188 -0.01621 -0.00667 41 1PZ -0.35168 0.01349 -0.01728 0.02798 0.00958 42 18 H 1S 0.03844 -0.00194 -0.00446 0.00660 -0.00613 43 19 Li 1S -0.16346 0.10209 -0.00020 0.02381 -0.00009 44 1PX -0.03062 0.01538 -0.00432 0.01056 -0.00025 45 1PY -0.01506 0.01264 0.00162 -0.00474 0.00021 46 1PZ 0.01551 -0.00100 0.00144 -0.00431 -0.00008 47 20 H 1S 0.01580 -0.00332 0.50819 0.47005 0.07592 16 17 18 19 20 16 1PZ 1.06124 17 5 C 1S -0.01330 1.08467 18 1PX -0.00398 0.02187 1.02924 19 1PY -0.00917 0.03431 -0.00208 1.05048 20 1PZ 0.01087 0.00261 0.03838 -0.03095 1.09673 21 6 C 1S -0.26046 0.19852 0.12718 -0.36366 -0.19790 22 1PX 0.08445 -0.14638 0.00367 0.21503 0.11516 23 1PY 0.39951 0.35877 0.21838 -0.48011 -0.33350 24 1PZ -0.22446 0.21055 0.11621 -0.31604 -0.10241 25 7 H 1S 0.00613 -0.00329 0.00714 0.00557 -0.00554 26 8 H 1S 0.00370 0.50846 0.54331 0.18807 0.62286 27 9 H 1S 0.00198 0.01421 -0.01912 -0.01133 0.00654 28 10 H 1S -0.00143 -0.02428 0.03275 0.01269 -0.01907 29 11 H 1S -0.40256 0.03573 0.02600 -0.04743 -0.02948 30 12 H 1S -0.03282 0.50428 -0.04545 0.62995 -0.55448 31 13 H 1S 0.00786 -0.01194 0.00075 0.01455 0.00399 32 14 H 1S 0.00340 0.00285 -0.00332 -0.00068 0.00641 33 15 C 1S 0.00318 -0.00382 0.00176 0.00343 0.00105 34 1PX -0.01692 -0.02263 0.04854 0.00380 -0.02126 35 1PY -0.00429 -0.01236 0.02148 0.00987 -0.01011 36 1PZ 0.01958 0.01796 -0.04209 -0.00043 0.01996 37 16 H 1S 0.00029 0.00194 -0.00028 -0.00123 0.00069 38 17 C 1S 0.00173 -0.00304 0.01060 -0.00227 0.01058 39 1PX 0.00146 -0.02974 0.04484 -0.00898 -0.00581 40 1PY -0.00001 -0.01544 0.01364 -0.01900 0.00512 41 1PZ 0.00079 0.02845 -0.01272 0.02104 0.00991 42 18 H 1S -0.00265 0.02479 -0.04171 -0.01999 0.01914 43 19 Li 1S -0.01153 0.00560 0.01053 0.00634 -0.01242 44 1PX -0.00434 -0.00298 0.00740 0.00172 -0.00434 45 1PY 0.00206 0.00008 0.00133 0.00097 -0.00126 46 1PZ 0.00070 -0.00039 -0.00088 -0.00103 0.00040 47 20 H 1S 0.70250 -0.00625 -0.00958 0.00443 0.01179 21 22 23 24 25 21 6 C 1S 1.08624 22 1PX 0.02100 1.09280 23 1PY -0.01255 0.01844 0.98493 24 1PZ -0.04473 0.05267 -0.00165 1.07748 25 7 H 1S -0.00332 0.00147 -0.00870 -0.00504 0.87831 26 8 H 1S 0.00179 -0.00561 -0.00788 -0.01086 0.00140 27 9 H 1S 0.03954 -0.01447 -0.04632 0.03917 -0.00898 28 10 H 1S 0.03113 -0.02094 0.04459 0.02325 -0.00027 29 11 H 1S -0.01404 0.00813 -0.00418 -0.01355 0.00409 30 12 H 1S -0.00536 0.00341 0.00644 -0.00191 0.01197 31 13 H 1S 0.51814 0.82552 0.05856 -0.15441 0.00146 32 14 H 1S 0.50634 -0.43781 -0.09710 -0.71555 0.00336 33 15 C 1S -0.00002 0.00068 0.00046 0.00850 -0.02454 34 1PX -0.01492 -0.00071 -0.00209 0.00102 0.00520 35 1PY -0.00412 0.00021 -0.00438 -0.00447 0.01310 36 1PZ 0.01567 -0.00316 0.00154 0.00414 -0.02764 37 16 H 1S -0.00133 -0.00049 0.00044 -0.00230 -0.01316 38 17 C 1S -0.00191 0.00141 -0.00244 0.00503 0.04218 39 1PX 0.00480 -0.00400 0.01964 0.00941 0.01131 40 1PY 0.00903 -0.00530 0.03002 0.00728 -0.02855 41 1PZ -0.00504 0.00362 -0.03491 -0.00817 -0.07575 42 18 H 1S -0.00093 -0.00040 0.00880 -0.00198 0.00054 43 19 Li 1S -0.00004 -0.00402 -0.00925 -0.00505 0.04587 44 1PX -0.00172 -0.00009 -0.00143 -0.00137 0.00195 45 1PY -0.00066 0.00052 0.00067 -0.00030 -0.00091 46 1PZ 0.00054 0.00024 0.00096 0.00126 0.00307 47 20 H 1S 0.00100 -0.00643 0.01309 -0.01271 -0.00377 26 27 28 29 30 26 8 H 1S 0.88744 27 9 H 1S -0.00312 0.92543 28 10 H 1S -0.01888 -0.00524 0.94172 29 11 H 1S 0.00501 0.00043 0.00049 0.89296 30 12 H 1S 0.01035 -0.00283 0.02285 -0.00295 0.86665 31 13 H 1S -0.01434 -0.01094 -0.01212 0.00108 0.00559 32 14 H 1S 0.06380 0.00575 0.00339 -0.00917 -0.01374 33 15 C 1S 0.00180 0.03600 0.04025 -0.00526 -0.00210 34 1PX 0.00992 0.06244 0.03595 0.01778 0.01267 35 1PY 0.00511 -0.03093 0.05451 -0.00192 0.01126 36 1PZ -0.00746 -0.01991 0.01088 -0.01966 -0.01287 37 16 H 1S 0.00503 -0.01161 -0.01720 -0.00156 0.00078 38 17 C 1S 0.03754 0.00820 -0.02855 -0.00462 -0.00805 39 1PX 0.04859 -0.01238 -0.00320 0.01441 -0.04026 40 1PY 0.00408 -0.02842 0.02521 0.02294 -0.03827 41 1PZ 0.02374 0.03542 -0.07103 -0.03361 0.03830 42 18 H 1S -0.00638 -0.00516 -0.01003 0.01317 -0.00260 43 19 Li 1S 0.00382 0.10186 0.07036 0.02785 0.02686 44 1PX 0.00069 0.01101 0.00587 0.00598 0.00401 45 1PY -0.00016 -0.01053 0.00554 -0.00304 0.00244 46 1PZ -0.00078 0.00117 0.00411 -0.00084 -0.00153 47 20 H 1S 0.01155 -0.01112 -0.00024 0.00623 0.00301 31 32 33 34 35 31 13 H 1S 0.89418 32 14 H 1S 0.00991 0.85648 33 15 C 1S 0.00188 0.00485 1.09620 34 1PX -0.00696 0.01649 -0.05522 1.00930 35 1PY -0.00347 0.00220 -0.01070 -0.00229 0.95532 36 1PZ 0.00787 -0.00901 -0.03197 0.01389 -0.00531 37 16 H 1S -0.00057 0.00385 0.57323 -0.53907 0.00417 38 17 C 1S 0.00152 0.00248 0.27993 0.10507 0.40894 39 1PX -0.00138 0.00367 -0.06683 0.21967 -0.04480 40 1PY -0.00278 -0.00198 -0.38066 0.00002 -0.35116 41 1PZ 0.00002 0.00014 -0.28612 -0.33624 -0.48013 42 18 H 1S 0.00311 0.00081 -0.01541 0.00711 0.00123 43 19 Li 1S -0.00309 0.00445 0.05323 -0.03851 -0.00869 44 1PX -0.00145 0.00038 -0.00402 0.00930 0.00244 45 1PY 0.00059 -0.00016 0.00023 -0.00203 -0.00013 46 1PZ 0.00046 -0.00026 -0.00368 0.01643 0.00417 47 20 H 1S -0.00972 0.06568 0.00086 0.00902 0.00415 36 37 38 39 40 36 1PZ 1.01657 37 16 H 1S -0.59388 0.89125 38 17 C 1S 0.23865 -0.01905 1.08653 39 1PX -0.19126 0.00261 -0.05553 1.12284 40 1PY -0.39538 0.02023 0.03260 0.05238 1.10331 41 1PZ 0.10241 0.02195 0.02347 -0.14703 -0.11504 42 18 H 1S -0.02004 -0.00855 0.57876 -0.53063 0.57908 43 19 Li 1S 0.06132 0.02307 0.10017 -0.06974 -0.05699 44 1PX -0.01094 0.00088 -0.00094 0.00481 0.00024 45 1PY 0.00240 0.00081 0.01001 -0.01878 -0.02107 46 1PZ -0.02341 0.00109 -0.00795 0.00985 0.01701 47 20 H 1S -0.00760 0.00782 0.00063 -0.00591 -0.00747 41 42 43 44 45 41 1PZ 1.24896 42 18 H 1S 0.02901 0.85654 43 19 Li 1S 0.10980 0.06647 0.11617 44 1PX 0.00004 0.00042 0.01382 0.00285 45 1PY 0.03902 0.00273 0.00022 -0.00071 0.00262 46 1PZ -0.02393 0.00025 -0.00917 -0.00060 -0.00042 47 20 H 1S 0.01728 -0.00206 0.00066 -0.00104 0.00078 46 47 46 1PZ 0.00161 47 20 H 1S -0.00107 0.90072 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09647 2 1PX 0.00000 1.10330 3 1PY 0.00000 0.00000 1.03223 4 1PZ 0.00000 0.00000 0.00000 1.09746 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11444 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99056 7 1PY 0.00000 1.25214 8 1PZ 0.00000 0.00000 1.06626 9 3 C 1S 0.00000 0.00000 0.00000 1.10540 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95755 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95570 12 1PZ 0.00000 0.99115 13 4 C 1S 0.00000 0.00000 1.07451 14 1PX 0.00000 0.00000 0.00000 1.00950 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03554 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06124 17 5 C 1S 0.00000 1.08467 18 1PX 0.00000 0.00000 1.02924 19 1PY 0.00000 0.00000 0.00000 1.05048 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09673 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08624 22 1PX 0.00000 1.09280 23 1PY 0.00000 0.00000 0.98493 24 1PZ 0.00000 0.00000 0.00000 1.07748 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87831 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.88744 27 9 H 1S 0.00000 0.92543 28 10 H 1S 0.00000 0.00000 0.94172 29 11 H 1S 0.00000 0.00000 0.00000 0.89296 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86665 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.89418 32 14 H 1S 0.00000 0.85648 33 15 C 1S 0.00000 0.00000 1.09620 34 1PX 0.00000 0.00000 0.00000 1.00930 35 1PY 0.00000 0.00000 0.00000 0.00000 0.95532 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.01657 37 16 H 1S 0.00000 0.89125 38 17 C 1S 0.00000 0.00000 1.08653 39 1PX 0.00000 0.00000 0.00000 1.12284 40 1PY 0.00000 0.00000 0.00000 0.00000 1.10331 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.24896 42 18 H 1S 0.00000 0.85654 43 19 Li 1S 0.00000 0.00000 0.11617 44 1PX 0.00000 0.00000 0.00000 0.00285 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00262 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PZ 0.00161 47 20 H 1S 0.00000 0.90072 Gross orbital populations: 1 1 1 C 1S 1.09647 2 1PX 1.10330 3 1PY 1.03223 4 1PZ 1.09746 5 2 C 1S 1.11444 6 1PX 0.99056 7 1PY 1.25214 8 1PZ 1.06626 9 3 C 1S 1.10540 10 1PX 0.95755 11 1PY 0.95570 12 1PZ 0.99115 13 4 C 1S 1.07451 14 1PX 1.00950 15 1PY 1.03554 16 1PZ 1.06124 17 5 C 1S 1.08467 18 1PX 1.02924 19 1PY 1.05048 20 1PZ 1.09673 21 6 C 1S 1.08624 22 1PX 1.09280 23 1PY 0.98493 24 1PZ 1.07748 25 7 H 1S 0.87831 26 8 H 1S 0.88744 27 9 H 1S 0.92543 28 10 H 1S 0.94172 29 11 H 1S 0.89296 30 12 H 1S 0.86665 31 13 H 1S 0.89418 32 14 H 1S 0.85648 33 15 C 1S 1.09620 34 1PX 1.00930 35 1PY 0.95532 36 1PZ 1.01657 37 16 H 1S 0.89125 38 17 C 1S 1.08653 39 1PX 1.12284 40 1PY 1.10331 41 1PZ 1.24896 42 18 H 1S 0.85654 43 19 Li 1S 0.11617 44 1PX 0.00285 45 1PY 0.00262 46 1PZ 0.00161 47 20 H 1S 0.90072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329452 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.423393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.009797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261126 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.241458 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 H 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 Li 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 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 0.878314 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.925433 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.941725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892957 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866646 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 H 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 Li 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 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 0.894184 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856480 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.077395 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.891251 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.561643 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856540 19 Li 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 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 Li 0.123256 0.000000 20 H 0.000000 0.900716 Mulliken charges: 1 1 C -0.329452 2 C -0.423393 3 C -0.009797 4 C -0.180793 5 C -0.261126 6 C -0.241458 7 H 0.121686 8 H 0.112560 9 H 0.074567 10 H 0.058275 11 H 0.107043 12 H 0.133354 13 H 0.105816 14 H 0.143520 15 C -0.077395 16 H 0.108749 17 C -0.561643 18 H 0.143460 19 Li 0.876744 20 H 0.099284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.207767 2 C -0.348826 3 C 0.048479 4 C 0.025535 5 C -0.015213 6 C 0.007878 15 C 0.031353 17 C -0.418183 19 Li 0.876744 APT charges: 1 1 C -0.329452 2 C -0.423393 3 C -0.009797 4 C -0.180793 5 C -0.261126 6 C -0.241458 7 H 0.121686 8 H 0.112560 9 H 0.074567 10 H 0.058275 11 H 0.107043 12 H 0.133354 13 H 0.105816 14 H 0.143520 15 C -0.077395 16 H 0.108749 17 C -0.561643 18 H 0.143460 19 Li 0.876744 20 H 0.099284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.207767 2 C -0.348826 3 C 0.048479 4 C 0.025535 5 C -0.015213 6 C 0.007878 15 C 0.031353 17 C -0.418183 19 Li 0.876744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9591 Y= -0.2746 Z= 5.9217 Tot= 7.1286 N-N= 2.212824899107D+02 E-N=-3.899676865972D+02 KE=-2.756447737959D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042659 -1.125326 2 O -0.962961 -1.034789 3 O -0.915462 -0.995747 4 O -0.824881 -0.887895 5 O -0.802421 -0.873819 6 O -0.695469 -0.759752 7 O -0.664151 -0.721249 8 O -0.596074 -0.655615 9 O -0.569105 -0.637672 10 O -0.545250 -0.597573 11 O -0.515871 -0.566556 12 O -0.502823 -0.545670 13 O -0.464178 -0.490227 14 O -0.435041 -0.483513 15 O -0.423012 -0.474672 16 O -0.412507 -0.464866 17 O -0.407364 -0.460442 18 O -0.394288 -0.446067 19 O -0.376473 -0.455150 20 O -0.351561 -0.414016 21 O -0.262136 -0.354409 22 O -0.244100 -0.337215 23 V 0.051787 -0.286347 24 V 0.089473 -0.224450 25 V 0.096334 -0.221296 26 V 0.180395 0.556885 27 V 0.181935 0.559850 28 V 0.187766 0.503897 29 V 0.190724 -0.183106 30 V 0.198474 -0.164873 31 V 0.214271 -0.212579 32 V 0.218613 -0.188724 33 V 0.225717 -0.194094 34 V 0.235646 -0.217696 35 V 0.241360 -0.216491 36 V 0.241984 -0.220732 37 V 0.251660 -0.225840 38 V 0.257109 -0.230052 39 V 0.262016 -0.204211 40 V 0.264171 -0.231911 41 V 0.265271 -0.252399 42 V 0.270954 -0.240104 43 V 0.276048 -0.232383 44 V 0.278621 -0.239310 45 V 0.279705 -0.236785 46 V 0.283743 -0.215638 47 V 0.284872 -0.188763 Total kinetic energy from orbitals=-2.756447737959D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.706 -6.639 79.302 13.381 -1.089 41.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021953 0.000020325 -0.000010078 2 6 -0.000010285 -0.000008744 -0.000009251 3 6 -0.000028593 -0.000010330 -0.000030206 4 6 -0.000002708 0.000005110 -0.000008448 5 6 -0.000002637 0.000010852 -0.000007705 6 6 -0.000000910 -0.000002809 0.000010313 7 1 -0.000008093 0.000001736 0.000008347 8 1 -0.000000552 0.000001586 0.000001913 9 1 0.000001704 0.000002819 0.000005107 10 1 -0.000000418 -0.000005757 0.000000298 11 1 0.000002533 0.000000751 -0.000000748 12 1 0.000002899 0.000001337 0.000000043 13 1 -0.000000050 -0.000001740 -0.000004148 14 1 -0.000002365 0.000001299 0.000002835 15 6 0.000008086 -0.000017771 0.000005556 16 1 0.000005251 -0.000000942 -0.000006980 17 6 0.000017537 -0.000003622 0.000024276 18 1 0.000005345 0.000006372 0.000004963 19 3 -0.000008304 0.000005360 0.000011701 20 1 -0.000000392 -0.000005832 0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030206 RMS 0.000009609 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 0.1787 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001772 -1.221724 -0.440039 2 6 0 0.019483 -1.143532 0.587714 3 6 0 -0.099593 1.144144 0.595938 4 6 0 1.472132 -1.113761 0.206581 5 6 0 1.273976 1.315368 -0.002190 6 6 0 1.768952 0.062656 -0.722290 7 1 0 -1.360157 -2.188602 -0.761455 8 1 0 1.997043 1.598500 0.786583 9 1 0 -0.112741 -1.837211 1.431277 10 1 0 -0.146472 1.633122 1.580103 11 1 0 1.739295 -2.066201 -0.295367 12 1 0 1.235272 2.167584 -0.712339 13 1 0 2.839545 0.132985 -0.969813 14 1 0 1.220590 -0.065877 -1.676905 15 6 0 -1.541844 -0.049596 -0.923628 16 1 0 -2.256620 -0.037301 -1.738067 17 6 0 -1.284316 1.126170 -0.174643 18 1 0 -1.981659 1.944996 -0.166756 19 3 0 -1.796621 -0.237730 1.695034 20 1 0 2.105492 -1.052574 1.112111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450983 0.000000 3 C 2.735783 2.290789 0.000000 4 C 2.559291 1.502111 2.778499 0.000000 5 C 3.436216 2.822753 1.507902 2.446124 0.000000 6 C 3.066954 2.496326 2.529585 1.528025 1.527361 7 H 1.080093 2.194501 3.812970 3.180289 4.448927 8 H 4.295481 3.386596 2.153757 2.822817 1.106866 9 H 2.161256 1.100124 3.096199 2.129573 3.730492 10 H 3.600369 2.953334 1.099944 3.471571 2.149952 11 H 2.871849 2.142172 3.805555 1.109265 3.426001 12 H 4.070126 3.759225 2.130935 3.415807 1.109991 13 H 4.107507 3.465276 3.480309 2.192738 2.187539 14 H 2.793692 2.780737 2.893588 2.169989 2.171487 15 C 1.378194 2.432815 2.411262 3.390261 3.262058 16 H 2.159255 3.437099 3.390598 4.340969 4.160300 17 C 2.379680 2.726285 1.413395 3.572202 2.571069 18 H 3.326105 3.756700 2.182942 4.628611 3.320041 19 Li 2.481646 2.311897 2.448978 3.696981 3.836828 20 H 3.477481 2.152835 3.155061 1.106741 2.745950 6 7 8 9 10 6 C 0.000000 7 H 3.854999 0.000000 8 H 2.165072 5.292387 0.000000 9 H 3.433382 2.547077 4.083005 0.000000 10 H 3.381748 4.643436 2.285941 3.473686 0.000000 11 H 2.171445 3.136690 3.829763 2.542395 4.556148 12 H 2.171551 5.070998 1.775083 4.738208 2.729497 13 H 1.101083 4.803195 2.437718 4.285195 4.203424 14 H 1.108383 3.464718 3.072752 3.817878 3.919637 15 C 3.318811 2.152825 4.262014 3.283821 3.323743 16 H 4.152954 2.526958 5.209928 4.228551 4.272387 17 C 3.279242 3.367168 3.451720 3.568361 2.151934 18 H 4.233072 4.222152 4.105969 4.511281 2.552781 19 Li 4.318216 3.167135 4.311485 2.337383 2.497256 20 H 2.173022 4.100187 2.673186 2.374463 3.536003 11 12 13 14 15 11 H 0.000000 12 H 4.284021 0.000000 13 H 2.549872 2.603761 0.000000 14 H 2.485759 2.432889 1.777791 0.000000 15 C 3.902215 3.559903 4.385435 2.863343 0.000000 16 H 4.707989 4.255226 5.156560 3.477866 1.083682 17 C 4.398640 2.778846 4.315662 3.154731 1.417648 18 H 5.472818 3.270451 5.212704 4.071678 2.178231 19 Li 4.450584 4.557779 5.360305 4.528031 2.637744 20 H 1.772719 3.802015 2.505752 3.087918 4.295726 16 17 18 19 20 16 H 0.000000 17 C 2.177920 0.000000 18 H 2.544430 1.075557 0.000000 19 Li 3.469575 2.370310 2.874854 0.000000 20 H 5.308702 4.230067 5.227402 4.028679 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6512693 1.9244464 1.5395632 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.3886740207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.107648 0.007150 -0.047575 Rot= 1.000000 0.000054 -0.000022 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108395081359 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=9.23D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.48D-03 Max=3.89D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.45D-04 Max=1.06D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.69D-04 Max=1.73D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.59D-05 Max=2.37D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.69D-06 Max=5.60D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.14D-06 Max=1.44D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.76D-07 Max=2.63D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 29 RMS=4.54D-08 Max=3.84D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=5.15D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343118 0.000023070 0.000172683 2 6 0.000606860 0.004613241 0.000130370 3 6 0.000875273 -0.005185851 0.000842700 4 6 0.000521831 -0.000166134 -0.000467333 5 6 -0.000027298 0.000141887 -0.000231222 6 6 0.000522723 0.000111710 -0.000266486 7 1 0.000306248 -0.000005319 -0.000069419 8 1 0.000000066 0.000081730 -0.000059813 9 1 -0.000033000 0.000789274 0.000261394 10 1 0.000079455 -0.000639670 0.000151535 11 1 -0.000095908 -0.000019814 -0.000051576 12 1 -0.000134057 -0.000017300 -0.000010087 13 1 0.000040840 0.000019591 -0.000024048 14 1 0.000032775 0.000007517 -0.000021257 15 6 -0.000493234 0.000079957 0.000272080 16 1 -0.000041158 -0.000017834 0.000008486 17 6 -0.000775116 -0.000419994 0.000173676 18 1 0.000466651 0.000203116 -0.000343343 19 3 -0.001594983 0.000480582 -0.000399424 20 1 0.000085150 -0.000079759 -0.000068917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185851 RMS 0.000973580 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 = 0.000000764 at pt 43 Maximum DWI gradient std dev = 0.015571555 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17869 NET REACTION COORDINATE UP TO THIS POINT = 0.17869 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002974 -1.221538 -0.439646 2 6 0 0.021491 -1.129063 0.588078 3 6 0 -0.096811 1.127991 0.598578 4 6 0 1.473779 -1.114215 0.205114 5 6 0 1.273988 1.315762 -0.002939 6 6 0 1.770568 0.063013 -0.723101 7 1 0 -1.348999 -2.189956 -0.764389 8 1 0 1.997203 1.601571 0.784458 9 1 0 -0.114575 -1.809523 1.443046 10 1 0 -0.143611 1.609799 1.586708 11 1 0 1.735678 -2.067245 -0.297354 12 1 0 1.230209 2.167185 -0.712863 13 1 0 2.840986 0.133747 -0.970618 14 1 0 1.221756 -0.065607 -1.677605 15 6 0 -1.543351 -0.049407 -0.922763 16 1 0 -2.258403 -0.037927 -1.737673 17 6 0 -1.286606 1.124639 -0.174190 18 1 0 -1.967101 1.955430 -0.179517 19 3 0 -1.805060 -0.235197 1.692936 20 1 0 2.108676 -1.055423 1.109680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454062 0.000000 3 C 2.723844 2.260177 0.000000 4 C 2.561550 1.502006 2.765692 0.000000 5 C 3.437028 2.809844 1.508698 2.447037 0.000000 6 C 3.069683 2.489881 2.523512 1.528245 1.527940 7 H 1.078436 2.198386 3.799266 3.172575 4.444088 8 H 4.297608 3.376147 2.154930 2.825793 1.106671 9 H 2.163217 1.101140 3.056539 2.130445 3.713002 10 H 3.586235 2.919912 1.100332 3.456154 2.150122 11 H 2.869788 2.145370 3.790810 1.108753 3.427035 12 H 4.067579 3.744156 2.135599 3.416079 1.109428 13 H 4.110323 3.460315 3.475852 2.192946 2.188388 14 H 2.796094 2.775770 2.888651 2.169730 2.171501 15 C 1.378151 2.428380 2.406911 3.392491 3.262999 16 H 2.159146 3.434766 3.389678 4.343040 4.161678 17 C 2.378121 2.715022 1.418730 3.574362 2.573422 18 H 3.330215 3.749373 2.188167 4.627128 3.308326 19 Li 2.482764 2.314302 2.444180 3.706355 3.842135 20 H 3.479996 2.152634 3.145266 1.106703 2.749026 6 7 8 9 10 6 C 0.000000 7 H 3.848281 0.000000 8 H 2.165931 5.288825 0.000000 9 H 3.428169 2.557597 4.065575 0.000000 10 H 3.375180 4.628040 2.286210 3.422462 0.000000 11 H 2.172666 3.122244 3.833917 2.553204 4.538950 12 H 2.172471 5.063561 1.774872 4.719173 2.736071 13 H 1.100938 4.795634 2.438600 4.282221 4.198389 14 H 1.108520 3.457687 3.072875 3.816476 3.914965 15 C 3.321831 2.155181 4.263315 3.276654 3.318084 16 H 4.155978 2.530914 5.211457 4.225107 4.270698 17 C 3.282478 3.367308 3.453965 3.549425 2.154665 18 H 4.224558 4.231826 4.095140 4.498826 2.562056 19 Li 4.325653 3.172935 4.319288 2.323508 2.485097 20 H 2.173546 4.093265 2.679144 2.371212 3.521898 11 12 13 14 15 11 H 0.000000 12 H 4.284687 0.000000 13 H 2.553303 2.606897 0.000000 14 H 2.485108 2.432316 1.778055 0.000000 15 C 3.900620 3.556680 4.388422 2.866333 0.000000 16 H 4.705883 4.252431 5.159614 3.480787 1.084209 17 C 4.397442 2.776946 4.318933 3.157344 1.415861 18 H 5.468672 3.248398 5.202122 4.061733 2.179759 19 Li 4.455837 4.557649 5.368089 4.533313 2.635316 20 H 1.772754 3.805072 2.505603 3.087932 4.298860 16 17 18 19 20 16 H 0.000000 17 C 2.177252 0.000000 18 H 2.546798 1.073925 0.000000 19 Li 3.466052 2.367300 2.886379 0.000000 20 H 5.311695 4.234258 5.228693 4.041075 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6645556 1.9211955 1.5421974 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.4981408935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000468 0.000161 -0.000047 Rot= 1.000000 0.000055 -0.000014 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107707108408 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.02D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.52D-03 Max=4.23D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.91D-04 Max=1.14D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.70D-04 Max=1.78D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.59D-05 Max=2.42D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.81D-06 Max=5.80D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.14D-06 Max=1.50D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.71D-07 Max=2.38D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 28 RMS=4.43D-08 Max=3.89D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=6.43D-09 Max=5.60D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746336 0.000056329 0.000329447 2 6 0.001253550 0.009527155 0.000239636 3 6 0.001837936 -0.010609053 0.001730489 4 6 0.001067610 -0.000326900 -0.000931660 5 6 -0.000011753 0.000267750 -0.000466948 6 6 0.001057661 0.000236044 -0.000542295 7 1 0.000640396 -0.000046354 -0.000174199 8 1 0.000005593 0.000167269 -0.000120057 9 1 -0.000081743 0.001569127 0.000575520 10 1 0.000162978 -0.001286607 0.000330850 11 1 -0.000202346 -0.000051838 -0.000104005 12 1 -0.000279916 -0.000027500 -0.000023021 13 1 0.000080676 0.000042477 -0.000041262 14 1 0.000068171 0.000013571 -0.000042661 15 6 -0.001067162 0.000145871 0.000559811 16 1 -0.000097451 -0.000033687 0.000029159 17 6 -0.001518675 -0.000923870 0.000321388 18 1 0.000884815 0.000483623 -0.000714193 19 3 -0.003228161 0.000949377 -0.000818114 20 1 0.000174157 -0.000152785 -0.000137886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010609053 RMS 0.001997617 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 = 0.000000423 at pt 35 Maximum DWI gradient std dev = 0.008828065 at pt 15 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 = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 0.35731 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004141 -1.221390 -0.439197 2 6 0 0.023421 -1.114507 0.588385 3 6 0 -0.093985 1.111855 0.601166 4 6 0 1.475391 -1.114694 0.203702 5 6 0 1.273993 1.316170 -0.003655 6 6 0 1.772159 0.063370 -0.723905 7 1 0 -1.337423 -2.191209 -0.767747 8 1 0 1.997348 1.604611 0.782367 9 1 0 -0.116242 -1.781822 1.454338 10 1 0 -0.140685 1.586750 1.593032 11 1 0 1.732024 -2.068296 -0.299242 12 1 0 1.225176 2.166799 -0.713326 13 1 0 2.842420 0.134511 -0.971341 14 1 0 1.222972 -0.065358 -1.678331 15 6 0 -1.544981 -0.049227 -0.921867 16 1 0 -2.260248 -0.038538 -1.737222 17 6 0 -1.288836 1.123114 -0.173716 18 1 0 -1.952099 1.965587 -0.192505 19 3 0 -1.813423 -0.232772 1.690832 20 1 0 2.111803 -1.058184 1.107283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457132 0.000000 3 C 2.711968 2.229492 0.000000 4 C 2.563744 1.502064 2.752896 0.000000 5 C 3.437849 2.796897 1.509608 2.447990 0.000000 6 C 3.072378 2.483461 2.517464 1.528515 1.528541 7 H 1.076834 2.202335 3.785537 3.164573 4.439036 8 H 4.299702 3.365652 2.156227 2.828764 1.106468 9 H 2.165161 1.102130 3.016913 2.131302 3.695409 10 H 3.572276 2.886699 1.100683 3.440892 2.150334 11 H 2.867654 2.148701 3.776030 1.108228 3.428086 12 H 4.065074 3.729026 2.140322 3.416393 1.108867 13 H 4.113111 3.455365 3.471377 2.193173 2.189223 14 H 2.798553 2.770855 2.883802 2.169533 2.171581 15 C 1.378203 2.423957 2.402734 3.394815 3.264052 16 H 2.159123 3.432390 3.388828 4.345147 4.163094 17 C 2.376600 2.703657 1.424162 3.576475 2.575710 18 H 3.334112 3.741584 2.193481 4.625235 3.296222 19 Li 2.483812 2.316645 2.439644 3.715594 3.847420 20 H 3.482434 2.152618 3.135399 1.106649 2.752029 6 7 8 9 10 6 C 0.000000 7 H 3.841165 0.000000 8 H 2.166792 5.285054 0.000000 9 H 3.422796 2.568373 4.048053 0.000000 10 H 3.368658 4.612855 2.286632 3.371514 0.000000 11 H 2.173924 3.107429 3.838035 2.563824 4.521847 12 H 2.173412 5.055899 1.774656 4.699976 2.742503 13 H 1.100793 4.787642 2.439433 4.279011 4.193319 14 H 1.108651 3.450222 3.073026 3.814887 3.910350 15 C 3.324948 2.157526 4.264703 3.269485 3.312580 16 H 4.159027 2.534853 5.213002 4.221594 4.269039 17 C 3.285643 3.367487 3.456145 3.530466 2.157454 18 H 4.215556 4.241189 4.083970 4.486150 2.571552 19 Li 4.333018 3.179097 4.327038 2.309959 2.473515 20 H 2.174049 4.086153 2.684985 2.368181 3.507895 11 12 13 14 15 11 H 0.000000 12 H 4.285369 0.000000 13 H 2.556766 2.610028 0.000000 14 H 2.484509 2.431823 1.778313 0.000000 15 C 3.899110 3.553594 4.391525 2.869505 0.000000 16 H 4.703822 4.249712 5.162726 3.483820 1.084677 17 C 4.396185 2.775016 4.322131 3.159985 1.414116 18 H 5.464098 3.225960 5.191034 4.051356 2.181099 19 Li 4.460912 4.557521 5.375773 4.538610 2.632859 20 H 1.772814 3.808049 2.505395 3.087940 4.302036 16 17 18 19 20 16 H 0.000000 17 C 2.176609 0.000000 18 H 2.549043 1.072396 0.000000 19 Li 3.462504 2.364351 2.898098 0.000000 20 H 5.314670 4.238321 5.229526 4.053299 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6778233 1.9180051 1.5447889 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6080900835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000481 0.000166 -0.000063 Rot= 1.000000 0.000055 -0.000011 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106542245611 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.10D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.54D-03 Max=4.43D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.25D-04 Max=1.22D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.69D-04 Max=1.89D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.56D-05 Max=2.32D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.95D-06 Max=5.55D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.10D-06 Max=1.58D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.54D-07 Max=2.17D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 25 RMS=4.20D-08 Max=3.82D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=6.01D-09 Max=4.92D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001084390 0.000100764 0.000512928 2 6 0.001838256 0.014528932 0.000294387 3 6 0.002806002 -0.016080726 0.002528431 4 6 0.001582410 -0.000501012 -0.001376142 5 6 -0.000010740 0.000422963 -0.000695018 6 6 0.001579340 0.000359316 -0.000795732 7 1 0.000987311 -0.000077609 -0.000288787 8 1 0.000006840 0.000253876 -0.000175274 9 1 -0.000117177 0.002355771 0.000869450 10 1 0.000250818 -0.001928678 0.000493623 11 1 -0.000309381 -0.000082697 -0.000152822 12 1 -0.000420577 -0.000035215 -0.000031676 13 1 0.000119652 0.000063051 -0.000060103 14 1 0.000102798 0.000020689 -0.000061265 15 6 -0.001718303 0.000176519 0.000880660 16 1 -0.000146275 -0.000049935 0.000040341 17 6 -0.002191348 -0.001442677 0.000524221 18 1 0.001335117 0.000761759 -0.001089027 19 3 -0.004868676 0.001386307 -0.001215660 20 1 0.000258322 -0.000231398 -0.000202535 ------------------------------------------------------------------- Cartesian Forces: Max 0.016080726 RMS 0.003030490 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 = 0.000000277 at pt 17 Maximum DWI gradient std dev = 0.004914535 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 0.53595 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005226 -1.221253 -0.438697 2 6 0 0.025261 -1.099870 0.588634 3 6 0 -0.091143 1.095718 0.603657 4 6 0 1.476962 -1.115189 0.202330 5 6 0 1.273987 1.316595 -0.004350 6 6 0 1.773735 0.063730 -0.724690 7 1 0 -1.325584 -2.192337 -0.771355 8 1 0 1.997434 1.607645 0.780330 9 1 0 -0.117706 -1.754113 1.465160 10 1 0 -0.137686 1.563897 1.599069 11 1 0 1.728316 -2.069342 -0.301064 12 1 0 1.220173 2.166443 -0.713718 13 1 0 2.843839 0.135260 -0.972040 14 1 0 1.224199 -0.065108 -1.679048 15 6 0 -1.546733 -0.049078 -0.920953 16 1 0 -2.262042 -0.039131 -1.736812 17 6 0 -1.290966 1.121590 -0.173191 18 1 0 -1.936658 1.975455 -0.205545 19 3 0 -1.821767 -0.230436 1.688770 20 1 0 2.114859 -1.060948 1.104921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460152 0.000000 3 C 2.700075 2.198723 0.000000 4 C 2.565817 1.502299 2.740096 0.000000 5 C 3.438625 2.783928 1.510643 2.448977 0.000000 6 C 3.074996 2.477085 2.511430 1.528821 1.529153 7 H 1.075312 2.206317 3.771712 3.156354 4.433810 8 H 4.301704 3.355123 2.157646 2.831749 1.106259 9 H 2.167095 1.103074 2.977319 2.132118 3.677706 10 H 3.558395 2.853627 1.101000 3.425707 2.150565 11 H 2.865388 2.152170 3.761191 1.107697 3.429143 12 H 4.062576 3.713858 2.145106 3.416752 1.108306 13 H 4.115809 3.450454 3.466904 2.193427 2.190071 14 H 2.800977 2.765966 2.878956 2.169365 2.171681 15 C 1.378330 2.419541 2.398695 3.397217 3.265224 16 H 2.159190 3.429959 3.387991 4.347220 4.164483 17 C 2.375091 2.692158 1.429593 3.578494 2.577891 18 H 3.337794 3.733292 2.198788 4.622904 3.283720 19 Li 2.484869 2.318992 2.435408 3.724768 3.852746 20 H 3.484736 2.152787 3.125527 1.106583 2.755042 6 7 8 9 10 6 C 0.000000 7 H 3.833770 0.000000 8 H 2.167672 5.281102 0.000000 9 H 3.417243 2.579343 4.030413 0.000000 10 H 3.362125 4.597750 2.287134 3.320771 0.000000 11 H 2.175205 3.092346 3.842144 2.574240 4.504763 12 H 2.174386 5.048085 1.774421 4.680619 2.748786 13 H 1.100645 4.779338 2.440311 4.275562 4.188209 14 H 1.108778 3.442441 3.073197 3.813069 3.905693 15 C 3.328176 2.159825 4.266171 3.262330 3.307206 16 H 4.162027 2.538771 5.214500 4.218052 4.267398 17 C 3.288710 3.367657 3.458183 3.511467 2.160230 18 H 4.206094 4.250182 4.072385 4.473200 2.581146 19 Li 4.340387 3.185509 4.334754 2.296827 2.462479 20 H 2.174567 4.078861 2.690824 2.365291 3.493988 11 12 13 14 15 11 H 0.000000 12 H 4.286067 0.000000 13 H 2.560249 2.613183 0.000000 14 H 2.483934 2.431399 1.778551 0.000000 15 C 3.897649 3.550669 4.394737 2.872808 0.000000 16 H 4.701711 4.247011 5.165782 3.486816 1.085077 17 C 4.394822 2.773032 4.325231 3.162580 1.412456 18 H 5.459079 3.203170 5.179477 4.040560 2.182335 19 Li 4.465882 4.557452 5.383449 4.543945 2.630435 20 H 1.772870 3.811032 2.505213 3.087953 4.305265 16 17 18 19 20 16 H 0.000000 17 C 2.176046 0.000000 18 H 2.551315 1.071004 0.000000 19 Li 3.459053 2.361487 2.909911 0.000000 20 H 5.317595 4.242251 5.229900 4.065422 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6910881 1.9148809 1.5473492 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7193827208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000494 0.000168 -0.000077 Rot= 1.000000 0.000054 -0.000009 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104905989629 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.15D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.55D-03 Max=4.53D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.46D-04 Max=1.27D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.66D-04 Max=1.91D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.49D-05 Max=2.09D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.74D-06 Max=5.05D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.01D-06 Max=1.50D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.30D-07 Max=2.38D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 21 RMS=3.87D-08 Max=3.65D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=5.56D-09 Max=4.40D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336986 0.000154587 0.000731100 2 6 0.002338697 0.019442485 0.000319652 3 6 0.003742877 -0.021393546 0.003230169 4 6 0.002048632 -0.000672479 -0.001787762 5 6 -0.000027024 0.000565901 -0.000902993 6 6 0.002093096 0.000484473 -0.001038462 7 1 0.001336592 -0.000099843 -0.000409474 8 1 0.000002942 0.000337730 -0.000225763 9 1 -0.000137618 0.003114966 0.001125784 10 1 0.000340845 -0.002539237 0.000635103 11 1 -0.000419534 -0.000111970 -0.000197377 12 1 -0.000559135 -0.000041935 -0.000035164 13 1 0.000158028 0.000082907 -0.000077275 14 1 0.000139305 0.000027895 -0.000079863 15 6 -0.002440627 0.000173841 0.001196166 16 1 -0.000191556 -0.000064642 0.000047816 17 6 -0.002744534 -0.001939375 0.000761046 18 1 0.001793844 0.001008900 -0.001446031 19 3 -0.006474186 0.001778608 -0.001581985 20 1 0.000336342 -0.000309265 -0.000264688 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393546 RMS 0.004035146 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 = 0.000000643 at pt 18 Maximum DWI gradient std dev = 0.003440997 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 0.71460 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006209 -1.221107 -0.438144 2 6 0 0.027004 -1.085146 0.588840 3 6 0 -0.088304 1.079575 0.606048 4 6 0 1.478487 -1.115689 0.200990 5 6 0 1.273963 1.317015 -0.005027 6 6 0 1.775317 0.064097 -0.725467 7 1 0 -1.313514 -2.193336 -0.775149 8 1 0 1.997443 1.610678 0.778347 9 1 0 -0.118946 -1.726444 1.475492 10 1 0 -0.134608 1.541247 1.604820 11 1 0 1.724512 -2.070383 -0.302831 12 1 0 1.215147 2.166108 -0.714028 13 1 0 2.845261 0.136005 -0.972719 14 1 0 1.225465 -0.064856 -1.679767 15 6 0 -1.548616 -0.048973 -0.920031 16 1 0 -2.263796 -0.039706 -1.736443 17 6 0 -1.292962 1.120076 -0.172609 18 1 0 -1.920841 1.984972 -0.218512 19 3 0 -1.830129 -0.228180 1.686752 20 1 0 2.117854 -1.063732 1.102577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463117 0.000000 3 C 2.688126 2.167858 0.000000 4 C 2.567745 1.502718 2.727286 0.000000 5 C 3.439308 2.770913 1.511808 2.449964 0.000000 6 C 3.077530 2.470781 2.505436 1.529159 1.529769 7 H 1.073889 2.210326 3.757764 3.147926 4.428396 8 H 4.303578 3.344549 2.159190 2.834737 1.106045 9 H 2.169009 1.103955 2.937790 2.132877 3.659887 10 H 3.544572 2.820687 1.101286 3.410590 2.150805 11 H 2.862938 2.155759 3.746277 1.107160 3.430181 12 H 4.060019 3.698621 2.149916 3.417133 1.107746 13 H 4.118415 3.445613 3.462460 2.193719 2.190933 14 H 2.803375 2.761137 2.874136 2.169221 2.171790 15 C 1.378521 2.415145 2.394796 3.399695 3.266514 16 H 2.159355 3.427485 3.387155 4.349261 4.165842 17 C 2.373579 2.680507 1.434972 3.580384 2.579917 18 H 3.341217 3.724452 2.204049 4.620120 3.270859 19 Li 2.485947 2.321367 2.431481 3.733912 3.858125 20 H 3.486883 2.153146 3.115676 1.106503 2.758060 6 7 8 9 10 6 C 0.000000 7 H 3.826140 0.000000 8 H 2.168573 5.276960 0.000000 9 H 3.411523 2.590438 4.012667 0.000000 10 H 3.355596 4.582705 2.287689 3.270287 0.000000 11 H 2.176513 3.076979 3.846250 2.584388 4.487686 12 H 2.175401 5.040100 1.774169 4.661090 2.754877 13 H 1.100493 4.770773 2.441247 4.271881 4.183065 14 H 1.108897 3.434410 3.073383 3.811033 3.901010 15 C 3.331542 2.162072 4.267724 3.255210 3.301983 16 H 4.165006 2.542685 5.215946 4.214498 4.265781 17 C 3.291668 3.367815 3.460025 3.492452 2.162966 18 H 4.196230 4.258750 4.060391 4.459942 2.590764 19 Li 4.347812 3.192129 4.342454 2.284201 2.452014 20 H 2.175104 4.071381 2.696682 2.362525 3.480194 11 12 13 14 15 11 H 0.000000 12 H 4.286769 0.000000 13 H 2.563782 2.616393 0.000000 14 H 2.483373 2.431040 1.778764 0.000000 15 C 3.896203 3.547873 4.398085 2.876278 0.000000 16 H 4.699520 4.244289 5.168812 3.489812 1.085402 17 C 4.393305 2.770907 4.328217 3.165132 1.410913 18 H 5.453587 3.180057 5.167517 4.029429 2.183486 19 Li 4.470752 4.557419 5.391168 4.549371 2.628057 20 H 1.772917 3.814027 2.505063 3.087969 4.308559 16 17 18 19 20 16 H 0.000000 17 C 2.175590 0.000000 18 H 2.553635 1.069759 0.000000 19 Li 3.455699 2.358721 2.921695 0.000000 20 H 5.320481 4.246031 5.229812 4.077497 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7043723 1.9118171 1.5498832 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.8323799102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000505 0.000168 -0.000089 Rot= 1.000000 0.000052 -0.000008 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102820708182 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.20D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.54D-03 Max=4.53D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.54D-04 Max=1.28D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.60D-04 Max=1.91D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.42D-05 Max=2.04D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.36D-06 Max=4.44D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=9.00D-07 Max=1.34D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.03D-07 Max=2.15D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 20 RMS=3.46D-08 Max=3.40D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=5.05D-09 Max=3.85D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001484150 0.000232750 0.000976846 2 6 0.002739547 0.024108775 0.000330936 3 6 0.004598349 -0.026374050 0.003812470 4 6 0.002449556 -0.000821180 -0.002163189 5 6 -0.000064741 0.000666954 -0.001085915 6 6 0.002602224 0.000609159 -0.001272645 7 1 0.001673751 -0.000111500 -0.000525330 8 1 -0.000007044 0.000416279 -0.000270267 9 1 -0.000141486 0.003816439 0.001335275 10 1 0.000429735 -0.003096668 0.000750881 11 1 -0.000532677 -0.000138652 -0.000236793 12 1 -0.000695706 -0.000048735 -0.000032447 13 1 0.000196233 0.000102140 -0.000092396 14 1 0.000178726 0.000035335 -0.000098894 15 6 -0.003214618 0.000127478 0.001485076 16 1 -0.000233763 -0.000077367 0.000052404 17 6 -0.003128143 -0.002392751 0.001025961 18 1 0.002238691 0.001212213 -0.001762203 19 3 -0.008010950 0.002118436 -0.001906174 20 1 0.000406465 -0.000385055 -0.000323594 ------------------------------------------------------------------- Cartesian Forces: Max 0.026374050 RMS 0.004979200 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 = 0.000000935 at pt 14 Maximum DWI gradient std dev = 0.002657100 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 0.89325 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007078 -1.220935 -0.437535 2 6 0 0.028654 -1.070328 0.589018 3 6 0 -0.085484 1.063419 0.608335 4 6 0 1.479965 -1.116182 0.199671 5 6 0 1.273915 1.317406 -0.005686 6 6 0 1.776922 0.064474 -0.726246 7 1 0 -1.301248 -2.194202 -0.779054 8 1 0 1.997361 1.613711 0.776414 9 1 0 -0.119943 -1.698873 1.485316 10 1 0 -0.131454 1.518818 1.610288 11 1 0 1.720570 -2.071418 -0.304551 12 1 0 1.210045 2.165778 -0.714247 13 1 0 2.846705 0.136753 -0.973379 14 1 0 1.226797 -0.064594 -1.680500 15 6 0 -1.550635 -0.048922 -0.919110 16 1 0 -2.265530 -0.040264 -1.736108 17 6 0 -1.294791 1.118574 -0.171966 18 1 0 -1.904716 1.994079 -0.231280 19 3 0 -1.838545 -0.225997 1.684779 20 1 0 2.120795 -1.066554 1.100236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466027 0.000000 3 C 2.676089 2.136885 0.000000 4 C 2.569511 1.503329 2.714461 0.000000 5 C 3.439855 2.757829 1.513108 2.450914 0.000000 6 C 3.079982 2.464576 2.499511 1.529527 1.530380 7 H 1.072576 2.214352 3.743665 3.139295 4.422777 8 H 4.305293 3.333915 2.160859 2.837719 1.105826 9 H 2.170896 1.104763 2.898369 2.133569 3.641960 10 H 3.530799 2.787885 1.101549 3.395546 2.151046 11 H 2.860257 2.159451 3.731272 1.106619 3.431173 12 H 4.057342 3.683281 2.154718 3.417508 1.107191 13 H 4.120933 3.440863 3.458072 2.194054 2.191812 14 H 2.805759 2.756403 2.869365 2.169095 2.171899 15 C 1.378762 2.410783 2.391038 3.402242 3.267917 16 H 2.159625 3.424985 3.386315 4.351272 4.167169 17 C 2.372047 2.668687 1.440256 3.582111 2.581750 18 H 3.344341 3.715023 2.209228 4.616872 3.257679 19 Li 2.487057 2.323794 2.427870 3.743058 3.863570 20 H 3.488862 2.153697 3.105868 1.106411 2.761075 6 7 8 9 10 6 C 0.000000 7 H 3.818316 0.000000 8 H 2.169497 5.272618 0.000000 9 H 3.405657 2.601577 3.994838 0.000000 10 H 3.349090 4.567701 2.288275 3.220138 0.000000 11 H 2.177851 3.061309 3.850360 2.594206 4.470614 12 H 2.176459 5.031919 1.773897 4.641387 2.760731 13 H 1.100334 4.761998 2.442246 4.267986 4.177902 14 H 1.109007 3.426200 3.073581 3.808801 3.896321 15 C 3.335070 2.164263 4.269359 3.248151 3.296929 16 H 4.167999 2.546614 5.217340 4.210951 4.264198 17 C 3.294507 3.367949 3.461626 3.473451 2.165636 18 H 4.186028 4.266841 4.048003 4.446349 2.600327 19 Li 4.355344 3.198905 4.350153 2.272168 2.442149 20 H 2.175663 4.063705 2.702576 2.359877 3.466543 11 12 13 14 15 11 H 0.000000 12 H 4.287459 0.000000 13 H 2.567397 2.619685 0.000000 14 H 2.482818 2.430737 1.778950 0.000000 15 C 3.894734 3.545168 4.401593 2.879946 0.000000 16 H 4.697227 4.241514 5.171851 3.492854 1.085650 17 C 4.391586 2.768557 4.331077 3.167644 1.409513 18 H 5.447599 3.156655 5.155228 4.018052 2.184569 19 Li 4.475524 4.557391 5.398978 4.554939 2.625735 20 H 1.772952 3.817038 2.504949 3.087984 4.311929 16 17 18 19 20 16 H 0.000000 17 C 2.175265 0.000000 18 H 2.556022 1.068661 0.000000 19 Li 3.452431 2.356064 2.933325 0.000000 20 H 5.323341 4.249648 5.229258 4.089572 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7177004 1.9088066 1.5523950 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.9474114814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000515 0.000167 -0.000098 Rot= 1.000000 0.000050 -0.000007 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100322638105 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.23D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.52D-03 Max=4.46D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.51D-04 Max=1.26D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.54D-04 Max=1.99D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.35D-05 Max=1.98D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.97D-06 Max=4.05D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=7.79D-07 Max=1.14D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=1.75D-07 Max=1.54D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 18 RMS=3.01D-08 Max=3.05D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=4.51D-09 Max=3.34D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001520532 0.000347799 0.001240893 2 6 0.003039894 0.028399811 0.000340960 3 6 0.005338073 -0.030887882 0.004261769 4 6 0.002774119 -0.000930907 -0.002501286 5 6 -0.000126284 0.000704302 -0.001240180 6 6 0.003108856 0.000730792 -0.001499988 7 1 0.001985759 -0.000112646 -0.000626162 8 1 -0.000023553 0.000487426 -0.000307939 9 1 -0.000128938 0.004435539 0.001493122 10 1 0.000514495 -0.003583221 0.000838930 11 1 -0.000648396 -0.000161900 -0.000270610 12 1 -0.000830010 -0.000056704 -0.000023312 13 1 0.000234613 0.000120806 -0.000105029 14 1 0.000221760 0.000043102 -0.000118712 15 6 -0.004012890 0.000034114 0.001732245 16 1 -0.000273710 -0.000088065 0.000055251 17 6 -0.003317356 -0.002791587 0.001311185 18 1 0.002650398 0.001363916 -0.002019904 19 3 -0.009453649 0.002402982 -0.002182593 20 1 0.000467352 -0.000457679 -0.000378639 ------------------------------------------------------------------- Cartesian Forces: Max 0.030887882 RMS 0.005837860 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 = 0.000001141 at pt 14 Maximum DWI gradient std dev = 0.002161700 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.07189 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007825 -1.220720 -0.436869 2 6 0 0.030214 -1.055410 0.589180 3 6 0 -0.082694 1.047247 0.610517 4 6 0 1.481393 -1.116655 0.198364 5 6 0 1.273836 1.317748 -0.006329 6 6 0 1.778571 0.064860 -0.727035 7 1 0 -1.288822 -2.194931 -0.782988 8 1 0 1.997173 1.616747 0.774527 9 1 0 -0.120687 -1.671467 1.494624 10 1 0 -0.128224 1.496642 1.615472 11 1 0 1.716452 -2.072444 -0.306234 12 1 0 1.204820 2.165437 -0.714365 13 1 0 2.848191 0.137512 -0.974020 14 1 0 1.228222 -0.064320 -1.681259 15 6 0 -1.552790 -0.048934 -0.918199 16 1 0 -2.267267 -0.040807 -1.735799 17 6 0 -1.296432 1.117084 -0.171261 18 1 0 -1.888351 2.002729 -0.243728 19 3 0 -1.847051 -0.223877 1.682846 20 1 0 2.123687 -1.069427 1.097885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468887 0.000000 3 C 2.663938 2.105794 0.000000 4 C 2.571100 1.504130 2.701612 0.000000 5 C 3.440228 2.744650 1.514544 2.451795 0.000000 6 C 3.082356 2.458491 2.493679 1.529920 1.530981 7 H 1.071374 2.218380 3.729386 3.130466 4.416936 8 H 4.306822 3.323207 2.162655 2.840683 1.105601 9 H 2.172752 1.105498 2.859108 2.134190 3.623943 10 H 3.517081 2.755239 1.101800 3.380589 2.151282 11 H 2.857304 2.163221 3.716158 1.106076 3.432092 12 H 4.054487 3.667803 2.159479 3.417849 1.106641 13 H 4.123371 3.436226 3.453760 2.194438 2.192710 14 H 2.808144 2.751795 2.864667 2.168983 2.172000 15 C 1.379039 2.406468 2.387419 3.404850 3.269425 16 H 2.160002 3.422479 3.385471 4.353261 4.168470 17 C 2.370479 2.656688 1.445412 3.583646 2.583360 18 H 3.347126 3.704975 2.214290 4.613152 3.244223 19 Li 2.488209 2.326301 2.424583 3.752236 3.869090 20 H 3.490663 2.154438 3.096119 1.106304 2.764080 6 7 8 9 10 6 C 0.000000 7 H 3.810339 0.000000 8 H 2.170444 5.268064 0.000000 9 H 3.399674 2.612674 3.976961 0.000000 10 H 3.342634 4.552725 2.288870 3.170422 0.000000 11 H 2.179221 3.045319 3.854475 2.603642 4.453555 12 H 2.177561 5.023521 1.773608 4.621519 2.766303 13 H 1.100167 4.753068 2.443314 4.263901 4.172738 14 H 1.109105 3.417880 3.073785 3.806404 3.891655 15 C 3.338781 2.166394 4.271072 3.241180 3.292063 16 H 4.171039 2.550579 5.218684 4.207432 4.262659 17 C 3.297226 3.368042 3.462949 3.454499 2.168222 18 H 4.175552 4.274410 4.035235 4.432405 2.609750 19 Li 4.363030 3.205777 4.357866 2.260813 2.432918 20 H 2.176246 4.055817 2.708523 2.357344 3.453072 11 12 13 14 15 11 H 0.000000 12 H 4.288120 0.000000 13 H 2.571124 2.623084 0.000000 14 H 2.482262 2.430483 1.779107 0.000000 15 C 3.893204 3.542513 4.405282 2.883838 0.000000 16 H 4.694808 4.238658 5.174940 3.495993 1.085823 17 C 4.389621 2.765911 4.333807 3.170124 1.408273 18 H 5.441098 3.132998 5.142683 4.006521 2.185596 19 Li 4.480200 4.557341 5.406925 4.560697 2.623477 20 H 1.772973 3.820067 2.504875 3.087999 4.315377 16 17 18 19 20 16 H 0.000000 17 C 2.175088 0.000000 18 H 2.558493 1.067702 0.000000 19 Li 3.449236 2.353523 2.944685 0.000000 20 H 5.326189 4.253090 5.228242 4.101694 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7310973 1.9058418 1.5548871 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.0647686567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000522 0.000164 -0.000104 Rot= 1.000000 0.000048 -0.000008 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.974580632029E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.26D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.48D-03 Max=4.33D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.39D-04 Max=1.23D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.46D-04 Max=1.99D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.26D-05 Max=1.91D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.72D-06 Max=3.70D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.61D-07 Max=9.56D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 59 RMS=1.47D-07 Max=1.83D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 17 RMS=2.57D-08 Max=2.62D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.96D-09 Max=3.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001452274 0.000507005 0.001514441 2 6 0.003249552 0.032221782 0.000357916 3 6 0.005944737 -0.034841640 0.004575177 4 6 0.003017345 -0.000990103 -0.002802480 5 6 -0.000211642 0.000664927 -0.001364057 6 6 0.003613778 0.000846776 -0.001721658 7 1 0.002262296 -0.000104071 -0.000703427 8 1 -0.000046457 0.000549656 -0.000338392 9 1 -0.000101610 0.004954604 0.001598820 10 1 0.000592518 -0.003986653 0.000899082 11 1 -0.000766013 -0.000181064 -0.000298832 12 1 -0.000961391 -0.000066875 -0.000008246 13 1 0.000273422 0.000138960 -0.000114709 14 1 0.000268742 0.000051244 -0.000139617 15 6 -0.004805371 -0.000101828 0.001929164 16 1 -0.000312387 -0.000096943 0.000057634 17 6 -0.003311471 -0.003134684 0.001607664 18 1 0.003014048 0.001461512 -0.002208091 19 3 -0.010786124 0.002633654 -0.002410978 20 1 0.000518300 -0.000526261 -0.000429414 ------------------------------------------------------------------- Cartesian Forces: Max 0.034841640 RMS 0.006594322 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 = 0.000001266 at pt 19 Maximum DWI gradient std dev = 0.001814436 at pt 16 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 = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.25054 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008446 -1.220447 -0.436145 2 6 0 0.031693 -1.040389 0.589337 3 6 0 -0.079942 1.031057 0.612594 4 6 0 1.482770 -1.117095 0.197061 5 6 0 1.273722 1.318021 -0.006956 6 6 0 1.780279 0.065259 -0.727843 7 1 0 -1.276273 -2.195518 -0.786868 8 1 0 1.996867 1.619785 0.772686 9 1 0 -0.121175 -1.644297 1.503410 10 1 0 -0.124923 1.474757 1.620375 11 1 0 1.712118 -2.073458 -0.307885 12 1 0 1.199428 2.165069 -0.714379 13 1 0 2.849736 0.138291 -0.974641 14 1 0 1.229764 -0.064029 -1.682057 15 6 0 -1.555078 -0.049011 -0.917303 16 1 0 -2.269030 -0.041338 -1.735502 17 6 0 -1.297867 1.115603 -0.170492 18 1 0 -1.871815 2.010881 -0.255749 19 3 0 -1.855680 -0.221811 1.680949 20 1 0 2.126536 -1.072365 1.095509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471708 0.000000 3 C 2.651649 2.074583 0.000000 4 C 2.572506 1.505120 2.688735 0.000000 5 C 3.440395 2.731355 1.516113 2.452573 0.000000 6 C 3.084658 2.452545 2.487963 1.530334 1.531565 7 H 1.070281 2.222396 3.714901 3.121447 4.410861 8 H 4.308143 3.312409 2.164571 2.843616 1.105370 9 H 2.174574 1.106166 2.820066 2.134743 3.605867 10 H 3.503428 2.722779 1.102050 3.365738 2.151507 11 H 2.854041 2.167041 3.700916 1.105532 3.432912 12 H 4.051400 3.652156 2.164169 3.418129 1.106100 13 H 4.125738 3.431716 3.449544 2.194875 2.193626 14 H 2.810549 2.747342 2.860064 2.168881 2.172086 15 C 1.379341 2.402216 2.383938 3.407511 3.271027 16 H 2.160486 3.419987 3.384626 4.355233 4.169751 17 C 2.368853 2.644499 1.450418 3.584965 2.584722 18 H 3.349541 3.694288 2.219207 4.608959 3.230535 19 Li 2.489410 2.328919 2.421633 3.761476 3.874696 20 H 3.492278 2.155365 3.086445 1.106185 2.767069 6 7 8 9 10 6 C 0.000000 7 H 3.802251 0.000000 8 H 2.171417 5.263288 0.000000 9 H 3.393612 2.623638 3.959077 0.000000 10 H 3.336256 4.537768 2.289455 3.121248 0.000000 11 H 2.180624 3.028995 3.858596 2.612649 4.436523 12 H 2.178709 5.014885 1.773303 4.601505 2.771554 13 H 1.099991 4.744036 2.444455 4.259656 4.167594 14 H 1.109192 3.409521 3.073994 3.803878 3.887042 15 C 3.342688 2.168464 4.272852 3.234327 3.287403 16 H 4.174164 2.554596 5.219982 4.203964 4.261179 17 C 3.299825 3.368072 3.463966 3.435637 2.170713 18 H 4.164866 4.281419 4.022106 4.418111 2.618950 19 Li 4.370914 3.212686 4.365609 2.250221 2.424362 20 H 2.176855 4.047707 2.714536 2.354930 3.439823 11 12 13 14 15 11 H 0.000000 12 H 4.288730 0.000000 13 H 2.574990 2.626610 0.000000 14 H 2.481697 2.430267 1.779236 0.000000 15 C 3.891574 3.539864 4.409167 2.887978 0.000000 16 H 4.692243 4.235697 5.178121 3.499275 1.085926 17 C 4.387368 2.762911 4.336404 3.172582 1.407199 18 H 5.434070 3.109124 5.129955 3.994921 2.186580 19 Li 4.484779 4.557245 5.415050 4.566691 2.621285 20 H 1.772976 3.823115 2.504841 3.088011 4.318906 16 17 18 19 20 16 H 0.000000 17 C 2.175069 0.000000 18 H 2.561065 1.066868 0.000000 19 Li 3.446094 2.351099 2.955668 0.000000 20 H 5.329038 4.256348 5.226769 4.113907 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7445878 1.9029147 1.5573602 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1846963721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000528 0.000159 -0.000107 Rot= 1.000000 0.000045 -0.000009 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942794985442E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.28D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.44D-03 Max=4.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=8.20D-04 Max=1.19D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.39D-04 Max=1.94D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.17D-05 Max=1.83D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.49D-06 Max=3.33D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.74D-07 Max=7.90D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 58 RMS=1.22D-07 Max=1.60D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 15 RMS=2.15D-08 Max=2.12D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.91D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001293303 0.000712194 0.001790320 2 6 0.003384723 0.035511663 0.000385686 3 6 0.006415642 -0.038178196 0.004758866 4 6 0.003179789 -0.000992249 -0.003068327 5 6 -0.000318521 0.000544584 -0.001457639 6 6 0.004116289 0.000954833 -0.001938190 7 1 0.002496244 -0.000087129 -0.000751088 8 1 -0.000075071 0.000602045 -0.000361676 9 1 -0.000062142 0.005363184 0.001655335 10 1 0.000661812 -0.004300340 0.000932804 11 1 -0.000884543 -0.000195625 -0.000321838 12 1 -0.001088759 -0.000080095 0.000011658 13 1 0.000312882 0.000156628 -0.000120988 14 1 0.000319646 0.000059719 -0.000161868 15 6 -0.005563743 -0.000270485 0.002073416 16 1 -0.000350652 -0.000104356 0.000060818 17 6 -0.003128883 -0.003428042 0.001906438 18 1 0.003319680 0.001507033 -0.002322420 19 3 -0.012000254 0.002814778 -0.002595600 20 1 0.000559165 -0.000590143 -0.000475709 ------------------------------------------------------------------- Cartesian Forces: Max 0.038178196 RMS 0.007238751 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 = 0.000001323 at pt 19 Maximum DWI gradient std dev = 0.001555320 at pt 16 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 = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.42919 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008938 -1.220102 -0.435362 2 6 0 0.033103 -1.025268 0.589498 3 6 0 -0.077233 1.014850 0.614565 4 6 0 1.484093 -1.117491 0.195755 5 6 0 1.273569 1.318208 -0.007569 6 6 0 1.782064 0.065670 -0.728678 7 1 0 -1.263640 -2.195962 -0.790613 8 1 0 1.996433 1.622826 0.770885 9 1 0 -0.121404 -1.617438 1.511677 10 1 0 -0.121556 1.453205 1.625000 11 1 0 1.707534 -2.074456 -0.309513 12 1 0 1.193834 2.164656 -0.714285 13 1 0 2.851358 0.139096 -0.975236 14 1 0 1.231448 -0.063718 -1.682907 15 6 0 -1.557495 -0.049157 -0.916428 16 1 0 -2.270843 -0.041863 -1.735206 17 6 0 -1.299088 1.114123 -0.169659 18 1 0 -1.855169 2.018509 -0.267246 19 3 0 -1.864468 -0.219790 1.679078 20 1 0 2.129347 -1.075381 1.093097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474498 0.000000 3 C 2.639210 2.043253 0.000000 4 C 2.573721 1.506291 2.675821 0.000000 5 C 3.440329 2.717927 1.517809 2.453221 0.000000 6 C 3.086897 2.446753 2.482384 1.530762 1.532129 7 H 1.069290 2.226381 3.700189 3.112244 4.404541 8 H 4.309237 3.301510 2.166601 2.846508 1.105131 9 H 2.176362 1.106777 2.781313 2.135233 3.587768 10 H 3.489858 2.690541 1.102315 3.351020 2.151715 11 H 2.850434 2.170884 3.685529 1.104990 3.433609 12 H 4.048035 3.636312 2.168758 3.418321 1.105568 13 H 4.128046 3.427346 3.445440 2.195369 2.194562 14 H 2.812992 2.743070 2.855579 2.168787 2.172154 15 C 1.379656 2.398041 2.380593 3.410212 3.272711 16 H 2.161076 3.417528 3.383784 4.357194 4.171017 17 C 2.367148 2.632118 1.455264 3.586046 2.585824 18 H 3.351562 3.682955 2.223956 4.604296 3.216653 19 Li 2.490665 2.331685 2.419036 3.770806 3.880399 20 H 3.493703 2.156470 3.076858 1.106051 2.770035 6 7 8 9 10 6 C 0.000000 7 H 3.794091 0.000000 8 H 2.172414 5.258279 0.000000 9 H 3.387512 2.634376 3.941233 0.000000 10 H 3.329989 4.522827 2.290013 3.072734 0.000000 11 H 2.182061 3.012324 3.862722 2.621186 4.419537 12 H 2.179901 5.005996 1.772985 4.581376 2.776449 13 H 1.099805 4.734954 2.445668 4.255287 4.162491 14 H 1.109266 3.401194 3.074204 3.801266 3.882515 15 C 3.346803 2.170473 4.274688 3.227624 3.282966 16 H 4.177406 2.558683 5.221239 4.200569 4.259772 17 C 3.302311 3.368012 3.464659 3.416908 2.173099 18 H 4.154030 4.287842 4.008631 4.403479 2.627847 19 Li 4.379039 3.219569 4.373398 2.240472 2.416523 20 H 2.177492 4.039360 2.720627 2.352640 3.426841 11 12 13 14 15 11 H 0.000000 12 H 4.289266 0.000000 13 H 2.579018 2.630280 0.000000 14 H 2.481116 2.430081 1.779337 0.000000 15 C 3.889806 3.537180 4.413262 2.892388 0.000000 16 H 4.689512 4.232611 5.181433 3.502750 1.085964 17 C 4.384789 2.759511 4.338875 3.175034 1.406293 18 H 5.426509 3.085064 5.117112 3.983336 2.187530 19 Li 4.489263 4.557081 5.423394 4.572964 2.619160 20 H 1.772962 3.826181 2.504847 3.088023 4.322514 16 17 18 19 20 16 H 0.000000 17 C 2.175213 0.000000 18 H 2.563752 1.066144 0.000000 19 Li 3.442983 2.348789 2.966184 0.000000 20 H 5.331898 4.259419 5.224850 4.126254 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7581955 1.9000166 1.5598127 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.3073765582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000532 0.000153 -0.000108 Rot= 1.000000 0.000042 -0.000011 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908424693934E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.29D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.39D-03 Max=3.93D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.98D-04 Max=1.14D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.31D-04 Max=1.84D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.07D-05 Max=1.74D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.28D-06 Max=3.00D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.37D-07 Max=6.53D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-07 Max=1.37D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=1.91D-08 Max=1.82D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.58D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061813 0.000960504 0.002062999 2 6 0.003463995 0.038230203 0.000425099 3 6 0.006758544 -0.040867694 0.004825615 4 6 0.003266267 -0.000935667 -0.003301147 5 6 -0.000442757 0.000346635 -0.001522783 6 6 0.004614371 0.001053140 -0.002149455 7 1 0.002683617 -0.000063554 -0.000766082 8 1 -0.000108308 0.000644177 -0.000378193 9 1 -0.000013678 0.005657178 0.001668034 10 1 0.000720988 -0.004522648 0.000942810 11 1 -0.001002609 -0.000205224 -0.000340338 12 1 -0.001210603 -0.000096952 0.000034913 13 1 0.000352899 0.000173799 -0.000123411 14 1 0.000374235 0.000068429 -0.000185615 15 6 -0.006264205 -0.000459700 0.002167718 16 1 -0.000389114 -0.000110694 0.000065884 17 6 -0.002800402 -0.003681270 0.002199777 18 1 0.003562097 0.001505819 -0.002364401 19 3 -0.013093770 0.002952346 -0.002743937 20 1 0.000590247 -0.000648829 -0.000517488 ------------------------------------------------------------------- Cartesian Forces: Max 0.040867694 RMS 0.007766481 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 = 0.000001336 at pt 19 Maximum DWI gradient std dev = 0.001354796 at pt 16 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 = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.60784 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009300 -1.219673 -0.434517 2 6 0 0.034455 -1.010049 0.589667 3 6 0 -0.074565 0.998629 0.616433 4 6 0 1.485363 -1.117833 0.194437 5 6 0 1.273374 1.318295 -0.008168 6 6 0 1.783942 0.066094 -0.729548 7 1 0 -1.250957 -2.196262 -0.794145 8 1 0 1.995862 1.625868 0.769124 9 1 0 -0.121378 -1.590967 1.519433 10 1 0 -0.118128 1.432031 1.629355 11 1 0 1.702665 -2.075432 -0.311128 12 1 0 1.188006 2.164181 -0.714085 13 1 0 2.853076 0.139934 -0.975801 14 1 0 1.233298 -0.063384 -1.683822 15 6 0 -1.560035 -0.049370 -0.915574 16 1 0 -2.272732 -0.042386 -1.734895 17 6 0 -1.300090 1.112636 -0.168759 18 1 0 -1.838467 2.025600 -0.278142 19 3 0 -1.873451 -0.217803 1.677223 20 1 0 2.132124 -1.078487 1.090638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477267 0.000000 3 C 2.626612 2.011813 0.000000 4 C 2.574743 1.507634 2.662869 0.000000 5 C 3.440008 2.704351 1.519622 2.453713 0.000000 6 C 3.089083 2.441130 2.476961 1.531202 1.532670 7 H 1.068390 2.230318 3.685235 3.102862 4.397967 8 H 4.310087 3.290499 2.168735 2.849346 1.104886 9 H 2.178115 1.107345 2.742920 2.135670 3.569692 10 H 3.476390 2.658568 1.102608 3.336462 2.151904 11 H 2.846454 2.174718 3.669982 1.104450 3.434160 12 H 4.044351 3.620247 2.173218 3.418399 1.105047 13 H 4.130311 3.423124 3.441460 2.195922 2.195520 14 H 2.815496 2.739006 2.851237 2.168700 2.172202 15 C 1.379976 2.393962 2.377387 3.412944 3.274462 16 H 2.161770 3.415124 3.382956 4.359150 4.172278 17 C 2.365344 2.619545 1.459944 3.586873 2.586659 18 H 3.353173 3.670980 2.228516 4.599169 3.202612 19 Li 2.491976 2.334639 2.416811 3.780257 3.886212 20 H 3.494936 2.157747 3.067371 1.105904 2.772975 6 7 8 9 10 6 C 0.000000 7 H 3.785899 0.000000 8 H 2.173436 5.253029 0.000000 9 H 3.381420 2.644801 3.923480 0.000000 10 H 3.323864 4.507899 2.290529 3.024997 0.000000 11 H 2.183532 2.995294 3.866850 2.629218 4.402619 12 H 2.181135 4.996840 1.772659 4.561165 2.780960 13 H 1.099609 4.725875 2.446953 4.250833 4.157451 14 H 1.109330 3.392966 3.074414 3.798618 3.878113 15 C 3.351137 2.172422 4.276568 3.221104 3.278766 16 H 4.180800 2.562853 5.222459 4.197270 4.258451 17 C 3.304692 3.367837 3.465016 3.398356 2.175376 18 H 4.143100 4.293663 3.994826 4.388534 2.636369 19 Li 4.387444 3.226369 4.381250 2.231645 2.409441 20 H 2.178158 4.030764 2.726807 2.350483 3.414169 11 12 13 14 15 11 H 0.000000 12 H 4.289704 0.000000 13 H 2.583230 2.634108 0.000000 14 H 2.480510 2.429915 1.779413 0.000000 15 C 3.887865 3.534421 4.417580 2.897087 0.000000 16 H 4.686595 4.229385 5.184917 3.506465 1.085943 17 C 4.381847 2.755676 4.341227 3.177499 1.405547 18 H 5.418410 3.060848 5.104218 3.971843 2.188457 19 Li 4.493655 4.556832 5.431995 4.579559 2.617096 20 H 1.772929 3.829266 2.504893 3.088034 4.326200 16 17 18 19 20 16 H 0.000000 17 C 2.175521 0.000000 18 H 2.566570 1.065513 0.000000 19 Li 3.439876 2.346585 2.976161 0.000000 20 H 5.334782 4.262300 5.222501 4.138780 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7719418 1.8971377 1.5622405 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4329204475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000534 0.000146 -0.000105 Rot= 1.000000 0.000039 -0.000014 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872031933767E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.34D-03 Max=3.43D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.73D-04 Max=1.09D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.23D-04 Max=1.64D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.97D-05 Max=1.60D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.09D-06 Max=2.89D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.97D-07 Max=5.70D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 55 RMS=9.85D-08 Max=1.12D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.45D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=2.53D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777350 0.001245359 0.002328198 2 6 0.003505329 0.040353267 0.000475495 3 6 0.006987092 -0.042897309 0.004792447 4 6 0.003284409 -0.000823094 -0.003503787 5 6 -0.000578951 0.000080420 -0.001562828 6 6 0.005104607 0.001140428 -0.002354608 7 1 0.002823172 -0.000035278 -0.000748246 8 1 -0.000144811 0.000676008 -0.000388600 9 1 0.000040534 0.005837482 0.001643540 10 1 0.000769194 -0.004655756 0.000932582 11 1 -0.001118411 -0.000209609 -0.000355250 12 1 -0.001325049 -0.000117729 0.000059813 13 1 0.000393470 0.000190454 -0.000121621 14 1 0.000432098 0.000077249 -0.000210901 15 6 -0.006888874 -0.000657513 0.002218448 16 1 -0.000428030 -0.000116324 0.000073681 17 6 -0.002362814 -0.003904329 0.002481744 18 1 0.003740071 0.001465184 -0.002340003 19 3 -0.014067819 0.003053007 -0.002865280 20 1 0.000612133 -0.000701918 -0.000554824 ------------------------------------------------------------------- Cartesian Forces: Max 0.042897309 RMS 0.008175982 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 = 0.000001323 at pt 19 Maximum DWI gradient std dev = 0.001210845 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.78650 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009535 -1.219149 -0.433607 2 6 0 0.035764 -0.994744 0.589852 3 6 0 -0.071937 0.982406 0.618200 4 6 0 1.486580 -1.118110 0.193100 5 6 0 1.273134 1.318268 -0.008754 6 6 0 1.785926 0.066531 -0.730458 7 1 0 -1.238253 -2.196418 -0.797392 8 1 0 1.995147 1.628911 0.767397 9 1 0 -0.121101 -1.564956 1.526690 10 1 0 -0.114643 1.411274 1.633447 11 1 0 1.697482 -2.076378 -0.312740 12 1 0 1.181917 2.163624 -0.713782 13 1 0 2.854907 0.140812 -0.976326 14 1 0 1.235340 -0.063023 -1.684817 15 6 0 -1.562694 -0.049649 -0.914741 16 1 0 -2.274718 -0.042912 -1.734553 17 6 0 -1.300876 1.111130 -0.167791 18 1 0 -1.821755 2.032151 -0.288376 19 3 0 -1.882668 -0.215839 1.675369 20 1 0 2.134873 -1.081695 1.088118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480025 0.000000 3 C 2.613854 1.980284 0.000000 4 C 2.575569 1.509138 2.649877 0.000000 5 C 3.439413 2.690621 1.521542 2.454026 0.000000 6 C 3.091229 2.435691 2.471712 1.531648 1.533186 7 H 1.067570 2.234185 3.670030 3.093305 4.391131 8 H 4.310681 3.279371 2.170959 2.852119 1.104632 9 H 2.179830 1.107887 2.704963 2.136064 3.551684 10 H 3.463044 2.626907 1.102941 3.322093 2.152069 11 H 2.842075 2.178511 3.654265 1.103917 3.434546 12 H 4.040311 3.603945 2.177522 3.418338 1.104541 13 H 4.132548 3.419060 3.437617 2.196534 2.196499 14 H 2.818087 2.735179 2.847066 2.168618 2.172230 15 C 1.380293 2.389995 2.374322 3.415698 3.276268 16 H 2.162564 3.412795 3.382155 4.361107 4.173541 17 C 2.363417 2.606786 1.464460 3.587431 2.587224 18 H 3.354362 3.658382 2.232870 4.593587 3.188441 19 Li 2.493345 2.337824 2.414983 3.789860 3.892151 20 H 3.495974 2.159186 3.057996 1.105742 2.775886 6 7 8 9 10 6 C 0.000000 7 H 3.777708 0.000000 8 H 2.174483 5.247531 0.000000 9 H 3.375385 2.654831 3.905870 0.000000 10 H 3.317913 4.492986 2.290988 2.978151 0.000000 11 H 2.185034 2.977891 3.870978 2.636721 4.385791 12 H 2.182408 4.987402 1.772329 4.540911 2.785064 13 H 1.099404 4.716844 2.448305 4.246334 4.152496 14 H 1.109383 3.384901 3.074622 3.795986 3.873872 15 C 3.355699 2.174317 4.278479 3.214799 3.274815 16 H 4.184378 2.567123 5.223648 4.194090 4.257230 17 C 3.306982 3.367520 3.465031 3.380025 2.177543 18 H 4.132126 4.298880 3.980704 4.373313 2.644452 19 Li 4.396171 3.233034 4.389188 2.223812 2.403158 20 H 2.178854 4.021906 2.733088 2.348468 3.401852 11 12 13 14 15 11 H 0.000000 12 H 4.290019 0.000000 13 H 2.587646 2.638104 0.000000 14 H 2.479872 2.429758 1.779468 0.000000 15 C 3.885716 3.531550 4.422134 2.902101 0.000000 16 H 4.683472 4.226003 5.188614 3.510468 1.085870 17 C 4.378512 2.751383 4.343476 3.179999 1.404952 18 H 5.409772 3.036495 5.091327 3.960509 2.189369 19 Li 4.497961 4.556486 5.440892 4.586521 2.615086 20 H 1.772881 3.832370 2.504975 3.088044 4.329961 16 17 18 19 20 16 H 0.000000 17 C 2.175988 0.000000 18 H 2.569531 1.064958 0.000000 19 Li 3.436738 2.344476 2.985542 0.000000 20 H 5.337699 4.264992 5.219739 4.151530 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7858455 1.8942669 1.5646361 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.5613554033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000535 0.000138 -0.000101 Rot= 1.000000 0.000035 -0.000018 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.834172249085E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.29D-03 Max=3.51D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.47D-04 Max=1.03D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.16D-04 Max=1.57D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.86D-05 Max=1.54D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.91D-06 Max=2.84D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.55D-07 Max=4.17D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 52 RMS=8.78D-08 Max=1.13D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 7 RMS=1.50D-08 Max=1.45D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.27D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458744 0.001557481 0.002582336 2 6 0.003524134 0.041863648 0.000535850 3 6 0.007116709 -0.044261868 0.004678518 4 6 0.003243510 -0.000660736 -0.003679518 5 6 -0.000720949 -0.000240667 -0.001582297 6 6 0.005582561 0.001215930 -0.002552111 7 1 0.002915731 -0.000004244 -0.000699875 8 1 -0.000183061 0.000697801 -0.000393681 9 1 0.000097397 0.005908421 0.001588881 10 1 0.000806000 -0.004704325 0.000905906 11 1 -0.001229731 -0.000208653 -0.000367603 12 1 -0.001429925 -0.000142382 0.000084584 13 1 0.000434376 0.000206539 -0.000115296 14 1 0.000492748 0.000086044 -0.000237652 15 6 -0.007425617 -0.000853800 0.002234327 16 1 -0.000467340 -0.000121544 0.000084805 17 6 -0.001853767 -0.004105162 0.002748327 18 1 0.003855267 0.001393190 -0.002258093 19 3 -0.014924848 0.003123389 -0.002969559 20 1 0.000625549 -0.000749062 -0.000587849 ------------------------------------------------------------------- Cartesian Forces: Max 0.044261868 RMS 0.008467048 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 = 0.000001305 at pt 19 Maximum DWI gradient std dev = 0.001099083 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 1.96515 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009643 -1.218522 -0.432628 2 6 0 0.037045 -0.979369 0.590057 3 6 0 -0.069340 0.966194 0.619872 4 6 0 1.487743 -1.118314 0.191736 5 6 0 1.272848 1.318118 -0.009330 6 6 0 1.788034 0.066984 -0.731417 7 1 0 -1.225550 -2.196435 -0.800295 8 1 0 1.994284 1.631956 0.765699 9 1 0 -0.120580 -1.539474 1.533467 10 1 0 -0.111107 1.390972 1.637290 11 1 0 1.691956 -2.077288 -0.314364 12 1 0 1.175544 2.162967 -0.713382 13 1 0 2.856872 0.141737 -0.976801 14 1 0 1.237600 -0.062634 -1.685906 15 6 0 -1.565468 -0.049990 -0.913929 16 1 0 -2.276826 -0.043448 -1.734161 17 6 0 -1.301450 1.109591 -0.166751 18 1 0 -1.805065 2.038169 -0.297904 19 3 0 -1.892161 -0.213887 1.673497 20 1 0 2.137597 -1.085016 1.085525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482780 0.000000 3 C 2.600944 1.948697 0.000000 4 C 2.576201 1.510790 2.636850 0.000000 5 C 3.438530 2.676736 1.523553 2.454141 0.000000 6 C 3.093348 2.430454 2.466658 1.532096 1.533676 7 H 1.066822 2.237962 3.654575 3.083574 4.384028 8 H 4.311008 3.268126 2.173257 2.854821 1.104370 9 H 2.181508 1.108416 2.667518 2.136427 3.533793 10 H 3.449839 2.595605 1.103322 3.307940 2.152207 11 H 2.837270 2.182231 3.638371 1.103391 3.434746 12 H 4.035881 3.587395 2.181644 3.418115 1.104051 13 H 4.134776 3.415164 3.433921 2.197208 2.197500 14 H 2.820795 2.731618 2.843096 2.168541 2.172239 15 C 1.380600 2.386161 2.371408 3.418465 3.278118 16 H 2.163455 3.410562 3.381397 4.363071 4.174816 17 C 2.361345 2.593855 1.468821 3.587711 2.587523 18 H 3.355128 3.645186 2.237003 4.587561 3.174160 19 Li 2.494773 2.341291 2.413585 3.799652 3.898234 20 H 3.496818 2.160779 3.048748 1.105567 2.778768 6 7 8 9 10 6 C 0.000000 7 H 3.769549 0.000000 8 H 2.175554 5.241778 0.000000 9 H 3.369454 2.664395 3.888455 0.000000 10 H 3.312168 4.478090 2.291378 2.932300 0.000000 11 H 2.186565 2.960095 3.875104 2.643674 4.369075 12 H 2.183716 4.977669 1.772001 4.520657 2.788746 13 H 1.099189 4.707905 2.449717 4.241832 4.147645 14 H 1.109426 3.377058 3.074828 3.793425 3.869834 15 C 3.360501 2.176162 4.280412 3.208739 3.271125 16 H 4.188171 2.571505 5.224811 4.191048 4.256123 17 C 3.309197 3.367038 3.464706 3.361955 2.179600 18 H 4.121148 4.303499 3.966271 4.357859 2.652043 19 Li 4.405262 3.239524 4.397236 2.217045 2.397715 20 H 2.179582 4.012770 2.739483 2.346603 3.389931 11 12 13 14 15 11 H 0.000000 12 H 4.290182 0.000000 13 H 2.592282 2.642276 0.000000 14 H 2.479193 2.429599 1.779505 0.000000 15 C 3.883326 3.528533 4.426941 2.907456 0.000000 16 H 4.680123 4.222453 5.192566 3.514810 1.085750 17 C 4.374753 2.746617 4.345637 3.182565 1.404496 18 H 5.400593 3.012013 5.078485 3.949396 2.190275 19 Li 4.502194 4.556033 5.450125 4.593895 2.613114 20 H 1.772820 3.835493 2.505088 3.088056 4.333795 16 17 18 19 20 16 H 0.000000 17 C 2.176610 0.000000 18 H 2.572649 1.064465 0.000000 19 Li 3.433533 2.342445 2.994288 0.000000 20 H 5.340657 4.267498 5.216583 4.164556 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7999223 1.8913910 1.5669890 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.6926127427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000535 0.000128 -0.000094 Rot= 1.000000 0.000032 -0.000022 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.795389396512E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.27D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.25D-03 Max=3.22D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=7.21D-04 Max=9.59D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.09D-04 Max=1.44D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-05 Max=1.40D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.74D-06 Max=2.58D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.16D-07 Max=4.08D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=7.78D-08 Max=1.04D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=1.17D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=1.94D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122952 0.001885761 0.002822070 2 6 0.003532431 0.042744532 0.000605417 3 6 0.007161632 -0.044956581 0.004503462 4 6 0.003153489 -0.000457496 -0.003831871 5 6 -0.000862408 -0.000600729 -0.001586476 6 6 0.006042875 0.001279334 -0.002739660 7 1 0.002963432 0.000027731 -0.000625084 8 1 -0.000221464 0.000709993 -0.000394303 9 1 0.000154144 0.005876342 0.001510816 10 1 0.000831292 -0.004674259 0.000866556 11 1 -0.001333957 -0.000202329 -0.000378480 12 1 -0.001522826 -0.000170579 0.000107486 13 1 0.000475317 0.000221974 -0.000104181 14 1 0.000555673 0.000094698 -0.000265688 15 6 -0.007866984 -0.001040998 0.002225364 16 1 -0.000506710 -0.000126587 0.000099645 17 6 -0.001308326 -0.004288329 0.002997179 18 1 0.003911095 0.001297701 -0.002129006 19 3 -0.015667022 0.003169715 -0.003066528 20 1 0.000631267 -0.000789893 -0.000616719 ------------------------------------------------------------------- Cartesian Forces: Max 0.044956581 RMS 0.008639425 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 = 0.000001292 at pt 29 Maximum DWI gradient std dev = 0.001012305 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 = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.14380 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009629 -1.217782 -0.431576 2 6 0 0.038316 -0.963946 0.590287 3 6 0 -0.066768 0.950014 0.621457 4 6 0 1.488854 -1.118437 0.190335 5 6 0 1.272515 1.317835 -0.009900 6 6 0 1.790282 0.067453 -0.732432 7 1 0 -1.212862 -2.196316 -0.802801 8 1 0 1.993268 1.635003 0.764024 9 1 0 -0.119823 -1.514583 1.539788 10 1 0 -0.107522 1.371158 1.640898 11 1 0 1.686059 -2.078152 -0.316018 12 1 0 1.168867 2.162191 -0.712896 13 1 0 2.858991 0.142717 -0.977213 14 1 0 1.240112 -0.062212 -1.687105 15 6 0 -1.568355 -0.050394 -0.913131 16 1 0 -2.279079 -0.044000 -1.733700 17 6 0 -1.301819 1.108006 -0.165635 18 1 0 -1.788414 2.043671 -0.306701 19 3 0 -1.901980 -0.211931 1.671584 20 1 0 2.140304 -1.088465 1.082844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485538 0.000000 3 C 2.587896 1.917096 0.000000 4 C 2.576637 1.512577 2.623798 0.000000 5 C 3.437345 2.662704 1.525641 2.454041 0.000000 6 C 3.095455 2.425439 2.461821 1.532544 1.534142 7 H 1.066133 2.241623 3.638878 3.073664 4.376648 8 H 4.311059 3.256771 2.175610 2.857443 1.104101 9 H 2.183145 1.108947 2.630663 2.136773 3.516067 10 H 3.436794 2.564715 1.103759 3.294030 2.152319 11 H 2.832018 2.185842 3.622300 1.102876 3.434742 12 H 4.031030 3.570597 2.185558 3.417709 1.103577 13 H 4.137016 3.411447 3.430385 2.197943 2.198523 14 H 2.823655 2.728361 2.839365 2.168471 2.172233 15 C 1.380893 2.382485 2.368658 3.421240 3.280003 16 H 2.164439 3.408450 3.380702 4.365048 4.176110 17 C 2.359108 2.580768 1.473033 3.587704 2.587562 18 H 3.355469 3.631431 2.240899 4.581098 3.159781 19 Li 2.496259 2.345097 2.412652 3.809673 3.904483 20 H 3.497466 2.162516 3.039645 1.105377 2.781623 6 7 8 9 10 6 C 0.000000 7 H 3.761446 0.000000 8 H 2.176648 5.235762 0.000000 9 H 3.363677 2.673428 3.871286 0.000000 10 H 3.306661 4.463217 2.291689 2.887538 0.000000 11 H 2.188123 2.941881 3.879225 2.650064 4.352493 12 H 2.185055 4.967625 1.771682 4.500442 2.791997 13 H 1.098964 4.699094 2.451183 4.237367 4.142919 14 H 1.109460 3.369492 3.075031 3.790996 3.866041 15 C 3.365559 2.177964 4.282355 3.202953 3.267707 16 H 4.192214 2.576015 5.225956 4.188165 4.255143 17 C 3.311359 3.366368 3.464043 3.344183 2.181549 18 H 4.110201 4.307536 3.951529 4.342222 2.659100 19 Li 4.414765 3.245805 4.405427 2.211415 2.393155 20 H 2.180341 4.003338 2.746005 2.344899 3.378446 11 12 13 14 15 11 H 0.000000 12 H 4.290164 0.000000 13 H 2.597154 2.646631 0.000000 14 H 2.478460 2.429429 1.779527 0.000000 15 C 3.880665 3.525338 4.432020 2.913188 0.000000 16 H 4.676528 4.218726 5.196816 3.519546 1.085589 17 C 4.370542 2.741367 4.347734 3.185231 1.404166 18 H 5.390870 2.987399 5.065727 3.938556 2.191185 19 Li 4.506370 4.555469 5.459739 4.601734 2.611159 20 H 1.772748 3.838637 2.505225 3.088068 4.337702 16 17 18 19 20 16 H 0.000000 17 C 2.177379 0.000000 18 H 2.575936 1.064022 0.000000 19 Li 3.430214 2.340471 3.002374 0.000000 20 H 5.343667 4.269825 5.213055 4.177917 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8141853 1.8884944 1.5692840 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.8265170190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000535 0.000118 -0.000086 Rot= 1.000000 0.000028 -0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756216360775E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.03D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.20D-03 Max=2.44D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.95D-04 Max=7.40D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.03D-04 Max=1.04D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.67D-05 Max=1.20D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.59D-06 Max=2.32D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.80D-07 Max=3.00D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=6.96D-08 Max=8.45D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.13D-08 Max=9.99D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.04D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215416 0.002217694 0.003043928 2 6 0.003538735 0.042975105 0.000683997 3 6 0.007133003 -0.044972271 0.004286145 4 6 0.003024314 -0.000224152 -0.003964524 5 6 -0.000996943 -0.000982601 -0.001581083 6 6 0.006479292 0.001330692 -0.002914177 7 1 0.002969000 0.000059063 -0.000529153 8 1 -0.000258385 0.000713123 -0.000391366 9 1 0.000208395 0.005748536 0.001415451 10 1 0.000845148 -0.004571772 0.000818079 11 1 -0.001428082 -0.000190711 -0.000388946 12 1 -0.001601162 -0.000201713 0.000126852 13 1 0.000515880 0.000236664 -0.000088027 14 1 0.000620313 0.000103123 -0.000294743 15 6 -0.008208677 -0.001214079 0.002202174 16 1 -0.000545609 -0.000131622 0.000118404 17 6 -0.000757201 -0.004454435 0.003227295 18 1 0.003911727 0.001185754 -0.001963441 19 3 -0.016295205 0.003197641 -0.003165299 20 1 0.000630042 -0.000824039 -0.000641566 ------------------------------------------------------------------- Cartesian Forces: Max 0.044972271 RMS 0.008691961 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 = 0.000001293 at pt 29 Maximum DWI gradient std dev = 0.000950292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.32245 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009493 -1.216921 -0.430443 2 6 0 0.039592 -0.948506 0.590548 3 6 0 -0.064210 0.933897 0.622963 4 6 0 1.489917 -1.118473 0.188884 5 6 0 1.272134 1.317412 -0.010469 6 6 0 1.792690 0.067940 -0.733510 7 1 0 -1.200193 -2.196066 -0.804869 8 1 0 1.992096 1.638055 0.762362 9 1 0 -0.118836 -1.490341 1.545680 10 1 0 -0.103890 1.351860 1.644290 11 1 0 1.679767 -2.078960 -0.317725 12 1 0 1.161867 2.161274 -0.712337 13 1 0 2.861291 0.143762 -0.977546 14 1 0 1.242912 -0.061752 -1.688435 15 6 0 -1.571358 -0.050858 -0.912340 16 1 0 -2.281503 -0.044576 -1.733148 17 6 0 -1.301994 1.106360 -0.164436 18 1 0 -1.771809 2.048678 -0.314757 19 3 0 -1.912185 -0.209956 1.669602 20 1 0 2.143003 -1.092057 1.080056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488304 0.000000 3 C 2.574731 1.885541 0.000000 4 C 2.576880 1.514485 2.610738 0.000000 5 C 3.435847 2.648540 1.527788 2.453712 0.000000 6 C 3.097571 2.420670 2.457230 1.532989 1.534584 7 H 1.065498 2.245141 3.622958 3.063567 4.368981 8 H 4.310825 3.245319 2.177996 2.859984 1.103823 9 H 2.184741 1.109487 2.594479 2.137117 3.498553 10 H 3.423926 2.534293 1.104254 3.280391 2.152407 11 H 2.826294 2.189306 3.606058 1.102375 3.434518 12 H 4.025726 3.553554 2.189234 3.417098 1.103124 13 H 4.139293 3.407925 3.427024 2.198741 2.199570 14 H 2.826710 2.725450 2.835921 2.168409 2.172215 15 C 1.381166 2.378992 2.366092 3.424017 3.281917 16 H 2.165512 3.406485 3.380097 4.367043 4.177436 17 C 2.356682 2.567553 1.477108 3.587406 2.587351 18 H 3.355390 3.617162 2.244538 4.574205 3.145303 19 Li 2.497803 2.349308 2.412232 3.819977 3.910930 20 H 3.497918 2.164385 3.030711 1.105173 2.784456 6 7 8 9 10 6 C 0.000000 7 H 3.753420 0.000000 8 H 2.177765 5.229475 0.000000 9 H 3.358107 2.681876 3.854412 0.000000 10 H 3.301424 4.448374 2.291912 2.843950 0.000000 11 H 2.189705 2.923216 3.883342 2.655885 4.336065 12 H 2.186421 4.957247 1.771377 4.480305 2.794813 13 H 1.098731 4.690444 2.452691 4.232980 4.138335 14 H 1.109485 3.362253 3.075229 3.788763 3.862542 15 C 3.370891 2.179731 4.284304 3.197467 3.264573 16 H 4.196544 2.580667 5.227090 4.185461 4.254306 17 C 3.313492 3.365492 3.463046 3.326743 2.183395 18 H 4.099308 4.311009 3.936468 4.326454 2.665591 19 Li 4.424734 3.251856 4.413801 2.206999 2.389527 20 H 2.181131 3.993587 2.752674 2.343364 3.367435 11 12 13 14 15 11 H 0.000000 12 H 4.289933 0.000000 13 H 2.602279 2.651176 0.000000 14 H 2.477664 2.429235 1.779536 0.000000 15 C 3.877702 3.521938 4.437398 2.919342 0.000000 16 H 4.672665 4.214810 5.201416 3.524740 1.085390 17 C 4.365852 2.735626 4.349791 3.188041 1.403949 18 H 5.380593 2.962634 5.053079 3.928034 2.192108 19 Li 4.510517 4.554795 5.469788 4.610099 2.609195 20 H 1.772669 3.841805 2.505376 3.088079 4.341683 16 17 18 19 20 16 H 0.000000 17 C 2.178291 0.000000 18 H 2.579405 1.063619 0.000000 19 Li 3.426726 2.338528 3.009786 0.000000 20 H 5.346736 4.271979 5.209172 4.191684 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8286447 1.8855581 1.5715013 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.9627682159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000536 0.000108 -0.000076 Rot= 1.000000 0.000025 -0.000032 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717179962705E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.26D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.16D-03 Max=2.54D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.71D-04 Max=8.69D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.72D-05 Max=1.16D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.58D-05 Max=1.45D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.45D-06 Max=2.03D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.46D-07 Max=3.58D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=6.21D-08 Max=5.93D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.74D-09 Max=8.17D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544182 0.002539524 0.003244163 2 6 0.003548287 0.042528579 0.000771609 3 6 0.007038194 -0.044293158 0.004044127 4 6 0.002865613 0.000027136 -0.004081142 5 6 -0.001118301 -0.001368546 -0.001571965 6 6 0.006884541 0.001370303 -0.003071716 7 1 0.002935154 0.000088453 -0.000417984 8 1 -0.000292165 0.000707783 -0.000385796 9 1 0.000258150 0.005532423 0.001308175 10 1 0.000847748 -0.004402785 0.000763662 11 1 -0.001508691 -0.000173961 -0.000400051 12 1 -0.001662144 -0.000234942 0.000141078 13 1 0.000555527 0.000250473 -0.000066586 14 1 0.000686112 0.000111276 -0.000324404 15 6 -0.008448085 -0.001370028 0.002175549 16 1 -0.000583310 -0.000136768 0.000141221 17 6 -0.000226354 -0.004600214 0.003438458 18 1 0.003861265 0.001063266 -0.001771719 19 3 -0.016808317 0.003212252 -0.003274168 20 1 0.000622593 -0.000851064 -0.000662510 ------------------------------------------------------------------- Cartesian Forces: Max 0.044293158 RMS 0.008622297 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= -0.0003517690 Current lowest Hessian eigenvalue = 0.0000957971 Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001313 at pt 29 Maximum DWI gradient std dev = 0.000915335 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.50109 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009238 -1.215931 -0.429221 2 6 0 0.040895 -0.933091 0.590849 3 6 0 -0.061655 0.917879 0.624404 4 6 0 1.490935 -1.118415 0.187368 5 6 0 1.271706 1.316841 -0.011044 6 6 0 1.795281 0.068447 -0.734661 7 1 0 -1.187536 -2.195689 -0.806464 8 1 0 1.990768 1.641120 0.760701 9 1 0 -0.117625 -1.466800 1.551175 10 1 0 -0.100207 1.333102 1.647490 11 1 0 1.673051 -2.079701 -0.319514 12 1 0 1.154522 2.160196 -0.711720 13 1 0 2.863800 0.144883 -0.977779 14 1 0 1.246049 -0.061250 -1.689918 15 6 0 -1.574481 -0.051385 -0.911545 16 1 0 -2.284129 -0.045184 -1.732477 17 6 0 -1.301984 1.104638 -0.163140 18 1 0 -1.755239 2.053214 -0.322073 19 3 0 -1.922850 -0.207940 1.667511 20 1 0 2.145705 -1.095813 1.077137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491080 0.000000 3 C 2.561481 1.854113 0.000000 4 C 2.576928 1.516496 2.597697 0.000000 5 C 3.434023 2.634268 1.529972 2.453142 0.000000 6 C 3.099717 2.416180 2.452917 1.533429 1.535005 7 H 1.064908 2.248484 3.606841 3.053266 4.361013 8 H 4.310301 3.233794 2.180389 2.862443 1.103539 9 H 2.186293 1.110045 2.559049 2.137477 3.481297 10 H 3.411251 2.504402 1.104808 3.267052 2.152474 11 H 2.820072 2.192580 3.589662 1.101892 3.434055 12 H 4.019938 3.536281 2.192639 3.416259 1.102691 13 H 4.141636 3.404617 3.423857 2.199601 2.200642 14 H 2.830012 2.722940 2.832820 2.168356 2.172191 15 C 1.381414 2.375717 2.363737 3.426797 3.283858 16 H 2.166673 3.404696 3.379611 4.369066 4.178804 17 C 2.354048 2.554244 1.481054 3.586812 2.586898 18 H 3.354893 3.602435 2.247895 4.566882 3.130715 19 Li 2.499404 2.354005 2.412383 3.830630 3.917613 20 H 3.498172 2.166375 3.021979 1.104954 2.787277 6 7 8 9 10 6 C 0.000000 7 H 3.745487 0.000000 8 H 2.178904 5.222905 0.000000 9 H 3.352796 2.689694 3.837883 0.000000 10 H 3.296493 4.433570 2.292040 2.801612 0.000000 11 H 2.191307 2.904055 3.887457 2.661136 4.319811 12 H 2.187810 4.946510 1.771093 4.460287 2.797195 13 H 1.098490 4.681982 2.454225 4.228714 4.133913 14 H 1.109501 3.355393 3.075419 3.786801 3.859393 15 C 3.376528 2.181470 4.286255 3.192306 3.261740 16 H 4.201206 2.585476 5.228222 4.182954 4.253629 17 C 3.315626 3.364391 3.461721 3.309664 2.185142 18 H 4.088486 4.313943 3.921070 4.310607 2.671492 19 Li 4.435236 3.257666 4.422414 2.203883 2.386889 20 H 2.181951 3.983488 2.759518 2.342009 3.356940 11 12 13 14 15 11 H 0.000000 12 H 4.289455 0.000000 13 H 2.607675 2.655919 0.000000 14 H 2.476789 2.429006 1.779536 0.000000 15 C 3.874407 3.518306 4.443111 2.925979 0.000000 16 H 4.668511 4.210697 5.206425 3.530471 1.085158 17 C 4.360653 2.729389 4.351840 3.191053 1.403835 18 H 5.369745 2.937682 5.040555 3.917868 2.193054 19 Li 4.514672 4.554013 5.480334 4.619067 2.607183 20 H 1.772589 3.845003 2.505527 3.088089 4.345741 16 17 18 19 20 16 H 0.000000 17 C 2.179339 0.000000 18 H 2.583068 1.063248 0.000000 19 Li 3.423000 2.336584 3.016514 0.000000 20 H 5.349876 4.273971 5.204951 4.205948 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8433084 1.8825589 1.5736143 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.1009128456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000538 0.000096 -0.000065 Rot= 1.000000 0.000021 -0.000038 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678806519574E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.32D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.12D-03 Max=2.28D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.47D-04 Max=8.66D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.18D-05 Max=1.01D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.50D-05 Max=1.38D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.32D-06 Max=1.88D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.14D-07 Max=3.20D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 47 RMS=5.55D-08 Max=5.05D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=8.43D-09 Max=7.14D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853226 0.002836270 0.003418533 2 6 0.003563425 0.041372504 0.000868395 3 6 0.006880615 -0.042897222 0.003793179 4 6 0.002686544 0.000283051 -0.004185243 5 6 -0.001220310 -0.001740502 -0.001564913 6 6 0.007250104 0.001398629 -0.003207207 7 1 0.002864127 0.000114860 -0.000297742 8 1 -0.000321087 0.000694594 -0.000378550 9 1 0.000301767 0.005235199 0.001193536 10 1 0.000839284 -0.004172640 0.000706069 11 1 -0.001571904 -0.000152329 -0.000412828 12 1 -0.001702739 -0.000269219 0.000148618 13 1 0.000593624 0.000263237 -0.000039584 14 1 0.000752409 0.000119136 -0.000354221 15 6 -0.008582732 -0.001507424 0.002156477 16 1 -0.000618930 -0.000142109 0.000168172 17 6 0.000262723 -0.004718646 0.003630931 18 1 0.003763145 0.000934952 -0.001563368 19 3 -0.017202886 0.003218126 -0.003400628 20 1 0.000609595 -0.000870467 -0.000679628 ------------------------------------------------------------------- Cartesian Forces: Max 0.042897222 RMS 0.008427050 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 = 0.000001349 at pt 29 Maximum DWI gradient std dev = 0.000911455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.67974 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008861 -1.214805 -0.427900 2 6 0 0.042245 -0.917758 0.591198 3 6 0 -0.059090 0.902014 0.625796 4 6 0 1.491916 -1.118260 0.185766 5 6 0 1.271229 1.316117 -0.011636 6 6 0 1.798084 0.068980 -0.735895 7 1 0 -1.174877 -2.195191 -0.807560 8 1 0 1.989283 1.644208 0.759021 9 1 0 -0.116192 -1.444011 1.556308 10 1 0 -0.096469 1.314910 1.650525 11 1 0 1.665883 -2.080361 -0.321426 12 1 0 1.146811 2.158932 -0.711070 13 1 0 2.866556 0.146095 -0.977885 14 1 0 1.249586 -0.060697 -1.691582 15 6 0 -1.577734 -0.051976 -0.910729 16 1 0 -2.286992 -0.045837 -1.731653 17 6 0 -1.301798 1.102823 -0.161734 18 1 0 -1.738679 2.057306 -0.328662 19 3 0 -1.934073 -0.205859 1.665264 20 1 0 2.148424 -1.099758 1.074058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493861 0.000000 3 C 2.548188 1.822920 0.000000 4 C 2.576780 1.518593 2.584716 0.000000 5 C 3.431859 2.619926 1.532172 2.452318 0.000000 6 C 3.101920 2.412011 2.448927 1.533863 1.535408 7 H 1.064359 2.251609 3.590567 3.042739 4.352725 8 H 4.309479 3.222234 2.182758 2.864826 1.103248 9 H 2.187801 1.110622 2.524469 2.137876 3.464346 10 H 3.398789 2.475121 1.105418 3.254044 2.152529 11 H 2.813322 2.195616 3.573139 1.101429 3.433334 12 H 4.013628 3.518805 2.195735 3.415172 1.102281 13 H 4.144079 3.401549 3.420908 2.200525 2.201739 14 H 2.833627 2.720903 2.830139 2.168317 2.172166 15 C 1.381634 2.372698 2.361628 3.429579 3.285824 16 H 2.167920 3.403120 3.379280 4.371125 4.180229 17 C 2.351183 2.540887 1.484874 3.585918 2.586212 18 H 3.353982 3.587316 2.250935 4.559123 3.115994 19 Li 2.501065 2.359290 2.413180 3.841717 3.924585 20 H 3.498223 2.168472 3.013494 1.104721 2.790099 6 7 8 9 10 6 C 0.000000 7 H 3.737660 0.000000 8 H 2.180063 5.216040 0.000000 9 H 3.347804 2.696842 3.821752 0.000000 10 H 3.291910 4.418818 2.292068 2.760599 0.000000 11 H 2.192927 2.884342 3.891576 2.665825 4.303759 12 H 2.189217 4.935376 1.770838 4.440425 2.799152 13 H 1.098243 4.673736 2.455767 4.224613 4.129671 14 H 1.109507 3.348967 3.075599 3.785195 3.856661 15 C 3.382506 2.183188 4.288207 3.187497 3.259225 16 H 4.206253 2.590458 5.229363 4.180664 4.253134 17 C 3.317795 3.363050 3.460072 3.292976 2.186797 18 H 4.077741 4.316358 3.905305 4.294740 2.676787 19 Li 4.446357 3.263232 4.431336 2.202176 2.385318 20 H 2.182800 3.973008 2.766572 2.340847 3.347010 11 12 13 14 15 11 H 0.000000 12 H 4.288690 0.000000 13 H 2.613361 2.660869 0.000000 14 H 2.475818 2.428727 1.779527 0.000000 15 C 3.870746 3.514417 4.449208 2.933180 0.000000 16 H 4.664038 4.206376 5.211915 3.536836 1.084896 17 C 4.354916 2.722650 4.353918 3.194335 1.403815 18 H 5.358300 2.912494 5.028161 3.908096 2.194032 19 Li 4.518891 4.553136 5.491461 4.628733 2.605072 20 H 1.772514 3.848242 2.505660 3.088094 4.349883 16 17 18 19 20 16 H 0.000000 17 C 2.180521 0.000000 18 H 2.586936 1.062905 0.000000 19 Li 3.418948 2.334597 3.022554 0.000000 20 H 5.353100 4.275813 5.200408 4.220825 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8581822 1.8794675 1.5755879 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.2402926563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000544 0.000084 -0.000053 Rot= 1.000000 0.000017 -0.000044 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.641626089896E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.09D-03 Max=2.25D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.26D-04 Max=8.34D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.68D-05 Max=8.94D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.30D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.20D-06 Max=1.75D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.99D-07 Max=2.73D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 43 RMS=4.99D-08 Max=3.76D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.44D-09 Max=5.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134017 0.003091338 0.003562182 2 6 0.003583903 0.039471868 0.000974278 3 6 0.006660190 -0.040759453 0.003547124 4 6 0.002495779 0.000529143 -0.004280070 5 6 -0.001296813 -0.002079982 -0.001565494 6 6 0.007565761 0.001416198 -0.003314255 7 1 0.002757340 0.000137435 -0.000174627 8 1 -0.000343336 0.000674197 -0.000370625 9 1 0.000337897 0.004863730 0.001075255 10 1 0.000819932 -0.003886033 0.000647654 11 1 -0.001613292 -0.000126154 -0.000428297 12 1 -0.001719588 -0.000303273 0.000147914 13 1 0.000629360 0.000274756 -0.000006693 14 1 0.000818430 0.000126723 -0.000383598 15 6 -0.008609010 -0.001625708 0.002156250 16 1 -0.000651386 -0.000147678 0.000199361 17 6 0.000692038 -0.004799288 0.003805007 18 1 0.003619708 0.000804390 -0.001346960 19 3 -0.017472628 0.003219453 -0.003551472 20 1 0.000591697 -0.000881662 -0.000692932 ------------------------------------------------------------------- Cartesian Forces: Max 0.040759453 RMS 0.008102601 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 = 0.000001399 at pt 29 Maximum DWI gradient std dev = 0.000945224 at pt 36 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 = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.85839 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008362 -1.213534 -0.426463 2 6 0 0.043669 -0.902585 0.591609 3 6 0 -0.056501 0.886375 0.627161 4 6 0 1.492868 -1.118004 0.184049 5 6 0 1.270706 1.315233 -0.012260 6 6 0 1.801137 0.069543 -0.737224 7 1 0 -1.162191 -2.194574 -0.808133 8 1 0 1.987641 1.647334 0.757297 9 1 0 -0.114537 -1.422028 1.561118 10 1 0 -0.092666 1.297313 1.653430 11 1 0 1.658234 -2.080924 -0.323514 12 1 0 1.138709 2.157451 -0.710417 13 1 0 2.869608 0.147416 -0.977825 14 1 0 1.253604 -0.060081 -1.693464 15 6 0 -1.581134 -0.052640 -0.909867 16 1 0 -2.290138 -0.046548 -1.730630 17 6 0 -1.301447 1.100899 -0.160193 18 1 0 -1.722095 2.060976 -0.334544 19 3 0 -1.945979 -0.203675 1.662795 20 1 0 2.151183 -1.103927 1.070777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496639 0.000000 3 C 2.534913 1.792114 0.000000 4 C 2.576431 1.520752 2.571853 0.000000 5 C 3.429340 2.605569 1.534358 2.451231 0.000000 6 C 3.104214 2.408220 2.445318 1.534289 1.535797 7 H 1.063849 2.254465 3.574195 3.031957 4.344093 8 H 4.308351 3.210696 2.185065 2.867143 1.102953 9 H 2.189263 1.111215 2.490856 2.138340 3.447754 10 H 3.386563 2.446549 1.106076 3.241412 2.152585 11 H 2.806010 2.198352 3.556537 1.100991 3.432337 12 H 4.006755 3.501172 2.198472 3.413811 1.101897 13 H 4.146665 3.398758 3.418209 2.201512 2.202862 14 H 2.837646 2.719432 2.827977 2.168295 2.172149 15 C 1.381819 2.369983 2.359812 3.432367 3.287821 16 H 2.169253 3.401800 3.379150 4.373230 4.181728 17 C 2.348063 2.527546 1.488569 3.584722 2.585303 18 H 3.352653 3.571887 2.253613 4.550917 3.101106 19 Li 2.502787 2.365293 2.414720 3.853356 3.931914 20 H 3.498066 2.170658 3.005322 1.104474 2.792945 6 7 8 9 10 6 C 0.000000 7 H 3.729956 0.000000 8 H 2.181239 5.208865 0.000000 9 H 3.343197 2.703287 3.806083 0.000000 10 H 3.287725 4.404141 2.291996 2.720995 0.000000 11 H 2.194558 2.864012 3.895712 2.669963 4.287941 12 H 2.190636 4.923801 1.770618 4.420765 2.800695 13 H 1.097990 4.665738 2.457289 4.220724 4.125631 14 H 1.109500 3.343043 3.075761 3.784047 3.854434 15 C 3.388878 2.184890 4.290164 3.183065 3.257054 16 H 4.211753 2.595628 5.230526 4.178611 4.252846 17 C 3.320043 3.361453 3.458104 3.276710 2.188369 18 H 4.067078 4.318274 3.889134 4.278913 2.681466 19 Li 4.458208 3.268561 4.440667 2.202022 2.384916 20 H 2.183674 3.962103 2.773887 2.339895 3.337708 11 12 13 14 15 11 H 0.000000 12 H 4.287589 0.000000 13 H 2.619360 2.666037 0.000000 14 H 2.474730 2.428380 1.779512 0.000000 15 C 3.866685 3.510247 4.455754 2.941058 0.000000 16 H 4.659216 4.201837 5.217979 3.543962 1.084608 17 C 4.348607 2.715403 4.356070 3.197981 1.403883 18 H 5.346221 2.887004 5.015901 3.898761 2.195049 19 Li 4.523255 4.552181 5.503273 4.639227 2.602790 20 H 1.772448 3.851537 2.505747 3.088088 4.354118 16 17 18 19 20 16 H 0.000000 17 C 2.181837 0.000000 18 H 2.591020 1.062587 0.000000 19 Li 3.414450 2.332514 3.027893 0.000000 20 H 5.356422 4.277522 5.195558 4.236469 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8732692 1.8762467 1.5773741 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.3799554598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000553 0.000071 -0.000040 Rot= 1.000000 0.000013 -0.000052 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606172160556E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.06D-03 Max=2.27D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.06D-04 Max=8.01D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.23D-05 Max=9.47D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.36D-05 Max=1.23D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.09D-06 Max=1.71D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.86D-07 Max=2.26D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 35 RMS=4.49D-08 Max=3.58D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=6.79D-09 Max=4.88D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379034 0.003286044 0.003669467 2 6 0.003606913 0.036795971 0.001088636 3 6 0.006374093 -0.037858902 0.003317625 4 6 0.002301548 0.000749600 -0.004368364 5 6 -0.001341517 -0.002367640 -0.001578952 6 6 0.007818923 0.001423521 -0.003384741 7 1 0.002615191 0.000155465 -0.000054821 8 1 -0.000356958 0.000647274 -0.000363082 9 1 0.000365427 0.004424751 0.000956278 10 1 0.000789811 -0.003547272 0.000590300 11 1 -0.001627752 -0.000095888 -0.000447475 12 1 -0.001708909 -0.000335591 0.000137377 13 1 0.000661709 0.000284766 0.000032477 14 1 0.000883200 0.000134080 -0.000411783 15 6 -0.008521030 -0.001724816 0.002186693 16 1 -0.000679329 -0.000153467 0.000234891 17 6 0.001046087 -0.004828290 0.003960868 18 1 0.003431935 0.000674219 -0.001130149 19 3 -0.017607898 0.003220156 -0.003732874 20 1 0.000569523 -0.000883980 -0.000702370 ------------------------------------------------------------------- Cartesian Forces: Max 0.037858902 RMS 0.007646644 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 = 0.000001452 at pt 29 Maximum DWI gradient std dev = 0.001026301 at pt 36 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 3.03703 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007733 -1.212111 -0.424892 2 6 0 0.045198 -0.887681 0.592098 3 6 0 -0.053873 0.871064 0.628527 4 6 0 1.493802 -1.117646 0.182180 5 6 0 1.270135 1.314180 -0.012934 6 6 0 1.804489 0.070146 -0.738663 7 1 0 -1.149454 -2.193840 -0.808163 8 1 0 1.985847 1.650522 0.755492 9 1 0 -0.112652 -1.400923 1.565647 10 1 0 -0.088784 1.280356 1.656244 11 1 0 1.650075 -2.081368 -0.325856 12 1 0 1.130190 2.155718 -0.709804 13 1 0 2.873020 0.148874 -0.977547 14 1 0 1.258216 -0.059388 -1.695611 15 6 0 -1.584702 -0.053387 -0.908926 16 1 0 -2.293622 -0.047337 -1.729347 17 6 0 -1.300941 1.098846 -0.158485 18 1 0 -1.705446 2.064244 -0.339745 19 3 0 -1.958738 -0.201342 1.660014 20 1 0 2.154009 -1.108366 1.067238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499396 0.000000 3 C 2.521738 1.761910 0.000000 4 C 2.575876 1.522947 2.559197 0.000000 5 C 3.426447 2.591279 1.536496 2.449873 0.000000 6 C 3.106642 2.404883 2.442168 1.534708 1.536177 7 H 1.063378 2.256983 3.557810 3.020889 4.335090 8 H 4.306913 3.199265 2.187266 2.869417 1.102656 9 H 2.190677 1.111815 2.458368 2.138906 3.431589 10 H 3.374610 2.418831 1.106771 3.229219 2.152663 11 H 2.798098 2.200718 3.539935 1.100583 3.431039 12 H 3.999270 3.483451 2.200788 3.412149 1.101543 13 H 4.149451 3.396293 3.415806 2.202563 2.204009 14 H 2.842186 2.718657 2.826470 2.168297 2.172149 15 C 1.381964 2.367635 2.358349 3.435163 3.289853 16 H 2.170671 3.400789 3.379276 4.375395 4.183320 17 C 2.344668 2.514309 1.492130 3.583221 2.584179 18 H 3.350904 3.556254 2.255864 4.542247 3.086014 19 Li 2.504576 2.372186 2.417133 3.865700 3.939694 20 H 3.497689 2.172912 2.997558 1.104214 2.795843 6 7 8 9 10 6 C 0.000000 7 H 3.722397 0.000000 8 H 2.182426 5.201370 0.000000 9 H 3.339060 2.708994 3.790959 0.000000 10 H 3.284002 4.389574 2.291827 2.682915 0.000000 11 H 2.196194 2.842996 3.899880 2.673574 4.272416 12 H 2.192059 4.911731 1.770442 4.401366 2.801845 13 H 1.097735 4.658035 2.458750 4.217102 4.121819 14 H 1.109478 3.337713 3.075898 3.783491 3.852824 15 C 3.395712 2.186581 4.292134 3.179040 3.255263 16 H 4.217792 2.600996 5.231731 4.176818 4.252800 17 C 3.322427 3.359585 3.455817 3.260905 2.189865 18 H 4.056501 4.319702 3.872512 4.263202 2.685525 19 Li 4.470932 3.273666 4.450541 2.203618 2.385827 20 H 2.184568 3.950728 2.781534 2.339179 3.329120 11 12 13 14 15 11 H 0.000000 12 H 4.286093 0.000000 13 H 2.625695 2.671435 0.000000 14 H 2.473497 2.427942 1.779488 0.000000 15 C 3.862183 3.505771 4.462835 2.949761 0.000000 16 H 4.654011 4.197071 5.224738 3.552019 1.084295 17 C 4.341689 2.707642 4.358354 3.202115 1.404038 18 H 5.333461 2.861143 5.003776 3.889919 2.196111 19 Li 4.527881 4.551180 5.515910 4.650717 2.600240 20 H 1.772399 3.854910 2.505749 3.088064 4.358459 16 17 18 19 20 16 H 0.000000 17 C 2.183291 0.000000 18 H 2.595326 1.062296 0.000000 19 Li 3.409345 2.330263 3.032503 0.000000 20 H 5.359860 4.279119 5.190419 4.253089 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8885670 1.8728490 1.5789069 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.5184991020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000567 0.000057 -0.000027 Rot= 1.000000 0.000009 -0.000061 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.572973125765E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.34D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.03D-03 Max=2.29D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.87D-04 Max=7.69D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=7.83D-05 Max=9.37D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.29D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.99D-06 Max=1.68D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.74D-07 Max=1.82D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 35 RMS=4.13D-08 Max=3.51D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=6.35D-09 Max=5.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581147 0.003399069 0.003733840 2 6 0.003626845 0.033331189 0.001209858 3 6 0.006017966 -0.034191675 0.003113817 4 6 0.002111711 0.000926879 -0.004452061 5 6 -0.001347916 -0.002582697 -0.001610065 6 6 0.007993819 0.001421032 -0.003408309 7 1 0.002437004 0.000168167 0.000055496 8 1 -0.000359855 0.000614589 -0.000357053 9 1 0.000383427 0.003925479 0.000838799 10 1 0.000749004 -0.003160847 0.000535327 11 1 -0.001609463 -0.000062124 -0.000471324 12 1 -0.001666464 -0.000364385 0.000115413 13 1 0.000689316 0.000292909 0.000078356 14 1 0.000945390 0.000141272 -0.000437778 15 6 -0.008309682 -0.001804652 0.002260317 16 1 -0.000701024 -0.000159400 0.000274857 17 6 0.001310685 -0.004788510 0.004098358 18 1 0.003199388 0.000546353 -0.000919768 19 3 -0.017594974 0.003224013 -0.003950311 20 1 0.000543675 -0.000876659 -0.000707769 ------------------------------------------------------------------- Cartesian Forces: Max 0.034191675 RMS 0.007060945 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 = 0.000001494 at pt 29 Maximum DWI gradient std dev = 0.001166632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 3.21566 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006964 -1.210531 -0.423160 2 6 0 0.046872 -0.873207 0.592690 3 6 0 -0.051188 0.856233 0.629929 4 6 0 1.494734 -1.117186 0.180105 5 6 0 1.269520 1.312955 -0.013689 6 6 0 1.808202 0.070800 -0.740231 7 1 0 -1.136650 -2.192990 -0.807630 8 1 0 1.983912 1.653806 0.753552 9 1 0 -0.110524 -1.380802 1.569937 10 1 0 -0.084804 1.264113 1.659015 11 1 0 1.641385 -2.081667 -0.328561 12 1 0 1.121231 2.153689 -0.709295 13 1 0 2.876876 0.150502 -0.976972 14 1 0 1.263576 -0.058592 -1.698088 15 6 0 -1.588463 -0.054234 -0.907853 16 1 0 -2.297520 -0.048230 -1.727714 17 6 0 -1.300289 1.096645 -0.156562 18 1 0 -1.688698 2.067116 -0.344291 19 3 0 -1.972577 -0.198792 1.656793 20 1 0 2.156944 -1.113138 1.063365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502102 0.000000 3 C 2.508788 1.732618 0.000000 4 C 2.575100 1.525142 2.546881 0.000000 5 C 3.423160 2.577182 1.538541 2.448237 0.000000 6 C 3.109261 2.402106 2.439585 1.535119 1.536551 7 H 1.062949 2.259080 3.541548 3.009511 4.325695 8 H 4.305162 3.188072 2.189301 2.871678 1.102359 9 H 2.192039 1.112402 2.427233 2.139622 3.415951 10 H 3.362989 2.392180 1.107481 3.217562 2.152793 11 H 2.789549 2.202624 3.523459 1.100214 3.429415 12 H 3.991124 3.465763 2.202608 3.410156 1.101223 13 H 4.152510 3.394222 3.413759 2.203673 2.205177 14 H 2.847413 2.718755 2.825805 2.168332 2.172182 15 C 1.382061 2.365728 2.357315 3.437969 3.291930 16 H 2.172173 3.400152 3.379724 4.377629 4.185030 17 C 2.340977 2.501307 1.495533 3.581417 2.582851 18 H 3.348724 3.540570 2.257605 4.533102 3.070686 19 Li 2.506437 2.380194 2.420591 3.878956 3.948047 20 H 3.497078 2.175202 2.990340 1.103941 2.798837 6 7 8 9 10 6 C 0.000000 7 H 3.715029 0.000000 8 H 2.183614 5.193557 0.000000 9 H 3.335496 2.713928 3.776506 0.000000 10 H 3.280831 4.375189 2.291574 2.646540 0.000000 11 H 2.197820 2.821236 3.904108 2.676694 4.257280 12 H 2.193471 4.899114 1.770318 4.382323 2.802634 13 H 1.097481 4.650701 2.460086 4.213811 4.118265 14 H 1.109437 3.333115 3.075993 3.783699 3.851989 15 C 3.403097 2.188255 4.294128 3.175457 3.253896 16 H 4.224481 2.606563 5.232998 4.175308 4.253033 17 C 3.325018 3.357434 3.453218 3.245625 2.191294 18 H 4.046030 4.320642 3.855405 4.247710 2.688963 19 Li 4.484717 3.278563 4.461140 2.207245 2.388259 20 H 2.185472 3.938840 2.789606 2.338733 3.321379 11 12 13 14 15 11 H 0.000000 12 H 4.284129 0.000000 13 H 2.632386 2.677070 0.000000 14 H 2.472080 2.427378 1.779457 0.000000 15 C 3.857199 3.500970 4.470565 2.959497 0.000000 16 H 4.648383 4.192074 5.232350 3.561234 1.083960 17 C 4.334132 2.699373 4.360845 3.206911 1.404280 18 H 5.319972 2.834859 4.991810 3.881665 2.197220 19 Li 4.532942 4.550186 5.529550 4.663429 2.597277 20 H 1.772373 3.858392 2.505606 3.088008 4.362918 16 17 18 19 20 16 H 0.000000 17 C 2.184886 0.000000 18 H 2.599849 1.062035 0.000000 19 Li 3.403402 2.327742 3.036324 0.000000 20 H 5.363431 4.280633 5.185024 4.270963 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9040621 1.8692133 1.5800929 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.6538086678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000589 0.000041 -0.000013 Rot= 1.000000 0.000004 -0.000071 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.542528544493E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.00D-03 Max=2.30D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.71D-04 Max=7.39D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=7.48D-05 Max=8.93D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-05 Max=1.09D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.90D-06 Max=1.64D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.65D-07 Max=1.67D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 31 RMS=3.97D-08 Max=3.57D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.46D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001733088 0.003405904 0.003747823 2 6 0.003634667 0.029103284 0.001334552 3 6 0.005587782 -0.029793520 0.002941408 4 6 0.001933713 0.001041533 -0.004531596 5 6 -0.001309390 -0.002702531 -0.001662786 6 6 0.008070532 0.001409037 -0.003371889 7 1 0.002221278 0.000174693 0.000150178 8 1 -0.000349846 0.000577095 -0.000353664 9 1 0.000391150 0.003374869 0.000724292 10 1 0.000697699 -0.002732561 0.000483352 11 1 -0.001552016 -0.000025754 -0.000500648 12 1 -0.001587731 -0.000387464 0.000080525 13 1 0.000710368 0.000298681 0.000131320 14 1 0.001003099 0.000148365 -0.000460225 15 6 -0.007962186 -0.001864694 0.002390084 16 1 -0.000714185 -0.000165292 0.000319209 17 6 0.001472155 -0.004659954 0.004216875 18 1 0.002920400 0.000422490 -0.000721996 19 3 -0.017415290 0.003234721 -0.004208016 20 1 0.000514713 -0.000858902 -0.000708799 ------------------------------------------------------------------- Cartesian Forces: Max 0.029793520 RMS 0.006355969 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 = 0.000001501 at pt 29 Maximum DWI gradient std dev = 0.001379661 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 3.39427 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006042 -1.208796 -0.421233 2 6 0 0.048738 -0.859404 0.593415 3 6 0 -0.048433 0.842108 0.631413 4 6 0 1.495688 -1.116635 0.177747 5 6 0 1.268866 1.311553 -0.014565 6 6 0 1.812358 0.071521 -0.741943 7 1 0 -1.123800 -2.192027 -0.806518 8 1 0 1.981862 1.657232 0.751397 9 1 0 -0.108132 -1.361845 1.574025 10 1 0 -0.080707 1.248718 1.661796 11 1 0 1.632175 -2.081783 -0.331786 12 1 0 1.111834 2.151313 -0.708991 13 1 0 2.881289 0.152347 -0.975981 14 1 0 1.269895 -0.057660 -1.700979 15 6 0 -1.592446 -0.055205 -0.906570 16 1 0 -2.301919 -0.049263 -1.725606 17 6 0 -1.299507 1.094281 -0.154359 18 1 0 -1.671861 2.069586 -0.348208 19 3 0 -1.987789 -0.195931 1.652948 20 1 0 2.160039 -1.118323 1.059052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504709 0.000000 3 C 2.496255 1.704708 0.000000 4 C 2.574088 1.527289 2.535113 0.000000 5 C 3.419466 2.563476 1.540436 2.446330 0.000000 6 C 3.112146 2.400033 2.437715 1.535521 1.536926 7 H 1.062570 2.260651 3.525626 2.997827 4.315914 8 H 4.303110 3.177323 2.191100 2.873983 1.102069 9 H 2.193336 1.112946 2.397810 2.140551 3.401000 10 H 3.351810 2.366933 1.108179 3.206605 2.153017 11 H 2.780341 2.203969 3.507326 1.099893 3.427441 12 H 3.982278 3.448311 2.203842 3.407804 1.100946 13 H 4.155936 3.392638 3.412149 2.204834 2.206352 14 H 2.853551 2.719975 2.826239 2.168414 2.172265 15 C 1.382098 2.364356 2.356807 3.440777 3.294056 16 H 2.173753 3.399967 3.380574 4.379938 4.186882 17 C 2.336987 2.488738 1.498738 3.579324 2.581335 18 H 3.346108 3.525067 2.258734 4.523494 3.055128 19 Li 2.508376 2.389613 2.425317 3.893396 3.957134 20 H 3.496213 2.177487 2.983876 1.103659 2.801990 6 7 8 9 10 6 C 0.000000 7 H 3.707943 0.000000 8 H 2.184783 5.185464 0.000000 9 H 3.332646 2.718045 3.762927 0.000000 10 H 3.278330 4.361117 2.291266 2.612182 0.000000 11 H 2.199412 2.798735 3.908427 2.679383 4.242708 12 H 2.194847 4.885916 1.770254 4.363801 2.803116 13 H 1.097233 4.643872 2.461196 4.210932 4.115011 14 H 1.109370 3.329468 3.076020 3.784905 3.852143 15 C 3.411136 2.189897 4.296158 3.172357 3.253010 16 H 4.231956 2.612303 5.234352 4.174103 4.253590 17 C 3.327912 3.354998 3.450318 3.230981 2.192657 18 H 4.035725 4.321084 3.837820 4.232605 2.691786 19 Li 4.499795 3.283269 4.472710 2.213300 2.392499 20 H 2.186366 3.926422 2.798233 2.338610 3.314683 11 12 13 14 15 11 H 0.000000 12 H 4.281605 0.000000 13 H 2.639433 2.682932 0.000000 14 H 2.470426 2.426641 1.779414 0.000000 15 C 3.851697 3.495838 4.479085 2.970537 0.000000 16 H 4.642302 4.186853 5.241014 3.571909 1.083608 17 C 4.325925 2.690631 4.363641 3.212605 1.404619 18 H 5.305732 2.808167 4.980069 3.874158 2.198366 19 Li 4.538695 4.549282 5.544411 4.677654 2.593691 20 H 1.772379 3.862025 2.505228 3.087901 4.367497 16 17 18 19 20 16 H 0.000000 17 C 2.186627 0.000000 18 H 2.604557 1.061812 0.000000 19 Li 3.396294 2.324809 3.039243 0.000000 20 H 5.367148 4.282107 5.179441 4.290454 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9197138 1.8652639 1.5807986 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.7826158502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000621 0.000022 0.000002 Rot= 1.000000 -0.000001 -0.000084 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.515263218614E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.98D-03 Max=2.32D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.56D-04 Max=7.12D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=7.17D-05 Max=8.31D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.19D-05 Max=1.04D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.82D-06 Max=1.60D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.57D-07 Max=1.58D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 29 RMS=3.84D-08 Max=3.59D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=4.67D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001827105 0.003279690 0.003703355 2 6 0.003617177 0.024214941 0.001456199 3 6 0.005083136 -0.024777367 0.002800776 4 6 0.001774265 0.001072638 -0.004604757 5 6 -0.001219854 -0.002703071 -0.001739360 6 6 0.008024532 0.001387702 -0.003259563 7 1 0.001966589 0.000173879 0.000223247 8 1 -0.000325046 0.000536079 -0.000353935 9 1 0.000388139 0.002786043 0.000613561 10 1 0.000636516 -0.002271655 0.000434102 11 1 -0.001449199 0.000011939 -0.000535722 12 1 -0.001468643 -0.000402242 0.000031733 13 1 0.000722398 0.000301360 0.000191408 14 1 0.001053489 0.000155404 -0.000477203 15 6 -0.007463015 -0.001903680 0.002587893 16 1 -0.000715754 -0.000170777 0.000367445 17 6 0.001517151 -0.004421077 0.004315438 18 1 0.002593207 0.000304384 -0.000542381 19 3 -0.017045294 0.003255848 -0.004507372 20 1 0.000483102 -0.000830037 -0.000704863 ------------------------------------------------------------------- Cartesian Forces: Max 0.024777367 RMS 0.005558216 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 = 0.000001435 at pt 29 Maximum DWI gradient std dev = 0.001676238 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17857 NET REACTION COORDINATE UP TO THIS POINT = 3.57284 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004950 -1.206932 -0.419072 2 6 0 0.050852 -0.846632 0.594316 3 6 0 -0.045597 0.829027 0.633038 4 6 0 1.496693 -1.116014 0.175007 5 6 0 1.268186 1.309990 -0.015621 6 6 0 1.817046 0.072332 -0.743811 7 1 0 -1.111017 -2.190965 -0.804826 8 1 0 1.979749 1.660861 0.748916 9 1 0 -0.105450 -1.344361 1.577931 10 1 0 -0.076475 1.234409 1.664639 11 1 0 1.622529 -2.081665 -0.335754 12 1 0 1.102060 2.148534 -0.709043 13 1 0 2.886391 0.154465 -0.974401 14 1 0 1.277447 -0.056545 -1.704385 15 6 0 -1.596662 -0.056333 -0.904961 16 1 0 -2.306916 -0.050480 -1.722841 17 6 0 -1.298623 1.091753 -0.151782 18 1 0 -1.655057 2.071620 -0.351509 19 3 0 -2.004727 -0.192625 1.648220 20 1 0 2.163359 -1.124018 1.054170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507145 0.000000 3 C 2.484436 1.678880 0.000000 4 C 2.572822 1.529327 2.524210 0.000000 5 C 3.415379 2.550479 1.542111 2.444187 0.000000 6 C 3.115387 2.398858 2.436747 1.535910 1.537304 7 H 1.062252 2.261586 3.510403 2.985924 4.305826 8 H 4.300797 3.167344 2.192578 2.876413 1.101794 9 H 2.194540 1.113402 2.370659 2.141775 3.387013 10 H 3.341266 2.343616 1.108823 3.196615 2.153392 11 H 2.770514 2.204655 3.491895 1.099633 3.425108 12 H 3.972747 3.431442 2.204402 3.405077 1.100721 13 H 4.159847 3.391659 3.411077 2.206018 2.207507 14 H 2.860901 2.722645 2.828114 2.168562 2.172425 15 C 1.382060 2.363622 2.356928 3.443559 3.296228 16 H 2.175387 3.400315 3.381902 4.382308 4.188894 17 C 2.332732 2.476910 1.501680 3.576984 2.579666 18 H 3.343068 3.510115 2.259144 4.513508 3.039449 19 Li 2.510392 2.400801 2.431576 3.909341 3.967137 20 H 3.495067 2.179700 2.978460 1.103374 2.805384 6 7 8 9 10 6 C 0.000000 7 H 3.701323 0.000000 8 H 2.185893 5.177211 0.000000 9 H 3.330690 2.721294 3.750557 0.000000 10 H 3.276656 4.347611 2.290953 2.580389 0.000000 11 H 2.200920 2.775653 3.912878 2.681738 4.229010 12 H 2.196139 4.872180 1.770256 4.346106 2.803379 13 H 1.097003 4.637787 2.461920 4.208562 4.112102 14 H 1.109271 3.327118 3.075939 3.787410 3.853569 15 C 3.419931 2.191468 4.298230 3.169777 3.252665 16 H 4.240359 2.618129 5.235816 4.173210 4.254507 17 C 3.331233 3.352298 3.447153 3.217176 2.193942 18 H 4.025737 4.321008 3.819879 4.218169 2.694011 19 Li 4.516411 3.287783 4.485556 2.222316 2.398927 20 H 2.187217 3.913538 2.807569 2.338882 3.309336 11 12 13 14 15 11 H 0.000000 12 H 4.278412 0.000000 13 H 2.646789 2.688971 0.000000 14 H 2.468470 2.425663 1.779355 0.000000 15 C 3.845667 3.490404 4.488544 2.983216 0.000000 16 H 4.635759 4.181455 5.250962 3.584415 1.083246 17 C 4.317124 2.681530 4.366871 3.219519 1.405066 18 H 5.290803 2.781266 4.968726 3.867679 2.199523 19 Li 4.545505 4.548608 5.560724 4.693735 2.589176 20 H 1.772420 3.865859 2.504474 3.087712 4.372174 16 17 18 19 20 16 H 0.000000 17 C 2.188511 0.000000 18 H 2.609364 1.061638 0.000000 19 Li 3.387562 2.321254 3.041051 0.000000 20 H 5.370999 4.283606 5.173812 4.311998 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9354215 1.8609171 1.5808366 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8998864880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000665 0.000000 0.000016 Rot= 1.000000 -0.000007 -0.000100 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491447587916E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.96D-03 Max=2.34D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.44D-04 Max=6.88D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.91D-05 Max=7.55D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.15D-05 Max=9.87D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.75D-06 Max=1.56D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.50D-07 Max=1.61D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 28 RMS=3.73D-08 Max=3.57D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.79D-09 Max=4.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001855406 0.002995409 0.003593290 2 6 0.003557134 0.018901885 0.001562617 3 6 0.004513058 -0.019388775 0.002683794 4 6 0.001638360 0.001000784 -0.004664472 5 6 -0.001075929 -0.002562169 -0.001838358 6 6 0.007828449 0.001357167 -0.003054209 7 1 0.001673984 0.000164143 0.000269619 8 1 -0.000284709 0.000493450 -0.000358309 9 1 0.000374573 0.002180463 0.000507030 10 1 0.000567252 -0.001794464 0.000386291 11 1 -0.001297277 0.000048888 -0.000575623 12 1 -0.001307688 -0.000405773 -0.000030506 13 1 0.000722198 0.000299944 0.000257678 14 1 0.001092317 0.000162340 -0.000486013 15 6 -0.006798685 -0.001919396 0.002860056 16 1 -0.000701857 -0.000175186 0.000417940 17 6 0.001434719 -0.004053977 0.004392689 18 1 0.002218687 0.000194851 -0.000385607 19 3 -0.016459122 0.003290366 -0.004842956 20 1 0.000449131 -0.000789948 -0.000694953 ------------------------------------------------------------------- Cartesian Forces: Max 0.019388775 RMS 0.004719809 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 = 0.000001255 at pt 29 Maximum DWI gradient std dev = 0.002038821 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17851 NET REACTION COORDINATE UP TO THIS POINT = 3.75135 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003676 -1.205007 -0.416641 2 6 0 0.053264 -0.835399 0.595432 3 6 0 -0.042688 0.817465 0.634860 4 6 0 1.497782 -1.115376 0.171768 5 6 0 1.267508 1.308311 -0.016930 6 6 0 1.822337 0.073257 -0.745816 7 1 0 -1.098603 -2.189846 -0.802585 8 1 0 1.977674 1.664762 0.745967 9 1 0 -0.102462 -1.328847 1.581637 10 1 0 -0.072113 1.221578 1.667574 11 1 0 1.612693 -2.081251 -0.340745 12 1 0 1.092106 2.145318 -0.709668 13 1 0 2.892307 0.156912 -0.971990 14 1 0 1.286531 -0.055185 -1.708407 15 6 0 -1.601077 -0.057655 -0.902866 16 1 0 -2.312571 -0.051934 -1.719193 17 6 0 -1.297692 1.089096 -0.148720 18 1 0 -1.638647 2.073154 -0.354189 19 3 0 -2.023713 -0.188707 1.642275 20 1 0 2.166964 -1.130308 1.048579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509313 0.000000 3 C 2.473771 1.656116 0.000000 4 C 2.571294 1.531180 2.514633 0.000000 5 C 3.410984 2.538674 1.543494 2.441904 0.000000 6 C 3.119081 2.398796 2.436890 1.536277 1.537683 7 H 1.062013 2.261808 3.496444 2.974065 4.295676 8 H 4.298334 3.158610 2.193654 2.879092 1.101546 9 H 2.195596 1.113706 2.346618 2.143381 3.374438 10 H 3.331677 2.323007 1.109356 3.188003 2.153987 11 H 2.760245 2.204630 3.477736 1.099449 3.422447 12 H 3.962682 3.415722 2.204248 3.402004 1.100561 13 H 4.164363 3.391410 3.410645 2.207170 2.208582 14 H 2.869807 2.727151 2.831826 2.168799 2.172689 15 C 1.381925 2.363605 2.357756 3.446236 3.298413 16 H 2.177022 3.401248 3.383754 4.384682 4.191054 17 C 2.328332 2.466277 1.504265 3.574505 2.577920 18 H 3.339674 3.496287 2.258773 4.503392 3.023981 19 Li 2.512464 2.414110 2.439617 3.927090 3.978211 20 H 3.493625 2.181752 2.974483 1.103098 2.809127 6 7 8 9 10 6 C 0.000000 7 H 3.695504 0.000000 8 H 2.186878 5.169090 0.000000 9 H 3.329833 2.723625 3.739920 0.000000 10 H 3.275979 4.335110 2.290720 2.552052 0.000000 11 H 2.202258 2.752492 3.917495 2.683919 4.216704 12 H 2.197267 4.858136 1.770322 4.329769 2.803566 13 H 1.096808 4.632854 2.462020 4.206796 4.109575 14 H 1.109129 3.326582 3.075686 3.791557 3.856590 15 C 3.429514 2.192892 4.300329 3.167733 3.252896 16 H 4.249777 2.623844 5.237391 4.172598 4.255782 17 C 3.335121 3.349423 3.443817 3.204552 2.195112 18 H 4.016387 4.320402 3.801960 4.204865 2.695688 19 Li 4.534723 3.292071 4.499980 2.234905 2.407963 20 H 2.187965 3.900430 2.817769 2.339629 3.305751 11 12 13 14 15 11 H 0.000000 12 H 4.274460 0.000000 13 H 2.654291 2.695051 0.000000 14 H 2.466136 2.424355 1.779273 0.000000 15 C 3.839171 3.484774 4.499035 2.997862 0.000000 16 H 4.628817 4.175989 5.262385 3.599119 1.082888 17 C 4.307936 2.672340 4.370679 3.228034 1.405638 18 H 5.275459 2.754738 4.958145 3.862693 2.200637 19 Li 4.553849 4.548367 5.578629 4.711965 2.583320 20 H 1.772493 3.869946 2.503150 3.087398 4.376855 16 17 18 19 20 16 H 0.000000 17 C 2.190506 0.000000 18 H 2.614079 1.061526 0.000000 19 Li 3.376628 2.316798 3.041408 0.000000 20 H 5.374913 4.285221 5.168423 4.335996 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9509708 1.8561099 1.5799682 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.9983567009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000718 -0.000028 0.000031 Rot= 1.000000 -0.000015 -0.000119 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471087901759E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.32D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.95D-03 Max=2.36D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.33D-04 Max=6.67D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.70D-05 Max=6.65D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.11D-05 Max=9.45D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.70D-06 Max=1.52D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.44D-07 Max=1.63D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 27 RMS=3.65D-08 Max=3.53D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.69D-09 Max=4.46D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812723 0.002542621 0.003415312 2 6 0.003436848 0.013590348 0.001632657 3 6 0.003904723 -0.014060611 0.002569881 4 6 0.001527117 0.000816635 -0.004695874 5 6 -0.000882051 -0.002269752 -0.001950989 6 6 0.007460604 0.001317865 -0.002743868 7 1 0.001352007 0.000143642 0.000287054 8 1 -0.000231031 0.000452060 -0.000365800 9 1 0.000351953 0.001593340 0.000405574 10 1 0.000494104 -0.001329246 0.000338034 11 1 -0.001100155 0.000081837 -0.000617019 12 1 -0.001110409 -0.000395338 -0.000102544 13 1 0.000706187 0.000293208 0.000326938 14 1 0.001113683 0.000168919 -0.000483204 15 6 -0.005971271 -0.001909240 0.003196548 16 1 -0.000668378 -0.000177430 0.000466844 17 6 0.001223269 -0.003556999 0.004447347 18 1 0.001806481 0.000098809 -0.000254585 19 3 -0.015639255 0.003339319 -0.005194712 20 1 0.000412852 -0.000739987 -0.000677595 ------------------------------------------------------------------- Cartesian Forces: Max 0.015639255 RMS 0.003923649 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 = 0.000000974 at pt 33 Maximum DWI gradient std dev = 0.002365361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17840 NET REACTION COORDINATE UP TO THIS POINT = 3.92975 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002237 -1.203168 -0.413943 2 6 0 0.055984 -0.826285 0.596783 3 6 0 -0.039751 0.807951 0.636907 4 6 0 1.498985 -1.114816 0.167938 5 6 0 1.266879 1.306625 -0.018565 6 6 0 1.828211 0.074314 -0.747888 7 1 0 -1.087131 -2.188764 -0.799893 8 1 0 1.975788 1.668989 0.742417 9 1 0 -0.099188 -1.315950 1.585057 10 1 0 -0.067663 1.210735 1.670571 11 1 0 1.603147 -2.080493 -0.347026 12 1 0 1.082377 2.141704 -0.711126 13 1 0 2.899067 0.159707 -0.968487 14 1 0 1.297338 -0.053523 -1.713071 15 6 0 -1.605559 -0.059196 -0.900104 16 1 0 -2.318819 -0.053654 -1.714451 17 6 0 -1.296813 1.086409 -0.145070 18 1 0 -1.623351 2.074107 -0.356203 19 3 0 -2.044820 -0.184005 1.634777 20 1 0 2.170867 -1.137216 1.042206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511105 0.000000 3 C 2.464805 1.637529 0.000000 4 C 2.569534 1.532779 2.506926 0.000000 5 C 3.406504 2.528680 1.544540 2.439679 0.000000 6 C 3.123285 2.400001 2.438271 1.536605 1.538049 7 H 1.061869 2.261364 3.484495 2.962779 4.285975 8 H 4.295938 3.151706 2.194292 2.882176 1.101342 9 H 2.196411 1.113794 2.326688 2.145423 3.363873 10 H 3.323485 2.306027 1.109719 3.181271 2.154851 11 H 2.749946 2.203980 3.465595 1.099350 3.419581 12 H 3.952480 3.401921 2.203466 3.398711 1.100471 13 H 4.169546 3.391957 3.410889 2.208189 2.209482 14 H 2.880531 2.733778 2.837665 2.169147 2.173080 15 C 1.381673 2.364280 2.359258 3.448658 3.300527 16 H 2.178552 3.402712 3.386059 4.386921 4.193282 17 C 2.324054 2.457397 1.506396 3.572094 2.576240 18 H 3.336113 3.484340 2.257699 4.493655 3.009395 19 Li 2.514543 2.429677 2.449494 3.946718 3.990346 20 H 3.491892 2.183531 2.972335 1.102847 2.813323 6 7 8 9 10 6 C 0.000000 7 H 3.690995 0.000000 8 H 2.187642 5.161633 0.000000 9 H 3.330215 2.725037 3.731679 0.000000 10 H 3.276391 4.324246 2.290668 2.528328 0.000000 11 H 2.203301 2.730277 3.922290 2.686152 4.206482 12 H 2.198118 4.844337 1.770432 4.315544 2.803886 13 H 1.096672 4.629635 2.461213 4.205673 4.107405 14 H 1.108939 3.328489 3.075185 3.797585 3.861426 15 C 3.439734 2.194053 4.302389 3.166167 3.253647 16 H 4.260102 2.629100 5.239022 4.172158 4.257318 17 C 3.339685 3.346568 3.440487 3.193583 2.196091 18 H 4.008225 4.319313 3.784824 4.193335 2.696922 19 Li 4.554578 3.296035 4.516102 2.251501 2.419861 20 H 2.188528 3.887626 2.828906 2.340893 3.304351 11 12 13 14 15 11 H 0.000000 12 H 4.269744 0.000000 13 H 2.661601 2.700909 0.000000 14 H 2.463373 2.422627 1.779159 0.000000 15 C 3.832405 3.479177 4.510460 3.014590 0.000000 16 H 4.621660 4.170658 5.275255 3.616157 1.082557 17 C 4.298816 2.663571 4.375180 3.238470 1.406347 18 H 5.260331 2.729744 4.948948 3.859835 2.201620 19 Li 4.564195 4.548795 5.597958 4.732349 2.575684 20 H 1.772581 3.874312 2.501034 3.086907 4.381334 16 17 18 19 20 16 H 0.000000 17 C 2.192532 0.000000 18 H 2.618374 1.061486 0.000000 19 Li 3.362944 2.311129 3.039853 0.000000 20 H 5.378712 4.287066 5.163742 4.362541 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9659934 1.8508643 1.5779639 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.0695269036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000773 -0.000061 0.000044 Rot= 1.000000 -0.000025 -0.000141 -0.000021 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.453838867016E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.94D-03 Max=2.38D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.25D-04 Max=6.48D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.55D-05 Max=5.71D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-05 Max=9.11D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.65D-06 Max=1.48D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.40D-07 Max=1.65D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 27 RMS=3.58D-08 Max=3.44D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.62D-09 Max=4.50D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001702687 0.001949446 0.003178746 2 6 0.003249023 0.008871784 0.001636043 3 6 0.003309699 -0.009381794 0.002426718 4 6 0.001434713 0.000536636 -0.004675592 5 6 -0.000658496 -0.001846997 -0.002057088 6 6 0.006925480 0.001271160 -0.002336019 7 1 0.001023196 0.000111531 0.000279447 8 1 -0.000171383 0.000415646 -0.000373005 9 1 0.000323875 0.001074452 0.000312030 10 1 0.000424636 -0.000917242 0.000288452 11 1 -0.000876709 0.000106520 -0.000653100 12 1 -0.000895385 -0.000370101 -0.000175630 13 1 0.000672116 0.000280238 0.000392335 14 1 0.001111092 0.000174499 -0.000465610 15 6 -0.005022672 -0.001872124 0.003554932 16 1 -0.000613216 -0.000176082 0.000507055 17 6 0.000904384 -0.002965949 0.004478454 18 1 0.001383300 0.000023288 -0.000148820 19 3 -0.014600611 0.003399296 -0.005518137 20 1 0.000374272 -0.000684207 -0.000651209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014600611 RMS 0.003263598 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 = 0.000000603 at pt 33 Maximum DWI gradient std dev = 0.002429956 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17829 NET REACTION COORDINATE UP TO THIS POINT = 4.10804 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000687 -1.201625 -0.411040 2 6 0 0.058953 -0.819651 0.598318 3 6 0 -0.036859 0.800792 0.639132 4 6 0 1.500305 -1.114455 0.163522 5 6 0 1.266357 1.305098 -0.020560 6 6 0 1.834493 0.075500 -0.749884 7 1 0 -1.077330 -2.187878 -0.796909 8 1 0 1.974242 1.673557 0.738228 9 1 0 -0.095695 -1.306152 1.588058 10 1 0 -0.063191 1.202248 1.673524 11 1 0 1.594520 -2.079393 -0.354688 12 1 0 1.073409 2.137839 -0.713594 13 1 0 2.906505 0.162790 -0.963734 14 1 0 1.309746 -0.051535 -1.718249 15 6 0 -1.609865 -0.060947 -0.896561 16 1 0 -2.325378 -0.055619 -1.708560 17 6 0 -1.296124 1.083853 -0.140793 18 1 0 -1.610116 2.074446 -0.357465 19 3 0 -2.067621 -0.178416 1.625568 20 1 0 2.174982 -1.144645 1.035138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512463 0.000000 3 C 2.457946 1.623786 0.000000 4 C 2.567621 1.534096 2.501449 0.000000 5 C 3.402297 2.520990 1.545280 2.437796 0.000000 6 C 3.127956 2.402392 2.440773 1.536875 1.538377 7 H 1.061821 2.260496 3.475190 2.952773 4.277437 8 H 4.293914 3.147061 2.194554 2.885813 1.101192 9 H 2.196890 1.113636 2.311522 2.147852 3.355810 10 H 3.317063 2.293265 1.109877 3.176749 2.155968 11 H 2.740210 2.202983 3.456087 1.099329 3.416739 12 H 3.942770 3.390720 2.202330 3.395436 1.100447 13 H 4.175314 3.393191 3.411688 2.208950 2.210097 14 H 2.893027 2.742438 2.845532 2.169602 2.173588 15 C 1.381295 2.365427 2.361206 3.450625 3.302439 16 H 2.179839 3.404477 3.388572 4.388813 4.195409 17 C 2.320286 2.450683 1.508030 3.570039 2.574823 18 H 3.332704 3.474926 2.256222 4.485001 2.996581 19 Li 2.516560 2.447191 2.460873 3.967851 4.003243 20 H 3.489921 2.184951 2.972168 1.102640 2.818038 6 7 8 9 10 6 C 0.000000 7 H 3.688334 0.000000 8 H 2.188103 5.155524 0.000000 9 H 3.331751 2.725640 3.726328 0.000000 10 H 3.277754 4.315608 2.290862 2.510065 0.000000 11 H 2.203935 2.710371 3.927249 2.688678 4.198906 12 H 2.198593 4.831609 1.770550 4.304124 2.804554 13 H 1.096613 4.628651 2.459310 4.205073 4.105447 14 H 1.108706 3.333311 3.074374 3.805390 3.867952 15 C 3.450179 2.194849 4.304284 3.164897 3.254719 16 H 4.270923 2.633489 5.240569 4.171691 4.258898 17 C 3.344927 3.344037 3.437401 3.184663 2.196790 18 H 4.001888 4.317914 3.769466 4.184133 2.697892 19 Li 4.575340 3.299547 4.533634 2.271935 2.434393 20 H 2.188833 3.875856 2.840901 2.342601 3.305277 11 12 13 14 15 11 H 0.000000 12 H 4.264436 0.000000 13 H 2.668262 2.706221 0.000000 14 H 2.460204 2.420443 1.779007 0.000000 15 C 3.825681 3.473916 4.522407 3.033050 0.000000 16 H 4.614568 4.165690 5.289147 3.635140 1.082280 17 C 4.290420 2.655876 4.380374 3.250851 1.407190 18 H 5.246339 2.707794 4.941847 3.859679 2.202391 19 Li 4.576724 4.550031 5.618081 4.754347 2.566022 20 H 1.772655 3.878947 2.497999 3.086205 4.385308 16 17 18 19 20 16 H 0.000000 17 C 2.194459 0.000000 18 H 2.621876 1.061514 0.000000 19 Li 3.346330 2.304031 3.035970 0.000000 20 H 5.382109 4.289242 5.160315 4.391114 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9800689 1.8453487 1.5747480 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.1077818342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000812 -0.000097 0.000056 Rot= 1.000000 -0.000036 -0.000161 -0.000029 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.439063940939E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.29D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.93D-03 Max=2.40D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.19D-04 Max=6.31D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.44D-05 Max=4.96D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.07D-05 Max=8.85D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.62D-06 Max=1.44D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.37D-07 Max=1.66D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 26 RMS=3.54D-08 Max=3.30D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.57D-09 Max=4.55D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001544665 0.001299154 0.002907653 2 6 0.003010032 0.005264947 0.001546365 3 6 0.002790715 -0.005853740 0.002225595 4 6 0.001348365 0.000213120 -0.004580323 5 6 -0.000443441 -0.001359543 -0.002128145 6 6 0.006275512 0.001219695 -0.001871273 7 1 0.000723132 0.000070589 0.000258325 8 1 -0.000117656 0.000387484 -0.000374719 9 1 0.000295455 0.000671479 0.000231564 10 1 0.000367794 -0.000599017 0.000239822 11 1 -0.000661199 0.000119726 -0.000674985 12 1 -0.000693463 -0.000333397 -0.000237148 13 1 0.000622006 0.000261455 0.000444174 14 1 0.001081112 0.000178070 -0.000432864 15 6 -0.004048444 -0.001811546 0.003856761 16 1 -0.000539881 -0.000170051 0.000529663 17 6 0.000532703 -0.002363344 0.004484701 18 1 0.000993053 -0.000026520 -0.000063659 19 3 -0.013414420 0.003460642 -0.005746086 20 1 0.000333960 -0.000629201 -0.000615422 ------------------------------------------------------------------- Cartesian Forces: Max 0.013414420 RMS 0.002787112 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 = 0.000000269 at pt 33 Maximum DWI gradient std dev = 0.002099959 at pt 35 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 = 0.17827 NET REACTION COORDINATE UP TO THIS POINT = 4.28632 # 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 -0.999107 -1.200558 -0.408037 2 6 0 0.062063 -0.815335 0.599914 3 6 0 -0.034068 0.795783 0.641412 4 6 0 1.501710 -1.114386 0.158645 5 6 0 1.265971 1.303883 -0.022877 6 6 0 1.840916 0.076793 -0.751649 7 1 0 -1.069662 -2.187355 -0.793769 8 1 0 1.973075 1.678456 0.733501 9 1 0 -0.092073 -1.299329 1.590549 10 1 0 -0.058721 1.195982 1.676306 11 1 0 1.587229 -2.078025 -0.363549 12 1 0 1.065554 2.133935 -0.717050 13 1 0 2.914296 0.166035 -0.957797 14 1 0 1.323298 -0.049250 -1.723674 15 6 0 -1.613751 -0.062864 -0.892270 16 1 0 -2.331836 -0.057746 -1.701720 17 6 0 -1.295743 1.081564 -0.135936 18 1 0 -1.599585 2.074238 -0.357882 19 3 0 -2.091320 -0.171949 1.614805 20 1 0 2.179144 -1.152434 1.027614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513421 0.000000 3 C 2.453165 1.614517 0.000000 4 C 2.565666 1.535166 2.498084 0.000000 5 C 3.398698 2.515620 1.545816 2.436503 0.000000 6 C 3.132958 2.405604 2.443998 1.537076 1.538641 7 H 1.061855 2.259556 3.468618 2.944539 4.270620 8 H 4.292515 3.144646 2.194587 2.890088 1.101094 9 H 2.197001 1.113269 2.300809 2.150511 3.350244 10 H 3.312433 2.284426 1.109853 3.174278 2.157238 11 H 2.731494 2.201995 3.449250 1.099364 3.414171 12 H 3.934102 3.382245 2.201190 3.392442 1.100468 13 H 4.181452 3.394817 3.412756 2.209371 2.210373 14 H 2.906884 2.752573 2.854847 2.170131 2.174158 15 C 1.380803 2.366681 2.363229 3.451988 3.304034 16 H 2.180780 3.406202 3.390946 4.390162 4.197232 17 C 2.317350 2.446086 1.509226 3.568574 2.573827 18 H 3.329771 3.468152 2.254746 4.477964 2.986150 19 Li 2.518502 2.465970 2.473113 3.989794 4.016402 20 H 3.487791 2.186000 2.973720 1.102484 2.823280 6 7 8 9 10 6 C 0.000000 7 H 3.687764 0.000000 8 H 2.188254 5.151242 0.000000 9 H 3.334074 2.725664 3.723784 0.000000 10 H 3.279660 4.309320 2.291257 2.497007 0.000000 11 H 2.204137 2.693717 3.932372 2.691640 4.193958 12 H 2.198685 4.820641 1.770636 4.295627 2.805692 13 H 1.096634 4.630040 2.456380 4.204713 4.103428 14 H 1.108444 3.341029 3.073253 3.814452 3.875622 15 C 3.460347 2.195267 4.305885 3.163660 3.255825 16 H 4.281658 2.636796 5.241846 4.170984 4.260275 17 C 3.350716 3.342109 3.434730 3.177770 2.197165 18 H 3.997735 4.316479 3.756549 4.177312 2.698800 19 Li 4.596135 3.302556 4.551923 2.295335 2.450812 20 H 2.188875 3.865648 2.853578 2.344547 3.308157 11 12 13 14 15 11 H 0.000000 12 H 4.258840 0.000000 13 H 2.673957 2.710800 0.000000 14 H 2.456731 2.417854 1.778818 0.000000 15 C 3.819253 3.469194 4.534303 3.052486 0.000000 16 H 4.607743 4.161166 5.303339 3.655209 1.082072 17 C 4.283263 2.649699 4.386124 3.264817 1.408150 18 H 5.234225 2.689895 4.937232 3.862361 2.202947 19 Li 4.591158 4.551978 5.638148 4.777040 2.554486 20 H 1.772687 3.883833 2.494126 3.085299 4.388527 16 17 18 19 20 16 H 0.000000 17 C 2.196178 0.000000 18 H 2.624394 1.061594 0.000000 19 Li 3.327195 2.295502 3.029629 0.000000 20 H 5.384844 4.291787 5.158470 4.420748 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9929875 1.8398212 1.5704933 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.1149502883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000824 -0.000131 0.000069 Rot= 1.000000 -0.000046 -0.000177 -0.000037 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.426088118144E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.26D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.93D-03 Max=2.41D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.16D-04 Max=6.15D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.37D-05 Max=4.61D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.06D-05 Max=8.66D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.60D-06 Max=1.40D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.36D-07 Max=1.67D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 26 RMS=3.50D-08 Max=3.11D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.53D-09 Max=4.56D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369671 0.000699770 0.002629092 2 6 0.002754900 0.002894508 0.001364623 3 6 0.002385282 -0.003574795 0.001966314 4 6 0.001256120 -0.000086972 -0.004403511 5 6 -0.000275858 -0.000892844 -0.002142741 6 6 0.005597440 0.001166458 -0.001411539 7 1 0.000482626 0.000027963 0.000236966 8 1 -0.000079788 0.000368184 -0.000367434 9 1 0.000270490 0.000400154 0.000168483 10 1 0.000328174 -0.000388936 0.000196808 11 1 -0.000485798 0.000122267 -0.000676864 12 1 -0.000531776 -0.000292503 -0.000277510 13 1 0.000562834 0.000239169 0.000475069 14 1 0.001027091 0.000178695 -0.000389127 15 6 -0.003161137 -0.001735924 0.004022572 16 1 -0.000457913 -0.000159484 0.000529040 17 6 0.000178310 -0.001842517 0.004461666 18 1 0.000676006 -0.000053092 0.000006719 19 3 -0.012190072 0.003510670 -0.005816125 20 1 0.000293396 -0.000580771 -0.000572501 ------------------------------------------------------------------- Cartesian Forces: Max 0.012190072 RMS 0.002461988 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 = 0.000000075 at pt 33 Maximum DWI gradient std dev = 0.001636302 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 4.46469 # 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 -0.997556 -1.200022 -0.405028 2 6 0 0.065224 -0.812764 0.601430 3 6 0 -0.031382 0.792335 0.643615 4 6 0 1.503158 -1.114634 0.153471 5 6 0 1.265704 1.303048 -0.025438 6 6 0 1.847269 0.078169 -0.753087 7 1 0 -1.064068 -2.187293 -0.790513 8 1 0 1.972181 1.683684 0.728409 9 1 0 -0.088374 -1.294794 1.592547 10 1 0 -0.054202 1.191334 1.678861 11 1 0 1.581246 -2.076497 -0.373282 12 1 0 1.058776 2.130144 -0.721296 13 1 0 2.922140 0.169325 -0.950912 14 1 0 1.337466 -0.046725 -1.729076 15 6 0 -1.617099 -0.064902 -0.887399 16 1 0 -2.337852 -0.059936 -1.694284 17 6 0 -1.295712 1.079572 -0.130581 18 1 0 -1.591734 2.073624 -0.357402 19 3 0 -2.115219 -0.164668 1.602874 20 1 0 2.183203 -1.160473 1.019882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514077 0.000000 3 C 2.450026 1.608556 0.000000 4 C 2.563744 1.536049 2.496314 0.000000 5 C 3.395849 2.512125 1.546251 2.435894 0.000000 6 C 3.138144 2.409183 2.447476 1.537218 1.538836 7 H 1.061944 2.258791 3.464296 2.938087 4.265637 8 H 4.291827 3.144019 2.194529 2.895016 1.101035 9 H 2.196793 1.112771 2.293431 2.153223 3.346668 10 H 3.309244 2.278492 1.109710 3.173275 2.158534 11 H 2.723863 2.201229 3.444538 1.099430 3.412020 12 H 3.926644 3.376012 2.200264 3.389879 1.100512 13 H 4.187734 3.396504 3.413789 2.209462 2.210341 14 H 2.921562 2.763453 2.864861 2.170684 2.174722 15 C 1.380222 2.367724 2.365027 3.452731 3.305271 16 H 2.181369 3.407613 3.392925 4.390894 4.198618 17 C 2.315333 2.443138 1.510104 3.567758 2.573295 18 H 3.327473 3.463539 2.253538 4.472621 2.978077 19 Li 2.520476 2.485407 2.485640 4.011964 4.029421 20 H 3.485564 2.186741 2.976478 1.102374 2.829034 6 7 8 9 10 6 C 0.000000 7 H 3.689120 0.000000 8 H 2.188175 5.148825 0.000000 9 H 3.336726 2.725346 3.723433 0.000000 10 H 3.281630 4.304969 2.291723 2.487861 0.000000 11 H 2.203997 2.680307 3.937704 2.695028 4.191026 12 H 2.198485 4.811603 1.770672 4.289525 2.807283 13 H 1.096719 4.633491 2.452718 4.204287 4.101076 14 H 1.108175 3.351164 3.071874 3.824118 3.883756 15 C 3.469921 2.195398 4.307124 3.162241 3.256757 16 H 4.291872 2.639124 5.242713 4.169926 4.261319 17 C 3.356881 3.340895 3.432483 3.172452 2.197252 18 H 3.995641 4.315256 3.746001 4.172365 2.699778 19 Li 4.616365 3.305182 4.570331 2.320645 2.468260 20 H 2.188722 3.857027 2.866831 2.346497 3.312285 11 12 13 14 15 11 H 0.000000 12 H 4.253224 0.000000 13 H 2.678688 2.714712 0.000000 14 H 2.453075 2.414963 1.778597 0.000000 15 C 3.813166 3.464986 4.545722 3.072166 0.000000 16 H 4.601184 4.156951 5.317206 3.675507 1.081931 17 C 4.277448 2.645045 4.392240 3.279841 1.409214 18 H 5.224132 2.675970 4.934944 3.867504 2.203369 19 Li 4.606966 4.554358 5.657593 4.799670 2.541561 20 H 1.772669 3.888985 2.489663 3.084230 4.390932 16 17 18 19 20 16 H 0.000000 17 C 2.197659 0.000000 18 H 2.626029 1.061705 0.000000 19 Li 3.306325 2.285736 3.021038 0.000000 20 H 5.386819 4.294673 5.158143 4.450611 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0048522 1.8344786 1.5655159 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.0989772247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000813 -0.000161 0.000084 Rot= 1.000000 -0.000055 -0.000186 -0.000044 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.414428830285E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.23D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.92D-03 Max=2.42D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.13D-04 Max=5.99D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.33D-05 Max=4.56D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.05D-05 Max=8.52D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.59D-06 Max=1.37D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.35D-07 Max=1.68D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 25 RMS=3.47D-08 Max=2.86D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.49D-09 Max=4.52D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205092 0.000224500 0.002356484 2 6 0.002512143 0.001502122 0.001124262 3 6 0.002086526 -0.002266650 0.001680274 4 6 0.001155508 -0.000320048 -0.004160872 5 6 -0.000172865 -0.000505494 -0.002099209 6 6 0.004963937 0.001113270 -0.001005956 7 1 0.000310220 -0.000009106 0.000221507 8 1 -0.000059736 0.000355351 -0.000351918 9 1 0.000249458 0.000237734 0.000122460 10 1 0.000303092 -0.000268807 0.000162437 11 1 -0.000361323 0.000118277 -0.000659735 12 1 -0.000418052 -0.000254414 -0.000295879 13 1 0.000502445 0.000216424 0.000484461 14 1 0.000957809 0.000176085 -0.000340889 15 6 -0.002428569 -0.001653874 0.004017967 16 1 -0.000377685 -0.000145773 0.000506432 17 6 -0.000108924 -0.001454540 0.004400483 18 1 0.000445750 -0.000064788 0.000064630 19 3 -0.011019349 0.003540179 -0.005700369 20 1 0.000254522 -0.000540448 -0.000526572 ------------------------------------------------------------------- Cartesian Forces: Max 0.011019349 RMS 0.002223918 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.001389053 at pt 71 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 = 0.17850 NET REACTION COORDINATE UP TO THIS POINT = 4.64320 # 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 -0.996052 -1.199969 -0.402079 2 6 0 0.068394 -0.811334 0.602764 3 6 0 -0.028770 0.789837 0.645662 4 6 0 1.504615 -1.115164 0.148133 5 6 0 1.265506 1.302578 -0.028166 6 6 0 1.853467 0.079612 -0.754179 7 1 0 -1.060151 -2.187702 -0.787120 8 1 0 1.971396 1.689261 0.723098 9 1 0 -0.084621 -1.291755 1.594129 10 1 0 -0.049554 1.187612 1.681206 11 1 0 1.576265 -2.074884 -0.383590 12 1 0 1.052782 2.126514 -0.726105 13 1 0 2.929868 0.172600 -0.943337 14 1 0 1.351885 -0.044016 -1.734283 15 6 0 -1.619921 -0.067033 -0.882154 16 1 0 -2.343261 -0.062115 -1.686600 17 6 0 -1.296007 1.077810 -0.124805 18 1 0 -1.586070 2.072734 -0.356044 19 3 0 -2.138956 -0.156619 1.590222 20 1 0 2.187073 -1.168734 1.012100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514527 0.000000 3 C 2.448004 1.604690 0.000000 4 C 2.561886 1.536793 2.495563 0.000000 5 C 3.393700 2.509935 1.546641 2.435926 0.000000 6 C 3.143415 2.412791 2.450875 1.537320 1.538973 7 H 1.062065 2.258269 3.461553 2.933097 4.262247 8 H 4.291786 3.144658 2.194453 2.900564 1.101001 9 H 2.196356 1.112215 2.288173 2.155867 3.344436 10 H 3.307034 2.274364 1.109508 3.173095 2.159757 11 H 2.717100 2.200711 3.441239 1.099512 3.410301 12 H 3.920230 3.371330 2.199592 3.387761 1.100564 13 H 4.194014 3.398027 3.414592 2.209296 2.210088 14 H 2.936631 2.774512 2.875006 2.171215 2.175228 15 C 1.379575 2.368411 2.366476 3.452940 3.306179 16 H 2.181669 3.408606 3.394427 4.391048 4.199523 17 C 2.314116 2.441272 1.510773 3.567508 2.573171 18 H 3.325782 3.460407 2.252649 4.468694 2.971891 19 Li 2.522711 2.505218 2.498170 4.034109 4.042128 20 H 3.483269 2.187257 2.979973 1.102297 2.835282 6 7 8 9 10 6 C 0.000000 7 H 3.692014 0.000000 8 H 2.187973 5.147998 0.000000 9 H 3.339368 2.724836 3.724561 0.000000 10 H 3.283329 4.301939 2.292130 2.481143 0.000000 11 H 2.203640 2.669505 3.943308 2.698742 4.189338 12 H 2.198111 4.804235 1.770659 4.285060 2.809240 13 H 1.096844 4.638500 2.448660 4.203595 4.098223 14 H 1.107914 3.363098 3.070304 3.833892 3.891851 15 C 3.478836 2.195361 4.308012 3.160549 3.257453 16 H 4.301397 2.640749 5.243113 4.168531 4.262044 17 C 3.363286 3.340338 3.430559 3.168127 2.197128 18 H 3.995180 4.314364 3.737268 4.168611 2.700872 19 Li 4.635887 3.307699 4.588482 2.347092 2.486128 20 H 2.188470 3.849670 2.880655 2.348295 3.317012 11 12 13 14 15 11 H 0.000000 12 H 4.247717 0.000000 13 H 2.682674 2.718165 0.000000 14 H 2.449315 2.411864 1.778355 0.000000 15 C 3.807313 3.461118 4.556505 3.091647 0.000000 16 H 4.594754 4.152801 5.330424 3.695498 1.081840 17 C 4.272750 2.641619 4.398570 3.295489 1.410378 18 H 5.215733 2.665216 4.934483 3.874501 2.203757 19 Li 4.623694 4.556891 5.676291 4.821927 2.527858 20 H 1.772610 3.894436 2.484885 3.083042 4.392624 16 17 18 19 20 16 H 0.000000 17 C 2.198949 0.000000 18 H 2.627032 1.061830 0.000000 19 Li 3.284544 2.275015 3.010589 0.000000 20 H 5.388090 4.297832 5.159026 4.480305 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0158993 1.8293868 1.5601069 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.0685999768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000793 -0.000186 0.000098 Rot= 1.000000 -0.000064 -0.000191 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403822874098E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.18D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.92D-03 Max=2.43D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.11D-04 Max=5.80D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.30D-05 Max=4.56D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.05D-05 Max=8.38D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.58D-06 Max=1.36D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.34D-07 Max=1.69D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 26 RMS=3.45D-08 Max=2.54D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.45D-09 Max=4.39D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065855 -0.000109252 0.002088679 2 6 0.002291030 0.000730639 0.000868883 3 6 0.001861908 -0.001565466 0.001406421 4 6 0.001052263 -0.000476245 -0.003878566 5 6 -0.000128276 -0.000214771 -0.002010798 6 6 0.004407548 0.001060571 -0.000674366 7 1 0.000195676 -0.000037102 0.000210300 8 1 -0.000053198 0.000345510 -0.000331534 9 1 0.000230767 0.000146420 0.000089423 10 1 0.000286128 -0.000207181 0.000136486 11 1 -0.000279376 0.000111813 -0.000629140 12 1 -0.000343962 -0.000222714 -0.000297725 13 1 0.000445809 0.000195464 0.000477225 14 1 0.000882609 0.000170629 -0.000293555 15 6 -0.001858887 -0.001570386 0.003858890 16 1 -0.000305743 -0.000130677 0.000467918 17 6 -0.000313001 -0.001198362 0.004291782 18 1 0.000291279 -0.000069196 0.000108928 19 3 -0.009947391 0.003546368 -0.005407994 20 1 0.000218961 -0.000506062 -0.000481258 ------------------------------------------------------------------- Cartesian Forces: Max 0.009947391 RMS 0.002027245 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 = 0.000000022 at pt 68 Maximum DWI gradient std dev = 0.001365344 at pt 71 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 = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 4.82178 # 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 -0.994585 -1.200302 -0.399238 2 6 0 0.071561 -0.810609 0.603864 3 6 0 -0.026201 0.787849 0.647533 4 6 0 1.506064 -1.115922 0.142708 5 6 0 1.265321 1.302420 -0.031003 6 6 0 1.859508 0.081117 -0.754946 7 1 0 -1.057450 -2.188533 -0.783580 8 1 0 1.970573 1.695210 0.717654 9 1 0 -0.080828 -1.289626 1.595372 10 1 0 -0.044728 1.184292 1.683394 11 1 0 1.571954 -2.073223 -0.394276 12 1 0 1.047241 2.123016 -0.731304 13 1 0 2.937423 0.175852 -0.935263 14 1 0 1.366376 -0.041164 -1.739223 15 6 0 -1.622290 -0.069248 -0.876727 16 1 0 -2.348031 -0.064239 -1.678930 17 6 0 -1.296571 1.076176 -0.118672 18 1 0 -1.581998 2.071645 -0.353906 19 3 0 -2.162435 -0.147809 1.577274 20 1 0 2.190732 -1.177222 1.004335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514840 0.000000 3 C 2.446680 1.602041 0.000000 4 C 2.560092 1.537426 2.495401 0.000000 5 C 3.392107 2.508587 1.547004 2.436495 0.000000 6 C 3.148716 2.416256 2.454040 1.537403 1.539069 7 H 1.062201 2.257950 3.459828 2.929182 4.260093 8 H 4.292272 3.146160 2.194385 2.906680 1.100978 9 H 2.195768 1.111651 2.284138 2.158386 3.343039 10 H 3.305432 2.271242 1.109288 3.173272 2.160865 11 H 2.710930 2.200376 3.438778 1.099599 3.408952 12 H 3.914559 3.367608 2.199122 3.386021 1.100618 13 H 4.200216 3.399291 3.415091 2.208957 2.209698 14 H 2.951830 2.785435 2.884984 2.171700 2.175648 15 C 1.378874 2.368733 2.367591 3.452734 3.306814 16 H 2.181758 3.409199 3.395494 4.390723 4.199968 17 C 2.313496 2.440041 1.511305 3.567685 2.573356 18 H 3.324568 3.458175 2.252003 4.465796 2.967018 19 Li 2.525512 2.525385 2.510652 4.056243 4.054532 20 H 3.480919 2.187617 2.983891 1.102239 2.841995 6 7 8 9 10 6 C 0.000000 7 H 3.696049 0.000000 8 H 2.187734 5.148406 0.000000 9 H 3.341831 2.724195 3.726644 0.000000 10 H 3.284602 4.299712 2.292406 2.475747 0.000000 11 H 2.203168 2.660568 3.949224 2.702668 4.188291 12 H 2.197655 4.798116 1.770605 4.281599 2.811471 13 H 1.096991 4.644603 2.444459 4.202568 4.094819 14 H 1.107669 3.376297 3.068597 3.843511 3.899649 15 C 3.487170 2.195243 4.308599 3.158592 3.257958 16 H 4.310250 2.641945 5.243054 4.166874 4.262542 17 C 3.369840 3.340300 3.428830 3.164332 2.196872 18 H 3.995872 4.313802 3.729706 4.165494 2.702072 19 Li 4.654856 3.310465 4.606237 2.374271 2.504085 20 H 2.188196 3.843186 2.895086 2.349881 3.321920 11 12 13 14 15 11 H 0.000000 12 H 4.242326 0.000000 13 H 2.686170 2.721367 0.000000 14 H 2.445487 2.408614 1.778099 0.000000 15 C 3.801561 3.457393 4.566670 3.110757 0.000000 16 H 4.588315 4.148488 5.342912 3.714968 1.081783 17 C 4.268853 2.639062 4.405010 3.311483 1.411643 18 H 5.208548 2.656683 4.935299 3.882779 2.204175 19 Li 4.641109 4.559408 5.694397 4.843865 2.513971 20 H 1.772517 3.900204 2.480000 3.081769 4.393762 16 17 18 19 20 16 H 0.000000 17 C 2.200118 0.000000 18 H 2.627641 1.061962 0.000000 19 Li 3.262559 2.263646 2.998724 0.000000 20 H 5.388786 4.301190 5.160761 4.509769 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0263232 1.8245131 1.5544650 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.0302062202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000771 -0.000210 0.000108 Rot= 1.000000 -0.000072 -0.000192 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.394140505404E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.22D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.91D-03 Max=2.42D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.10D-04 Max=5.59D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.27D-05 Max=4.54D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.05D-05 Max=8.23D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.58D-06 Max=1.34D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.33D-07 Max=1.69D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 25 RMS=3.42D-08 Max=2.17D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.40D-09 Max=4.13D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000956416 -0.000320521 0.001819831 2 6 0.002088665 0.000306265 0.000630439 3 6 0.001678100 -0.001199626 0.001170312 4 6 0.000953557 -0.000565398 -0.003579988 5 6 -0.000126120 -0.000012601 -0.001893877 6 6 0.003930004 0.001008156 -0.000414929 7 1 0.000123048 -0.000055812 0.000199168 8 1 -0.000054604 0.000335797 -0.000309424 9 1 0.000212759 0.000094283 0.000064759 10 1 0.000271595 -0.000177232 0.000117045 11 1 -0.000225635 0.000105268 -0.000590844 12 1 -0.000296757 -0.000197978 -0.000289363 13 1 0.000394806 0.000177281 0.000459633 14 1 0.000808218 0.000163057 -0.000250180 15 6 -0.001426587 -0.001487082 0.003587067 16 1 -0.000244429 -0.000115613 0.000420480 17 6 -0.000441447 -0.001044666 0.004131213 18 1 0.000192714 -0.000070672 0.000138372 19 3 -0.008981812 0.003531514 -0.004971236 20 1 0.000187509 -0.000474420 -0.000438478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008981812 RMS 0.001850167 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 = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.001447748 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 = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 5.00040 # 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 -0.993128 -1.200927 -0.396554 2 6 0 0.074723 -0.810330 0.604714 3 6 0 -0.023658 0.786097 0.649244 4 6 0 1.507503 -1.116852 0.137236 5 6 0 1.265096 1.302508 -0.033915 6 6 0 1.865429 0.082685 -0.755425 7 1 0 -1.055577 -2.189715 -0.779930 8 1 0 1.969605 1.701541 0.712109 9 1 0 -0.077013 -1.288075 1.596319 10 1 0 -0.039715 1.181060 1.685480 11 1 0 1.568072 -2.071514 -0.405230 12 1 0 1.041886 2.119589 -0.736789 13 1 0 2.944811 0.179104 -0.926799 14 1 0 1.380892 -0.038194 -1.743883 15 6 0 -1.624288 -0.071545 -0.871268 16 1 0 -2.352196 -0.066291 -1.671452 17 6 0 -1.297349 1.074571 -0.112242 18 1 0 -1.579002 2.070390 -0.351133 19 3 0 -2.185690 -0.138209 1.564414 20 1 0 2.194189 -1.185941 0.996604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.445777 1.600075 0.000000 4 C 2.558350 1.537969 2.495560 0.000000 5 C 3.390910 2.507772 1.547345 2.437490 0.000000 6 C 3.154012 2.419521 2.456936 1.537480 1.539137 7 H 1.062346 2.257769 3.458735 2.926023 4.258836 8 H 4.293162 3.148270 2.194331 2.913306 1.100959 9 H 2.195086 1.111101 2.280786 2.160771 3.342162 10 H 3.304198 2.268653 1.109071 3.173537 2.161851 11 H 2.705132 2.200151 3.436781 1.099691 3.407888 12 H 3.909330 3.364440 2.198789 3.384563 1.100671 13 H 4.206306 3.400282 3.415284 2.208513 2.209235 14 H 2.967021 2.796101 2.894697 2.172128 2.175978 15 C 1.378122 2.368748 2.368443 3.452225 3.307223 16 H 2.181703 3.409466 3.396216 4.390023 4.199993 17 C 2.313282 2.439151 1.511743 3.568160 2.573755 18 H 3.323677 3.456443 2.251502 4.463578 2.962966 19 Li 2.529223 2.546023 2.523145 4.078510 4.066725 20 H 3.478520 2.187875 2.988049 1.102190 2.849133 6 7 8 9 10 6 C 0.000000 7 H 3.700902 0.000000 8 H 2.187510 5.149736 0.000000 9 H 3.344064 2.723436 3.729381 0.000000 10 H 3.285425 4.297947 2.292535 2.471026 0.000000 11 H 2.202642 2.652905 3.955455 2.706710 4.187516 12 H 2.197168 4.792840 1.770518 4.278727 2.813909 13 H 1.097147 4.651449 2.440258 4.201210 4.090882 14 H 1.107445 3.390373 3.066782 3.852874 3.907075 15 C 3.495043 2.195089 4.308942 3.156421 3.258351 16 H 4.318525 2.642908 5.242571 4.165038 4.262915 17 C 3.376490 3.340632 3.427190 3.160775 2.196540 18 H 3.997315 4.313506 3.722788 4.162671 2.703351 19 Li 4.673543 3.313877 4.623590 2.402025 2.521971 20 H 2.187944 3.837267 2.910142 2.351265 3.326796 11 12 13 14 15 11 H 0.000000 12 H 4.236998 0.000000 13 H 2.689374 2.724465 0.000000 14 H 2.441601 2.405242 1.777832 0.000000 15 C 3.795817 3.453641 4.576306 3.129485 0.000000 16 H 4.581783 4.143846 5.354719 3.733897 1.081745 17 C 4.265481 2.637070 4.411494 3.327683 1.413008 18 H 5.202151 2.649567 4.936927 3.891896 2.204649 19 Li 4.659173 4.561845 5.712169 4.865731 2.500433 20 H 1.772400 3.906275 2.475129 3.080428 4.394495 16 17 18 19 20 16 H 0.000000 17 C 2.201228 0.000000 18 H 2.628017 1.062099 0.000000 19 Li 3.240945 2.251924 2.985851 0.000000 20 H 5.389040 4.304682 5.163048 4.539106 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0362269 1.8197796 1.5487075 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.9875751657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000753 -0.000232 0.000109 Rot= 1.000000 -0.000079 -0.000190 -0.000059 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.385311373153E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.26D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.91D-03 Max=2.41D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.09D-04 Max=5.80D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.25D-05 Max=4.65D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.04D-05 Max=8.05D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.57D-06 Max=1.33D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.33D-07 Max=1.70D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 24 RMS=3.39D-08 Max=2.11D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.35D-09 Max=3.72D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875399 -0.000440711 0.001546626 2 6 0.001899662 0.000063259 0.000423547 3 6 0.001512053 -0.001008182 0.000980011 4 6 0.000863999 -0.000603086 -0.003280431 5 6 -0.000151241 0.000117665 -0.001761113 6 6 0.003519551 0.000955779 -0.000216367 7 1 0.000078576 -0.000066623 0.000185018 8 1 -0.000059855 0.000324470 -0.000287355 9 1 0.000194571 0.000061211 0.000045092 10 1 0.000256214 -0.000162084 0.000102102 11 1 -0.000188170 0.000099554 -0.000548799 12 1 -0.000265946 -0.000179263 -0.000275275 13 1 0.000349491 0.000161957 0.000436798 14 1 0.000738268 0.000154115 -0.000211862 15 6 -0.001098690 -0.001404189 0.003248019 16 1 -0.000193556 -0.000101483 0.000369791 17 6 -0.000511513 -0.000958892 0.003921966 18 1 0.000131820 -0.000071150 0.000153528 19 3 -0.008110804 0.003500716 -0.004432588 20 1 0.000160172 -0.000443062 -0.000398707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008110804 RMS 0.001684321 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 = 0.000000033 at pt 45 Maximum DWI gradient std dev = 0.001581556 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 5.17903 # 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 -0.991644 -1.201765 -0.394084 2 6 0 0.077879 -0.810359 0.605317 3 6 0 -0.021146 0.784417 0.650831 4 6 0 1.508938 -1.117907 0.131736 5 6 0 1.264789 1.302783 -0.036878 6 6 0 1.871272 0.084319 -0.755648 7 1 0 -1.054239 -2.191173 -0.776252 8 1 0 1.968420 1.708252 0.706471 9 1 0 -0.073204 -1.286958 1.596984 10 1 0 -0.034542 1.177749 1.687505 11 1 0 1.564479 -2.069747 -0.416388 12 1 0 1.036524 2.116163 -0.742498 13 1 0 2.952062 0.182392 -0.917989 14 1 0 1.395459 -0.035124 -1.748280 15 6 0 -1.625982 -0.073929 -0.865888 16 1 0 -2.355812 -0.068266 -1.664276 17 6 0 -1.298290 1.072920 -0.105571 18 1 0 -1.576696 2.068976 -0.347892 19 3 0 -2.208781 -0.127755 1.551980 20 1 0 2.197464 -1.194873 0.988903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515216 0.000000 3 C 2.445124 1.598495 0.000000 4 C 2.556644 1.538439 2.495887 0.000000 5 C 3.389962 2.507297 1.547668 2.438806 0.000000 6 C 3.159276 2.422587 2.459586 1.537557 1.539190 7 H 1.062497 2.257670 3.458032 2.923392 4.258203 8 H 4.294345 3.150838 2.194297 2.920380 1.100940 9 H 2.194343 1.110575 2.277830 2.163031 3.341630 10 H 3.303202 2.266350 1.108865 3.173764 2.162728 11 H 2.699566 2.199982 3.435028 1.099784 3.407022 12 H 3.904293 3.361567 2.198541 3.383292 1.100724 13 H 4.212266 3.401021 3.415201 2.208010 2.208737 14 H 2.982140 2.806497 2.904161 2.172500 2.176227 15 C 1.377315 2.368526 2.369112 3.451502 3.307439 16 H 2.181550 3.409487 3.396683 4.389043 4.199637 17 C 2.313323 2.438430 1.512110 3.568833 2.574283 18 H 3.322975 3.454966 2.251062 4.461771 2.959362 19 Li 2.534184 2.567282 2.535720 4.101089 4.078799 20 H 3.476077 2.188065 2.992342 1.102146 2.856640 6 7 8 9 10 6 C 0.000000 7 H 3.706332 0.000000 8 H 2.187324 5.151743 0.000000 9 H 3.346082 2.722551 3.732631 0.000000 10 H 3.285835 4.296454 2.292535 2.466672 0.000000 11 H 2.202094 2.646116 3.961977 2.710799 4.186820 12 H 2.196672 4.788066 1.770405 4.276203 2.816508 13 H 1.097306 4.658792 2.436117 4.199561 4.086457 14 H 1.107241 3.405056 3.064873 3.861975 3.914151 15 C 3.502568 2.194915 4.309084 3.154092 3.258710 16 H 4.326329 2.643750 5.241702 4.163091 4.263248 17 C 3.383202 3.341210 3.425559 3.157302 2.196171 18 H 3.999202 4.313389 3.716134 4.159967 2.704694 19 Li 4.692223 3.318333 4.640563 2.430323 2.539690 20 H 2.187736 3.831704 2.925810 2.352483 3.331550 11 12 13 14 15 11 H 0.000000 12 H 4.231658 0.000000 13 H 2.692419 2.727554 0.000000 14 H 2.437662 2.401763 1.777557 0.000000 15 C 3.790038 3.449734 4.585510 3.147893 0.000000 16 H 4.575132 4.138762 5.365939 3.752358 1.081715 17 C 4.262443 2.635411 4.417981 3.344031 1.414470 18 H 5.196220 2.643267 4.939014 3.901542 2.205173 19 Li 4.677960 4.564188 5.729855 4.887827 2.487697 20 H 1.772263 3.912607 2.470327 3.079026 4.394941 16 17 18 19 20 16 H 0.000000 17 C 2.202322 0.000000 18 H 2.628249 1.062241 0.000000 19 Li 3.220165 2.240109 2.972318 0.000000 20 H 5.388963 4.308254 5.165657 4.568456 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0456399 1.8151023 1.5429007 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.9426923115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000739 -0.000255 0.000101 Rot= 1.000000 -0.000087 -0.000186 -0.000063 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377285906686E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.31D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.90D-03 Max=2.39D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.07D-04 Max=6.02D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.23D-05 Max=4.77D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.04D-05 Max=7.90D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.57D-06 Max=1.31D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.32D-07 Max=1.70D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 24 RMS=3.35D-08 Max=2.12D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=3.14D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818762 -0.000499731 0.001270021 2 6 0.001720650 -0.000087720 0.000250108 3 6 0.001351721 -0.000905731 0.000831665 4 6 0.000785439 -0.000604072 -0.002987793 5 6 -0.000192635 0.000193032 -0.001620394 6 6 0.003161995 0.000903403 -0.000065524 7 1 0.000052551 -0.000071391 0.000166601 8 1 -0.000066621 0.000310762 -0.000265920 9 1 0.000176058 0.000036706 0.000028442 10 1 0.000238826 -0.000153034 0.000090156 11 1 -0.000159303 0.000094709 -0.000505212 12 1 -0.000244577 -0.000165143 -0.000258016 13 1 0.000309160 0.000149135 0.000412018 14 1 0.000674086 0.000144419 -0.000178510 15 6 -0.000847727 -0.001322052 0.002880414 16 1 -0.000151991 -0.000088775 0.000319822 17 6 -0.000541752 -0.000912595 0.003673867 18 1 0.000095085 -0.000071285 0.000156608 19 3 -0.007316248 0.003460070 -0.003836707 20 1 0.000136520 -0.000410707 -0.000361647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316248 RMS 0.001527494 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.001752389 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 5.35766 # 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 -0.990095 -1.202763 -0.391894 2 6 0 0.081025 -0.810632 0.605676 3 6 0 -0.018680 0.782710 0.652330 4 6 0 1.510382 -1.119048 0.126220 5 6 0 1.264360 1.303190 -0.039873 6 6 0 1.877074 0.086021 -0.755638 7 1 0 -1.053212 -2.192844 -0.772664 8 1 0 1.966962 1.715327 0.700744 9 1 0 -0.069432 -1.286240 1.597357 10 1 0 -0.029254 1.174273 1.689499 11 1 0 1.561122 -2.067906 -0.427702 12 1 0 1.031025 2.112676 -0.748391 13 1 0 2.959206 0.185755 -0.908836 14 1 0 1.410128 -0.031964 -1.752439 15 6 0 -1.627426 -0.076405 -0.860663 16 1 0 -2.358938 -0.070173 -1.657467 17 6 0 -1.299365 1.071166 -0.098711 18 1 0 -1.574804 2.067395 -0.344352 19 3 0 -2.231751 -0.116353 1.540264 20 1 0 2.200577 -1.203978 0.981235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515325 0.000000 3 C 2.444617 1.597140 0.000000 4 C 2.554963 1.538850 2.496298 0.000000 5 C 3.389142 2.507042 1.547978 2.440358 0.000000 6 C 3.164479 2.425480 2.462038 1.537637 1.539232 7 H 1.062653 2.257615 3.457569 2.921138 4.257978 8 H 4.295730 3.153770 2.194287 2.927836 1.100918 9 H 2.193561 1.110077 2.275127 2.165181 3.341357 10 H 3.302379 2.264217 1.108671 3.173899 2.163512 11 H 2.694153 2.199839 3.433403 1.099880 3.406283 12 H 3.899250 3.358828 2.198343 3.382125 1.100777 13 H 4.218078 3.401537 3.414879 2.207474 2.208225 14 H 2.997153 2.816655 2.913435 2.172824 2.176411 15 C 1.376451 2.368131 2.369660 3.450635 3.307477 16 H 2.181323 3.409329 3.396967 4.387861 4.198932 17 C 2.313516 2.437787 1.512423 3.569637 2.574875 18 H 3.322360 3.453602 2.250625 4.460183 2.955938 19 Li 2.540714 2.589288 2.548415 4.124133 4.090810 20 H 3.473596 2.188210 2.996700 1.102103 2.864447 6 7 8 9 10 6 C 0.000000 7 H 3.712154 0.000000 8 H 2.187182 5.154240 0.000000 9 H 3.347920 2.721535 3.736338 0.000000 10 H 3.285889 4.295138 2.292434 2.462565 0.000000 11 H 2.201538 2.639952 3.968747 2.714879 4.186115 12 H 2.196174 4.783527 1.770271 4.273893 2.819237 13 H 1.097464 4.666451 2.432054 4.197668 4.081593 14 H 1.107055 3.420147 3.062874 3.870845 3.920939 15 C 3.509833 2.194716 4.309052 3.151651 3.259091 16 H 4.333762 2.644529 5.240476 4.161074 4.263597 17 C 3.389959 3.341941 3.423881 3.153846 2.195793 18 H 4.001307 4.313369 3.709486 4.157313 2.706093 19 Li 4.711110 3.324215 4.657149 2.459170 2.557142 20 H 2.187574 3.826377 2.942039 2.353574 3.336145 11 12 13 14 15 11 H 0.000000 12 H 4.226240 0.000000 13 H 2.695388 2.730687 0.000000 14 H 2.433678 2.398189 1.777275 0.000000 15 C 3.784226 3.445583 4.594370 3.166066 0.000000 16 H 4.568384 4.133170 5.376672 3.770457 1.081687 17 C 4.259624 2.633921 4.424441 3.360516 1.416021 18 H 5.190539 2.637355 4.941301 3.911501 2.205726 19 Li 4.697588 4.566422 5.747642 4.910427 2.476137 20 H 1.772111 3.919139 2.465612 3.077564 4.395181 16 17 18 19 20 16 H 0.000000 17 C 2.203423 0.000000 18 H 2.628372 1.062393 0.000000 19 Li 3.200593 2.228404 2.958397 0.000000 20 H 5.388640 4.311862 5.168420 4.597931 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0545488 1.8104118 1.5370850 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8965610349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000729 -0.000280 0.000084 Rot= 1.000000 -0.000096 -0.000180 -0.000069 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370017670054E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.35D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.89D-03 Max=2.36D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.06D-04 Max=6.23D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.21D-05 Max=4.88D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.04D-05 Max=8.13D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.56D-06 Max=1.29D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.32D-07 Max=1.71D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 24 RMS=3.31D-08 Max=2.12D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.22D-09 Max=3.10D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781507 -0.000520950 0.000994058 2 6 0.001550856 -0.000191841 0.000105798 3 6 0.001193096 -0.000849123 0.000716385 4 6 0.000718295 -0.000580441 -0.002705378 5 6 -0.000242772 0.000228274 -0.001476322 6 6 0.002845336 0.000851244 0.000049429 7 1 0.000038612 -0.000071886 0.000144048 8 1 -0.000073744 0.000294599 -0.000245100 9 1 0.000157448 0.000016126 0.000013810 10 1 0.000219580 -0.000146323 0.000080237 11 1 -0.000134722 0.000090392 -0.000461265 12 1 -0.000228439 -0.000154224 -0.000238944 13 1 0.000272962 0.000138348 0.000387057 14 1 0.000615645 0.000134412 -0.000149476 15 6 -0.000655027 -0.001241609 0.002513295 16 1 -0.000118567 -0.000077707 0.000273157 17 6 -0.000548215 -0.000886290 0.003400468 18 1 0.000073319 -0.000071215 0.000150623 19 3 -0.006581223 0.003415272 -0.003225123 20 1 0.000116053 -0.000377059 -0.000326756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581223 RMS 0.001380142 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.001958857 at pt 72 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 = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 5.53629 # 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 -0.988443 -1.203886 -0.390055 2 6 0 0.084155 -0.811130 0.605791 3 6 0 -0.016287 0.780911 0.653769 4 6 0 1.511850 -1.120244 0.120705 5 6 0 1.263772 1.303683 -0.042880 6 6 0 1.882857 0.087795 -0.755410 7 1 0 -1.052323 -2.194673 -0.769308 8 1 0 1.965183 1.722735 0.694943 9 1 0 -0.065731 -1.285940 1.597414 10 1 0 -0.023905 1.170583 1.691482 11 1 0 1.557999 -2.065979 -0.439121 12 1 0 1.025299 2.109078 -0.754430 13 1 0 2.966261 0.189229 -0.899330 14 1 0 1.424945 -0.028722 -1.756376 15 6 0 -1.628664 -0.078983 -0.855646 16 1 0 -2.361641 -0.072023 -1.651055 17 6 0 -1.300555 1.069273 -0.091712 18 1 0 -1.573135 2.065640 -0.340665 19 3 0 -2.254586 -0.103888 1.529507 20 1 0 2.203543 -1.213195 0.973616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515398 0.000000 3 C 2.444192 1.595927 0.000000 4 C 2.553299 1.539212 2.496748 0.000000 5 C 3.388348 2.506931 1.548278 2.442074 0.000000 6 C 3.169587 2.428221 2.464334 1.537719 1.539268 7 H 1.062813 2.257581 3.457256 2.919162 4.257991 8 H 4.297236 3.157005 2.194300 2.935607 1.100893 9 H 2.192752 1.109607 2.272615 2.167230 3.341301 10 H 3.301702 2.262209 1.108490 3.173921 2.164219 11 H 2.688862 2.199705 3.431846 1.099977 3.405613 12 H 3.894053 3.356123 2.198171 3.380993 1.100833 13 H 4.223720 3.401858 3.414352 2.206921 2.207710 14 H 3.012023 2.826608 2.922578 2.173109 2.176545 15 C 1.375524 2.367612 2.370129 3.449683 3.307346 16 H 2.181034 3.409039 3.397115 4.386551 4.197905 17 C 2.313800 2.437180 1.512693 3.570535 2.575482 18 H 3.321762 3.452274 2.250157 4.458683 2.952507 19 Li 2.549085 2.612116 2.561203 4.147739 4.102743 20 H 3.471089 2.188323 3.001067 1.102061 2.872474 6 7 8 9 10 6 C 0.000000 7 H 3.718217 0.000000 8 H 2.187082 5.157079 0.000000 9 H 3.349615 2.720392 3.740480 0.000000 10 H 3.285643 4.293959 2.292256 2.458679 0.000000 11 H 2.200981 2.634268 3.975708 2.718903 4.185359 12 H 2.195675 4.779017 1.770120 4.271728 2.822071 13 H 1.097619 4.674282 2.428066 4.195572 4.076329 14 H 1.106884 3.435478 3.060788 3.879513 3.927497 15 C 3.516908 2.194486 4.308857 3.149128 3.259529 16 H 4.340908 2.645266 5.238919 4.159008 4.263992 17 C 3.396749 3.342767 3.422117 3.150391 2.195423 18 H 4.003469 4.313380 3.702670 4.154697 2.707557 19 Li 4.730329 3.331871 4.673275 2.488563 2.574188 20 H 2.187452 3.821224 2.958742 2.354574 3.340547 11 12 13 14 15 11 H 0.000000 12 H 4.220698 0.000000 13 H 2.698325 2.733889 0.000000 14 H 2.429667 2.394536 1.776988 0.000000 15 C 3.778422 3.441129 4.602953 3.184081 0.000000 16 H 4.561603 4.127044 5.387010 3.788298 1.081656 17 C 4.256974 2.632486 4.430851 3.377136 1.417653 18 H 5.184976 2.631529 4.943596 3.921617 2.206286 19 Li 4.718167 4.568503 5.765623 4.933723 2.466040 20 H 1.771947 3.925799 2.460987 3.076044 4.395276 16 17 18 19 20 16 H 0.000000 17 C 2.204542 0.000000 18 H 2.628396 1.062556 0.000000 19 Li 3.182522 2.216942 2.944277 0.000000 20 H 5.388142 4.315471 5.171208 4.627579 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0629217 1.8056624 1.5312898 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8497300406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000721 -0.000307 0.000060 Rot= 1.000000 -0.000105 -0.000171 -0.000075 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.363455837405E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.39D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.88D-03 Max=2.32D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.03D-04 Max=6.41D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.18D-05 Max=4.97D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.04D-05 Max=8.31D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.55D-06 Max=1.26D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.31D-07 Max=1.71D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 24 RMS=3.27D-08 Max=2.11D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.15D-09 Max=3.10D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758562 -0.000520631 0.000724173 2 6 0.001391192 -0.000270956 -0.000015347 3 6 0.001036916 -0.000816735 0.000624851 4 6 0.000662607 -0.000541536 -0.002434427 5 6 -0.000296107 0.000235584 -0.001331920 6 6 0.002560971 0.000799733 0.000138000 7 1 0.000032620 -0.000069576 0.000118260 8 1 -0.000080636 0.000276347 -0.000224731 9 1 0.000139111 -0.000002187 0.000000717 10 1 0.000199210 -0.000140644 0.000071744 11 1 -0.000112202 0.000086197 -0.000417702 12 1 -0.000215051 -0.000145347 -0.000218865 13 1 0.000240187 0.000129165 0.000362677 14 1 0.000562317 0.000124395 -0.000123984 15 6 -0.000509349 -0.001164266 0.002166598 16 1 -0.000092410 -0.000068356 0.000231409 17 6 -0.000542945 -0.000868226 0.003115863 18 1 0.000060503 -0.000070942 0.000138638 19 3 -0.005893871 0.003370435 -0.002632404 20 1 0.000098376 -0.000342456 -0.000293550 ------------------------------------------------------------------- Cartesian Forces: Max 0.005893871 RMS 0.001243697 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 = 0.000000048 at pt 68 Maximum DWI gradient std dev = 0.002202439 at pt 72 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 = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 5.71491 # 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 -0.986651 -1.205114 -0.388645 2 6 0 0.087260 -0.811851 0.605652 3 6 0 -0.013998 0.778973 0.655168 4 6 0 1.513360 -1.121468 0.115215 5 6 0 1.262992 1.304224 -0.045875 6 6 0 1.888630 0.089643 -0.754970 7 1 0 -1.051431 -2.196613 -0.766344 8 1 0 1.963041 1.730429 0.689097 9 1 0 -0.062141 -1.286100 1.597122 10 1 0 -0.018553 1.166644 1.693469 11 1 0 1.555155 -2.063965 -0.450573 12 1 0 1.019294 2.105336 -0.760570 13 1 0 2.973232 0.192847 -0.889462 14 1 0 1.439934 -0.025411 -1.760096 15 6 0 -1.629739 -0.081669 -0.850869 16 1 0 -2.363993 -0.073833 -1.645040 17 6 0 -1.301858 1.067214 -0.084623 18 1 0 -1.571566 2.063701 -0.336968 19 3 0 -2.277214 -0.090234 1.519903 20 1 0 2.206372 -1.222439 0.966087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515443 0.000000 3 C 2.443809 1.594812 0.000000 4 C 2.551651 1.539529 2.497208 0.000000 5 C 3.387501 2.506912 1.548565 2.443894 0.000000 6 C 3.174559 2.430826 2.466507 1.537803 1.539301 7 H 1.062979 2.257555 3.457033 2.917402 4.258109 8 H 4.298793 3.160491 2.194334 2.943615 1.100864 9 H 2.191928 1.109165 2.270269 2.169183 3.341436 10 H 3.301158 2.260306 1.108322 3.173814 2.164856 11 H 2.683699 2.199572 3.430336 1.100075 3.404973 12 H 3.888602 3.353391 2.198010 3.379847 1.100890 13 H 4.229159 3.402001 3.413644 2.206360 2.207197 14 H 3.026696 2.836366 2.931629 2.173367 2.176647 15 C 1.374533 2.367004 2.370543 3.448706 3.307055 16 H 2.180687 3.408655 3.397163 4.385191 4.196594 17 C 2.314143 2.436599 1.512930 3.571514 2.576069 18 H 3.321136 3.450947 2.249639 4.457189 2.948942 19 Li 2.559505 2.635778 2.573991 4.171934 4.114515 20 H 3.468572 2.188408 3.005390 1.102018 2.880636 6 7 8 9 10 6 C 0.000000 7 H 3.724386 0.000000 8 H 2.187017 5.160136 0.000000 9 H 3.351196 2.719136 3.745039 0.000000 10 H 3.285138 4.292903 2.292014 2.455023 0.000000 11 H 2.200430 2.628992 3.982794 2.722825 4.184532 12 H 2.195176 4.774380 1.769956 4.269667 2.824991 13 H 1.097771 4.682157 2.424147 4.193313 4.070698 14 H 1.106727 3.450878 3.058620 3.887991 3.933864 15 C 3.523843 2.194214 4.308510 3.146534 3.260040 16 H 4.347845 2.645963 5.237058 4.156890 4.264448 17 C 3.403560 3.343654 3.420242 3.146943 2.195078 18 H 4.005570 4.313372 3.695582 4.152136 2.709102 19 Li 4.749911 3.341601 4.688796 2.518453 2.590640 20 H 2.187363 3.816230 2.975797 2.355506 3.344711 11 12 13 14 15 11 H 0.000000 12 H 4.215012 0.000000 13 H 2.701253 2.737170 0.000000 14 H 2.425661 2.390831 1.776695 0.000000 15 C 3.772703 3.436353 4.611311 3.201992 0.000000 16 H 4.554899 4.120401 5.397035 3.805975 1.081619 17 C 4.254495 2.631035 4.437192 3.393885 1.419356 18 H 5.179471 2.625591 4.945759 3.931769 2.206828 19 Li 4.739772 4.570344 5.783801 4.957799 2.457611 20 H 1.771772 3.932504 2.456455 3.074472 4.395275 16 17 18 19 20 16 H 0.000000 17 C 2.205680 0.000000 18 H 2.628316 1.062735 0.000000 19 Li 3.166175 2.205789 2.930075 0.000000 20 H 5.387534 4.319049 5.173924 4.657375 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0707228 1.8008331 1.5255420 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8025645157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000713 -0.000336 0.000029 Rot= 1.000000 -0.000115 -0.000159 -0.000082 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357542938842E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.41D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.87D-03 Max=2.27D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.00D-04 Max=6.57D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.15D-05 Max=5.05D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.03D-05 Max=8.46D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.54D-06 Max=1.24D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.30D-07 Max=1.71D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 22 RMS=3.23D-08 Max=2.09D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=5.07D-09 Max=3.09D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745229 -0.000509118 0.000466071 2 6 0.001243204 -0.000335128 -0.000118681 3 6 0.000886138 -0.000797433 0.000549421 4 6 0.000618375 -0.000494282 -0.002175741 5 6 -0.000348105 0.000224721 -0.001189707 6 6 0.002303497 0.000749464 0.000207261 7 1 0.000031806 -0.000065575 0.000090470 8 1 -0.000086930 0.000256626 -0.000204737 9 1 0.000121387 -0.000018594 -0.000011063 10 1 0.000178576 -0.000135681 0.000064301 11 1 -0.000090712 0.000081798 -0.000375143 12 1 -0.000202974 -0.000137651 -0.000198394 13 1 0.000210375 0.000121235 0.000339096 14 1 0.000513341 0.000114570 -0.000101367 15 6 -0.000404000 -0.001091376 0.001852678 16 1 -0.000072906 -0.000060706 0.000195506 17 6 -0.000533566 -0.000852065 0.002832117 18 1 0.000052795 -0.000070465 0.000123306 19 3 -0.005248773 0.003327221 -0.002083665 20 1 0.000083243 -0.000307560 -0.000261731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248773 RMS 0.001119671 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 = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.002482766 at pt 72 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 = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 5.89352 # 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 -0.984689 -1.206435 -0.387741 2 6 0 0.090332 -0.812807 0.605243 3 6 0 -0.011845 0.776862 0.656535 4 6 0 1.514934 -1.122697 0.109790 5 6 0 1.261994 1.304780 -0.048827 6 6 0 1.894389 0.091562 -0.754318 7 1 0 -1.050415 -2.198626 -0.763937 8 1 0 1.960499 1.738350 0.683251 9 1 0 -0.058705 -1.286767 1.596445 10 1 0 -0.013255 1.162424 1.695464 11 1 0 1.552662 -2.061871 -0.461968 12 1 0 1.012990 2.101435 -0.766758 13 1 0 2.980105 0.196635 -0.879240 14 1 0 1.455080 -0.022044 -1.763585 15 6 0 -1.630702 -0.084472 -0.846348 16 1 0 -2.366090 -0.075627 -1.639398 17 6 0 -1.303278 1.064977 -0.077490 18 1 0 -1.570019 2.061570 -0.333373 19 3 0 -2.299508 -0.075274 1.511596 20 1 0 2.209070 -1.231611 0.958710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515464 0.000000 3 C 2.443442 1.593775 0.000000 4 C 2.550032 1.539804 2.497661 0.000000 5 C 3.386539 2.506946 1.548838 2.445768 0.000000 6 C 3.179350 2.433293 2.468577 1.537886 1.539331 7 H 1.063149 2.257532 3.456862 2.915825 4.258224 8 H 4.300339 3.164177 2.194382 2.951775 1.100832 9 H 2.191095 1.108752 2.268081 2.171037 3.341749 10 H 3.300745 2.258506 1.108167 3.173563 2.165428 11 H 2.678700 2.199434 3.428868 1.100172 3.404337 12 H 3.882831 3.350596 2.197849 3.378655 1.100948 13 H 4.234356 3.401978 3.412775 2.205798 2.206689 14 H 3.041086 2.845908 2.940596 2.173604 2.176727 15 C 1.373482 2.366336 2.370918 3.447772 3.306623 16 H 2.180284 3.408204 3.397134 4.383875 4.195049 17 C 2.314533 2.436051 1.513143 3.572577 2.576616 18 H 3.320455 3.449610 2.249066 4.455657 2.945165 19 Li 2.572110 2.660218 2.586632 4.196679 4.125987 20 H 3.466074 2.188467 3.009608 1.101977 2.888834 6 7 8 9 10 6 C 0.000000 7 H 3.730539 0.000000 8 H 2.186981 5.163307 0.000000 9 H 3.352679 2.717789 3.749992 0.000000 10 H 3.284400 4.291970 2.291718 2.451613 0.000000 11 H 2.199891 2.624099 3.989930 2.726601 4.183621 12 H 2.194678 4.769504 1.769783 4.267689 2.827977 13 H 1.097919 4.689953 2.420302 4.190927 4.064733 14 H 1.106580 3.466166 3.056378 3.896264 3.940051 15 C 3.530683 2.193894 4.308025 3.143871 3.260628 16 H 4.354653 2.646613 5.234939 4.154704 4.264963 17 C 3.410382 3.344585 3.418245 3.143520 2.194772 18 H 4.007524 4.313310 3.688164 4.149654 2.710748 19 Li 4.769798 3.353640 4.703514 2.548747 2.606272 20 H 2.187299 3.811414 2.993048 2.356386 3.348573 11 12 13 14 15 11 H 0.000000 12 H 4.209188 0.000000 13 H 2.704174 2.740522 0.000000 14 H 2.421699 2.387106 1.776398 0.000000 15 C 3.767182 3.431272 4.619486 3.219825 0.000000 16 H 4.548420 4.113305 5.406826 3.823563 1.081574 17 C 4.252222 2.629530 4.443443 3.410729 1.421120 18 H 5.174016 2.619417 4.947685 3.941850 2.207334 19 Li 4.762429 4.571826 5.802098 4.982627 2.450976 20 H 1.771589 3.939168 2.452028 3.072856 4.395226 16 17 18 19 20 16 H 0.000000 17 C 2.206831 0.000000 18 H 2.628125 1.062932 0.000000 19 Li 3.151697 2.194958 2.915847 0.000000 20 H 5.386888 4.322571 5.176489 4.687225 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0779204 1.7959236 1.5198675 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.7553551463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000702 -0.000369 -0.000004 Rot= 1.000000 -0.000125 -0.000146 -0.000090 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352215583919E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.44D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.86D-03 Max=2.22D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.97D-04 Max=6.69D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.12D-05 Max=5.11D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.03D-05 Max=8.56D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-06 Max=1.21D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.29D-07 Max=1.71D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 22 RMS=3.22D-08 Max=2.07D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.98D-09 Max=3.09D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737277 -0.000492386 0.000225242 2 6 0.001108245 -0.000388588 -0.000208178 3 6 0.000744240 -0.000785135 0.000484600 4 6 0.000585363 -0.000443552 -0.001930457 5 6 -0.000394969 0.000203222 -0.001052114 6 6 0.002070021 0.000701095 0.000262094 7 1 0.000034239 -0.000060662 0.000061975 8 1 -0.000092331 0.000236160 -0.000185188 9 1 0.000104564 -0.000032997 -0.000021648 10 1 0.000158425 -0.000131401 0.000057660 11 1 -0.000069890 0.000077006 -0.000334190 12 1 -0.000191404 -0.000130554 -0.000178100 13 1 0.000183319 0.000114290 0.000316314 14 1 0.000468095 0.000105085 -0.000081185 15 6 -0.000334093 -0.001023766 0.001577943 16 1 -0.000059504 -0.000054671 0.000165818 17 6 -0.000523609 -0.000834735 0.002557870 18 1 0.000047869 -0.000069797 0.000106648 19 3 -0.004646362 0.003284522 -0.001593896 20 1 0.000070503 -0.000273138 -0.000231207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646362 RMS 0.001009149 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= -0.0000449847 Current lowest Hessian eigenvalue = 0.0000323918 Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 34 Maximum DWI gradient std dev = 0.002793650 at pt 72 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 = 0.17860 NET REACTION COORDINATE UP TO THIS POINT = 6.07212 # 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 -0.982537 -1.207841 -0.387414 2 6 0 0.093358 -0.814010 0.604546 3 6 0 -0.009858 0.774554 0.657868 4 6 0 1.516596 -1.123911 0.104478 5 6 0 1.260762 1.305324 -0.051703 6 6 0 1.900119 0.093549 -0.753453 7 1 0 -1.049174 -2.200674 -0.762249 8 1 0 1.957536 1.746427 0.677467 9 1 0 -0.055469 -1.287977 1.595348 10 1 0 -0.008071 1.157896 1.697466 11 1 0 1.550612 -2.059712 -0.473194 12 1 0 1.006395 2.097376 -0.772931 13 1 0 2.986855 0.200608 -0.868697 14 1 0 1.470336 -0.018644 -1.766821 15 6 0 -1.631609 -0.087396 -0.842087 16 1 0 -2.368046 -0.077427 -1.634078 17 6 0 -1.304822 1.062558 -0.070367 18 1 0 -1.568449 2.059246 -0.329977 19 3 0 -2.321304 -0.058923 1.504684 20 1 0 2.211644 -1.240594 0.951568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515466 0.000000 3 C 2.443074 1.592806 0.000000 4 C 2.548464 1.540037 2.498094 0.000000 5 C 3.385423 2.507004 1.549091 2.447657 0.000000 6 C 3.183914 2.435612 2.470548 1.537967 1.539359 7 H 1.063325 2.257509 3.456718 2.914415 4.258251 8 H 4.301825 3.168014 2.194438 2.959997 1.100798 9 H 2.190256 1.108370 2.266050 2.172786 3.342222 10 H 3.300458 2.256807 1.108024 3.173147 2.165933 11 H 2.673927 2.199293 3.427454 1.100267 3.403694 12 H 3.876717 3.347722 2.197684 3.377401 1.101008 13 H 4.239273 3.401797 3.411760 2.205240 2.206190 14 H 3.055084 2.855181 2.949450 2.173825 2.176796 15 C 1.372378 2.365634 2.371265 3.446962 3.306083 16 H 2.179826 3.407711 3.397048 4.382710 4.193346 17 C 2.314973 2.435553 1.513342 3.573740 2.577111 18 H 3.319707 3.448266 2.248439 4.454071 2.941135 19 Li 2.586957 2.685330 2.598954 4.221878 4.136992 20 H 3.463630 2.188500 3.013661 1.101938 2.896968 6 7 8 9 10 6 C 0.000000 7 H 3.736559 0.000000 8 H 2.186969 5.166498 0.000000 9 H 3.354073 2.716382 3.755303 0.000000 10 H 3.283447 4.291165 2.291369 2.448463 0.000000 11 H 2.199372 2.619602 3.997037 2.730190 4.182614 12 H 2.194184 4.764317 1.769602 4.265784 2.831012 13 H 1.098062 4.697555 2.416543 4.188453 4.058469 14 H 1.106443 3.481143 3.054077 3.904288 3.946038 15 C 3.537471 2.193525 4.307425 3.141130 3.261282 16 H 4.361417 2.647203 5.232622 4.152425 4.265524 17 C 3.417196 3.345555 3.416125 3.140143 2.194513 18 H 4.009272 4.313170 3.680403 4.147274 2.712515 19 Li 4.789869 3.368145 4.717207 2.579302 2.620852 20 H 2.187254 3.806817 3.010315 2.357223 3.352052 11 12 13 14 15 11 H 0.000000 12 H 4.203260 0.000000 13 H 2.707077 2.743924 0.000000 14 H 2.417825 2.383400 1.776100 0.000000 15 C 3.762000 3.425942 4.627512 3.237580 0.000000 16 H 4.542355 4.105873 5.416463 3.841126 1.081521 17 C 4.250217 2.627959 4.449582 3.427601 1.422932 18 H 5.168644 2.612946 4.949299 3.951754 2.207786 19 Li 4.786115 4.572826 5.820382 5.008083 2.446185 20 H 1.771401 3.945702 2.447730 3.071211 4.395185 16 17 18 19 20 16 H 0.000000 17 C 2.207986 0.000000 18 H 2.627814 1.063148 0.000000 19 Li 3.139164 2.184432 2.901622 0.000000 20 H 5.386286 4.326013 5.178842 4.716980 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0844906 1.7909481 1.5142903 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.7083442354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000688 -0.000403 -0.000039 Rot= 1.000000 -0.000136 -0.000131 -0.000099 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.347406893315E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.45D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.84D-03 Max=2.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.93D-04 Max=6.78D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.09D-05 Max=5.15D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.02D-05 Max=8.62D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.52D-06 Max=1.18D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.27D-07 Max=1.71D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 20 RMS=3.20D-08 Max=2.03D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.89D-09 Max=3.08D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730846 -0.000473486 0.000006809 2 6 0.000987081 -0.000432800 -0.000286393 3 6 0.000614251 -0.000776202 0.000426776 4 6 0.000562746 -0.000392558 -0.001700219 5 6 -0.000433723 0.000176620 -0.000921492 6 6 0.001859314 0.000655289 0.000305623 7 1 0.000038501 -0.000055341 0.000034011 8 1 -0.000096602 0.000215661 -0.000166271 9 1 0.000088880 -0.000045213 -0.000031092 10 1 0.000139296 -0.000127757 0.000051651 11 1 -0.000049774 0.000071777 -0.000295429 12 1 -0.000179940 -0.000123698 -0.000158510 13 1 0.000159001 0.000108128 0.000294314 14 1 0.000426200 0.000096067 -0.000063228 15 6 -0.000294671 -0.000961546 0.001344303 16 1 -0.000051534 -0.000050098 0.000142241 17 6 -0.000513522 -0.000814869 0.002298210 18 1 0.000044434 -0.000068951 0.000090023 19 3 -0.004090802 0.003238909 -0.001169254 20 1 0.000060016 -0.000239932 -0.000202071 ------------------------------------------------------------------- Cartesian Forces: Max 0.004090802 RMS 0.000912516 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 = 0.000000046 at pt 34 Maximum DWI gradient std dev = 0.003120848 at pt 72 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 = 0.17859 NET REACTION COORDINATE UP TO THIS POINT = 6.25071 # 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 -0.980185 -1.209327 -0.387717 2 6 0 0.096329 -0.815466 0.603539 3 6 0 -0.008063 0.772035 0.659159 4 6 0 1.518374 -1.125090 0.099334 5 6 0 1.259292 1.305835 -0.054467 6 6 0 1.905797 0.095597 -0.752373 7 1 0 -1.047631 -2.202725 -0.761421 8 1 0 1.954145 1.754579 0.671815 9 1 0 -0.052476 -1.289748 1.593801 10 1 0 -0.003057 1.153041 1.699467 11 1 0 1.549103 -2.057513 -0.484129 12 1 0 0.999548 2.093174 -0.779024 13 1 0 2.993449 0.204773 -0.857891 14 1 0 1.485619 -0.015232 -1.769773 15 6 0 -1.632524 -0.090440 -0.838077 16 1 0 -2.369991 -0.079260 -1.629008 17 6 0 -1.306490 1.059963 -0.063313 18 1 0 -1.566833 2.056735 -0.326857 19 3 0 -2.342431 -0.041151 1.499222 20 1 0 2.214099 -1.249266 0.944753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515452 0.000000 3 C 2.442696 1.591901 0.000000 4 C 2.546980 1.540227 2.498498 0.000000 5 C 3.384132 2.507064 1.549320 2.449525 0.000000 6 C 3.188212 2.437767 2.472418 1.538045 1.539388 7 H 1.063505 2.257487 3.456579 2.913173 4.258129 8 H 4.303212 3.171951 2.194496 2.968185 1.100762 9 H 2.189412 1.108019 2.264172 2.174422 3.342839 10 H 3.300288 2.255207 1.107896 3.172548 2.166369 11 H 2.669459 2.199148 3.426107 1.100357 3.403044 12 H 3.870269 3.344768 2.197512 3.376081 1.101069 13 H 4.243879 3.401466 3.410616 2.204692 2.205703 14 H 3.068571 2.864107 2.958138 2.174032 2.176859 15 C 1.371232 2.364921 2.371592 3.446360 3.305484 16 H 2.179316 3.407199 3.396927 4.381816 4.191583 17 C 2.315468 2.435124 1.513533 3.575020 2.577551 18 H 3.318888 3.446924 2.247765 4.452432 2.936840 19 Li 2.604013 2.710971 2.610795 4.247402 4.147376 20 H 3.461289 2.188506 3.017487 1.101901 2.904933 6 7 8 9 10 6 C 0.000000 7 H 3.742340 0.000000 8 H 2.186977 5.169630 0.000000 9 H 3.355376 2.714946 3.760919 0.000000 10 H 3.282291 4.290486 2.290973 2.445573 0.000000 11 H 2.198880 2.615531 4.004037 2.733553 4.181501 12 H 2.193698 4.758782 1.769416 4.263944 2.834076 13 H 1.098198 4.704857 2.412893 4.185935 4.051955 14 H 1.106316 3.495605 3.051736 3.912002 3.951790 15 C 3.544245 2.193108 4.306746 3.138300 3.261984 16 H 4.368230 2.647725 5.230192 4.150019 4.266110 17 C 3.423974 3.346565 3.413890 3.136833 2.194310 18 H 4.010771 4.312935 3.672320 4.145016 2.714416 19 Li 4.809971 3.385176 4.729673 2.609949 2.634172 20 H 2.187223 3.802499 3.027401 2.358021 3.355064 11 12 13 14 15 11 H 0.000000 12 H 4.197283 0.000000 13 H 2.709940 2.747348 0.000000 14 H 2.414088 2.379754 1.775804 0.000000 15 C 3.757313 3.420448 4.635425 3.255231 0.000000 16 H 4.536908 4.098261 5.426029 3.858711 1.081460 17 C 4.248548 2.626325 4.455579 3.444405 1.424776 18 H 5.163412 2.606165 4.950549 3.961378 2.208172 19 Li 4.810762 4.573245 5.838499 5.033981 2.443228 20 H 1.771211 3.952018 2.443593 3.069555 4.395210 16 17 18 19 20 16 H 0.000000 17 C 2.209132 0.000000 18 H 2.627382 1.063385 0.000000 19 Li 3.128583 2.174198 2.887428 0.000000 20 H 5.385819 4.329352 5.180935 4.746466 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0904209 1.7859276 1.5088301 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.6617173377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000669 -0.000438 -0.000072 Rot= 1.000000 -0.000147 -0.000114 -0.000109 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.343049887817E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.46D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.82D-03 Max=2.11D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.89D-04 Max=6.84D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.06D-05 Max=5.17D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.02D-05 Max=8.64D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.51D-06 Max=1.15D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.25D-07 Max=1.67D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.18D-08 Max=1.98D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.06D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722446 -0.000453730 -0.000184691 2 6 0.000879746 -0.000468063 -0.000354653 3 6 0.000498279 -0.000768186 0.000373755 4 6 0.000548920 -0.000343276 -0.001486997 5 6 -0.000462400 0.000148718 -0.000799889 6 6 0.001670928 0.000612599 0.000339739 7 1 0.000043498 -0.000049912 0.000007695 8 1 -0.000099573 0.000195737 -0.000148211 9 1 0.000074556 -0.000055123 -0.000039396 10 1 0.000121535 -0.000124609 0.000046171 11 1 -0.000030646 0.000066198 -0.000259385 12 1 -0.000168430 -0.000116899 -0.000140076 13 1 0.000137486 0.000102594 0.000273152 14 1 0.000387510 0.000087632 -0.000047449 15 6 -0.000279962 -0.000904208 0.001150476 16 1 -0.000048096 -0.000046778 0.000124256 17 6 -0.000502115 -0.000791937 0.002055498 18 1 0.000041848 -0.000067926 0.000074236 19 3 -0.003587120 0.003185755 -0.000809670 20 1 0.000051588 -0.000208587 -0.000174559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587120 RMS 0.000829333 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 = 0.000000040 at pt 34 Maximum DWI gradient std dev = 0.003442683 at pt 36 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 = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 6.42928 # 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 -0.977641 -1.210883 -0.388675 2 6 0 0.099235 -0.817176 0.602208 3 6 0 -0.006476 0.769299 0.660390 4 6 0 1.520288 -1.126218 0.094412 5 6 0 1.257595 1.306299 -0.057087 6 6 0 1.911403 0.097699 -0.751083 7 1 0 -1.045734 -2.204743 -0.761557 8 1 0 1.950340 1.762722 0.666363 9 1 0 -0.049759 -1.292077 1.591790 10 1 0 0.001733 1.147849 1.701454 11 1 0 1.548221 -2.055300 -0.494655 12 1 0 0.992509 2.088859 -0.784970 13 1 0 2.999854 0.209125 -0.846900 14 1 0 1.500836 -0.011835 -1.772410 15 6 0 -1.633510 -0.093597 -0.834301 16 1 0 -2.372064 -0.081151 -1.624105 17 6 0 -1.308276 1.057208 -0.056392 18 1 0 -1.565157 2.054048 -0.324080 19 3 0 -2.362737 -0.022001 1.495216 20 1 0 2.216444 -1.257512 0.938358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515426 0.000000 3 C 2.442298 1.591057 0.000000 4 C 2.545622 1.540375 2.498865 0.000000 5 C 3.382667 2.507112 1.549522 2.451346 0.000000 6 C 3.192224 2.439742 2.474179 1.538117 1.539418 7 H 1.063689 2.257466 3.456432 2.912108 4.257819 8 H 4.304475 3.175938 2.194551 2.976247 1.100726 9 H 2.188561 1.107702 2.262443 2.175936 3.343580 10 H 3.300217 2.253702 1.107782 3.171746 2.166740 11 H 2.665380 2.199005 3.424847 1.100443 3.402393 12 H 3.863527 3.341742 2.197334 3.374698 1.101129 13 H 4.248159 3.400999 3.409360 2.204161 2.205234 14 H 3.081442 2.872607 2.966594 2.174225 2.176919 15 C 1.370064 2.364218 2.371905 3.446050 3.304884 16 H 2.178761 3.406687 3.396791 4.381310 4.189867 17 C 2.316025 2.434780 1.513722 3.576433 2.577934 18 H 3.318000 3.445597 2.247053 4.450753 2.932294 19 Li 2.623163 2.736983 2.622033 4.273106 4.157022 20 H 3.459099 2.188485 3.021026 1.101869 2.912632 6 7 8 9 10 6 C 0.000000 7 H 3.747800 0.000000 8 H 2.187000 5.172639 0.000000 9 H 3.356588 2.713516 3.766777 0.000000 10 H 3.280943 4.289928 2.290535 2.442932 0.000000 11 H 2.198422 2.611929 4.010855 2.736659 4.180274 12 H 2.193225 4.752894 1.769230 4.262164 2.837153 13 H 1.098328 4.711776 2.409379 4.183415 4.045248 14 H 1.106197 3.509372 3.049380 3.919338 3.957260 15 C 3.551046 2.192649 4.306030 3.135369 3.262708 16 H 4.375185 2.648166 5.227742 4.147459 4.266696 17 C 3.430683 3.347613 3.411555 3.133609 2.194166 18 H 4.011995 4.312597 3.663955 4.142890 2.716455 19 Li 4.829954 3.404686 4.740767 2.640509 2.646092 20 H 2.187203 3.798521 3.044110 2.358780 3.357532 11 12 13 14 15 11 H 0.000000 12 H 4.191320 0.000000 13 H 2.712736 2.750758 0.000000 14 H 2.410530 2.376205 1.775513 0.000000 15 C 3.753272 3.414898 4.643260 3.272745 0.000000 16 H 4.532280 4.090653 5.435606 3.876358 1.081391 17 C 4.247277 2.624642 4.461405 3.461024 1.426629 18 H 5.158388 2.599094 4.951405 3.970624 2.208479 19 Li 4.836269 4.573036 5.856305 5.060107 2.442038 20 H 1.771021 3.958040 2.439652 3.067910 4.395357 16 17 18 19 20 16 H 0.000000 17 C 2.210255 0.000000 18 H 2.626831 1.063642 0.000000 19 Li 3.119896 2.164271 2.873317 0.000000 20 H 5.385578 4.332564 5.182730 4.775508 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0957133 1.7808836 1.5034987 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.6155848857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000647 -0.000472 -0.000103 Rot= 1.000000 -0.000158 -0.000096 -0.000118 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.339081241327E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.47D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.80D-03 Max=2.05D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.84D-04 Max=6.88D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=6.02D-05 Max=5.19D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-05 Max=8.63D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.50D-06 Max=1.12D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.23D-07 Max=1.69D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.17D-08 Max=1.93D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.10D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709157 -0.000433559 -0.000345725 2 6 0.000785635 -0.000494362 -0.000413348 3 6 0.000397383 -0.000759250 0.000324389 4 6 0.000541539 -0.000296866 -0.001292731 5 6 -0.000480123 0.000121936 -0.000688791 6 6 0.001504427 0.000573396 0.000365613 7 1 0.000048360 -0.000044548 -0.000016002 8 1 -0.000101171 0.000176841 -0.000131216 9 1 0.000061793 -0.000062712 -0.000046549 10 1 0.000105331 -0.000121747 0.000041097 11 1 -0.000012912 0.000060457 -0.000226475 12 1 -0.000156868 -0.000110084 -0.000123123 13 1 0.000118802 0.000097552 0.000252968 14 1 0.000352033 0.000079891 -0.000033850 15 6 -0.000283486 -0.000850979 0.000992991 16 1 -0.000048105 -0.000044462 0.000111053 17 6 -0.000487924 -0.000765813 0.001830573 18 1 0.000039815 -0.000066712 0.000059714 19 3 -0.003138630 0.003120650 -0.000511596 20 1 0.000044943 -0.000179628 -0.000148995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138630 RMS 0.000758370 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 = 0.000000031 at pt 34 Maximum DWI gradient std dev = 0.003735682 at pt 36 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 = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 6.60786 # 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 -0.974928 -1.212501 -0.390283 2 6 0 0.102068 -0.819127 0.600545 3 6 0 -0.005104 0.766354 0.661547 4 6 0 1.522359 -1.127280 0.089755 5 6 0 1.255696 1.306707 -0.059537 6 6 0 1.916917 0.099845 -0.749590 7 1 0 -1.043466 -2.206701 -0.762708 8 1 0 1.946152 1.770781 0.661174 9 1 0 -0.047338 -1.294937 1.589313 10 1 0 0.006255 1.142327 1.703407 11 1 0 1.548032 -2.053099 -0.504675 12 1 0 0.985351 2.084466 -0.790714 13 1 0 3.006046 0.213653 -0.835804 14 1 0 1.515894 -0.008470 -1.774715 15 6 0 -1.634626 -0.096853 -0.830731 16 1 0 -2.374389 -0.083122 -1.619279 17 6 0 -1.310162 1.054315 -0.049669 18 1 0 -1.563414 2.051205 -0.321690 19 3 0 -2.382116 -0.001586 1.492628 20 1 0 2.218688 -1.265236 0.932457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515389 0.000000 3 C 2.441879 1.590270 0.000000 4 C 2.544433 1.540483 2.499188 0.000000 5 C 3.381048 2.507137 1.549696 2.453098 0.000000 6 C 3.195953 2.441526 2.475824 1.538184 1.539449 7 H 1.063876 2.257447 3.456263 2.911237 4.257303 8 H 4.305606 3.179929 2.194601 2.984104 1.100690 9 H 2.187697 1.107420 2.260852 2.177322 3.344421 10 H 3.300223 2.252285 1.107681 3.170735 2.167047 11 H 2.661770 2.198865 3.423685 1.100521 3.401750 12 H 3.856557 3.338659 2.197153 3.373265 1.101189 13 H 4.252124 3.400415 3.408015 2.203653 2.204787 14 H 3.093629 2.880612 2.974753 2.174402 2.176977 15 C 1.368892 2.363543 2.372206 3.446103 3.304343 16 H 2.178169 3.406195 3.396658 4.381290 4.188309 17 C 2.316647 2.434535 1.513911 3.577984 2.578260 18 H 3.317046 3.444294 2.246314 4.449050 2.927522 19 Li 2.644210 2.763215 2.632607 4.298856 4.165876 20 H 3.457110 2.188438 3.024236 1.101841 2.919983 6 7 8 9 10 6 C 0.000000 7 H 3.752891 0.000000 8 H 2.187038 5.175482 0.000000 9 H 3.357704 2.712118 3.772806 0.000000 10 H 3.279419 4.289478 2.290067 2.440521 0.000000 11 H 2.198005 2.608838 4.017432 2.739489 4.178929 12 H 2.192768 4.746683 1.769044 4.260438 2.840228 13 H 1.098448 4.718263 2.406026 4.180931 4.038413 14 H 1.106088 3.522315 3.047032 3.926241 3.962408 15 C 3.557910 2.192158 4.305323 3.132331 3.263420 16 H 4.382367 2.648520 5.225370 4.144722 4.267251 17 C 3.437287 3.348697 3.409136 3.130490 2.194077 18 H 4.012930 4.312146 3.655368 4.140904 2.718628 19 Li 4.849692 3.426522 4.750422 2.670823 2.656555 20 H 2.187189 3.794942 3.060273 2.359495 3.359403 11 12 13 14 15 11 H 0.000000 12 H 4.185436 0.000000 13 H 2.715440 2.754122 0.000000 14 H 2.407185 2.372787 1.775231 0.000000 15 C 3.750003 3.409403 4.651051 3.290090 0.000000 16 H 4.528635 4.083235 5.445272 3.894103 1.081317 17 C 4.246449 2.622926 4.467032 3.477340 1.428468 18 H 5.153629 2.591774 4.951857 3.979407 2.208698 19 Li 4.862509 4.572209 5.873689 5.086262 2.442502 20 H 1.770835 3.963704 2.435938 3.066294 4.395678 16 17 18 19 20 16 H 0.000000 17 C 2.211338 0.000000 18 H 2.626170 1.063919 0.000000 19 Li 3.112985 2.154690 2.859366 0.000000 20 H 5.385639 4.335629 5.184204 4.803957 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1003878 1.7758340 1.4982980 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.5699718382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000621 -0.000503 -0.000131 Rot= 1.000000 -0.000167 -0.000079 -0.000127 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.335444687983E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.47D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.78D-03 Max=2.00D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.78D-04 Max=6.89D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.98D-05 Max=5.19D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.00D-05 Max=8.59D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.49D-06 Max=1.10D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.21D-07 Max=1.68D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.14D-08 Max=1.87D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.63D-09 Max=3.18D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688972 -0.000413090 -0.000474335 2 6 0.000703668 -0.000511767 -0.000462334 3 6 0.000311609 -0.000747979 0.000278209 4 6 0.000537840 -0.000254027 -0.001118933 5 6 -0.000487009 0.000097677 -0.000588987 6 6 0.001358862 0.000537821 0.000384115 7 1 0.000052422 -0.000039362 -0.000036329 8 1 -0.000101420 0.000159257 -0.000115448 9 1 0.000050741 -0.000068085 -0.000052432 10 1 0.000090758 -0.000118921 0.000036400 11 1 0.000002993 0.000054798 -0.000196973 12 1 -0.000145330 -0.000103253 -0.000107825 13 1 0.000102857 0.000092879 0.000233938 14 1 0.000319814 0.000072932 -0.000022390 15 6 -0.000298693 -0.000801159 0.000867050 16 1 -0.000050397 -0.000042906 0.000101671 17 6 -0.000470102 -0.000736652 0.001623635 18 1 0.000038169 -0.000065304 0.000046663 19 3 -0.002745493 0.003040585 -0.000269962 20 1 0.000039738 -0.000153444 -0.000125732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040585 RMS 0.000697798 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.003981989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 6.78644 # 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 -0.972084 -1.214170 -0.392498 2 6 0 0.104825 -0.821302 0.598555 3 6 0 -0.003943 0.763216 0.662611 4 6 0 1.524594 -1.128264 0.085388 5 6 0 1.253627 1.307057 -0.061799 6 6 0 1.922331 0.102029 -0.747909 7 1 0 -1.040840 -2.208576 -0.764865 8 1 0 1.941625 1.778690 0.656296 9 1 0 -0.045210 -1.298279 1.586387 10 1 0 0.010476 1.136493 1.705309 11 1 0 1.548564 -2.050928 -0.514128 12 1 0 0.978151 2.080032 -0.796214 13 1 0 3.012017 0.218338 -0.824674 14 1 0 1.530725 -0.005148 -1.776679 15 6 0 -1.635916 -0.100190 -0.827335 16 1 0 -2.377067 -0.085191 -1.614448 17 6 0 -1.312125 1.051310 -0.043199 18 1 0 -1.561600 2.048228 -0.319719 19 3 0 -2.400517 0.019929 1.491368 20 1 0 2.220842 -1.272380 0.927096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515343 0.000000 3 C 2.441435 1.589537 0.000000 4 C 2.543454 1.540555 2.499461 0.000000 5 C 3.379309 2.507134 1.549843 2.454765 0.000000 6 C 3.199427 2.443119 2.477351 1.538245 1.539482 7 H 1.064062 2.257430 3.456065 2.910576 4.256589 8 H 4.306609 3.183885 2.194644 2.991693 1.100654 9 H 2.186814 1.107173 2.259386 2.178575 3.345335 10 H 3.300278 2.250948 1.107593 3.169514 2.167298 11 H 2.658689 2.198733 3.422630 1.100592 3.401125 12 H 3.849438 3.335538 2.196971 3.371792 1.101246 13 H 4.255809 3.399734 3.406599 2.203173 2.204364 14 H 3.105116 2.888084 2.982570 2.174562 2.177034 15 C 1.367737 2.362910 2.372498 3.446567 3.303914 16 H 2.177551 3.405734 3.396544 4.381826 4.187005 17 C 2.317333 2.434392 1.514102 3.579671 2.578533 18 H 3.316031 3.443022 2.245556 4.447336 2.922560 19 Li 2.666903 2.789539 2.642514 4.324537 4.173942 20 H 3.455358 2.188365 3.027090 1.101819 2.926929 6 7 8 9 10 6 C 0.000000 7 H 3.757600 0.000000 8 H 2.187088 5.178135 0.000000 9 H 3.358723 2.710776 3.778931 0.000000 10 H 3.277740 4.289115 2.289581 2.438310 0.000000 11 H 2.197630 2.606287 4.023725 2.742036 4.177471 12 H 2.192329 4.740197 1.768862 4.258760 2.843286 13 H 1.098560 4.724313 2.402854 4.178513 4.031509 14 H 1.105988 3.534375 3.044714 3.932680 3.967208 15 C 3.564874 2.191645 4.304667 3.129188 3.264089 16 H 4.389848 2.648784 5.223163 4.141797 4.267746 17 C 3.443756 3.349814 3.406650 3.127489 2.194039 18 H 4.013578 4.311580 3.646621 4.139056 2.720923 19 Li 4.869098 3.450441 4.758654 2.700773 2.665591 20 H 2.187179 3.791802 3.075764 2.360154 3.360655 11 12 13 14 15 11 H 0.000000 12 H 4.179686 0.000000 13 H 2.718032 2.757412 0.000000 14 H 2.404073 2.369520 1.774961 0.000000 15 C 3.747585 3.404069 4.658835 3.307250 0.000000 16 H 4.526080 4.076173 5.455098 3.911976 1.081238 17 C 4.246080 2.621195 4.472442 3.493258 1.430267 18 H 5.149174 2.584259 4.951913 3.987675 2.208823 19 Li 4.889346 4.570827 5.890580 5.112282 2.444469 20 H 1.770656 3.968973 2.432467 3.064725 4.396208 16 17 18 19 20 16 H 0.000000 17 C 2.212365 0.000000 18 H 2.625412 1.064212 0.000000 19 Li 3.107683 2.145516 2.845666 0.000000 20 H 5.386059 4.338532 5.185350 4.831711 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1044825 1.7707909 1.4932201 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.5248178856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000593 -0.000531 -0.000154 Rot= 1.000000 -0.000175 -0.000062 -0.000136 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.332093320579E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.46D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.76D-03 Max=1.94D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.73D-04 Max=6.89D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.93D-05 Max=5.18D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.94D-06 Max=8.52D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.48D-06 Max=1.07D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.19D-07 Max=1.65D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.12D-08 Max=1.80D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.63D-09 Max=3.23D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661061 -0.000392413 -0.000570406 2 6 0.000632474 -0.000520586 -0.000501231 3 6 0.000240183 -0.000733318 0.000235210 4 6 0.000535020 -0.000215202 -0.000966397 5 6 -0.000483994 0.000076625 -0.000500549 6 6 0.001232559 0.000505774 0.000396047 7 1 0.000055241 -0.000034444 -0.000052808 8 1 -0.000100430 0.000143116 -0.000101003 9 1 0.000041475 -0.000071429 -0.000057015 10 1 0.000077810 -0.000115902 0.000032049 11 1 0.000016690 0.000049470 -0.000170996 12 1 -0.000133923 -0.000096448 -0.000094209 13 1 0.000089410 0.000088456 0.000216223 14 1 0.000290850 0.000066821 -0.000012926 15 6 -0.000319628 -0.000754295 0.000767236 16 1 -0.000053872 -0.000041882 0.000095127 17 6 -0.000448651 -0.000704839 0.001434687 18 1 0.000036775 -0.000063711 0.000035158 19 3 -0.002404656 0.002944490 -0.000079122 20 1 0.000035606 -0.000130283 -0.000105075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944490 RMS 0.000645512 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 = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.004176033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17859 NET REACTION COORDINATE UP TO THIS POINT = 6.96503 # 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 -0.969153 -1.215881 -0.395254 2 6 0 0.107506 -0.823673 0.596250 3 6 0 -0.002982 0.759904 0.663571 4 6 0 1.526994 -1.129163 0.081316 5 6 0 1.251425 1.307348 -0.063865 6 6 0 1.927647 0.104247 -0.746055 7 1 0 -1.037897 -2.210356 -0.767968 8 1 0 1.936808 1.786405 0.651759 9 1 0 -0.043354 -1.302045 1.583045 10 1 0 0.014383 1.130375 1.707143 11 1 0 1.549809 -2.048798 -0.522996 12 1 0 0.970983 2.075590 -0.801444 13 1 0 3.017769 0.223161 -0.813560 14 1 0 1.545290 -0.001867 -1.778311 15 6 0 -1.637412 -0.103593 -0.824075 16 1 0 -2.380167 -0.087375 -1.609540 17 6 0 -1.314137 1.048219 -0.037022 18 1 0 -1.559712 2.045139 -0.318178 19 3 0 -2.417941 0.042358 1.491312 20 1 0 2.222916 -1.278923 0.922287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515290 0.000000 3 C 2.440968 1.588854 0.000000 4 C 2.542713 1.540593 2.499684 0.000000 5 C 3.377495 2.507101 1.549965 2.456340 0.000000 6 C 3.202695 2.444531 2.478762 1.538300 1.539517 7 H 1.064247 2.257416 3.455835 2.910142 4.255702 8 H 4.307501 3.187778 2.194681 2.998981 1.100619 9 H 2.185909 1.106961 2.258029 2.179696 3.346296 10 H 3.300354 2.249680 1.107517 3.168094 2.167501 11 H 2.656170 2.198609 3.421682 1.100655 3.400523 12 H 3.842251 3.332396 2.196793 3.370290 1.101301 13 H 4.259269 3.398979 3.405135 2.202724 2.203968 14 H 3.115943 2.895018 2.990021 2.174705 2.177091 15 C 1.366617 2.362325 2.372780 3.447462 3.303643 16 H 2.176918 3.405314 3.396458 4.382947 4.186027 17 C 2.318079 2.434354 1.514293 3.581483 2.578755 18 H 3.314958 3.441783 2.244787 4.445620 2.917447 19 Li 2.690963 2.815853 2.651803 4.350065 4.181270 20 H 3.453867 2.188267 3.029583 1.101802 2.933444 6 7 8 9 10 6 C 0.000000 7 H 3.761957 0.000000 8 H 2.187150 5.180597 0.000000 9 H 3.359645 2.709503 3.785083 0.000000 10 H 3.275928 4.288817 2.289089 2.436267 0.000000 11 H 2.197299 2.604291 4.029714 2.744306 4.175906 12 H 2.191909 4.733502 1.768684 4.257121 2.846317 13 H 1.098664 4.729958 2.399868 4.176176 4.024588 14 H 1.105897 3.545571 3.042440 3.938650 3.971654 15 C 3.571965 2.191122 4.304095 3.125946 3.264686 16 H 4.397680 2.648958 5.221187 4.138685 4.268158 17 C 3.450069 3.350955 3.404112 3.124619 2.194043 18 H 4.013952 4.310897 3.637770 4.137345 2.723324 19 Li 4.888127 3.476145 4.765542 2.730292 2.673306 20 H 2.187169 3.789120 3.090514 2.360745 3.361300 11 12 13 14 15 11 H 0.000000 12 H 4.174104 0.000000 13 H 2.720502 2.760611 0.000000 14 H 2.401201 2.366415 1.774704 0.000000 15 C 3.746045 3.398981 4.666646 3.324230 0.000000 16 H 4.524651 4.069599 5.465137 3.930014 1.081157 17 C 4.246160 2.619466 4.477627 3.508716 1.432002 18 H 5.145035 2.576604 4.951599 3.995404 2.208849 19 Li 4.916646 4.568978 5.906951 5.138053 2.447763 20 H 1.770486 3.973832 2.429241 3.063213 4.396967 16 17 18 19 20 16 H 0.000000 17 C 2.213324 0.000000 18 H 2.624571 1.064521 0.000000 19 Li 3.103794 2.136807 2.832303 0.000000 20 H 5.386864 4.341268 5.186175 4.858717 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1080501 1.7657616 1.4882487 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.4799971728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000565 -0.000553 -0.000172 Rot= 1.000000 -0.000182 -0.000047 -0.000143 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.328990330321E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=1.46D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.74D-03 Max=1.89D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.67D-04 Max=6.87D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.89D-05 Max=5.17D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.86D-06 Max=8.45D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.46D-06 Max=1.04D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.16D-07 Max=1.49D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 20 RMS=3.10D-08 Max=1.73D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.62D-09 Max=3.23D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625749 -0.000371704 -0.000635607 2 6 0.000570568 -0.000521387 -0.000529760 3 6 0.000181751 -0.000714623 0.000195636 4 6 0.000530641 -0.000180653 -0.000835074 5 6 -0.000472542 0.000059005 -0.000422949 6 6 0.001123219 0.000476970 0.000402228 7 1 0.000056607 -0.000029879 -0.000065268 8 1 -0.000098374 0.000128430 -0.000087917 9 1 0.000033972 -0.000072982 -0.000060265 10 1 0.000066410 -0.000112523 0.000028030 11 1 0.000027917 0.000044672 -0.000148517 12 1 -0.000122756 -0.000089733 -0.000082189 13 1 0.000078107 0.000084177 0.000199921 14 1 0.000265028 0.000061583 -0.000005227 15 6 -0.000341424 -0.000710130 0.000688118 16 1 -0.000057604 -0.000041206 0.000090529 17 6 -0.000424224 -0.000670938 0.001263504 18 1 0.000035511 -0.000061951 0.000025190 19 3 -0.002110769 0.002833119 0.000066841 20 1 0.000032213 -0.000110247 -0.000087226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833119 RMS 0.000599459 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 = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.004325425 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17860 NET REACTION COORDINATE UP TO THIS POINT = 7.14363 # 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 -0.966181 -1.217628 -0.398468 2 6 0 0.110115 -0.826213 0.593653 3 6 0 -0.002202 0.756444 0.664419 4 6 0 1.529551 -1.129976 0.077523 5 6 0 1.249127 1.307588 -0.065734 6 6 0 1.932876 0.106500 -0.744045 7 1 0 -1.034697 -2.212037 -0.771916 8 1 0 1.931749 1.793898 0.647579 9 1 0 -0.041734 -1.306169 1.579328 10 1 0 0.017972 1.124006 1.708898 11 1 0 1.551724 -2.046710 -0.531303 12 1 0 0.963904 2.071167 -0.806394 13 1 0 3.023319 0.228104 -0.802489 14 1 0 1.559587 0.001388 -1.779627 15 6 0 -1.639130 -0.107047 -0.820917 16 1 0 -2.383725 -0.089685 -1.604501 17 6 0 -1.316176 1.045065 -0.031162 18 1 0 -1.557752 2.041955 -0.317064 19 3 0 -2.434430 0.065517 1.492309 20 1 0 2.224919 -1.284888 0.918005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515231 0.000000 3 C 2.440480 1.588215 0.000000 4 C 2.542229 1.540604 2.499858 0.000000 5 C 3.375650 2.507040 1.550067 2.457820 0.000000 6 C 3.205818 2.445781 2.480064 1.538349 1.539554 7 H 1.064428 2.257405 3.455572 2.909943 4.254680 8 H 4.308307 3.191590 2.194712 3.005956 1.100585 9 H 2.184976 1.106784 2.256766 2.180687 3.347279 10 H 3.300425 2.248471 1.107451 3.166496 2.167664 11 H 2.654217 2.198494 3.420834 1.100710 3.399946 12 H 3.835075 3.329249 2.196622 3.368766 1.101355 13 H 4.262568 3.398170 3.403636 2.202305 2.203599 14 H 3.126197 2.901440 2.997108 2.174832 2.177147 15 C 1.365545 2.361793 2.373051 3.448785 3.303561 16 H 2.176281 3.404936 3.396407 4.384648 4.185426 17 C 2.318877 2.434417 1.514485 3.583403 2.578933 18 H 3.313829 3.440578 2.244011 4.443905 2.912221 19 Li 2.716110 2.842090 2.660548 4.375382 4.187939 20 H 3.452644 2.188146 3.031733 1.101791 2.939531 6 7 8 9 10 6 C 0.000000 7 H 3.766016 0.000000 8 H 2.187220 5.182884 0.000000 9 H 3.360473 2.708306 3.791201 0.000000 10 H 3.274005 4.288559 2.288602 2.434359 0.000000 11 H 2.197009 2.602844 4.035400 2.746320 4.174248 12 H 2.191508 4.726672 1.768513 4.255511 2.849315 13 H 1.098759 4.735263 2.397067 4.173918 4.017688 14 H 1.105814 3.555987 3.040218 3.944175 3.975759 15 C 3.579208 2.190599 4.303632 3.122618 3.265187 16 H 4.405895 2.649047 5.219489 4.135399 4.268467 17 C 3.456218 3.352113 3.401538 3.121888 2.194081 18 H 4.014073 4.310096 3.628869 4.135764 2.725813 19 Li 4.906762 3.503315 4.771205 2.759364 2.679848 20 H 2.187158 3.786890 3.104513 2.361253 3.361384 11 12 13 14 15 11 H 0.000000 12 H 4.168707 0.000000 13 H 2.722851 2.763709 0.000000 14 H 2.398558 2.363474 1.774461 0.000000 15 C 3.745359 3.394202 4.674515 3.341059 0.000000 16 H 4.524318 4.063604 5.475431 3.948250 1.081077 17 C 4.246653 2.617754 4.482587 3.523692 1.433658 18 H 5.141198 2.568861 4.950950 4.002601 2.208778 19 Li 4.944283 4.566765 5.922800 5.163512 2.452202 20 H 1.770328 3.978293 2.426249 3.061763 4.397958 16 17 18 19 20 16 H 0.000000 17 C 2.214207 0.000000 18 H 2.623665 1.064842 0.000000 19 Li 3.101111 2.128608 2.819344 0.000000 20 H 5.388056 4.343841 5.186702 4.884972 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1111514 1.7607502 1.4833629 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.4353475014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000539 -0.000572 -0.000186 Rot= 1.000000 -0.000187 -0.000033 -0.000149 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.326108301536E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=1.45D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.72D-03 Max=1.84D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.61D-04 Max=6.84D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.85D-05 Max=5.15D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.78D-06 Max=8.36D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.45D-06 Max=1.02D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.14D-07 Max=1.14D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.08D-08 Max=1.66D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.61D-09 Max=3.20D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584215 -0.000351225 -0.000672915 2 6 0.000516492 -0.000514945 -0.000547923 3 6 0.000134650 -0.000691662 0.000159813 4 6 0.000522872 -0.000150473 -0.000724128 5 6 -0.000454367 0.000044752 -0.000355253 6 6 0.001028206 0.000451012 0.000403485 7 1 0.000056512 -0.000025740 -0.000073823 8 1 -0.000095449 0.000115131 -0.000076171 9 1 0.000028118 -0.000073012 -0.000062200 10 1 0.000056440 -0.000108680 0.000024336 11 1 0.000036559 0.000040527 -0.000129388 12 1 -0.000111934 -0.000083169 -0.000071609 13 1 0.000068544 0.000079952 0.000185050 14 1 0.000242125 0.000057204 0.000000983 15 6 -0.000360497 -0.000668491 0.000624738 16 1 -0.000060908 -0.000040731 0.000087105 17 6 -0.000397744 -0.000635588 0.001109490 18 1 0.000034272 -0.000060057 0.000016689 19 3 -0.001857399 0.002708496 0.000173966 20 1 0.000029293 -0.000093304 -0.000072247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708496 RMS 0.000557883 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 = 0.000000007 at pt 35 Maximum DWI gradient std dev = 0.004449443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 7.32225 # 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 -0.963211 -1.219407 -0.402053 2 6 0 0.112658 -0.828895 0.590790 3 6 0 -0.001583 0.752857 0.665151 4 6 0 1.532249 -1.130706 0.073977 5 6 0 1.246766 1.307781 -0.067413 6 6 0 1.938032 0.108791 -0.741891 7 1 0 -1.031307 -2.213627 -0.776583 8 1 0 1.926492 1.801161 0.643757 9 1 0 -0.040300 -1.310588 1.575282 10 1 0 0.021252 1.117422 1.710566 11 1 0 1.554240 -2.044655 -0.539112 12 1 0 0.956959 2.066785 -0.811065 13 1 0 3.028692 0.233152 -0.791459 14 1 0 1.573642 0.004641 -1.780653 15 6 0 -1.641070 -0.110544 -0.817828 16 1 0 -2.387746 -0.092135 -1.599295 17 6 0 -1.318222 1.041867 -0.025627 18 1 0 -1.555724 2.038691 -0.316363 19 3 0 -2.450052 0.089244 1.494197 20 1 0 2.226858 -1.290328 0.914199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515167 0.000000 3 C 2.439975 1.587615 0.000000 4 C 2.542005 1.540591 2.499988 0.000000 5 C 3.373820 2.506954 1.550150 2.459210 0.000000 6 C 3.208864 2.446892 2.481269 1.538393 1.539593 7 H 1.064604 2.257398 3.455279 2.909980 4.253569 8 H 4.309052 3.195308 2.194738 3.012627 1.100552 9 H 2.184017 1.106639 2.255580 2.181556 3.348260 10 H 3.300469 2.247311 1.107394 3.164746 2.167794 11 H 2.652805 2.198388 3.420075 1.100756 3.399393 12 H 3.827977 3.326110 2.196458 3.367226 1.101405 13 H 4.265777 3.397324 3.402114 2.201916 2.203255 14 H 3.135993 2.907404 3.003851 2.174944 2.177204 15 C 1.364529 2.361312 2.373311 3.450507 3.303689 16 H 2.175646 3.404602 3.396396 4.386893 4.185225 17 C 2.319717 2.434572 1.514675 3.585412 2.579073 18 H 3.312645 3.439401 2.243232 4.442186 2.906915 19 Li 2.742085 2.868207 2.668839 4.400457 4.194034 20 H 3.451679 2.188002 3.033575 1.101787 2.945219 6 7 8 9 10 6 C 0.000000 7 H 3.769854 0.000000 8 H 2.187297 5.185023 0.000000 9 H 3.361209 2.707184 3.797235 0.000000 10 H 3.271991 4.288319 2.288126 2.432555 0.000000 11 H 2.196758 2.601921 4.040799 2.748104 4.172510 12 H 2.191125 4.719780 1.768349 4.253920 2.852274 13 H 1.098847 4.740310 2.394440 4.171728 4.010831 14 H 1.105737 3.565757 3.038051 3.949296 3.979549 15 C 3.586620 2.190085 4.303294 3.119222 3.265577 16 H 4.414507 2.649059 5.218094 4.131957 4.268663 17 C 3.462203 3.353281 3.398937 3.119301 2.194144 18 H 4.013965 4.309179 3.619955 4.134307 2.728375 19 Li 4.925013 3.531642 4.775777 2.788011 2.685388 20 H 2.187141 3.785084 3.117798 2.361662 3.360976 11 12 13 14 15 11 H 0.000000 12 H 4.163490 0.000000 13 H 2.725086 2.766708 0.000000 14 H 2.396125 2.360686 1.774231 0.000000 15 C 3.745461 3.389774 4.682468 3.357778 0.000000 16 H 4.524995 4.058238 5.486002 3.966718 1.080997 17 C 4.247508 2.616070 4.487336 3.538196 1.435222 18 H 5.137627 2.561074 4.950006 4.009294 2.208611 19 Li 4.972145 4.564278 5.938146 5.188633 2.457606 20 H 1.770180 3.982385 2.423468 3.060370 4.399168 16 17 18 19 20 16 H 0.000000 17 C 2.215011 0.000000 18 H 2.622708 1.065173 0.000000 19 Li 3.099431 2.120942 2.806830 0.000000 20 H 5.389610 4.346262 5.186962 4.910510 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1138482 1.7557600 1.4785404 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.3906993590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000514 -0.000586 -0.000195 Rot= 1.000000 -0.000191 -0.000020 -0.000154 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.323427603609E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=1.44D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.69D-03 Max=1.79D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.55D-04 Max=6.80D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.80D-05 Max=5.13D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.69D-06 Max=8.27D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.44D-06 Max=9.96D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.11D-07 Max=1.60D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 18 RMS=3.05D-08 Max=1.59D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.60D-09 Max=3.15D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538088 -0.000331236 -0.000686069 2 6 0.000468880 -0.000502179 -0.000556036 3 6 0.000097136 -0.000664561 0.000128001 4 6 0.000510583 -0.000124590 -0.000632106 5 6 -0.000431184 0.000033624 -0.000296302 6 6 0.000944829 0.000427472 0.000400590 7 1 0.000055094 -0.000022092 -0.000078794 8 1 -0.000091849 0.000103106 -0.000065701 9 1 0.000023737 -0.000071781 -0.000062879 10 1 0.000047748 -0.000104340 0.000020965 11 1 0.000042644 0.000037079 -0.000113374 12 1 -0.000101540 -0.000076800 -0.000062284 13 1 0.000060330 0.000075718 0.000171550 14 1 0.000221835 0.000053631 0.000005987 15 6 -0.000374530 -0.000629219 0.000572805 16 1 -0.000063303 -0.000040345 0.000084334 17 6 -0.000370111 -0.000599377 0.000971631 18 1 0.000032994 -0.000058063 0.000009530 19 3 -0.001638044 0.002573258 0.000248211 20 1 0.000026663 -0.000079304 -0.000060060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573258 RMS 0.000519416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 47 Maximum DWI gradient std dev = 0.004573006 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 7.50087 # 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 -0.960278 -1.221220 -0.405918 2 6 0 0.115145 -0.831693 0.587691 3 6 0 -0.001106 0.749167 0.665771 4 6 0 1.535067 -1.131359 0.070635 5 6 0 1.244367 1.307938 -0.068907 6 6 0 1.943134 0.111125 -0.739604 7 1 0 -1.027794 -2.215138 -0.781834 8 1 0 1.921073 1.808196 0.640286 9 1 0 -0.039001 -1.315243 1.570957 10 1 0 0.024237 1.110656 1.712145 11 1 0 1.557270 -2.042618 -0.546508 12 1 0 0.950179 2.062460 -0.815466 13 1 0 3.033915 0.238291 -0.780450 14 1 0 1.587498 0.007924 -1.781417 15 6 0 -1.643225 -0.114081 -0.814779 16 1 0 -2.392215 -0.094735 -1.593900 17 6 0 -1.320259 1.038636 -0.020413 18 1 0 -1.553631 2.035354 -0.316058 19 3 0 -2.464885 0.113408 1.496820 20 1 0 2.228740 -1.295323 0.910796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515099 0.000000 3 C 2.439458 1.587050 0.000000 4 C 2.542032 1.540560 2.500078 0.000000 5 C 3.372043 2.506847 1.550219 2.460518 0.000000 6 C 3.211898 2.447889 2.482387 1.538432 1.539633 7 H 1.064775 2.257394 3.454961 2.910248 4.252417 8 H 4.309766 3.198930 2.194758 3.019021 1.100520 9 H 2.183032 1.106524 2.254459 2.182308 3.349219 10 H 3.300470 2.246192 1.107346 3.162877 2.167898 11 H 2.651888 2.198288 3.419388 1.100796 3.398858 12 H 3.821011 3.322988 2.196302 3.365672 1.101454 13 H 4.268961 3.396453 3.400574 2.201552 2.202934 14 H 3.145465 2.912980 3.010287 2.175043 2.177260 15 C 1.363576 2.360880 2.373559 3.452587 3.304036 16 H 2.175020 3.404306 3.396423 4.389626 4.185430 17 C 2.320592 2.434811 1.514862 3.587486 2.579182 18 H 3.311407 3.438246 2.242454 4.440457 2.901554 19 Li 2.768661 2.894181 2.676759 4.425275 4.199637 20 H 3.450951 2.187837 3.035159 1.101788 2.950555 6 7 8 9 10 6 C 0.000000 7 H 3.773553 0.000000 8 H 2.187381 5.187047 0.000000 9 H 3.361856 2.706132 3.803145 0.000000 10 H 3.269908 4.288077 2.287669 2.430826 0.000000 11 H 2.196540 2.601480 4.045937 2.749693 4.170711 12 H 2.190758 4.712892 1.768191 4.252337 2.855191 13 H 1.098928 4.745187 2.391969 4.169580 4.004024 14 H 1.105668 3.575042 3.035934 3.954071 3.983060 15 C 3.594210 2.189584 4.303090 3.115776 3.265847 16 H 4.423512 2.649000 5.217009 4.128386 4.268740 17 C 3.468032 3.354451 3.396318 3.116862 2.194223 18 H 4.013654 4.308148 3.611061 4.132969 2.730996 19 Li 4.942897 3.560845 4.779391 2.816283 2.690092 20 H 2.187119 3.783659 3.130442 2.361961 3.360167 11 12 13 14 15 11 H 0.000000 12 H 4.158433 0.000000 13 H 2.727225 2.769616 0.000000 14 H 2.393875 2.358040 1.774014 0.000000 15 C 3.746251 3.385717 4.690521 3.374440 0.000000 16 H 4.526556 4.053523 5.496863 3.985451 1.080921 17 C 4.248655 2.614424 4.491886 3.552260 1.436691 18 H 5.134264 2.553274 4.948806 4.015525 2.208353 19 Li 5.000136 4.561593 5.953012 5.213422 2.463811 20 H 1.770044 3.986152 2.420866 3.059028 4.400574 16 17 18 19 20 16 H 0.000000 17 C 2.215735 0.000000 18 H 2.621714 1.065512 0.000000 19 Li 3.098572 2.113815 2.794778 0.000000 20 H 5.391488 4.348552 5.186995 4.935388 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1161983 1.7507950 1.4737598 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.3458992842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000492 -0.000597 -0.000201 Rot= 1.000000 -0.000195 -0.000010 -0.000158 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.320934495681E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=1.43D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.67D-03 Max=1.75D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.49D-04 Max=6.76D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.76D-05 Max=5.10D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.61D-06 Max=8.17D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.43D-06 Max=9.75D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.09D-07 Max=1.62D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 18 RMS=3.03D-08 Max=1.52D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.60D-09 Max=3.16D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489062 -0.000312003 -0.000679002 2 6 0.000426563 -0.000484072 -0.000554744 3 6 0.000067554 -0.000633715 0.000100333 4 6 0.000493307 -0.000102777 -0.000557118 5 6 -0.000404534 0.000025289 -0.000244881 6 6 0.000870605 0.000405919 0.000394225 7 1 0.000052564 -0.000018966 -0.000080623 8 1 -0.000087745 0.000092220 -0.000056407 9 1 0.000020617 -0.000069534 -0.000062404 10 1 0.000040176 -0.000099514 0.000017913 11 1 0.000046319 0.000034309 -0.000100177 12 1 -0.000091633 -0.000070657 -0.000054023 13 1 0.000053120 0.000071435 0.000159303 14 1 0.000203806 0.000050788 0.000010037 15 6 -0.000382273 -0.000592071 0.000528956 16 1 -0.000064572 -0.000039967 0.000081737 17 6 -0.000342027 -0.000562799 0.000848545 18 1 0.000031642 -0.000056003 0.000003568 19 3 -0.001446766 0.002430124 0.000295239 20 1 0.000024215 -0.000068003 -0.000050478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430124 RMS 0.000483082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.004722042 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 7.67951 # 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 -0.957415 -1.223068 -0.409983 2 6 0 0.117584 -0.834583 0.584385 3 6 0 -0.000750 0.745394 0.666282 4 6 0 1.537983 -1.131942 0.067447 5 6 0 1.241953 1.308067 -0.070224 6 6 0 1.948202 0.113512 -0.737192 7 1 0 -1.024225 -2.216590 -0.787533 8 1 0 1.915519 1.815016 0.637157 9 1 0 -0.037781 -1.320083 1.566400 10 1 0 0.026944 1.103738 1.713634 11 1 0 1.560717 -2.040576 -0.553595 12 1 0 0.943582 2.058202 -0.819607 13 1 0 3.039014 0.243512 -0.769429 14 1 0 1.601213 0.011280 -1.781943 15 6 0 -1.645581 -0.117661 -0.811748 16 1 0 -2.397100 -0.097498 -1.588307 17 6 0 -1.322275 1.035381 -0.015511 18 1 0 -1.551478 2.031948 -0.316131 19 3 0 -2.479008 0.137907 1.500026 20 1 0 2.230569 -1.299969 0.907709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515029 0.000000 3 C 2.438933 1.586517 0.000000 4 C 2.542293 1.540513 2.500139 0.000000 5 C 3.370356 2.506725 1.550276 2.461754 0.000000 6 C 3.214984 2.448798 2.483431 1.538467 1.539674 7 H 1.064938 2.257394 3.454624 2.910731 4.251270 8 H 4.310476 3.202457 2.194773 3.025172 1.100489 9 H 2.182024 1.106436 2.253392 2.182954 3.350138 10 H 3.300414 2.245107 1.107304 3.160923 2.167982 11 H 2.651402 2.198193 3.418758 1.100829 3.398333 12 H 3.814225 3.319890 2.196155 3.364104 1.101501 13 H 4.272178 3.395565 3.399017 2.201212 2.202633 14 H 3.154753 2.918244 3.016458 2.175132 2.177317 15 C 1.362685 2.360491 2.373796 3.454971 3.304605 16 H 2.174407 3.404045 3.396488 4.392775 4.186036 17 C 2.321492 2.435125 1.515046 3.589603 2.579267 18 H 3.310113 3.437106 2.241677 4.438705 2.896158 19 Li 2.795646 2.920004 2.684386 4.449833 4.204820 20 H 3.450430 2.187653 3.036540 1.101794 2.955599 6 7 8 9 10 6 C 0.000000 7 H 3.777199 0.000000 8 H 2.187468 5.188996 0.000000 9 H 3.362418 2.705142 3.808900 0.000000 10 H 3.267771 4.287816 2.287233 2.429150 0.000000 11 H 2.196349 2.601467 4.050847 2.751125 4.168872 12 H 2.190405 4.706074 1.768039 4.250754 2.858065 13 H 1.099004 4.749983 2.389633 4.167445 3.997269 14 H 1.105603 3.584017 3.033858 3.958564 3.986332 15 C 3.601982 2.189103 4.303022 3.112302 3.265993 16 H 4.432896 2.648882 5.216233 4.124715 4.268696 17 C 3.473714 3.355617 3.393688 3.114575 2.194312 18 H 4.013159 4.307005 3.602206 4.131744 2.733667 19 Li 4.960436 3.590679 4.782165 2.844245 2.694114 20 H 2.187089 3.782555 3.142544 2.362137 3.359060 11 12 13 14 15 11 H 0.000000 12 H 4.153505 0.000000 13 H 2.729287 2.772445 0.000000 14 H 2.391776 2.355517 1.773807 0.000000 15 C 3.747611 3.382042 4.698688 3.391102 0.000000 16 H 4.528851 4.049456 5.508011 4.004476 1.080847 17 C 4.250023 2.612823 4.496254 3.565929 1.438064 18 H 5.131043 2.545486 4.947383 4.021339 2.208011 19 Li 5.028173 4.558767 5.967424 5.237897 2.470671 20 H 1.769918 3.989645 2.418410 3.057726 4.402149 16 17 18 19 20 16 H 0.000000 17 C 2.216383 0.000000 18 H 2.620696 1.065857 0.000000 19 Li 3.098375 2.107212 2.783187 0.000000 20 H 5.393640 4.350735 5.186842 4.959681 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1182512 1.7458609 1.4690023 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.3008204961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000472 -0.000606 -0.000205 Rot= 1.000000 -0.000198 -0.000001 -0.000161 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318619376303E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=1.42D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.65D-03 Max=1.71D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.43D-04 Max=6.71D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.71D-05 Max=5.07D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.52D-06 Max=8.07D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.41D-06 Max=9.56D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.06D-07 Max=1.62D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=3.01D-08 Max=1.45D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.20D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438660 -0.000293701 -0.000655526 2 6 0.000388531 -0.000461615 -0.000544917 3 6 0.000044436 -0.000599678 0.000076776 4 6 0.000471110 -0.000084680 -0.000497037 5 6 -0.000375682 0.000019374 -0.000199816 6 6 0.000803385 0.000385952 0.000384953 7 1 0.000049158 -0.000016374 -0.000079797 8 1 -0.000083277 0.000082332 -0.000048171 9 1 0.000018541 -0.000066490 -0.000060902 10 1 0.000033565 -0.000094254 0.000015174 11 1 0.000047823 0.000032157 -0.000089456 12 1 -0.000082247 -0.000064743 -0.000046650 13 1 0.000046632 0.000067084 0.000148149 14 1 0.000187672 0.000048575 0.000013351 15 6 -0.000383341 -0.000556772 0.000490591 16 1 -0.000064627 -0.000039533 0.000079046 17 6 -0.000313989 -0.000526194 0.000738634 18 1 0.000030221 -0.000053901 -0.000001358 19 3 -0.001278461 0.002281556 0.000320193 20 1 0.000021892 -0.000059093 -0.000043237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281556 RMS 0.000448228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.004921318 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 7.85815 # 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 -0.954647 -1.224958 -0.414171 2 6 0 0.119984 -0.837546 0.580904 3 6 0 -0.000500 0.741553 0.666694 4 6 0 1.540970 -1.132466 0.064355 5 6 0 1.239539 1.308178 -0.071368 6 6 0 1.953253 0.115962 -0.734659 7 1 0 -1.020658 -2.218006 -0.793545 8 1 0 1.909854 1.821635 0.634359 9 1 0 -0.036584 -1.325062 1.561657 10 1 0 0.029387 1.096696 1.715038 11 1 0 1.564478 -2.038504 -0.560489 12 1 0 0.937178 2.054021 -0.823497 13 1 0 3.044014 0.248810 -0.758351 14 1 0 1.614847 0.014751 -1.782258 15 6 0 -1.648118 -0.121288 -0.808717 16 1 0 -2.402359 -0.100436 -1.582517 17 6 0 -1.324262 1.032108 -0.010906 18 1 0 -1.549265 2.028473 -0.316570 19 3 0 -2.492494 0.162669 1.503683 20 1 0 2.232349 -1.304369 0.904840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514957 0.000000 3 C 2.438408 1.586011 0.000000 4 C 2.542764 1.540455 2.500178 0.000000 5 C 3.368790 2.506590 1.550322 2.462930 0.000000 6 C 3.218177 2.449645 2.484412 1.538497 1.539715 7 H 1.065095 2.257398 3.454274 2.911413 4.250177 8 H 4.311207 3.205890 2.194783 3.031120 1.100459 9 H 2.180999 1.106373 2.252368 2.183502 3.351002 10 H 3.300292 2.244049 1.107268 3.158924 2.168049 11 H 2.651275 2.198100 3.418166 1.100858 3.397809 12 H 3.807657 3.316822 2.196015 3.362521 1.101545 13 H 4.275482 3.394661 3.397442 2.200888 2.202348 14 H 3.163992 2.923280 3.022409 2.175212 2.177373 15 C 1.361857 2.360139 2.374022 3.457603 3.305393 16 H 2.173811 3.403812 3.396590 4.396262 4.187026 17 C 2.322409 2.435506 1.515226 3.591741 2.579331 18 H 3.308762 3.435974 2.240902 4.436912 2.890740 19 Li 2.822878 2.945673 2.691782 4.474133 4.209638 20 H 3.450079 2.187452 3.037783 1.101804 2.960415 6 7 8 9 10 6 C 0.000000 7 H 3.780875 0.000000 8 H 2.187558 5.190906 0.000000 9 H 3.362896 2.704205 3.814473 0.000000 10 H 3.265595 4.287520 2.286823 2.427507 0.000000 11 H 2.196180 2.601819 4.055566 2.752436 4.167014 12 H 2.190062 4.699386 1.767894 4.249162 2.860894 13 H 1.099077 4.754784 2.387412 4.165284 3.990556 14 H 1.105543 3.592860 3.031814 3.962839 3.989407 15 C 3.609936 2.188644 4.303090 3.108824 3.266014 16 H 4.442640 2.648712 5.215753 4.120975 4.268534 17 C 3.479259 3.356775 3.391051 3.112446 2.194407 18 H 4.012496 4.305753 3.593404 4.130634 2.736381 19 Li 4.977652 3.620935 4.784199 2.871967 2.697584 20 H 2.187051 3.781706 3.154213 2.362180 3.357763 11 12 13 14 15 11 H 0.000000 12 H 4.148667 0.000000 13 H 2.731296 2.775210 0.000000 14 H 2.389794 2.353100 1.773609 0.000000 15 C 3.749414 3.378748 4.706975 3.407819 0.000000 16 H 4.531716 4.046023 5.519439 4.023818 1.080778 17 C 4.251532 2.611268 4.500452 3.579255 1.439343 18 H 5.127884 2.537721 4.945764 4.026776 2.207590 19 Li 5.056184 4.555835 5.981399 5.262085 2.478063 20 H 1.769801 3.992919 2.416065 3.056450 4.403860 16 17 18 19 20 16 H 0.000000 17 C 2.216959 0.000000 18 H 2.619665 1.066208 0.000000 19 Li 3.098706 2.101112 2.772044 0.000000 20 H 5.396010 4.352838 5.186548 4.983468 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1200474 1.7409657 1.4642522 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.2553663599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000455 -0.000613 -0.000206 Rot= 1.000000 -0.000201 0.000006 -0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316475370678E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=1.41D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.63D-03 Max=1.67D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.37D-04 Max=6.66D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.67D-05 Max=5.05D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.44D-06 Max=7.98D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.40D-06 Max=9.38D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.04D-07 Max=1.61D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.98D-08 Max=1.43D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.58D-09 Max=3.23D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388130 -0.000276436 -0.000619119 2 6 0.000353958 -0.000435733 -0.000527587 3 6 0.000026528 -0.000563068 0.000057138 4 6 0.000444443 -0.000069857 -0.000449646 5 6 -0.000345598 0.000015499 -0.000160041 6 6 0.000741407 0.000367192 0.000373213 7 1 0.000045101 -0.000014301 -0.000076799 8 1 -0.000078546 0.000073305 -0.000040861 9 1 0.000017297 -0.000062836 -0.000058515 10 1 0.000027770 -0.000088627 0.000012733 11 1 0.000047448 0.000030543 -0.000080847 12 1 -0.000073390 -0.000059046 -0.000040007 13 1 0.000040647 0.000062654 0.000137906 14 1 0.000173083 0.000046884 0.000016108 15 6 -0.000377957 -0.000523011 0.000455814 16 1 -0.000063509 -0.000038995 0.000076092 17 6 -0.000286310 -0.000489767 0.000640255 18 1 0.000028747 -0.000051778 -0.000005402 19 3 -0.001128919 0.002129608 0.000327597 20 1 0.000019670 -0.000052229 -0.000038031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129608 RMS 0.000414447 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.005193416 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.03679 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951996 -1.226898 -0.418409 2 6 0 0.122353 -0.840565 0.577276 3 6 0 -0.000341 0.737661 0.667015 4 6 0 1.544003 -1.132940 0.061304 5 6 0 1.237139 1.308282 -0.072342 6 6 0 1.958302 0.118488 -0.732007 7 1 0 -1.017148 -2.219412 -0.799745 8 1 0 1.904094 1.828070 0.631887 9 1 0 -0.035357 -1.330144 1.556772 10 1 0 0.031579 1.089554 1.716362 11 1 0 1.568452 -2.036373 -0.567310 12 1 0 0.930973 2.049926 -0.827142 13 1 0 3.048936 0.254179 -0.747168 14 1 0 1.628463 0.018388 -1.782382 15 6 0 -1.650815 -0.124971 -0.805673 16 1 0 -2.407948 -0.103562 -1.576536 17 6 0 -1.326212 1.028818 -0.006589 18 1 0 -1.546992 2.024925 -0.317367 19 3 0 -2.505406 0.187640 1.507668 20 1 0 2.234086 -1.308631 0.902089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514883 0.000000 3 C 2.437886 1.585529 0.000000 4 C 2.543416 1.540389 2.500206 0.000000 5 C 3.367374 2.506449 1.550358 2.464059 0.000000 6 C 3.221528 2.450451 2.485341 1.538525 1.539755 7 H 1.065244 2.257404 3.453920 2.912271 4.249182 8 H 4.311984 3.209235 2.194789 3.036908 1.100430 9 H 2.179961 1.106333 2.251380 2.183962 3.351797 10 H 3.300094 2.243015 1.107238 3.156916 2.168104 11 H 2.651430 2.198007 3.417592 1.100883 3.397274 12 H 3.801343 3.313788 2.195880 3.360919 1.101589 13 H 4.278916 3.393744 3.395844 2.200579 2.202074 14 H 3.173316 2.928166 3.028185 2.175286 2.177429 15 C 1.361089 2.359819 2.374238 3.460420 3.306397 16 H 2.173233 3.403602 3.396726 4.400007 4.188384 17 C 2.323336 2.435946 1.515403 3.593875 2.579377 18 H 3.307353 3.434841 2.240131 4.435060 2.885307 19 Li 2.850224 2.971188 2.698995 4.498179 4.214132 20 H 3.449857 2.187236 3.038953 1.101817 2.965072 6 7 8 9 10 6 C 0.000000 7 H 3.784662 0.000000 8 H 2.187651 5.192815 0.000000 9 H 3.363290 2.703310 3.819842 0.000000 10 H 3.263394 4.287176 2.286439 2.425879 0.000000 11 H 2.196026 2.602471 4.060128 2.753668 4.165159 12 H 2.189728 4.692885 1.767753 4.247553 2.863675 13 H 1.099147 4.759669 2.385285 4.163061 3.983876 14 H 1.105487 3.601747 3.029788 3.966962 3.992323 15 C 3.618069 2.188207 4.303292 3.105365 3.265912 16 H 4.452716 2.648500 5.215558 4.117197 4.268255 17 C 3.484676 3.357919 3.388411 3.110483 2.194503 18 H 4.011673 4.304396 3.584666 4.129640 2.739134 19 Li 4.994559 3.651435 4.785572 2.899522 2.700611 20 H 2.187006 3.781042 3.165564 2.362084 3.356392 11 12 13 14 15 11 H 0.000000 12 H 4.143878 0.000000 13 H 2.733277 2.777926 0.000000 14 H 2.387896 2.350770 1.773417 0.000000 15 C 3.751527 3.375835 4.715382 3.424643 0.000000 16 H 4.534982 4.043203 5.531131 4.043496 1.080713 17 C 4.253103 2.609761 4.504491 3.592286 1.440532 18 H 5.124705 2.529981 4.943968 4.031870 2.207097 19 Li 5.084102 4.552818 5.994950 5.286015 2.485880 20 H 1.769692 3.996029 2.413794 3.055183 4.405673 16 17 18 19 20 16 H 0.000000 17 C 2.217470 0.000000 18 H 2.618628 1.066563 0.000000 19 Li 3.099454 2.095485 2.761327 0.000000 20 H 5.398542 4.354892 5.186157 5.006829 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1216184 1.7361193 1.4594971 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.2094671779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000440 -0.000619 -0.000205 Rot= 1.000000 -0.000204 0.000012 -0.000165 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314497281100E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=1.40D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.61D-03 Max=1.63D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.31D-04 Max=6.60D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.63D-05 Max=5.02D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.36D-06 Max=7.88D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.39D-06 Max=9.23D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=2.02D-07 Max=1.60D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.96D-08 Max=1.43D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.57D-09 Max=3.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338438 -0.000260242 -0.000572856 2 6 0.000322172 -0.000407263 -0.000503866 3 6 0.000012794 -0.000524494 0.000041095 4 6 0.000414004 -0.000057820 -0.000412745 5 6 -0.000314959 0.000013295 -0.000124641 6 6 0.000683286 0.000349280 0.000359332 7 1 0.000040590 -0.000012718 -0.000072081 8 1 -0.000073624 0.000065010 -0.000034345 9 1 0.000016689 -0.000058731 -0.000055388 10 1 0.000022666 -0.000082709 0.000010574 11 1 0.000045510 0.000029384 -0.000073982 12 1 -0.000065045 -0.000053543 -0.000033963 13 1 0.000034998 0.000058143 0.000128386 14 1 0.000159720 0.000045599 0.000018454 15 6 -0.000366737 -0.000490442 0.000423302 16 1 -0.000061335 -0.000038322 0.000072801 17 6 -0.000259185 -0.000453637 0.000551841 18 1 0.000027241 -0.000049648 -0.000008698 19 3 -0.000994762 0.001975909 0.000321323 20 1 0.000017541 -0.000047049 -0.000034543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975909 RMS 0.000381509 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.005560910 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.21544 # 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 -0.949481 -1.228900 -0.422634 2 6 0 0.124701 -0.843625 0.573528 3 6 0 -0.000262 0.733729 0.667254 4 6 0 1.547056 -1.133373 0.058235 5 6 0 1.234761 1.308387 -0.073142 6 6 0 1.963363 0.121103 -0.729236 7 1 0 -1.013746 -2.220839 -0.806011 8 1 0 1.898253 1.834336 0.629739 9 1 0 -0.034046 -1.335294 1.551786 10 1 0 0.033528 1.082334 1.717613 11 1 0 1.572538 -2.034150 -0.574178 12 1 0 0.924971 2.045928 -0.830542 13 1 0 3.053795 0.259617 -0.735830 14 1 0 1.642119 0.022243 -1.782332 15 6 0 -1.653651 -0.128721 -0.802604 16 1 0 -2.413822 -0.106891 -1.570375 17 6 0 -1.328117 1.025514 -0.002550 18 1 0 -1.544654 2.021302 -0.318521 19 3 0 -2.517798 0.212786 1.511875 20 1 0 2.235782 -1.312862 0.899353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514808 0.000000 3 C 2.437373 1.585070 0.000000 4 C 2.544220 1.540317 2.500233 0.000000 5 C 3.366138 2.506306 1.550386 2.465153 0.000000 6 C 3.225085 2.451240 2.486226 1.538549 1.539794 7 H 1.065387 2.257412 3.453568 2.913281 4.248331 8 H 4.312829 3.212495 2.194789 3.042574 1.100403 9 H 2.178916 1.106312 2.250421 2.184342 3.352508 10 H 3.299813 2.241999 1.107213 3.154942 2.168147 11 H 2.651787 2.197911 3.417017 1.100906 3.396716 12 H 3.795321 3.310796 2.195749 3.359297 1.101632 13 H 4.282522 3.392810 3.394214 2.200278 2.201809 14 H 3.182849 2.932979 3.033826 2.175356 2.177484 15 C 1.360378 2.359526 2.374447 3.463365 3.307615 16 H 2.172673 3.403410 3.396895 4.403929 4.190092 17 C 2.324268 2.436437 1.515577 3.595985 2.579407 18 H 3.305886 3.433701 2.239362 4.433124 2.879862 19 Li 2.877569 2.996547 2.706059 4.521974 4.218331 20 H 3.449724 2.187009 3.040115 1.101834 2.969635 6 7 8 9 10 6 C 0.000000 7 H 3.788636 0.000000 8 H 2.187743 5.194763 0.000000 9 H 3.363599 2.702445 3.824984 0.000000 10 H 3.261181 4.286771 2.286083 2.424250 0.000000 11 H 2.195883 2.603357 4.064565 2.754856 4.163331 12 H 2.189401 4.686633 1.767618 4.245923 2.866405 13 H 1.099214 4.764712 2.383233 4.160732 3.977218 14 H 1.105433 3.610850 3.027767 3.970992 3.995119 15 C 3.626374 2.187795 4.303629 3.101950 3.265688 16 H 4.463098 2.648252 5.215636 4.113417 4.267861 17 C 3.489967 3.359045 3.385771 3.108697 2.194599 18 H 4.010689 4.302937 3.575999 4.128767 2.741926 19 Li 5.011166 3.682023 4.786344 2.926973 2.703276 20 H 2.186954 3.780492 3.176707 2.361840 3.355062 11 12 13 14 15 11 H 0.000000 12 H 4.139095 0.000000 13 H 2.735255 2.780607 0.000000 14 H 2.386049 2.348512 1.773230 0.000000 15 C 3.753816 3.373303 4.723909 3.441621 0.000000 16 H 4.538480 4.040980 5.543071 4.063528 1.080652 17 C 4.254656 2.608298 4.508376 3.605063 1.441637 18 H 5.121419 2.522265 4.942006 4.036645 2.206539 19 Li 5.111867 4.549723 6.008079 5.309709 2.494031 20 H 1.769588 3.999029 2.411567 3.053912 4.407554 16 17 18 19 20 16 H 0.000000 17 C 2.217921 0.000000 18 H 2.617594 1.066920 0.000000 19 Li 3.100527 2.090299 2.751015 0.000000 20 H 5.401179 4.356926 5.185707 5.029841 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1229868 1.7313338 1.4547272 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.1630740542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000426 -0.000624 -0.000203 Rot= 1.000000 -0.000207 0.000017 -0.000166 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312680844757E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=1.39D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.60D-03 Max=1.60D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.26D-04 Max=6.55D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.59D-05 Max=4.99D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.29D-06 Max=7.79D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.38D-06 Max=9.08D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.99D-07 Max=1.58D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.94D-08 Max=1.42D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=3.27D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290310 -0.000245071 -0.000519432 2 6 0.000292643 -0.000376929 -0.000474880 3 6 0.000002401 -0.000484522 0.000028242 4 6 0.000380622 -0.000048076 -0.000384219 5 6 -0.000284218 0.000012415 -0.000092866 6 6 0.000627974 0.000331859 0.000343544 7 1 0.000035795 -0.000011581 -0.000066048 8 1 -0.000068558 0.000057329 -0.000028499 9 1 0.000016543 -0.000054304 -0.000051667 10 1 0.000018144 -0.000076574 0.000008673 11 1 0.000042331 0.000028602 -0.000068493 12 1 -0.000057186 -0.000048202 -0.000028412 13 1 0.000029567 0.000053550 0.000119405 14 1 0.000147299 0.000044605 0.000020505 15 6 -0.000350541 -0.000458749 0.000392176 16 1 -0.000058262 -0.000037486 0.000069149 17 6 -0.000232752 -0.000417845 0.000472006 18 1 0.000025725 -0.000047522 -0.000011357 19 3 -0.000873336 0.001821702 0.000304635 20 1 0.000015499 -0.000043199 -0.000032462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821702 RMS 0.000349308 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.006047775 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.39410 # 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 -0.947120 -1.230978 -0.426782 2 6 0 0.127032 -0.846715 0.569687 3 6 0 -0.000252 0.729769 0.667420 4 6 0 1.550103 -1.133775 0.055090 5 6 0 1.232415 1.308504 -0.073762 6 6 0 1.968446 0.123822 -0.726345 7 1 0 -1.010503 -2.222318 -0.812224 8 1 0 1.892344 1.840443 0.627925 9 1 0 -0.032600 -1.340483 1.546739 10 1 0 0.035235 1.075054 1.718797 11 1 0 1.576637 -2.031802 -0.581216 12 1 0 0.919179 2.042044 -0.833689 13 1 0 3.058606 0.265120 -0.724289 14 1 0 1.655866 0.026370 -1.782122 15 6 0 -1.656607 -0.132549 -0.799504 16 1 0 -2.419937 -0.110439 -1.564046 17 6 0 -1.329970 1.022197 0.001214 18 1 0 -1.542245 2.017596 -0.320041 19 3 0 -2.529708 0.238081 1.516205 20 1 0 2.237442 -1.317167 0.896525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514731 0.000000 3 C 2.436875 1.584631 0.000000 4 C 2.545147 1.540241 2.500269 0.000000 5 C 3.365110 2.506166 1.550405 2.466223 0.000000 6 C 3.228892 2.452029 2.487072 1.538571 1.539830 7 H 1.065523 2.257421 3.453226 2.914423 4.247672 8 H 4.313767 3.215671 2.194785 3.048154 1.100377 9 H 2.177872 1.106309 2.249487 2.184649 3.353121 10 H 3.299441 2.241000 1.107193 3.153042 2.168181 11 H 2.652267 2.197809 3.416423 1.100928 3.396122 12 H 3.789632 3.307853 2.195620 3.357651 1.101674 13 H 4.286334 3.391855 3.392546 2.199982 2.201547 14 H 3.192712 2.937792 3.039368 2.175425 2.177538 15 C 1.359720 2.359256 2.374651 3.466378 3.309046 16 H 2.172134 3.403230 3.397096 4.407952 4.192138 17 C 2.325199 2.436975 1.515748 3.598046 2.579421 18 H 3.304361 3.432548 2.238598 4.431082 2.874405 19 Li 2.904809 3.021746 2.712995 4.545515 4.222248 20 H 3.449638 2.186773 3.041334 1.101853 2.974170 6 7 8 9 10 6 C 0.000000 7 H 3.792873 0.000000 8 H 2.187836 5.196785 0.000000 9 H 3.363820 2.701599 3.829872 0.000000 10 H 3.258967 4.286292 2.285755 2.422607 0.000000 11 H 2.195744 2.604411 4.068903 2.756040 4.161555 12 H 2.189077 4.680696 1.767486 4.244267 2.869078 13 H 1.099281 4.769982 2.381237 4.158255 3.970572 14 H 1.105382 3.620335 3.025741 3.974988 3.997827 15 C 3.634844 2.187407 4.304103 3.098607 3.265345 16 H 4.473760 2.647975 5.215980 4.109668 4.267356 17 C 3.495134 3.360151 3.383135 3.107100 2.194691 18 H 4.009541 4.301380 3.567412 4.128026 2.744757 19 Li 5.027472 3.712564 4.786560 2.954378 2.705642 20 H 2.186896 3.779982 3.187748 2.361443 3.353889 11 12 13 14 15 11 H 0.000000 12 H 4.134273 0.000000 13 H 2.737253 2.783267 0.000000 14 H 2.384225 2.346311 1.773046 0.000000 15 C 3.756153 3.371157 4.732551 3.458797 0.000000 16 H 4.542048 4.039344 5.555238 4.083926 1.080595 17 C 4.256113 2.606879 4.512108 3.617620 1.442664 18 H 5.117936 2.514566 4.939881 4.041111 2.205921 19 Li 5.139418 4.546549 6.020781 5.333181 2.502435 20 H 1.769487 4.001969 2.409353 3.052618 4.409473 16 17 18 19 20 16 H 0.000000 17 C 2.218318 0.000000 18 H 2.616568 1.067280 0.000000 19 Li 3.101849 2.085523 2.741087 0.000000 20 H 5.403867 4.358971 5.185240 5.052576 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1241683 1.7266230 1.4499352 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.1161524023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000414 -0.000629 -0.000199 Rot= 1.000000 -0.000211 0.000021 -0.000167 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311022224037E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=1.38D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.58D-03 Max=1.57D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.21D-04 Max=6.49D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.55D-05 Max=4.96D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.21D-06 Max=7.71D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.37D-06 Max=8.95D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.97D-07 Max=1.57D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.92D-08 Max=1.42D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=3.29D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244303 -0.000230812 -0.000461192 2 6 0.000264953 -0.000345346 -0.000441724 3 6 -0.000005316 -0.000443651 0.000018135 4 6 0.000345169 -0.000040151 -0.000362086 5 6 -0.000253658 0.000012534 -0.000064143 6 6 0.000574699 0.000314577 0.000326005 7 1 0.000030865 -0.000010838 -0.000059065 8 1 -0.000063373 0.000050163 -0.000023211 9 1 0.000016703 -0.000049660 -0.000047490 10 1 0.000014123 -0.000070297 0.000007003 11 1 0.000038218 0.000028130 -0.000064025 12 1 -0.000049777 -0.000042990 -0.000023272 13 1 0.000024271 0.000048875 0.000110791 14 1 0.000135579 0.000043781 0.000022352 15 6 -0.000330314 -0.000427628 0.000361875 16 1 -0.000054463 -0.000036468 0.000065155 17 6 -0.000207132 -0.000382412 0.000399598 18 1 0.000024214 -0.000045406 -0.000013465 19 3 -0.000762602 0.001667936 0.000280258 20 1 0.000013536 -0.000040337 -0.000031499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667936 RMS 0.000317819 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.006682395 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.57275 # 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 -0.944931 -1.233145 -0.430792 2 6 0 0.129355 -0.849824 0.565777 3 6 0 -0.000306 0.725789 0.667522 4 6 0 1.553120 -1.134154 0.051811 5 6 0 1.230113 1.308644 -0.074190 6 6 0 1.973559 0.126660 -0.723330 7 1 0 -1.007467 -2.223886 -0.818268 8 1 0 1.886381 1.846395 0.626460 9 1 0 -0.030968 -1.345685 1.541670 10 1 0 0.036699 1.067732 1.719922 11 1 0 1.580654 -2.029294 -0.588546 12 1 0 0.913608 2.038292 -0.836565 13 1 0 3.063378 0.270686 -0.712501 14 1 0 1.669751 0.030829 -1.781761 15 6 0 -1.659666 -0.136469 -0.796365 16 1 0 -2.426254 -0.114225 -1.557562 17 6 0 -1.331762 1.018866 0.004702 18 1 0 -1.539754 2.013804 -0.321942 19 3 0 -2.541167 0.263506 1.520572 20 1 0 2.239070 -1.321647 0.893501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514654 0.000000 3 C 2.436398 1.584210 0.000000 4 C 2.546166 1.540166 2.500323 0.000000 5 C 3.364323 2.506035 1.550414 2.467280 0.000000 6 C 3.232991 2.452837 2.487884 1.538592 1.539864 7 H 1.065652 2.257429 3.452901 2.915674 4.247255 8 H 4.314821 3.218761 2.194774 3.053679 1.100352 9 H 2.176832 1.106321 2.248573 2.184893 3.353623 10 H 3.298970 2.240013 1.107177 3.151258 2.168205 11 H 2.652795 2.197698 3.415790 1.100950 3.395477 12 H 3.784325 3.304971 2.195490 3.355980 1.101716 13 H 4.290385 3.390874 3.390831 2.199688 2.201286 14 H 3.203016 2.942670 3.044840 2.175494 2.177589 15 C 1.359113 2.359005 2.374854 3.469404 3.310696 16 H 2.171615 3.403060 3.397329 4.412001 4.194516 17 C 2.326123 2.437555 1.515916 3.600036 2.579418 18 H 3.302777 3.431375 2.237839 4.428904 2.868936 19 Li 2.931852 3.046773 2.719813 4.568796 4.225888 20 H 3.449558 2.186531 3.042675 1.101873 2.978734 6 7 8 9 10 6 C 0.000000 7 H 3.797446 0.000000 8 H 2.187926 5.198921 0.000000 9 H 3.363949 2.700757 3.834477 0.000000 10 H 3.256766 4.285725 2.285455 2.420937 0.000000 11 H 2.195604 2.605573 4.073165 2.757256 4.159855 12 H 2.188756 4.675149 1.767358 4.242584 2.871686 13 H 1.099348 4.775547 2.379285 4.155588 3.963931 14 H 1.105332 3.630365 3.023697 3.978998 4.000477 15 C 3.643473 2.187041 4.304722 3.095362 3.264882 16 H 4.484676 2.647675 5.216590 4.105987 4.266739 17 C 3.500173 3.361233 3.380508 3.105711 2.194779 18 H 4.008215 4.299730 3.558918 4.127427 2.747629 19 Li 5.043469 3.742930 4.786247 2.981785 2.707751 20 H 2.186832 3.779443 3.198780 2.360884 3.352991 11 12 13 14 15 11 H 0.000000 12 H 4.129373 0.000000 13 H 2.739296 2.785917 0.000000 14 H 2.382395 2.344154 1.772863 0.000000 15 C 3.758410 3.369412 4.741302 3.476206 0.000000 16 H 4.545525 4.038297 5.567615 4.104700 1.080543 17 C 4.257392 2.605502 4.515684 3.629980 1.443617 18 H 5.114163 2.506875 4.937592 4.045267 2.205250 19 Li 5.166694 4.543284 6.033042 5.356434 2.511021 20 H 1.769389 4.004894 2.407126 3.051286 4.411399 16 17 18 19 20 16 H 0.000000 17 C 2.218665 0.000000 18 H 2.615558 1.067641 0.000000 19 Li 3.103352 2.081128 2.731525 0.000000 20 H 5.406555 4.361057 5.184790 5.075096 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1251720 1.7220026 1.4451159 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.0686767449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000403 -0.000634 -0.000194 Rot= 1.000000 -0.000215 0.000024 -0.000167 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.309517660517E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=1.37D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.56D-03 Max=1.54D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.16D-04 Max=6.43D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.51D-05 Max=4.93D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.14D-06 Max=7.72D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.36D-06 Max=8.83D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.95D-07 Max=1.55D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.90D-08 Max=1.41D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.53D-09 Max=3.29D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200870 -0.000217296 -0.000400198 2 6 0.000238786 -0.000313032 -0.000405426 3 6 -0.000010880 -0.000402318 0.000010328 4 6 0.000308514 -0.000033615 -0.000344514 5 6 -0.000223467 0.000013350 -0.000038077 6 6 0.000522912 0.000297073 0.000306812 7 1 0.000025927 -0.000010426 -0.000051456 8 1 -0.000058082 0.000043429 -0.000018389 9 1 0.000017030 -0.000044885 -0.000042990 10 1 0.000010537 -0.000063942 0.000005538 11 1 0.000033459 0.000027912 -0.000060239 12 1 -0.000042786 -0.000037878 -0.000018493 13 1 0.000019059 0.000044118 0.000102387 14 1 0.000124354 0.000043010 0.000024068 15 6 -0.000306997 -0.000396796 0.000332073 16 1 -0.000050107 -0.000035249 0.000060864 17 6 -0.000182444 -0.000347349 0.000333717 18 1 0.000022714 -0.000043310 -0.000015081 19 3 -0.000661036 0.001515350 0.000250465 20 1 0.000011637 -0.000038146 -0.000031390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515350 RMS 0.000287075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.007501755 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.75140 # 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 -0.942933 -1.235420 -0.434605 2 6 0 0.131673 -0.852942 0.561822 3 6 0 -0.000415 0.721801 0.667566 4 6 0 1.556080 -1.134514 0.048339 5 6 0 1.227864 1.308816 -0.074406 6 6 0 1.978707 0.129635 -0.720190 7 1 0 -1.004687 -2.225580 -0.824025 8 1 0 1.880381 1.852190 0.625374 9 1 0 -0.029099 -1.350873 1.536614 10 1 0 0.037909 1.060385 1.720993 11 1 0 1.584496 -2.026586 -0.596287 12 1 0 0.908274 2.034702 -0.839142 13 1 0 3.068114 0.276310 -0.700427 14 1 0 1.683810 0.035678 -1.781256 15 6 0 -1.662810 -0.140496 -0.793185 16 1 0 -2.432737 -0.118267 -1.550936 17 6 0 -1.333485 1.015525 0.007903 18 1 0 -1.537169 2.009917 -0.324251 19 3 0 -2.552195 0.289043 1.524893 20 1 0 2.240672 -1.326401 0.890174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514574 0.000000 3 C 2.435947 1.583807 0.000000 4 C 2.547250 1.540091 2.500405 0.000000 5 C 3.363814 2.505917 1.550413 2.468331 0.000000 6 C 3.237424 2.453680 2.488665 1.538612 1.539893 7 H 1.065776 2.257437 3.452602 2.917014 4.247137 8 H 4.316016 3.221763 2.194756 3.059173 1.100330 9 H 2.175805 1.106347 2.247676 2.185078 3.353996 10 H 3.298390 2.239038 1.107166 3.149634 2.168218 11 H 2.653297 2.197578 3.415099 1.100974 3.394769 12 H 3.779460 3.302166 2.195358 3.354282 1.101757 13 H 4.294705 3.389863 3.389062 2.199392 2.201021 14 H 3.213867 2.947675 3.050264 2.175565 2.177637 15 C 1.358551 2.358770 2.375059 3.472390 3.312574 16 H 2.171115 3.402895 3.397596 4.416005 4.197226 17 C 2.327036 2.438172 1.516082 3.601929 2.579400 18 H 3.301137 3.430178 2.237086 4.426563 2.863454 19 Li 2.958604 3.071609 2.726512 4.591802 4.229248 20 H 3.449443 2.186288 3.044201 1.101895 2.983381 6 7 8 9 10 6 C 0.000000 7 H 3.802428 0.000000 8 H 2.188014 5.201209 0.000000 9 H 3.363979 2.699908 3.838761 0.000000 10 H 3.254592 4.285054 2.285178 2.419226 0.000000 11 H 2.195460 2.606786 4.077365 2.758540 4.158258 12 H 2.188437 4.670081 1.767232 4.240874 2.874217 13 H 1.099415 4.781469 2.377363 4.152687 3.957296 14 H 1.105284 3.641098 3.021625 3.983070 4.003094 15 C 3.652252 2.186699 4.305497 3.092247 3.264299 16 H 4.495823 2.647356 5.217472 4.102410 4.266009 17 C 3.505073 3.362287 3.377900 3.104549 2.194860 18 H 4.006695 4.297993 3.550537 4.126985 2.750546 19 Li 5.059138 3.772999 4.785425 3.009231 2.709624 20 H 2.186765 3.778804 3.209885 2.360158 3.352487 11 12 13 14 15 11 H 0.000000 12 H 4.124357 0.000000 13 H 2.741405 2.788565 0.000000 14 H 2.380535 2.342036 1.772680 0.000000 15 C 3.760466 3.368097 4.750156 3.493879 0.000000 16 H 4.548758 4.037856 5.580181 4.125858 1.080495 17 C 4.258415 2.604168 4.519098 3.642150 1.444501 18 H 5.110005 2.499184 4.935133 4.049097 2.204532 19 Li 5.193626 4.539916 6.044839 5.379456 2.519721 20 H 1.769292 4.007846 2.404860 3.049900 4.413303 16 17 18 19 20 16 H 0.000000 17 C 2.218968 0.000000 18 H 2.614568 1.068002 0.000000 19 Li 3.104979 2.077086 2.722319 0.000000 20 H 5.409192 4.363212 5.184392 5.097460 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1260020 1.7174900 1.4402658 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.0206279218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000393 -0.000638 -0.000188 Rot= 1.000000 -0.000220 0.000026 -0.000167 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.308163240308E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=1.36D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.55D-03 Max=1.51D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.12D-04 Max=6.38D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.47D-05 Max=4.90D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.08D-06 Max=7.74D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.35D-06 Max=8.72D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.93D-07 Max=1.54D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 19 RMS=2.88D-08 Max=1.40D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.52D-09 Max=3.30D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160411 -0.000204298 -0.000338284 2 6 0.000213911 -0.000280434 -0.000366938 3 6 -0.000014703 -0.000360913 0.000004410 4 6 0.000271486 -0.000028092 -0.000329828 5 6 -0.000193795 0.000014579 -0.000014445 6 6 0.000472239 0.000278988 0.000286028 7 1 0.000021100 -0.000010277 -0.000043514 8 1 -0.000052695 0.000037069 -0.000013965 9 1 0.000017405 -0.000040048 -0.000038292 10 1 0.000007342 -0.000057573 0.000004252 11 1 0.000028317 0.000027907 -0.000056812 12 1 -0.000036195 -0.000032847 -0.000014047 13 1 0.000013903 0.000039279 0.000094056 14 1 0.000113458 0.000042173 0.000025702 15 6 -0.000281462 -0.000366000 0.000302599 16 1 -0.000045352 -0.000033813 0.000056333 17 6 -0.000158825 -0.000312686 0.000273723 18 1 0.000021226 -0.000041244 -0.000016237 19 3 -0.000567547 0.001364564 0.000217162 20 1 0.000009776 -0.000036336 -0.000031903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364564 RMS 0.000257144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.008558069 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 8.93005 # 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 -0.941146 -1.237822 -0.438159 2 6 0 0.133992 -0.856059 0.557845 3 6 0 -0.000577 0.717815 0.667559 4 6 0 1.558959 -1.134862 0.044616 5 6 0 1.225684 1.309033 -0.074386 6 6 0 1.983891 0.132763 -0.716923 7 1 0 -1.002216 -2.227442 -0.829376 8 1 0 1.874365 1.857812 0.624709 9 1 0 -0.026942 -1.356022 1.531612 10 1 0 0.038851 1.053030 1.722015 11 1 0 1.588069 -2.023639 -0.604560 12 1 0 0.903204 2.031312 -0.841382 13 1 0 3.072818 0.281984 -0.688035 14 1 0 1.698067 0.040983 -1.780609 15 6 0 -1.666027 -0.144644 -0.789958 16 1 0 -2.439354 -0.122588 -1.544182 17 6 0 -1.335127 1.012176 0.010804 18 1 0 -1.534474 2.005930 -0.327000 19 3 0 -2.562799 0.314671 1.529089 20 1 0 2.242252 -1.331520 0.886434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514493 0.000000 3 C 2.435528 1.583421 0.000000 4 C 2.548372 1.540021 2.500524 0.000000 5 C 3.363622 2.505819 1.550399 2.469384 0.000000 6 C 3.242230 2.454573 2.489415 1.538631 1.539916 7 H 1.065893 2.257442 3.452337 2.918426 4.247376 8 H 4.317377 3.224665 2.194729 3.064651 1.100309 9 H 2.174796 1.106384 2.246793 2.185211 3.354224 10 H 3.297689 2.238071 1.107160 3.148217 2.168218 11 H 2.653701 2.197446 3.414330 1.101000 3.393982 12 H 3.775110 3.299459 2.195221 3.352561 1.101799 13 H 4.299321 3.388814 3.387232 2.199091 2.200750 14 H 3.225363 2.952860 3.055653 2.175641 2.177681 15 C 1.358033 2.358549 2.375272 3.475281 3.314697 16 H 2.170636 3.402735 3.397897 4.419896 4.200279 17 C 2.327934 2.438824 1.516245 3.603699 2.579367 18 H 3.299443 3.428951 2.236343 4.424026 2.857963 19 Li 2.984972 3.096224 2.733083 4.614509 4.232315 20 H 3.449253 2.186045 3.045974 1.101917 2.988161 6 7 8 9 10 6 C 0.000000 7 H 3.807893 0.000000 8 H 2.188096 5.203689 0.000000 9 H 3.363902 2.699037 3.842677 0.000000 10 H 3.252459 4.284264 2.284922 2.417460 0.000000 11 H 2.195307 2.607998 4.081511 2.759928 4.156792 12 H 2.188118 4.665593 1.767110 4.239139 2.876656 13 H 1.099483 4.787807 2.375462 4.149507 3.950672 14 H 1.105236 3.652688 3.019520 3.987241 4.005698 15 C 3.661174 2.186377 4.306448 3.089292 3.263594 16 H 4.507178 2.647021 5.218644 4.098975 4.265164 17 C 3.509820 3.363310 3.375325 3.103637 2.194933 18 H 4.004958 4.296175 3.542297 4.126719 2.753513 19 Li 5.074451 3.802646 4.784100 3.036740 2.711268 20 H 2.186694 3.777996 3.221130 2.359257 3.352499 11 12 13 14 15 11 H 0.000000 12 H 4.119193 0.000000 13 H 2.743601 2.791216 0.000000 14 H 2.378625 2.339949 1.772496 0.000000 15 C 3.762198 3.367251 4.759102 3.511834 0.000000 16 H 4.551595 4.038058 5.592916 4.147397 1.080450 17 C 4.259099 2.602881 4.522338 3.654127 1.445319 18 H 5.105364 2.491488 4.932492 4.052570 2.203771 19 Li 5.220139 4.536427 6.056144 5.402220 2.528468 20 H 1.769194 4.010864 2.402538 3.048446 4.415157 16 17 18 19 20 16 H 0.000000 17 C 2.219231 0.000000 18 H 2.613605 1.068362 0.000000 19 Li 3.106675 2.073374 2.713462 0.000000 20 H 5.411732 4.365464 5.184077 5.119713 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1266580 1.7131045 1.4353834 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.9719936820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000383 -0.000642 -0.000181 Rot= 1.000000 -0.000226 0.000027 -0.000167 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.306954734322E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=1.35D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.54D-03 Max=1.49D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.07D-04 Max=6.33D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.44D-05 Max=4.87D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=9.01D-06 Max=7.74D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.34D-06 Max=8.63D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.91D-07 Max=1.53D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 18 RMS=2.86D-08 Max=1.40D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123312 -0.000191553 -0.000277108 2 6 0.000190171 -0.000247949 -0.000327128 3 6 -0.000017105 -0.000319794 0.000000028 4 6 0.000234865 -0.000023274 -0.000316497 5 6 -0.000164814 0.000015948 0.000006804 6 6 0.000422440 0.000259968 0.000263692 7 1 0.000016494 -0.000010313 -0.000035506 8 1 -0.000047221 0.000031049 -0.000009898 9 1 0.000017722 -0.000035211 -0.000033516 10 1 0.000004512 -0.000051246 0.000003121 11 1 0.000023028 0.000028088 -0.000053441 12 1 -0.000029999 -0.000027891 -0.000009934 13 1 0.000008802 0.000034365 0.000085683 14 1 0.000102760 0.000041154 0.000027287 15 6 -0.000254468 -0.000335006 0.000273385 16 1 -0.000040337 -0.000032144 0.000051623 17 6 -0.000136429 -0.000278486 0.000219227 18 1 0.000019744 -0.000039217 -0.000016946 19 3 -0.000481399 0.001216157 0.000181960 20 1 0.000007921 -0.000034642 -0.000032838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216157 RMS 0.000228121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.009926610 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 9.10870 # 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 -0.939592 -1.240372 -0.441390 2 6 0 0.136314 -0.859163 0.553869 3 6 0 -0.000787 0.713841 0.667504 4 6 0 1.561729 -1.135201 0.040583 5 6 0 1.223591 1.309305 -0.074099 6 6 0 1.989110 0.136060 -0.713529 7 1 0 -1.000107 -2.229518 -0.834195 8 1 0 1.868361 1.863238 0.624519 9 1 0 -0.024445 -1.361101 1.526702 10 1 0 0.039503 1.045687 1.722993 11 1 0 1.591280 -2.020410 -0.613481 12 1 0 0.898435 2.028168 -0.843231 13 1 0 3.077486 0.287695 -0.675307 14 1 0 1.712533 0.046808 -1.779823 15 6 0 -1.669304 -0.148930 -0.786684 16 1 0 -2.446076 -0.127212 -1.537311 17 6 0 -1.336677 1.008822 0.013381 18 1 0 -1.531653 2.001838 -0.330230 19 3 0 -2.572981 0.340364 1.533084 20 1 0 2.243815 -1.337094 0.882169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514409 0.000000 3 C 2.435148 1.583051 0.000000 4 C 2.549504 1.539957 2.500688 0.000000 5 C 3.363795 2.505747 1.550372 2.470445 0.000000 6 C 3.247448 2.455528 2.490135 1.538650 1.539933 7 H 1.066005 2.257442 3.452115 2.919892 4.248040 8 H 4.318931 3.227452 2.194693 3.070121 1.100290 9 H 2.173811 1.106431 2.245922 2.185299 3.354285 10 H 3.296854 2.237113 1.107160 3.147054 2.168202 11 H 2.653939 2.197300 3.413463 1.101031 3.393101 12 H 3.771363 3.296877 2.195080 3.350819 1.101842 13 H 4.304257 3.387721 3.385337 2.198784 2.200469 14 H 3.237592 2.958271 3.061014 2.175722 2.177719 15 C 1.357554 2.358341 2.375497 3.478028 3.317088 16 H 2.170175 3.402576 3.398237 4.423607 4.203692 17 C 2.328813 2.439508 1.516408 3.605320 2.579324 18 H 3.297699 3.427691 2.235611 4.421258 2.852468 19 Li 3.010852 3.120577 2.739506 4.636882 4.235072 20 H 3.448948 2.185808 3.048057 1.101938 2.993114 6 7 8 9 10 6 C 0.000000 7 H 3.813913 0.000000 8 H 2.188172 5.206400 0.000000 9 H 3.363708 2.698128 3.846169 0.000000 10 H 3.250388 4.283336 2.284679 2.415626 0.000000 11 H 2.195141 2.609162 4.085602 2.761456 4.155487 12 H 2.187799 4.661805 1.766989 4.237386 2.878982 13 H 1.099553 4.794619 2.373577 4.146004 3.944076 14 H 1.105190 3.665281 3.017377 3.991542 4.008305 15 C 3.670227 2.186076 4.307597 3.086531 3.262762 16 H 4.518717 2.646675 5.220132 4.095724 4.264198 17 C 3.514394 3.364299 3.372801 3.103004 2.194995 18 H 4.002975 4.294286 3.534240 4.126649 2.756534 19 Li 5.089369 3.831740 4.782275 3.064320 2.712677 20 H 2.186621 3.776950 3.232565 2.358177 3.353150 11 12 13 14 15 11 H 0.000000 12 H 4.113856 0.000000 13 H 2.745903 2.793870 0.000000 14 H 2.376647 2.337894 1.772309 0.000000 15 C 3.763489 3.366933 4.768130 3.530079 0.000000 16 H 4.553889 4.038956 5.605795 4.169307 1.080411 17 C 4.259359 2.601648 4.525389 3.665887 1.446076 18 H 5.100139 2.483785 4.929658 4.055638 2.202975 19 Li 5.246147 4.532800 6.066922 5.424680 2.537196 20 H 1.769093 4.013981 2.400142 3.046908 4.416934 16 17 18 19 20 16 H 0.000000 17 C 2.219456 0.000000 18 H 2.612675 1.068720 0.000000 19 Li 3.108385 2.069971 2.704957 0.000000 20 H 5.414127 4.367841 5.183872 5.141893 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1271362 1.7088674 1.4304693 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.9227733266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000373 -0.000645 -0.000172 Rot= 1.000000 -0.000233 0.000028 -0.000166 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.305887490593E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=1.34D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.52D-03 Max=1.46D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.03D-04 Max=6.28D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.41D-05 Max=4.84D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.96D-06 Max=7.74D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.34D-06 Max=8.54D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-07 Max=1.52D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 18 RMS=2.84D-08 Max=1.39D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.49D-09 Max=3.29D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089967 -0.000178760 -0.000218193 2 6 0.000167474 -0.000215952 -0.000286786 3 6 -0.000018332 -0.000279315 -0.000003098 4 6 0.000199384 -0.000018918 -0.000303131 5 6 -0.000136756 0.000017197 0.000025564 6 6 0.000373385 0.000239674 0.000239840 7 1 0.000012216 -0.000010445 -0.000027681 8 1 -0.000041678 0.000025358 -0.000006173 9 1 0.000017889 -0.000030431 -0.000028781 10 1 0.000002035 -0.000045021 0.000002125 11 1 0.000017807 0.000028435 -0.000049844 12 1 -0.000024217 -0.000023026 -0.000006177 13 1 0.000003779 0.000029391 0.000077176 14 1 0.000092158 0.000039837 0.000028835 15 6 -0.000226648 -0.000303603 0.000244443 16 1 -0.000035180 -0.000030226 0.000046796 17 6 -0.000115417 -0.000244854 0.000170063 18 1 0.000018262 -0.000037242 -0.000017200 19 3 -0.000402157 0.001070730 0.000146242 20 1 0.000006030 -0.000032828 -0.000034021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070730 RMS 0.000200115 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 = 0.000000007 at pt 71 Maximum DWI gradient std dev = 0.011717596 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 9.28734 # 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 -0.938294 -1.243092 -0.444230 2 6 0 0.138642 -0.862243 0.549921 3 6 0 -0.001043 0.709893 0.667405 4 6 0 1.564365 -1.135530 0.036181 5 6 0 1.221607 1.309645 -0.073506 6 6 0 1.994354 0.139542 -0.710012 7 1 0 -0.998414 -2.231854 -0.838348 8 1 0 1.862409 1.868430 0.624874 9 1 0 -0.021555 -1.366082 1.521926 10 1 0 0.039839 1.038378 1.723930 11 1 0 1.594036 -2.016854 -0.623163 12 1 0 0.894012 2.025333 -0.844622 13 1 0 3.082110 0.293427 -0.662241 14 1 0 1.727198 0.053217 -1.778899 15 6 0 -1.672629 -0.153368 -0.783361 16 1 0 -2.452875 -0.132164 -1.530339 17 6 0 -1.338119 1.005471 0.015605 18 1 0 -1.528685 1.997635 -0.333990 19 3 0 -2.582734 0.366087 1.536797 20 1 0 2.245366 -1.343202 0.877266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514323 0.000000 3 C 2.434815 1.582697 0.000000 4 C 2.550620 1.539902 2.500907 0.000000 5 C 3.364384 2.505708 1.550330 2.471517 0.000000 6 C 3.253113 2.456557 2.490821 1.538670 1.539941 7 H 1.066111 2.257437 3.451944 2.921397 4.249199 8 H 4.320705 3.230103 2.194645 3.075576 1.100274 9 H 2.172857 1.106486 2.245061 2.185345 3.354157 10 H 3.295871 2.236161 1.107167 3.146196 2.168165 11 H 2.653944 2.197140 3.412476 1.101066 3.392112 12 H 3.768324 3.294454 2.194933 3.349066 1.101884 13 H 4.309532 3.386579 3.383377 2.198469 2.200177 14 H 3.250631 2.963946 3.066340 2.175810 2.177750 15 C 1.357113 2.358145 2.375740 3.480577 3.319775 16 H 2.169735 3.402420 3.398620 4.427070 4.207493 17 C 2.329666 2.440220 1.516569 3.606760 2.579275 18 H 3.295910 3.426395 2.234896 4.418224 2.846979 19 Li 3.036134 3.144616 2.745756 4.658877 4.237498 20 H 3.448487 2.185580 3.050507 1.101960 2.998274 6 7 8 9 10 6 C 0.000000 7 H 3.820557 0.000000 8 H 2.188238 5.209382 0.000000 9 H 3.363383 2.697167 3.849167 0.000000 10 H 3.248401 4.282248 2.284441 2.413710 0.000000 11 H 2.194959 2.610235 4.089628 2.763158 4.154373 12 H 2.187482 4.658858 1.766870 4.235624 2.881172 13 H 1.099625 4.801952 2.371703 4.142136 3.937535 14 H 1.105144 3.679015 3.015196 3.995997 4.010926 15 C 3.679395 2.185793 4.308978 3.084002 3.261796 16 H 4.530410 2.646320 5.221973 4.092700 4.263104 17 C 3.518768 3.365250 3.370354 3.102677 2.195045 18 H 4.000713 4.292335 3.526419 4.126797 2.759615 19 Li 5.103843 3.860140 4.779951 3.091969 2.713832 20 H 2.186548 3.775599 3.244216 2.356913 3.354565 11 12 13 14 15 11 H 0.000000 12 H 4.108327 0.000000 13 H 2.748325 2.796522 0.000000 14 H 2.374585 2.335874 1.772121 0.000000 15 C 3.764219 3.367215 4.777221 3.548605 0.000000 16 H 4.555493 4.040626 5.618789 4.191558 1.080375 17 C 4.259109 2.600484 4.528234 3.677390 1.446773 18 H 5.094225 2.476081 4.926612 4.058238 2.202151 19 Li 5.271551 4.529020 6.077130 5.446764 2.545831 20 H 1.768990 4.017223 2.397661 3.045275 4.418605 16 17 18 19 20 16 H 0.000000 17 C 2.219648 0.000000 18 H 2.611785 1.069074 0.000000 19 Li 3.110055 2.066859 2.696815 0.000000 20 H 5.416332 4.370365 5.183801 5.164030 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1274299 1.7048030 1.4255267 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.8729876521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000364 -0.000647 -0.000161 Rot= 1.000000 -0.000240 0.000027 -0.000165 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304956367196E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=1.33D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.51D-03 Max=1.44D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.99D-04 Max=6.23D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.37D-05 Max=4.81D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.91D-06 Max=7.73D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.33D-06 Max=8.46D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.88D-07 Max=1.50D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.82D-08 Max=1.38D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.47D-09 Max=3.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060787 -0.000165590 -0.000162970 2 6 0.000145788 -0.000184816 -0.000246643 3 6 -0.000018578 -0.000239837 -0.000005173 4 6 0.000165720 -0.000014850 -0.000288472 5 6 -0.000109929 0.000018078 0.000041593 6 6 0.000325033 0.000217803 0.000214523 7 1 0.000008368 -0.000010573 -0.000020265 8 1 -0.000036096 0.000020009 -0.000002808 9 1 0.000017825 -0.000025760 -0.000024204 10 1 -0.000000085 -0.000038954 0.000001246 11 1 0.000012847 0.000028939 -0.000045755 12 1 -0.000018891 -0.000018286 -0.000002815 13 1 -0.000001116 0.000024381 0.000068467 14 1 0.000081583 0.000038108 0.000030331 15 6 -0.000198511 -0.000271613 0.000215826 16 1 -0.000029980 -0.000028040 0.000041908 17 6 -0.000095964 -0.000211947 0.000126272 18 1 0.000016771 -0.000035334 -0.000016976 19 3 -0.000329626 0.000928968 0.000111216 20 1 0.000004056 -0.000030684 -0.000035301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928968 RMS 0.000173242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 71 Maximum DWI gradient std dev = 0.014095936 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 9.46597 # 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 -0.937274 -1.246005 -0.446610 2 6 0 0.140979 -0.865287 0.546027 3 6 0 -0.001342 0.705988 0.667266 4 6 0 1.566836 -1.135850 0.031352 5 6 0 1.219761 1.310064 -0.072561 6 6 0 1.999610 0.143222 -0.706382 7 1 0 -0.997195 -2.234502 -0.841696 8 1 0 1.856557 1.873334 0.625861 9 1 0 -0.018217 -1.370928 1.517330 10 1 0 0.039824 1.031127 1.724829 11 1 0 1.596241 -2.012925 -0.633712 12 1 0 0.889997 2.022881 -0.845470 13 1 0 3.086677 0.299155 -0.648859 14 1 0 1.742028 0.060276 -1.777836 15 6 0 -1.675988 -0.157974 -0.779989 16 1 0 -2.459721 -0.137467 -1.523282 17 6 0 -1.339435 1.002130 0.017441 18 1 0 -1.525548 1.993317 -0.338334 19 3 0 -2.592050 0.391792 1.540146 20 1 0 2.246912 -1.349916 0.871608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514234 0.000000 3 C 2.434536 1.582359 0.000000 4 C 2.551696 1.539858 2.501187 0.000000 5 C 3.365443 2.505708 1.550272 2.472601 0.000000 6 C 3.259252 2.457667 2.491470 1.538691 1.539940 7 H 1.066212 2.257424 3.451835 2.922927 4.250930 8 H 4.322726 3.232588 2.194584 3.081001 1.100262 9 H 2.171942 1.106547 2.244209 2.185357 3.353813 10 H 3.294723 2.235216 1.107181 3.145698 2.168103 11 H 2.653653 2.196963 3.411350 1.101107 3.391001 12 H 3.766115 3.292234 2.194780 3.347313 1.101926 13 H 4.315160 3.385382 3.381355 2.198145 2.199871 14 H 3.264536 2.969910 3.071613 2.175907 2.177774 15 C 1.356707 2.357961 2.376009 3.482876 3.322793 16 H 2.169315 3.402265 3.399051 4.430217 4.211713 17 C 2.330491 2.440958 1.516729 3.607986 2.579226 18 H 3.294085 3.425058 2.234200 4.414883 2.841512 19 Li 3.060696 3.168275 2.751800 4.680436 4.239569 20 H 3.447831 2.185366 3.053383 1.101980 3.003663 6 7 8 9 10 6 C 0.000000 7 H 3.827887 0.000000 8 H 2.188292 5.212671 0.000000 9 H 3.362912 2.696138 3.851588 0.000000 10 H 3.246525 4.280980 2.284199 2.411699 0.000000 11 H 2.194757 2.611180 4.093568 2.765071 4.153481 12 H 2.187168 4.656910 1.766754 4.233865 2.883194 13 H 1.099699 4.809845 2.369841 4.137864 3.931093 14 H 1.105098 3.694009 3.012982 4.000616 4.013566 15 C 3.688653 2.185529 4.310627 3.081743 3.260688 16 H 4.542218 2.645959 5.224213 4.089950 4.261873 17 C 3.522906 3.366159 3.368017 3.102691 2.195079 18 H 3.998131 4.290336 3.518907 4.127188 2.762759 19 Li 5.117814 3.887692 4.777132 3.119666 2.714703 20 H 2.186475 3.773875 3.256088 2.355464 3.356872 11 12 13 14 15 11 H 0.000000 12 H 4.102603 0.000000 13 H 2.750880 2.799159 0.000000 14 H 2.372432 2.333898 1.771929 0.000000 15 C 3.764270 3.368188 4.786349 3.567375 0.000000 16 H 4.556261 4.043160 5.631854 4.214095 1.080344 17 C 4.258257 2.599407 4.530850 3.688567 1.447413 18 H 5.087514 2.468384 4.923336 4.060280 2.201305 19 Li 5.296235 4.525071 6.086728 5.468376 2.554298 20 H 1.768882 4.020614 2.395091 3.043535 4.420142 16 17 18 19 20 16 H 0.000000 17 C 2.219808 0.000000 18 H 2.610943 1.069422 0.000000 19 Li 3.111626 2.064022 2.689051 0.000000 20 H 5.418296 4.373055 5.183881 5.186139 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1275305 1.7009380 1.4205623 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.8226949996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000354 -0.000649 -0.000148 Rot= 1.000000 -0.000248 0.000026 -0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304155703368E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=1.32D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.50D-03 Max=1.42D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.96D-04 Max=6.18D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.34D-05 Max=4.78D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.86D-06 Max=7.72D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.32D-06 Max=8.40D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.86D-07 Max=1.49D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.80D-08 Max=1.37D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.46D-09 Max=3.27D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036185 -0.000151703 -0.000112784 2 6 0.000125129 -0.000154932 -0.000207382 3 6 -0.000017995 -0.000201745 -0.000006331 4 6 0.000134502 -0.000010968 -0.000271383 5 6 -0.000084744 0.000018351 0.000054528 6 6 0.000277433 0.000194115 0.000187831 7 1 0.000005051 -0.000010585 -0.000013478 8 1 -0.000030524 0.000015035 0.000000154 9 1 0.000017462 -0.000021250 -0.000019906 10 1 -0.000001831 -0.000033107 0.000000466 11 1 0.000008324 0.000029591 -0.000040932 12 1 -0.000014081 -0.000013736 0.000000098 13 1 -0.000005794 0.000019381 0.000059522 14 1 0.000070990 0.000035860 0.000031724 15 6 -0.000170456 -0.000238900 0.000187626 16 1 -0.000024822 -0.000025569 0.000037014 17 6 -0.000078246 -0.000179979 0.000088055 18 1 0.000015267 -0.000033507 -0.000016238 19 3 -0.000263796 0.000791671 0.000077959 20 1 0.000001948 -0.000028023 -0.000036543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791671 RMS 0.000147618 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 = 0.000000010 at pt 41 Maximum DWI gradient std dev = 0.017314254 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 9.64460 # 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 -0.936556 -1.249133 -0.448453 2 6 0 0.143325 -0.868278 0.542220 3 6 0 -0.001682 0.702143 0.667091 4 6 0 1.569113 -1.136154 0.026042 5 6 0 1.218084 1.310575 -0.071210 6 6 0 2.004850 0.147111 -0.702659 7 1 0 -0.996503 -2.237510 -0.844094 8 1 0 1.850871 1.877875 0.627581 9 1 0 -0.014377 -1.375605 1.512962 10 1 0 0.039419 1.023964 1.725696 11 1 0 1.597801 -2.008578 -0.645222 12 1 0 0.886459 2.020903 -0.845671 13 1 0 3.091163 0.304845 -0.635219 14 1 0 1.756950 0.068040 -1.776640 15 6 0 -1.679366 -0.162759 -0.776572 16 1 0 -2.466580 -0.143145 -1.516162 17 6 0 -1.340606 0.998810 0.018848 18 1 0 -1.522218 1.988882 -0.343319 19 3 0 -2.600915 0.417414 1.543042 20 1 0 2.248461 -1.357290 0.865080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514142 0.000000 3 C 2.434318 1.582038 0.000000 4 C 2.552702 1.539827 2.501536 0.000000 5 C 3.367030 2.505754 1.550196 2.473695 0.000000 6 C 3.265882 2.458864 2.492077 1.538714 1.539928 7 H 1.066308 2.257403 3.451797 2.924467 4.253311 8 H 4.325018 3.234866 2.194507 3.086358 1.100253 9 H 2.171073 1.106613 2.243367 2.185340 3.353226 10 H 3.293390 2.234277 1.107204 3.145616 2.168010 11 H 2.653006 2.196771 3.410062 1.101155 3.389758 12 H 3.764877 3.290267 2.194624 3.345581 1.101967 13 H 4.321140 3.384129 3.379283 2.197813 2.199551 14 H 3.279328 2.976169 3.076799 2.176012 2.177788 15 C 1.356333 2.357790 2.376308 3.484868 3.326179 16 H 2.168914 3.402111 3.399533 4.432977 4.216389 17 C 2.331281 2.441718 1.516888 3.608960 2.579187 18 H 3.292232 3.423679 2.233530 4.411192 2.836089 19 Li 3.084400 3.191474 2.757603 4.701489 4.241262 20 H 3.446941 2.185170 3.056732 1.101998 3.009289 6 7 8 9 10 6 C 0.000000 7 H 3.835953 0.000000 8 H 2.188331 5.216297 0.000000 9 H 3.362279 2.695026 3.853334 0.000000 10 H 3.244795 4.279505 2.283939 2.409580 0.000000 11 H 2.194535 2.611967 4.097388 2.767225 4.152845 12 H 2.186859 4.656139 1.766641 4.232130 2.885012 13 H 1.099774 4.818320 2.367997 4.133156 3.924818 14 H 1.105053 3.710350 3.010748 4.005395 4.016224 15 C 3.697963 2.185281 4.312587 3.079797 3.259429 16 H 4.554089 2.645594 5.226905 4.087524 4.260495 17 C 3.526761 3.367022 3.365834 3.103080 2.195093 18 H 3.995179 4.288303 3.511795 4.127849 2.765972 19 Li 5.131210 3.914227 4.773827 3.147380 2.715259 20 H 2.186406 3.771717 3.268145 2.353832 3.360193 11 12 13 14 15 11 H 0.000000 12 H 4.096695 0.000000 13 H 2.753572 2.801761 0.000000 14 H 2.370185 2.331980 1.771734 0.000000 15 C 3.763526 3.369957 4.795475 3.586317 0.000000 16 H 4.556048 4.046669 5.644932 4.236821 1.080317 17 C 4.256714 2.598440 4.533208 3.699319 1.447996 18 H 5.079897 2.460713 4.919804 4.061648 2.200446 19 Li 5.320072 4.520941 6.095675 5.489384 2.562511 20 H 1.768770 4.024165 2.392433 3.041682 4.421510 16 17 18 19 20 16 H 0.000000 17 C 2.219940 0.000000 18 H 2.610157 1.069762 0.000000 19 Li 3.113038 2.061448 2.681690 0.000000 20 H 5.419970 4.375925 5.184122 5.208230 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1274277 1.6973027 1.4155879 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.7720150500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000344 -0.000648 -0.000132 Rot= 1.000000 -0.000257 0.000024 -0.000160 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.303479333208E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.17D-02 Max=1.31D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.49D-03 Max=1.40D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.92D-04 Max=6.13D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.32D-05 Max=4.75D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.82D-06 Max=7.70D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.31D-06 Max=8.34D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.84D-07 Max=1.48D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.78D-08 Max=1.36D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.44D-09 Max=3.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016546 -0.000136770 -0.000068917 2 6 0.000105542 -0.000126705 -0.000169651 3 6 -0.000016705 -0.000165453 -0.000006652 4 6 0.000106311 -0.000007231 -0.000250852 5 6 -0.000061702 0.000017804 0.000063930 6 6 0.000230715 0.000168459 0.000159924 7 1 0.000002359 -0.000010355 -0.000007519 8 1 -0.000025032 0.000010485 0.000002641 9 1 0.000016748 -0.000016953 -0.000016005 10 1 -0.000003181 -0.000027543 -0.000000234 11 1 0.000004393 0.000030368 -0.000035170 12 1 -0.000009864 -0.000009466 0.000002504 13 1 -0.000010114 0.000014458 0.000050336 14 1 0.000060370 0.000032995 0.000032917 15 6 -0.000142794 -0.000205389 0.000159969 16 1 -0.000019778 -0.000022798 0.000032158 17 6 -0.000062446 -0.000149221 0.000055742 18 1 0.000013745 -0.000031779 -0.000014948 19 3 -0.000204770 0.000659788 0.000047443 20 1 -0.000000344 -0.000024695 -0.000037618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659788 RMS 0.000123352 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 = 0.000000013 at pt 41 Maximum DWI gradient std dev = 0.021766859 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 9.82322 # 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 -0.936157 -1.252496 -0.449684 2 6 0 0.145683 -0.871202 0.538535 3 6 0 -0.002061 0.698378 0.666890 4 6 0 1.571167 -1.136436 0.020203 5 6 0 1.216615 1.311188 -0.069390 6 6 0 2.010033 0.151213 -0.698876 7 1 0 -0.996387 -2.240927 -0.845391 8 1 0 1.845436 1.881954 0.630153 9 1 0 -0.009983 -1.380072 1.508876 10 1 0 0.038581 1.016921 1.726537 11 1 0 1.598628 -2.003773 -0.657763 12 1 0 0.883482 2.019512 -0.845095 13 1 0 3.095535 0.310457 -0.621432 14 1 0 1.771836 0.076558 -1.775320 15 6 0 -1.682739 -0.167732 -0.773116 16 1 0 -2.473407 -0.149215 -1.509008 17 6 0 -1.341607 0.995522 0.019783 18 1 0 -1.518665 1.984331 -0.349005 19 3 0 -2.609324 0.442875 1.545389 20 1 0 2.250024 -1.365352 0.857571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514047 0.000000 3 C 2.434169 1.581734 0.000000 4 C 2.553612 1.539813 2.501958 0.000000 5 C 3.369202 2.505852 1.550102 2.474793 0.000000 6 C 3.272999 2.460146 2.492634 1.538739 1.539904 7 H 1.066400 2.257371 3.451839 2.926002 4.256416 8 H 4.327595 3.236885 2.194413 3.091593 1.100250 9 H 2.170261 1.106681 2.242534 2.185301 3.352364 10 H 3.291854 2.233344 1.107237 3.146004 2.167882 11 H 2.651951 2.196564 3.408596 1.101210 3.388374 12 H 3.764767 3.288618 2.194466 3.343899 1.102006 13 H 4.327454 3.382820 3.377182 2.197474 2.199217 14 H 3.294984 2.982708 3.081844 2.176126 2.177792 15 C 1.355989 2.357631 2.376645 3.486495 3.329969 16 H 2.168533 3.401960 3.400073 4.435276 4.221557 17 C 2.332033 2.442498 1.517045 3.609640 2.579166 18 H 3.290364 3.422257 2.232891 4.407103 2.830735 19 Li 3.107103 3.214128 2.763126 4.721962 4.242557 20 H 3.445779 2.184998 3.060593 1.102013 3.015138 6 7 8 9 10 6 C 0.000000 7 H 3.844783 0.000000 8 H 2.188350 5.220281 0.000000 9 H 3.361467 2.693815 3.854289 0.000000 10 H 3.243254 4.277797 2.283651 2.407345 0.000000 11 H 2.194289 2.612575 4.101038 2.769649 4.152496 12 H 2.186558 4.656742 1.766531 4.230441 2.886579 13 H 1.099851 4.827374 2.366182 4.127995 3.918803 14 H 1.105009 3.728078 3.008517 4.010311 4.018888 15 C 3.707263 2.185050 4.314904 3.078209 3.258008 16 H 4.565940 2.645229 5.230111 4.085474 4.258957 17 C 3.530272 3.367835 3.363860 3.103880 2.195083 18 H 3.991796 4.286254 3.505196 4.128807 2.769255 19 Li 5.143952 3.939568 4.770062 3.175066 2.715464 20 H 2.186342 3.769070 3.280306 2.352030 3.364640 11 12 13 14 15 11 H 0.000000 12 H 4.090641 0.000000 13 H 2.756394 2.804295 0.000000 14 H 2.367849 2.330142 1.771538 0.000000 15 C 3.761877 3.372642 4.804538 3.605299 0.000000 16 H 4.554720 4.051280 5.657934 4.259576 1.080295 17 C 4.254389 2.597613 4.535273 3.709504 1.448524 18 H 5.071273 2.453091 4.915985 4.062187 2.199583 19 Li 5.342923 4.516624 6.103939 5.509615 2.570382 20 H 1.768653 4.027879 2.389702 3.039717 4.422675 16 17 18 19 20 16 H 0.000000 17 C 2.220045 0.000000 18 H 2.609436 1.070091 0.000000 19 Li 3.114223 2.059126 2.674762 0.000000 20 H 5.421299 4.378976 5.184516 5.230300 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1271106 1.6939308 1.4106211 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.7211632673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000333 -0.000646 -0.000113 Rot= 1.000000 -0.000266 0.000020 -0.000156 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302920649924E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.17D-02 Max=1.31D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.48D-03 Max=1.39D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.89D-04 Max=6.09D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.29D-05 Max=4.72D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.78D-06 Max=7.67D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.31D-06 Max=8.29D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.83D-07 Max=1.47D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.77D-08 Max=1.35D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.43D-09 Max=3.23D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002203 -0.000120487 -0.000032552 2 6 0.000087111 -0.000100559 -0.000134087 3 6 -0.000014828 -0.000131389 -0.000006201 4 6 0.000081620 -0.000003682 -0.000226017 5 6 -0.000041366 0.000016266 0.000069325 6 6 0.000185110 0.000140836 0.000131076 7 1 0.000000374 -0.000009746 -0.000002569 8 1 -0.000019718 0.000006413 0.000004559 9 1 0.000015634 -0.000012920 -0.000012631 10 1 -0.000004109 -0.000022331 -0.000000871 11 1 0.000001193 0.000031213 -0.000028318 12 1 -0.000006318 -0.000005599 0.000004360 13 1 -0.000013869 0.000009715 0.000040948 14 1 0.000049736 0.000029441 0.000033741 15 6 -0.000115803 -0.000171091 0.000133037 16 1 -0.000014923 -0.000019724 0.000027386 17 6 -0.000048721 -0.000120003 0.000029680 18 1 0.000012199 -0.000030170 -0.000013056 19 3 -0.000152681 0.000534405 0.000020561 20 1 -0.000002845 -0.000020588 -0.000038372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534405 RMS 0.000100533 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.028090402 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 10.00183 # 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 -0.936086 -1.256111 -0.450228 2 6 0 0.148054 -0.874042 0.535017 3 6 0 -0.002475 0.694714 0.666675 4 6 0 1.572970 -1.136682 0.013797 5 6 0 1.215398 1.311909 -0.067028 6 6 0 2.015091 0.155526 -0.695092 7 1 0 -0.996883 -2.244797 -0.845445 8 1 0 1.840360 1.885438 0.633717 9 1 0 -0.004983 -1.384294 1.505127 10 1 0 0.037263 1.010032 1.727367 11 1 0 1.598646 -1.998478 -0.671366 12 1 0 0.881163 2.018842 -0.843580 13 1 0 3.099743 0.315939 -0.607690 14 1 0 1.786477 0.085859 -1.773901 15 6 0 -1.686077 -0.172899 -0.769631 16 1 0 -2.480146 -0.155690 -1.501859 17 6 0 -1.342408 0.992283 0.020201 18 1 0 -1.514851 1.979664 -0.355447 19 3 0 -2.617282 0.468087 1.547077 20 1 0 2.251616 -1.374089 0.848985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513949 0.000000 3 C 2.434095 1.581451 0.000000 4 C 2.554397 1.539817 2.502456 0.000000 5 C 3.372010 2.506005 1.549989 2.475882 0.000000 6 C 3.280568 2.461505 2.493131 1.538765 1.539868 7 H 1.066486 2.257327 3.451968 2.927517 4.260314 8 H 4.330463 3.238575 2.194299 3.096612 1.100252 9 H 2.169515 1.106748 2.241714 2.185249 3.351196 10 H 3.290096 2.232422 1.107281 3.146919 2.167715 11 H 2.650449 2.196345 3.406938 1.101272 3.386852 12 H 3.765957 3.287363 2.194311 3.342308 1.102043 13 H 4.334057 3.381464 3.375090 2.197132 2.198869 14 H 3.311396 2.989472 3.086659 2.176248 2.177784 15 C 1.355674 2.357487 2.377025 3.487696 3.334196 16 H 2.168173 3.401812 3.400674 4.437038 4.227248 17 C 2.332740 2.443293 1.517201 3.609981 2.579175 18 H 3.288494 3.420792 2.232289 4.402567 2.825481 19 Li 3.128659 3.236149 2.768336 4.741776 4.243443 20 H 3.444317 2.184856 3.064981 1.102026 3.021161 6 7 8 9 10 6 C 0.000000 7 H 3.854367 0.000000 8 H 2.188345 5.224624 0.000000 9 H 3.360463 2.692494 3.854321 0.000000 10 H 3.241958 4.275831 2.283323 2.404989 0.000000 11 H 2.194021 2.612995 4.104445 2.772358 4.152466 12 H 2.186272 4.658935 1.766426 4.228831 2.887842 13 H 1.099928 4.836965 2.364416 4.122392 3.913188 14 H 1.104965 3.747142 3.006328 4.015309 4.021532 15 C 3.716458 2.184833 4.317625 3.077024 3.256413 16 H 4.577650 2.644866 5.233894 4.083854 4.257247 17 C 3.533356 3.368592 3.362163 3.105129 2.195045 18 H 3.987898 4.284210 3.499252 4.130091 2.772609 19 Li 5.155957 3.963534 4.765887 3.202683 2.715293 20 H 2.186284 3.765896 3.292413 2.350079 3.370304 11 12 13 14 15 11 H 0.000000 12 H 4.084520 0.000000 13 H 2.759325 2.806710 0.000000 14 H 2.365444 2.328415 1.771341 0.000000 15 C 3.759228 3.376376 4.813445 3.624106 0.000000 16 H 4.552156 4.057131 5.670725 4.282105 1.080277 17 C 4.251202 2.596962 4.537003 3.718915 1.448997 18 H 5.061550 2.445545 4.911831 4.061684 2.198725 19 Li 5.364651 4.512117 6.111509 5.528841 2.577818 20 H 1.768530 4.031736 2.386926 3.037652 4.423596 16 17 18 19 20 16 H 0.000000 17 C 2.220125 0.000000 18 H 2.608791 1.070406 0.000000 19 Li 3.115111 2.057045 2.668298 0.000000 20 H 5.422226 4.382192 5.185035 5.252344 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1265671 1.6908600 1.4056882 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.6705005737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000322 -0.000642 -0.000091 Rot= 1.000000 -0.000276 0.000015 -0.000151 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302472725126E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.17D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.47D-03 Max=1.37D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.86D-04 Max=6.05D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.27D-05 Max=4.69D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.74D-06 Max=7.64D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.30D-06 Max=8.24D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.81D-07 Max=1.46D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.75D-08 Max=1.34D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.42D-09 Max=3.22D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006679 -0.000102617 -0.000004707 2 6 0.000069901 -0.000076896 -0.000101309 3 6 -0.000012475 -0.000099967 -0.000005029 4 6 0.000060766 -0.000000432 -0.000196207 5 6 -0.000024332 0.000013636 0.000070273 6 6 0.000140942 0.000111464 0.000101716 7 1 -0.000000844 -0.000008626 0.000001217 8 1 -0.000014710 0.000002874 0.000005790 9 1 0.000014101 -0.000009201 -0.000009894 10 1 -0.000004590 -0.000017537 -0.000001483 11 1 -0.000001164 0.000032005 -0.000020320 12 1 -0.000003514 -0.000002298 0.000005642 13 1 -0.000016736 0.000005295 0.000031464 14 1 0.000039136 0.000025148 0.000033918 15 6 -0.000089725 -0.000136158 0.000106979 16 1 -0.000010327 -0.000016356 0.000022738 17 6 -0.000037257 -0.000092681 0.000010246 18 1 0.000010636 -0.000028698 -0.000010542 19 3 -0.000107586 0.000416705 -0.000001883 20 1 -0.000005545 -0.000015658 -0.000038609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416705 RMS 0.000079222 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 = 0.000000015 at pt 14 Maximum DWI gradient std dev = 0.037375807 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17860 NET REACTION COORDINATE UP TO THIS POINT = 10.18042 # 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 -0.936339 -1.259990 -0.450015 2 6 0 0.150443 -0.876784 0.531717 3 6 0 -0.002919 0.691170 0.666476 4 6 0 1.574501 -1.136871 0.006808 5 6 0 1.214484 1.312741 -0.064032 6 6 0 2.019920 0.160041 -0.691405 7 1 0 -0.998004 -2.249152 -0.844126 8 1 0 1.835791 1.888133 0.638447 9 1 0 0.000663 -1.388241 1.501775 10 1 0 0.035409 1.003328 1.728211 11 1 0 1.597808 -1.992689 -0.686000 12 1 0 0.879611 2.019067 -0.840907 13 1 0 3.103708 0.321232 -0.594325 14 1 0 1.800526 0.095945 -1.772427 15 6 0 -1.689330 -0.178258 -0.766137 16 1 0 -2.486713 -0.162571 -1.494771 17 6 0 -1.342974 0.989105 0.020061 18 1 0 -1.510728 1.974886 -0.362697 19 3 0 -2.624817 0.492964 1.547983 20 1 0 2.253270 -1.383414 0.839255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513849 0.000000 3 C 2.434102 1.581190 0.000000 4 C 2.555027 1.539842 2.503028 0.000000 5 C 3.375495 2.506217 1.549858 2.476939 0.000000 6 C 3.288499 2.462921 2.493554 1.538792 1.539818 7 H 1.066569 2.257270 3.452189 2.929000 4.265059 8 H 4.333605 3.239840 2.194165 3.101272 1.100262 9 H 2.168848 1.106812 2.240912 2.185195 3.349689 10 H 3.288095 2.231514 1.107336 3.148409 2.167507 11 H 2.648479 2.196120 3.405087 1.101340 3.385210 12 H 3.768645 3.286600 2.194168 3.340874 1.102076 13 H 4.340860 3.380087 3.373070 2.196793 2.198515 14 H 3.328328 2.996341 3.091109 2.176374 2.177763 15 C 1.355387 2.357357 2.377451 3.488406 3.338887 16 H 2.167833 3.401668 3.401337 4.438181 4.233487 17 C 2.333399 2.444101 1.517355 3.609931 2.579225 18 H 3.286635 3.419282 2.231728 4.397522 2.820358 19 Li 3.148936 3.257465 2.773210 4.760866 4.243921 20 H 3.442536 2.184750 3.069876 1.102034 3.027252 6 7 8 9 10 6 C 0.000000 7 H 3.864635 0.000000 8 H 2.188313 5.229297 0.000000 9 H 3.359258 2.691051 3.853266 0.000000 10 H 3.240981 4.273580 2.282945 2.402516 0.000000 11 H 2.193731 2.613239 4.107502 2.775354 4.152785 12 H 2.186008 4.662954 1.766328 4.227346 2.888731 13 H 1.100002 4.846990 2.362736 4.116409 3.908182 14 H 1.104921 3.767359 3.004247 4.020288 4.024108 15 C 3.725395 2.184632 4.320800 3.076290 3.254634 16 H 4.589032 2.644507 5.238325 4.082718 4.255353 17 C 3.535899 3.369293 3.360833 3.106864 2.194975 18 H 3.983364 4.282191 3.494139 4.131728 2.776033 19 Li 5.167134 3.985964 4.761384 3.230203 2.714730 20 H 2.186235 3.762188 3.304184 2.348019 3.377230 11 12 13 14 15 11 H 0.000000 12 H 4.078479 0.000000 13 H 2.762312 2.808924 0.000000 14 H 2.363009 2.326846 1.771147 0.000000 15 C 3.755511 3.381315 4.822056 3.642377 0.000000 16 H 4.548270 4.064384 5.683104 4.303991 1.080264 17 C 4.247095 2.596531 4.538337 3.727243 1.449416 18 H 5.050661 2.438106 4.907264 4.059823 2.197884 19 Li 5.385138 4.507417 6.118413 5.546748 2.584729 20 H 1.768403 4.035686 2.384159 3.035517 4.424227 16 17 18 19 20 16 H 0.000000 17 C 2.220182 0.000000 18 H 2.608229 1.070706 0.000000 19 Li 3.115629 2.055194 2.662327 0.000000 20 H 5.422690 4.385532 5.185610 5.274355 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1257814 1.6881334 1.4008273 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.6206158986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000310 -0.000636 -0.000066 Rot= 1.000000 -0.000286 0.000007 -0.000146 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302128464158E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.17D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.47D-03 Max=1.36D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.84D-04 Max=6.02D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.24D-05 Max=4.66D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.71D-06 Max=7.61D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.29D-06 Max=8.21D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.80D-07 Max=1.45D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.73D-08 Max=1.33D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=3.20D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010159 -0.000083036 0.000013838 2 6 0.000053964 -0.000056052 -0.000071901 3 6 -0.000009778 -0.000071537 -0.000003268 4 6 0.000043825 0.000002333 -0.000161005 5 6 -0.000011160 0.000009936 0.000066411 6 6 0.000098670 0.000080878 0.000072528 7 1 -0.000001274 -0.000006881 0.000003729 8 1 -0.000010175 -0.000000108 0.000006184 9 1 0.000012139 -0.000005838 -0.000007894 10 1 -0.000004608 -0.000013224 -0.000002116 11 1 -0.000002612 0.000032487 -0.000011285 12 1 -0.000001487 0.000000219 0.000006397 13 1 -0.000018237 0.000001406 0.000022068 14 1 0.000028653 0.000020124 0.000033010 15 6 -0.000064861 -0.000100876 0.000082020 16 1 -0.000006074 -0.000012730 0.000018249 17 6 -0.000028209 -0.000067604 -0.000002349 18 1 0.000009060 -0.000027402 -0.000007385 19 3 -0.000069335 0.000307874 -0.000019209 20 1 -0.000008341 -0.000009970 -0.000038023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307874 RMS 0.000059464 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 = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.051646954 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 10.35900 # 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 -0.936881 -1.264141 -0.448989 2 6 0 0.152860 -0.879424 0.528705 3 6 0 -0.003388 0.687760 0.666342 4 6 0 1.575753 -1.136968 -0.000747 5 6 0 1.213937 1.313676 -0.060267 6 6 0 2.024337 0.164736 -0.687989 7 1 0 -0.999722 -2.254018 -0.841328 8 1 0 1.831949 1.889738 0.644594 9 1 0 0.006989 -1.391903 1.498882 10 1 0 0.032950 0.996830 1.729118 11 1 0 1.596127 -1.986441 -0.701523 12 1 0 0.878972 2.020440 -0.836743 13 1 0 3.107301 0.326271 -0.581924 14 1 0 1.813374 0.106782 -1.770991 15 6 0 -1.692423 -0.183806 -0.762665 16 1 0 -2.492985 -0.169851 -1.487827 17 6 0 -1.343254 0.986000 0.019324 18 1 0 -1.506216 1.969999 -0.370807 19 3 0 -2.632002 0.517442 1.547948 20 1 0 2.255046 -1.393111 0.828370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513747 0.000000 3 C 2.434192 1.580956 0.000000 4 C 2.555469 1.539893 2.503662 0.000000 5 C 3.379684 2.506483 1.549714 2.477924 0.000000 6 C 3.296608 2.464354 2.493880 1.538819 1.539755 7 H 1.066647 2.257199 3.452508 2.930435 4.270689 8 H 4.336968 3.240528 2.194012 3.105326 1.100280 9 H 2.168275 1.106868 2.240139 2.185154 3.347809 10 H 3.285836 2.230627 1.107401 3.150518 2.167261 11 H 2.646058 2.195898 3.403066 1.101412 3.383497 12 H 3.773082 3.286471 2.194051 3.339703 1.102103 13 H 4.347699 3.378744 3.371235 2.196468 2.198163 14 H 3.345298 3.003083 3.094956 2.176498 2.177726 15 C 1.355124 2.357242 2.377925 3.488554 3.344061 16 H 2.167514 3.401528 3.402063 4.438620 4.240289 17 C 2.334008 2.444920 1.517505 3.609431 2.579328 18 H 3.284801 3.417728 2.231212 4.391892 2.815391 19 Li 3.167844 3.278041 2.777742 4.779197 4.244007 20 H 3.440447 2.184688 3.075192 1.102036 3.033197 6 7 8 9 10 6 C 0.000000 7 H 3.875412 0.000000 8 H 2.188246 5.234218 0.000000 9 H 3.357860 2.689479 3.850902 0.000000 10 H 3.240434 4.271021 2.282514 2.399943 0.000000 11 H 2.193424 2.613346 4.110037 2.778600 4.153486 12 H 2.185778 4.669101 1.766241 4.226059 2.889147 13 H 1.100069 4.857244 2.361207 4.110207 3.904125 14 H 1.104879 3.788293 3.002387 4.025065 4.026519 15 C 3.733814 2.184445 4.324484 3.076052 3.252660 16 H 4.599771 2.644154 5.243489 4.082121 4.253261 17 C 3.537716 3.369934 3.360003 3.109127 2.194869 18 H 3.977988 4.280216 3.490104 4.133752 2.779527 19 Li 5.177385 4.006741 4.756691 3.257650 2.713781 20 H 2.186197 3.758001 3.315099 2.345921 3.385392 11 12 13 14 15 11 H 0.000000 12 H 4.072799 0.000000 13 H 2.765246 2.810798 0.000000 14 H 2.360623 2.325513 1.770961 0.000000 15 C 3.750706 3.387663 4.830134 3.659477 0.000000 16 H 4.543029 4.073251 5.694734 4.324515 1.080256 17 C 4.242050 2.596383 4.539182 3.733972 1.449784 18 H 5.038584 2.430795 4.902137 4.056078 2.197067 19 Li 5.404316 4.502521 6.124745 5.562856 2.591041 20 H 1.768272 4.039617 2.381499 3.033386 4.424514 16 17 18 19 20 16 H 0.000000 17 C 2.220220 0.000000 18 H 2.607758 1.070987 0.000000 19 Li 3.115707 2.053561 2.656866 0.000000 20 H 5.422631 4.388905 5.186100 5.296343 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1247238 1.6858073 1.3960965 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.5725034644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000298 -0.000627 -0.000035 Rot= 1.000000 -0.000298 -0.000004 -0.000139 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301880731058E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.17D-02 Max=1.29D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.46D-03 Max=1.35D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=3.81D-04 Max=5.98D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=5.23D-05 Max=4.63D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=8.68D-06 Max=7.57D-05 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=1.29D-06 Max=8.18D-06 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.79D-07 Max=1.45D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 17 RMS=2.72D-08 Max=1.32D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=4.39D-09 Max=3.18D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008673 -0.000061802 0.000022733 2 6 0.000039279 -0.000038210 -0.000046394 3 6 -0.000006872 -0.000046283 -0.000001179 4 6 0.000030435 0.000004343 -0.000120366 5 6 -0.000002311 0.000005392 0.000057502 6 6 0.000058935 0.000050134 0.000044616 7 1 -0.000000949 -0.000004438 0.000004913 8 1 -0.000006363 -0.000002569 0.000005502 9 1 0.000009769 -0.000002860 -0.000006685 10 1 -0.000004171 -0.000009448 -0.000002862 11 1 -0.000003156 0.000032147 -0.000001631 12 1 -0.000000201 0.000001608 0.000006795 13 1 -0.000017602 -0.000001636 0.000013077 14 1 0.000018418 0.000014453 0.000030308 15 6 -0.000041622 -0.000065692 0.000058414 16 1 -0.000002272 -0.000008904 0.000013949 17 6 -0.000021722 -0.000045050 -0.000008111 18 1 0.000007485 -0.000026358 -0.000003583 19 3 -0.000037447 0.000208951 -0.000030908 20 1 -0.000010959 -0.000003777 -0.000036091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208951 RMS 0.000041325 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 = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.075166369 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17855 NET REACTION COORDINATE UP TO THIS POINT = 10.53755 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001130 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 -0.999280 -1.222256 -0.440767 2 6 0 0.015269 -1.172304 0.586640 3 6 0 -0.104917 1.176439 0.590260 4 6 0 1.468697 -1.113051 0.209715 5 6 0 1.273974 1.314929 -0.000632 6 6 0 1.765440 0.061942 -0.720447 7 1 0 -1.381675 -2.185514 -0.756627 8 1 0 1.996569 1.592364 0.791121 9 1 0 -0.108687 -1.892275 1.406483 10 1 0 -0.151982 1.680466 1.565843 11 1 0 1.746779 -2.064064 -0.291165 12 1 0 1.246130 2.168646 -0.711183 13 1 0 2.836351 0.131282 -0.968193 14 1 0 1.217860 -0.066415 -1.675239 15 6 0 -1.538992 -0.049978 -0.925206 16 1 0 -2.252462 -0.036000 -1.739255 17 6 0 -1.279817 1.129121 -0.175342 18 1 0 -2.008807 1.923976 -0.142333 19 3 0 -1.779399 -0.243053 1.699482 20 1 0 2.098708 -1.046934 1.117289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444774 0.000000 3 C 2.759826 2.351819 0.000000 4 C 2.554596 1.502676 2.804076 0.000000 5 C 3.434925 2.848781 1.506543 2.444842 0.000000 6 C 3.061219 2.508971 2.541317 1.527700 1.526319 7 H 1.083448 2.186873 3.840175 3.195092 4.458374 8 H 4.291240 3.407455 2.151646 2.817082 1.107243 9 H 2.157408 1.098119 3.175412 2.127812 3.765353 10 H 3.629076 3.020779 1.099100 3.502773 2.149607 11 H 2.876084 2.136329 3.834912 1.110241 3.424259 12 H 4.075930 3.789632 2.122158 3.415718 1.111076 13 H 4.101501 3.474960 3.488866 2.192330 2.185914 14 H 2.788476 2.790217 2.902914 2.170580 2.171537 15 C 1.378480 2.441521 2.420188 3.385906 3.260458 16 H 2.159569 3.441450 3.392432 4.336536 4.157351 17 C 2.382882 2.748531 1.403131 3.567904 2.566495 18 H 3.317677 3.770310 2.172626 4.630389 3.341806 19 Li 2.479534 2.307111 2.459517 3.677829 3.826327 20 H 3.472147 2.153607 3.174446 1.106786 2.740133 6 7 8 9 10 6 C 0.000000 7 H 3.867389 0.000000 8 H 2.163434 5.299096 0.000000 9 H 3.443130 2.526960 4.117461 0.000000 10 H 3.394591 4.674592 2.285657 3.576556 0.000000 11 H 2.168993 3.165222 3.821413 2.520769 4.590782 12 H 2.169786 5.085876 1.775437 4.776099 2.716226 13 H 1.101380 4.817058 2.436222 4.290352 4.213247 14 H 1.108128 3.477356 3.072599 3.819751 3.928444 15 C 3.312661 2.147948 4.259490 3.297969 3.335200 16 H 4.146215 2.518777 5.206595 4.235232 4.275739 17 C 3.272553 3.366760 3.447224 3.605905 2.146560 18 H 4.248097 4.202209 4.126057 4.535753 2.534751 19 Li 4.302902 3.156551 4.295557 2.365811 2.523147 20 H 2.172083 4.113513 2.661336 2.381350 3.564480 11 12 13 14 15 11 H 0.000000 12 H 4.282861 0.000000 13 H 2.542652 2.597251 0.000000 14 H 2.487170 2.434277 1.777221 0.000000 15 C 3.905744 3.567212 4.379307 2.857105 0.000000 16 H 4.712105 4.261166 5.149615 3.471045 1.082548 17 C 4.401151 2.783549 4.308961 3.149189 1.421177 18 H 5.480058 3.313317 5.231764 4.089357 2.174882 19 Li 4.439897 4.558664 5.344321 4.517024 2.642738 20 H 1.772611 3.796071 2.506301 3.087964 4.289355 16 17 18 19 20 16 H 0.000000 17 C 2.179304 0.000000 18 H 2.539888 1.079032 0.000000 19 Li 3.477294 2.376427 2.853230 0.000000 20 H 5.302311 4.221439 5.223470 4.003110 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6244827 1.9312718 1.5341875 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1729380824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.032818 0.015618 0.004162 Rot= 0.999961 0.003512 0.002874 0.007542 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108407818245 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=9.04D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.37D-03 Max=2.98D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.33D-04 Max=9.23D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.58D-04 Max=1.75D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.46D-05 Max=2.01D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.61D-06 Max=4.31D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=1.01D-06 Max=1.39D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.45D-07 Max=2.95D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 28 RMS=4.40D-08 Max=3.71D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=7.04D-09 Max=5.84D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400327 -0.000145398 -0.000063601 2 6 -0.000672961 -0.004247037 -0.000201201 3 6 -0.000746575 0.004757258 -0.000899907 4 6 -0.000536717 0.000046383 0.000498836 5 6 -0.000026464 0.000017537 0.000249271 6 6 -0.000566115 -0.000109915 0.000304652 7 1 -0.000247815 0.000076072 0.000055688 8 1 -0.000012087 -0.000077589 0.000057859 9 1 0.000068568 -0.000633990 -0.000374867 10 1 -0.000063588 0.000585743 -0.000215660 11 1 0.000098863 0.000035832 0.000057401 12 1 0.000148745 0.000010093 0.000019236 13 1 -0.000042230 -0.000024630 0.000018218 14 1 -0.000038681 -0.000006317 0.000021795 15 6 0.000404058 -0.000032799 -0.000204479 16 1 0.000065189 0.000015904 -0.000022352 17 6 0.000576153 0.000482276 -0.000049390 18 1 -0.000230535 -0.000337912 0.000282628 19 3 0.001513097 -0.000478202 0.000400265 20 1 -0.000091230 0.000066694 0.000065608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757258 RMS 0.000899310 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 = 0.000001001 at pt 1 Maximum DWI gradient std dev = 0.025191713 at pt 1 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 = 0.17869 NET REACTION COORDINATE UP TO THIS POINT = 0.17869 # 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 -0.998055 -1.222631 -0.441129 2 6 0 0.013096 -1.186590 0.585908 3 6 0 -0.107418 1.192563 0.587221 4 6 0 1.466910 -1.112820 0.211400 5 6 0 1.274001 1.314932 0.000185 6 6 0 1.763501 0.061580 -0.719389 7 1 0 -1.391949 -2.183804 -0.754838 8 1 0 1.996277 1.589292 0.793555 9 1 0 -0.106544 -1.919566 1.393511 10 1 0 -0.154646 1.704539 1.558158 11 1 0 1.750719 -2.062974 -0.288917 12 1 0 1.252026 2.169334 -0.710559 13 1 0 2.834555 0.130320 -0.967372 14 1 0 1.216227 -0.066685 -1.674237 15 6 0 -1.537608 -0.050157 -0.925894 16 1 0 -2.250089 -0.035324 -1.740028 17 6 0 -1.277689 1.130527 -0.175592 18 1 0 -2.021286 1.913556 -0.130908 19 3 0 -1.770532 -0.245857 1.701826 20 1 0 2.095071 -1.044118 1.120078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441711 0.000000 3 C 2.771985 2.382204 0.000000 4 C 2.552235 1.503088 2.816832 0.000000 5 C 3.434563 2.861917 1.505956 2.444547 0.000000 6 C 3.058237 2.515084 2.546897 1.527596 1.525872 7 H 1.085090 2.183160 3.853700 3.202140 4.463015 8 H 4.289216 3.417842 2.150697 2.814346 1.107426 9 H 2.155555 1.097173 3.214880 2.126966 3.782756 10 H 3.643736 3.054838 1.098667 3.518624 2.149444 11 H 2.878386 2.133706 3.849521 1.110701 3.423608 12 H 4.079323 3.804997 2.118112 3.415951 1.111595 13 H 4.098330 3.479592 3.492896 2.192112 2.185132 14 H 2.785643 2.794632 2.907221 2.170914 2.171610 15 C 1.378698 2.445753 2.424730 3.383758 3.259791 16 H 2.159728 3.443457 3.393351 4.334184 4.155808 17 C 2.384545 2.759536 1.398308 3.565837 2.564376 18 H 3.313443 3.776697 2.167586 4.630728 3.351784 19 Li 2.478521 2.304687 2.465228 3.667973 3.821103 20 H 3.469390 2.154126 3.183966 1.106798 2.737413 6 7 8 9 10 6 C 0.000000 7 H 3.872967 0.000000 8 H 2.162657 5.302249 0.000000 9 H 3.447659 2.517437 4.134475 0.000000 10 H 3.400856 4.690424 2.285688 3.628161 0.000000 11 H 2.167764 3.179315 3.817210 2.510091 4.608281 12 H 2.168942 5.093366 1.775590 4.794990 2.709583 13 H 1.101535 4.823244 2.435605 4.292536 4.218032 14 H 1.108014 3.482825 3.072577 3.820205 3.932544 15 C 3.309448 2.145443 4.258244 3.304886 3.340966 16 H 4.142462 2.514552 5.204810 4.238422 4.277387 17 C 3.269127 3.366508 3.445078 3.624462 2.143969 18 H 4.254496 4.192102 4.135286 4.547847 2.526060 19 Li 4.294902 3.151850 4.287374 2.380171 2.536882 20 H 2.171669 4.119892 2.655414 2.385013 3.578862 11 12 13 14 15 11 H 0.000000 12 H 4.282395 0.000000 13 H 2.538807 2.593825 0.000000 14 H 2.487964 2.435105 1.776923 0.000000 15 C 3.907719 3.571354 4.376083 2.853752 0.000000 16 H 4.714186 4.264403 5.145682 3.467082 1.081972 17 C 4.402561 2.786533 4.305564 3.146247 1.422859 18 H 5.483228 3.334065 5.240114 4.096915 2.173043 19 Li 4.434431 4.559452 5.336005 4.511168 2.645272 20 H 1.772545 3.793182 2.506708 3.088031 4.286061 16 17 18 19 20 16 H 0.000000 17 C 2.179962 0.000000 18 H 2.537667 1.080772 0.000000 19 Li 3.481473 2.379501 2.843388 0.000000 20 H 5.298895 4.217031 5.220843 3.989805 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6109673 1.9348647 1.5314442 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.0663294801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000419 -0.000130 -0.000018 Rot= 1.000000 -0.000051 0.000031 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107805678788 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=8.62D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.32D-03 Max=3.19D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=6.02D-04 Max=9.30D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.56D-04 Max=1.78D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.36D-05 Max=1.74D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.41D-06 Max=4.30D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=9.95D-07 Max=1.20D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=2.20D-07 Max=2.64D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 27 RMS=4.09D-08 Max=3.82D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=6.91D-09 Max=5.55D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637637 -0.000290294 -0.000182395 2 6 -0.001211058 -0.007921909 -0.000410530 3 6 -0.001310991 0.008957074 -0.001678531 4 6 -0.001010478 0.000074524 0.000976602 5 6 0.000002087 0.000057062 0.000481035 6 6 -0.001116649 -0.000205477 0.000600371 7 1 -0.000449189 0.000111148 0.000070031 8 1 -0.000017016 -0.000147275 0.000110983 9 1 0.000109500 -0.001231917 -0.000666863 10 1 -0.000121484 0.001128587 -0.000392275 11 1 0.000186471 0.000059498 0.000112357 12 1 0.000283753 0.000025027 0.000033670 13 1 -0.000085141 -0.000045724 0.000042335 14 1 -0.000077104 -0.000014148 0.000043647 15 6 0.000764050 -0.000061532 -0.000352453 16 1 0.000108952 0.000031845 -0.000032002 17 6 0.001056564 0.000827217 -0.000144087 18 1 -0.000499876 -0.000558506 0.000508631 19 3 0.002925543 -0.000932505 0.000750868 20 1 -0.000175569 0.000137306 0.000128607 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957074 RMS 0.001687178 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 = 0.000001258 at pt 14 Maximum DWI gradient std dev = 0.009412217 at pt 16 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 = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 0.35731 # 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 -0.996947 -1.223108 -0.441514 2 6 0 0.010923 -1.200780 0.585079 3 6 0 -0.109784 1.208681 0.584124 4 6 0 1.465091 -1.112674 0.213178 5 6 0 1.274055 1.315058 0.001046 6 6 0 1.761436 0.061205 -0.718263 7 1 0 -1.401667 -2.182058 -0.753691 8 1 0 1.996015 1.586176 0.796056 9 1 0 -0.104408 -1.946735 1.380144 10 1 0 -0.157287 1.729033 1.550097 11 1 0 1.754798 -2.061889 -0.286502 12 1 0 1.258189 2.170069 -0.709914 13 1 0 2.832651 0.129313 -0.966448 14 1 0 1.214491 -0.066984 -1.673180 15 6 0 -1.536238 -0.050315 -0.926497 16 1 0 -2.247768 -0.034637 -1.740715 17 6 0 -1.275688 1.131905 -0.175831 18 1 0 -2.033196 1.903189 -0.120132 19 3 0 -1.761401 -0.248777 1.704161 20 1 0 2.091290 -1.041158 1.122996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438817 0.000000 3 C 2.784348 2.412484 0.000000 4 C 2.549990 1.503554 2.829580 0.000000 5 C 3.434472 2.875072 1.505426 2.444459 0.000000 6 C 3.055279 2.521032 2.552329 1.527545 1.525481 7 H 1.086664 2.179592 3.867277 3.208850 4.467543 8 H 4.287362 3.428152 2.149839 2.811658 1.107597 9 H 2.153764 1.096302 3.254278 2.126215 3.800179 10 H 3.658781 3.089233 1.098238 3.534793 2.149343 11 H 2.880917 2.131258 3.864102 1.111134 3.423093 12 H 4.083054 3.820380 2.114273 3.416330 1.112097 13 H 4.095170 3.484039 3.496746 2.191865 2.184321 14 H 2.782819 2.798893 2.911434 2.171316 2.171778 15 C 1.378944 2.449926 2.429366 3.381633 3.259192 16 H 2.159847 3.445416 3.394362 4.331880 4.154353 17 C 2.386288 2.770519 1.393829 3.563893 2.562425 18 H 3.309204 3.782905 2.162830 4.630825 3.361324 19 Li 2.477424 2.302127 2.471134 3.657813 3.815779 20 H 3.466700 2.154706 3.193256 1.106801 2.734666 6 7 8 9 10 6 C 0.000000 7 H 3.877977 0.000000 8 H 2.161880 5.305238 0.000000 9 H 3.452029 2.508288 4.151432 0.000000 10 H 3.407141 4.706650 2.285979 3.680074 0.000000 11 H 2.166561 3.193114 3.812937 2.499523 4.626041 12 H 2.168095 5.100761 1.775743 4.813843 2.702913 13 H 1.101697 4.828783 2.434919 4.294506 4.222776 14 H 1.107903 3.487589 3.072596 3.820438 3.936619 15 C 3.306124 2.142965 4.257007 3.311667 3.346805 16 H 4.138637 2.510284 5.203070 4.241447 4.279029 17 C 3.265694 3.366325 3.443105 3.642936 2.141544 18 H 4.260270 4.182042 4.144206 4.559931 2.517743 19 Li 4.286561 3.147701 4.279004 2.394509 2.551205 20 H 2.171231 4.126058 2.649311 2.388992 3.593393 11 12 13 14 15 11 H 0.000000 12 H 4.281981 0.000000 13 H 2.534849 2.590256 0.000000 14 H 2.488866 2.436021 1.776639 0.000000 15 C 3.909852 3.575729 4.372763 2.850320 0.000000 16 H 4.716463 4.267906 5.141695 3.463069 1.081421 17 C 4.404136 2.789904 4.302176 3.143307 1.424440 18 H 5.486203 3.354443 5.247795 4.103780 2.171030 19 Li 4.428743 4.560317 5.327327 4.505042 2.647724 20 H 1.772513 3.790197 2.507070 3.088105 4.282657 16 17 18 19 20 16 H 0.000000 17 C 2.180509 0.000000 18 H 2.535252 1.082497 0.000000 19 Li 3.485624 2.382555 2.834232 0.000000 20 H 5.295409 4.212564 5.217847 3.976034 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5973726 1.9385574 1.5286488 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.9590608838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000406 -0.000117 -0.000041 Rot= 1.000000 -0.000048 0.000038 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106864527850 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=8.46D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.26D-03 Max=3.26D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.85D-04 Max=9.43D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.53D-04 Max=1.74D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.27D-05 Max=1.78D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=4.09D-06 Max=4.23D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=9.47D-07 Max=1.18D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 59 RMS=1.81D-07 Max=1.99D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 27 RMS=3.66D-08 Max=3.32D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=6.60D-09 Max=5.42D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798362 -0.000450727 -0.000313248 2 6 -0.001679598 -0.011000604 -0.000667529 3 6 -0.001745534 0.012507273 -0.002427712 4 6 -0.001438604 0.000047899 0.001430639 5 6 0.000040088 0.000188513 0.000694745 6 6 -0.001669997 -0.000297770 0.000915126 7 1 -0.000604036 0.000142837 0.000059909 8 1 -0.000021764 -0.000206569 0.000163088 9 1 0.000145573 -0.001728354 -0.000928584 10 1 -0.000169840 0.001604013 -0.000562333 11 1 0.000272106 0.000080116 0.000166579 12 1 0.000417431 0.000043113 0.000047185 13 1 -0.000128647 -0.000068595 0.000062280 14 1 -0.000120103 -0.000020532 0.000069850 15 6 0.001078056 -0.000097279 -0.000418046 16 1 0.000153051 0.000045262 -0.000045600 17 6 0.001403222 0.001100015 -0.000175520 18 1 -0.000689253 -0.000732520 0.000671372 19 3 0.004216244 -0.001352463 0.001065813 20 1 -0.000256758 0.000196371 0.000191988 ------------------------------------------------------------------- Cartesian Forces: Max 0.012507273 RMS 0.002357444 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 = 0.000001311 at pt 19 Maximum DWI gradient std dev = 0.005504497 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 0.53595 # 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 -0.995960 -1.223688 -0.441957 2 6 0 0.008759 -1.214873 0.584129 3 6 0 -0.112012 1.224767 0.580922 4 6 0 1.463231 -1.112628 0.215054 5 6 0 1.274146 1.315351 0.001947 6 6 0 1.759216 0.060815 -0.717033 7 1 0 -1.410898 -2.180285 -0.753137 8 1 0 1.995754 1.583036 0.798666 9 1 0 -0.102311 -1.973688 1.366439 10 1 0 -0.159907 1.753900 1.541624 11 1 0 1.759073 -2.060796 -0.283919 12 1 0 1.264715 2.170891 -0.709244 13 1 0 2.830589 0.128226 -0.965477 14 1 0 1.212547 -0.067298 -1.671999 15 6 0 -1.534852 -0.050463 -0.927001 16 1 0 -2.245393 -0.033933 -1.741394 17 6 0 -1.273846 1.133245 -0.176030 18 1 0 -2.044420 1.893033 -0.110062 19 3 0 -1.751968 -0.251804 1.706531 20 1 0 2.087312 -1.038122 1.126087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436102 0.000000 3 C 2.796887 2.442630 0.000000 4 C 2.547866 1.504047 2.842299 0.000000 5 C 3.434698 2.888282 1.504943 2.444637 0.000000 6 C 3.052313 2.526758 2.557531 1.527535 1.525151 7 H 1.088157 2.176172 3.880876 3.215261 4.472034 8 H 4.285696 3.438382 2.149057 2.809054 1.107760 9 H 2.152070 1.095512 3.293516 2.125566 3.817624 10 H 3.674181 3.123917 1.097827 3.551246 2.149288 11 H 2.883736 2.129012 3.878638 1.111539 3.422753 12 H 4.087207 3.835835 2.110700 3.416904 1.112578 13 H 4.091971 3.488254 3.500379 2.191584 2.183504 14 H 2.779882 2.802882 2.915398 2.171757 2.172006 15 C 1.379177 2.453997 2.434033 3.379495 3.258660 16 H 2.159892 3.447299 3.395407 4.329568 4.152946 17 C 2.388110 2.781470 1.389680 3.562089 2.560684 18 H 3.305051 3.789000 2.158295 4.630692 3.370333 19 Li 2.476309 2.299445 2.477239 3.647331 3.810374 20 H 3.464067 2.155305 3.202327 1.106801 2.731988 6 7 8 9 10 6 C 0.000000 7 H 3.882455 0.000000 8 H 2.161122 5.308103 0.000000 9 H 3.456204 2.499537 4.168276 0.000000 10 H 3.413371 4.723211 2.286494 3.732147 0.000000 11 H 2.165369 3.206736 3.808611 2.489180 4.644028 12 H 2.167258 5.108186 1.775889 4.832676 2.696264 13 H 1.101866 4.833686 2.434260 4.296252 4.227463 14 H 1.107799 3.491631 3.072653 3.820377 3.940529 15 C 3.302629 2.140499 4.255752 3.318259 3.352657 16 H 4.134632 2.505965 5.201328 4.244299 4.280631 17 C 3.262247 3.366203 3.441311 3.661249 2.139254 18 H 4.265334 4.172147 4.152696 4.572021 2.509744 19 Li 4.277828 3.144095 4.270395 2.408717 2.566067 20 H 2.170806 4.132008 2.643114 2.393220 3.608053 11 12 13 14 15 11 H 0.000000 12 H 4.281642 0.000000 13 H 2.530708 2.586522 0.000000 14 H 2.489877 2.437028 1.776362 0.000000 15 C 3.912152 3.580420 4.369266 2.846666 0.000000 16 H 4.718914 4.271702 5.137503 3.458798 1.080914 17 C 4.405920 2.793800 4.298799 3.140283 1.425920 18 H 5.489038 3.374403 5.254711 4.109790 2.168922 19 Li 4.422867 4.561337 5.318259 4.498540 2.650126 20 H 1.772489 3.787197 2.507482 3.088202 4.279102 16 17 18 19 20 16 H 0.000000 17 C 2.180957 0.000000 18 H 2.532751 1.084165 0.000000 19 Li 3.489860 2.385582 2.825927 0.000000 20 H 5.291802 4.208054 5.214493 3.961727 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5836933 1.9423784 1.5258130 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8516971086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000393 -0.000101 -0.000064 Rot= 1.000000 -0.000045 0.000046 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105639834048 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=8.80D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.21D-03 Max=3.26D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.76D-04 Max=9.27D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.49D-04 Max=1.69D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.18D-05 Max=1.77D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.73D-06 Max=4.12D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=8.66D-07 Max=1.15D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 59 RMS=1.61D-07 Max=1.67D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 23 RMS=3.15D-08 Max=3.20D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=5.95D-09 Max=5.53D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855140 -0.000641183 -0.000461810 2 6 -0.002053898 -0.013468893 -0.000945016 3 6 -0.002029282 0.015392936 -0.003106057 4 6 -0.001811895 -0.000032418 0.001858260 5 6 0.000093613 0.000393434 0.000892065 6 6 -0.002216643 -0.000380886 0.001236075 7 1 -0.000709205 0.000168105 0.000023656 8 1 -0.000025967 -0.000255959 0.000211304 9 1 0.000172000 -0.002124006 -0.001157210 10 1 -0.000208857 0.002010323 -0.000721881 11 1 0.000351959 0.000097317 0.000219217 12 1 0.000544191 0.000061893 0.000059735 13 1 -0.000172527 -0.000091312 0.000080450 14 1 -0.000166382 -0.000026314 0.000098281 15 6 0.001355896 -0.000123622 -0.000417210 16 1 0.000192062 0.000057403 -0.000055797 17 6 0.001598155 0.001304186 -0.000175131 18 1 -0.000817269 -0.000860232 0.000772153 19 3 0.005381883 -0.001728771 0.001336537 20 1 -0.000332974 0.000247999 0.000252378 ------------------------------------------------------------------- Cartesian Forces: Max 0.015392936 RMS 0.002906608 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 = 0.000001269 at pt 29 Maximum DWI gradient std dev = 0.003972429 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 0.71459 # 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 -0.995118 -1.224378 -0.442480 2 6 0 0.006614 -1.228849 0.583055 3 6 0 -0.114097 1.240799 0.577603 4 6 0 1.461329 -1.112691 0.217035 5 6 0 1.274280 1.315827 0.002890 6 6 0 1.756823 0.060412 -0.715686 7 1 0 -1.419613 -2.178514 -0.753218 8 1 0 1.995487 1.579877 0.801397 9 1 0 -0.100287 -2.000376 1.352419 10 1 0 -0.162512 1.779137 1.532712 11 1 0 1.763562 -2.059697 -0.281151 12 1 0 1.271627 2.171804 -0.708544 13 1 0 2.828348 0.127051 -0.964462 14 1 0 1.210360 -0.067626 -1.670669 15 6 0 -1.533434 -0.050605 -0.927398 16 1 0 -2.242967 -0.033206 -1.742052 17 6 0 -1.272178 1.134549 -0.176185 18 1 0 -2.054958 1.883165 -0.100745 19 3 0 -1.742194 -0.254939 1.708939 20 1 0 2.083117 -1.035010 1.129366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433600 0.000000 3 C 2.809602 2.472603 0.000000 4 C 2.545892 1.504546 2.854976 0.000000 5 C 3.435282 2.901541 1.504498 2.445106 0.000000 6 C 3.049345 2.532223 2.562470 1.527565 1.524882 7 H 1.089554 2.172926 3.894503 3.221365 4.476514 8 H 4.284250 3.448512 2.148350 2.806550 1.107915 9 H 2.150479 1.094807 3.332529 2.125023 3.835083 10 H 3.689948 3.158866 1.097445 3.567987 2.149274 11 H 2.886884 2.126976 3.893114 1.111915 3.422607 12 H 4.091819 3.851354 2.107410 3.417688 1.113033 13 H 4.088731 3.492199 3.503767 2.191264 2.182679 14 H 2.776808 2.806548 2.919056 2.172227 2.172286 15 C 1.379374 2.457941 2.438702 3.377330 3.258194 16 H 2.159839 3.449101 3.396465 4.327252 4.151595 17 C 2.390023 2.792383 1.385870 3.560445 2.559176 18 H 3.301040 3.795035 2.154003 4.630379 3.378822 19 Li 2.475184 2.296616 2.483516 3.636491 3.804868 20 H 3.461516 2.155897 3.211152 1.106798 2.729395 6 7 8 9 10 6 C 0.000000 7 H 3.886379 0.000000 8 H 2.160388 5.310860 0.000000 9 H 3.460167 2.491196 4.184986 0.000000 10 H 3.419525 4.740124 2.287244 3.784323 0.000000 11 H 2.164192 3.220180 3.804234 2.479113 4.662242 12 H 2.166436 5.115666 1.776028 4.851475 2.689642 13 H 1.102042 4.837915 2.433643 4.297765 4.232081 14 H 1.107704 3.494900 3.072751 3.819997 3.944231 15 C 3.298929 2.138058 4.254467 3.324618 3.358500 16 H 4.130437 2.501610 5.199583 4.246950 4.282167 17 C 3.258785 3.366168 3.439713 3.679363 2.137096 18 H 4.269690 4.162526 4.160763 4.584138 2.502070 19 Li 4.268649 3.141085 4.261507 2.422709 2.581456 20 H 2.170399 4.137733 2.636831 2.397694 3.622838 11 12 13 14 15 11 H 0.000000 12 H 4.281386 0.000000 13 H 2.526371 2.582613 0.000000 14 H 2.491012 2.438131 1.776094 0.000000 15 C 3.914622 3.585438 4.365555 2.842736 0.000000 16 H 4.721564 4.275813 5.133085 3.454236 1.080463 17 C 4.407941 2.798259 4.295434 3.137149 1.427293 18 H 5.491794 3.393951 5.260858 4.114918 2.166751 19 Li 4.416778 4.562502 5.308751 4.491593 2.652472 20 H 1.772472 3.784189 2.507962 3.088322 4.275368 16 17 18 19 20 16 H 0.000000 17 C 2.181289 0.000000 18 H 2.530161 1.085754 0.000000 19 Li 3.494178 2.388573 2.818557 0.000000 20 H 5.288067 4.203505 5.210814 3.946823 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5699382 1.9463406 1.5229438 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7443595082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000382 -0.000083 -0.000088 Rot= 1.000000 -0.000041 0.000055 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104185852699 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=8.87D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.17D-03 Max=3.23D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.70D-04 Max=8.97D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.45D-04 Max=1.63D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.13D-05 Max=1.65D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.82D-06 Max=4.42D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=7.55D-07 Max=1.00D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.28D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 20 RMS=2.80D-08 Max=2.98D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=5.28D-09 Max=5.49D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816039 -0.000853057 -0.000634338 2 6 -0.002335876 -0.015358774 -0.001229325 3 6 -0.002185851 0.017641713 -0.003711189 4 6 -0.002129985 -0.000155162 0.002253741 5 6 0.000161397 0.000654369 0.001071586 6 6 -0.002747586 -0.000454372 0.001558204 7 1 -0.000770045 0.000185166 -0.000033860 8 1 -0.000029973 -0.000295480 0.000255380 9 1 0.000188125 -0.002423169 -0.001350451 10 1 -0.000239469 0.002346820 -0.000869191 11 1 0.000425051 0.000111153 0.000269877 12 1 0.000661713 0.000080712 0.000071509 13 1 -0.000216127 -0.000113515 0.000096155 14 1 -0.000215567 -0.000031339 0.000128697 15 6 0.001603226 -0.000145346 -0.000358742 16 1 0.000224800 0.000068541 -0.000061784 17 6 0.001661406 0.001451491 -0.000147999 18 1 -0.000892683 -0.000944030 0.000819338 19 3 0.006425086 -0.002057543 0.001563286 20 1 -0.000403679 0.000291822 0.000309106 ------------------------------------------------------------------- Cartesian Forces: Max 0.017641713 RMS 0.003341343 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 = 0.000001170 at pt 67 Maximum DWI gradient std dev = 0.003136137 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 0.89324 # 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 -0.994437 -1.225186 -0.443103 2 6 0 0.004496 -1.242690 0.581854 3 6 0 -0.116040 1.256754 0.574157 4 6 0 1.459383 -1.112868 0.219126 5 6 0 1.274461 1.316493 0.003878 6 6 0 1.754244 0.059993 -0.714210 7 1 0 -1.427785 -2.176777 -0.753965 8 1 0 1.995209 1.576705 0.804261 9 1 0 -0.098363 -2.026741 1.338111 10 1 0 -0.165105 1.804721 1.523337 11 1 0 1.768274 -2.058595 -0.278181 12 1 0 1.278935 2.172811 -0.707808 13 1 0 2.825911 0.125780 -0.963412 14 1 0 1.207896 -0.067966 -1.669168 15 6 0 -1.531971 -0.050747 -0.927680 16 1 0 -2.240500 -0.032449 -1.742674 17 6 0 -1.270694 1.135820 -0.176290 18 1 0 -2.064823 1.873653 -0.092202 19 3 0 -1.732040 -0.258180 1.711386 20 1 0 2.078688 -1.031828 1.132849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431331 0.000000 3 C 2.822486 2.502360 0.000000 4 C 2.544090 1.505032 2.867597 0.000000 5 C 3.436252 2.914839 1.504088 2.445879 0.000000 6 C 3.046380 2.537396 2.567116 1.527632 1.524675 7 H 1.090848 2.169875 3.908160 3.227158 4.481004 8 H 4.283047 3.458524 2.147717 2.804157 1.108062 9 H 2.148991 1.094185 3.371242 2.124586 3.852537 10 H 3.706079 3.194036 1.097096 3.585004 2.149296 11 H 2.890387 2.125152 3.907512 1.112262 3.422664 12 H 4.096911 3.866920 2.104412 3.418692 1.113461 13 H 4.085448 3.495845 3.506892 2.190899 2.181844 14 H 2.773566 2.809848 2.922361 2.172721 2.172611 15 C 1.379517 2.461738 2.443345 3.375125 3.257792 16 H 2.159671 3.450814 3.397511 4.324939 4.150306 17 C 2.392040 2.803248 1.382398 3.558971 2.557913 18 H 3.297220 3.801055 2.149967 4.629931 3.386809 19 Li 2.474062 2.293613 2.489934 3.625261 3.799241 20 H 3.459062 2.156463 3.219716 1.106795 2.726897 6 7 8 9 10 6 C 0.000000 7 H 3.889733 0.000000 8 H 2.159683 5.313528 0.000000 9 H 3.463904 2.483275 4.201531 0.000000 10 H 3.425579 4.757394 2.288235 3.836518 0.000000 11 H 2.163037 3.233438 3.799814 2.469362 4.680666 12 H 2.165631 5.123219 1.776159 4.870213 2.683048 13 H 1.102225 4.841442 2.433088 4.299038 4.236619 14 H 1.107616 3.497355 3.072890 3.819272 3.947680 15 C 3.295002 2.135658 4.253142 3.330705 3.364309 16 H 4.126046 2.497237 5.197834 4.249375 4.283606 17 C 3.255305 3.366256 3.438311 3.697237 2.135062 18 H 4.273351 4.153279 4.168415 4.596285 2.494724 19 Li 4.258982 3.138717 4.252302 2.436400 2.597347 20 H 2.170014 4.143226 2.630472 2.402402 3.637733 11 12 13 14 15 11 H 0.000000 12 H 4.281218 0.000000 13 H 2.521830 2.578527 0.000000 14 H 2.492282 2.439332 1.775837 0.000000 15 C 3.917259 3.590786 4.361602 2.838481 0.000000 16 H 4.724433 4.280250 5.128430 3.449362 1.080075 17 C 4.410214 2.803297 4.292076 3.133879 1.428563 18 H 5.494523 3.413090 5.266245 4.119150 2.164548 19 Li 4.410450 4.563791 5.298763 4.484145 2.654756 20 H 1.772459 3.781181 2.508527 3.088463 4.271435 16 17 18 19 20 16 H 0.000000 17 C 2.181498 0.000000 18 H 2.527477 1.087248 0.000000 19 Li 3.498573 2.391526 2.812185 0.000000 20 H 5.284200 4.198917 5.206847 3.931271 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5561230 1.9504561 1.5200499 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.6372634832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000372 -0.000065 -0.000111 Rot= 1.000000 -0.000037 0.000064 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102552371704 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=8.83D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.13D-03 Max=3.19D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.63D-04 Max=8.62D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.41D-04 Max=1.58D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.12D-05 Max=1.66D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.89D-06 Max=4.57D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.85D-07 Max=8.31D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 60 RMS=1.28D-07 Max=1.08D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 17 RMS=2.28D-08 Max=2.50D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.64D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700352 -0.001077785 -0.000831103 2 6 -0.002536607 -0.016728575 -0.001510560 3 6 -0.002243012 0.019312547 -0.004247176 4 6 -0.002396461 -0.000307172 0.002614292 5 6 0.000240193 0.000951178 0.001233202 6 6 -0.003254280 -0.000517805 0.001876291 7 1 -0.000793709 0.000193822 -0.000107120 8 1 -0.000034390 -0.000325691 0.000295392 9 1 0.000194590 -0.002635183 -0.001508303 10 1 -0.000262698 0.002616416 -0.001002891 11 1 0.000490423 0.000121947 0.000318274 12 1 0.000768110 0.000098866 0.000082941 13 1 -0.000258834 -0.000134858 0.000108851 14 1 -0.000266962 -0.000035492 0.000160745 15 6 0.001821187 -0.000166489 -0.000254201 16 1 0.000250893 0.000079030 -0.000063406 17 6 0.001623153 0.001554472 -0.000100022 18 1 -0.000926341 -0.000988428 0.000823805 19 3 0.007352977 -0.002338633 0.001749321 20 1 -0.000468584 0.000327835 0.000361669 ------------------------------------------------------------------- Cartesian Forces: Max 0.019312547 RMS 0.003673787 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 = 0.000001052 at pt 67 Maximum DWI gradient std dev = 0.002602642 at pt 24 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.07188 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993924 -1.226117 -0.443842 2 6 0 0.002408 -1.256373 0.580526 3 6 0 -0.117844 1.272607 0.570575 4 6 0 1.457393 -1.113161 0.221329 5 6 0 1.274693 1.317354 0.004912 6 6 0 1.751471 0.059560 -0.712597 7 1 0 -1.435396 -2.175104 -0.755400 8 1 0 1.994907 1.573530 0.807266 9 1 0 -0.096563 -2.052721 1.323549 10 1 0 -0.167688 1.830611 1.513487 11 1 0 1.773208 -2.057488 -0.274995 12 1 0 1.286637 2.173911 -0.707024 13 1 0 2.823263 0.124409 -0.962337 14 1 0 1.205127 -0.068315 -1.667475 15 6 0 -1.530459 -0.050893 -0.927843 16 1 0 -2.238004 -0.031652 -1.743242 17 6 0 -1.269393 1.137065 -0.176344 18 1 0 -2.074036 1.864550 -0.084439 19 3 0 -1.721476 -0.261523 1.713874 20 1 0 2.074014 -1.028582 1.136543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429308 0.000000 3 C 2.835521 2.531857 0.000000 4 C 2.542473 1.505495 2.880145 0.000000 5 C 3.437622 2.928158 1.503708 2.446961 0.000000 6 C 3.043417 2.542256 2.571449 1.527735 1.524527 7 H 1.092035 2.167036 3.921844 3.232638 4.485523 8 H 4.282103 3.468402 2.147159 2.801883 1.108199 9 H 2.147604 1.093640 3.409579 2.124251 3.869955 10 H 3.722552 3.229369 1.096784 3.602271 2.149347 11 H 2.894254 2.123542 3.921810 1.112578 3.422926 12 H 4.102488 3.882509 2.101707 3.419918 1.113861 13 H 4.082116 3.499172 3.509742 2.190490 2.180999 14 H 2.770128 2.812743 2.925268 2.173229 2.172970 15 C 1.379593 2.465368 2.447936 3.372873 3.257455 16 H 2.159380 3.452432 3.398518 4.322634 4.149085 17 C 2.394173 2.814049 1.379248 3.557671 2.556899 18 H 3.293636 3.807094 2.146190 4.629390 3.394319 19 Li 2.472956 2.290410 2.496462 3.613611 3.793473 20 H 3.456715 2.156987 3.228007 1.106793 2.724503 6 7 8 9 10 6 C 0.000000 7 H 3.892515 0.000000 8 H 2.159016 5.316122 0.000000 9 H 3.467398 2.475779 4.217878 0.000000 10 H 3.431507 4.775006 2.289466 3.888625 0.000000 11 H 2.161911 3.246499 3.795357 2.459961 4.699262 12 H 2.164852 5.130860 1.776282 4.888853 2.676487 13 H 1.102413 4.844250 2.432616 4.300065 4.241063 14 H 1.107536 3.498971 3.073069 3.818179 3.950831 15 C 3.290835 2.133318 4.251771 3.336486 3.370059 16 H 4.121463 2.492869 5.196079 4.251552 4.284918 17 C 3.251800 3.366500 3.437098 3.714828 2.133141 18 H 4.276339 4.144497 4.175659 4.608454 2.487707 19 Li 4.248790 3.137028 4.242742 2.449711 2.613703 20 H 2.169655 4.148483 2.624056 2.407329 3.652711 11 12 13 14 15 11 H 0.000000 12 H 4.281138 0.000000 13 H 2.517088 2.574270 0.000000 14 H 2.493697 2.440633 1.775592 0.000000 15 C 3.920057 3.596463 4.357387 2.833865 0.000000 16 H 4.727534 4.285015 5.123533 3.444160 1.079753 17 C 4.412745 2.808907 4.288716 3.130441 1.429738 18 H 5.497271 3.431827 5.270896 4.122485 2.162344 19 Li 4.403851 4.565176 5.288261 4.476143 2.656976 20 H 1.772447 3.778183 2.509196 3.088624 4.267293 16 17 18 19 20 16 H 0.000000 17 C 2.181576 0.000000 18 H 2.524697 1.088638 0.000000 19 Li 3.503040 2.394442 2.806852 0.000000 20 H 5.280202 4.194290 5.202628 3.915027 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5422693 1.9547353 1.5171420 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.5306979041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000365 -0.000045 -0.000133 Rot= 1.000000 -0.000033 0.000073 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100782949966 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=8.82D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.10D-03 Max=3.15D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.56D-04 Max=8.26D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.37D-04 Max=1.54D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.12D-05 Max=1.73D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.91D-06 Max=4.56D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.77D-07 Max=8.20D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 59 RMS=1.23D-07 Max=1.17D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 16 RMS=2.37D-08 Max=2.83D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=4.46D-09 Max=3.64D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532051 -0.001307073 -0.001048487 2 6 -0.002671641 -0.017650146 -0.001781674 3 6 -0.002227957 0.020480859 -0.004720244 4 6 -0.002616967 -0.000475112 0.002939337 5 6 0.000325712 0.001264051 0.001377770 6 6 -0.003729200 -0.000570967 0.002185240 7 1 -0.000787861 0.000194702 -0.000190634 8 1 -0.000039799 -0.000347471 0.000331561 9 1 0.000192793 -0.002771771 -0.001632595 10 1 -0.000279525 0.002823969 -0.001122631 11 1 0.000547272 0.000130141 0.000364179 12 1 0.000862138 0.000115737 0.000094461 13 1 -0.000300046 -0.000155042 0.000118189 14 1 -0.000319671 -0.000038717 0.000193904 15 6 0.002008306 -0.000189538 -0.000115774 16 1 0.000270445 0.000089163 -0.000060966 17 6 0.001515295 0.001625180 -0.000037572 18 1 -0.000928594 -0.000999979 0.000796769 19 3 0.008174842 -0.002574317 0.001899464 20 1 -0.000527593 0.000356334 0.000409701 ------------------------------------------------------------------- Cartesian Forces: Max 0.020480859 RMS 0.003918576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000914 at pt 45 Maximum DWI gradient std dev = 0.002236598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.25052 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993579 -1.227173 -0.444713 2 6 0 0.000349 -1.269879 0.579069 3 6 0 -0.119518 1.288335 0.566849 4 6 0 1.455358 -1.113568 0.223648 5 6 0 1.274978 1.318406 0.005995 6 6 0 1.748501 0.059114 -0.710841 7 1 0 -1.442435 -2.173521 -0.757534 8 1 0 1.994567 1.570360 0.810422 9 1 0 -0.094903 -2.078257 1.308770 10 1 0 -0.170260 1.856749 1.503156 11 1 0 1.778354 -2.056378 -0.271580 12 1 0 1.294720 2.175100 -0.706181 13 1 0 2.820396 0.122936 -0.961251 14 1 0 1.202028 -0.068671 -1.665575 15 6 0 -1.528898 -0.051049 -0.927883 16 1 0 -2.235493 -0.030808 -1.743743 17 6 0 -1.268266 1.138290 -0.176347 18 1 0 -2.082627 1.855899 -0.077439 19 3 0 -1.710475 -0.264966 1.716402 20 1 0 2.069085 -1.025283 1.140453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427532 0.000000 3 C 2.848687 2.561049 0.000000 4 C 2.541044 1.505924 2.892603 0.000000 5 C 3.439398 2.941481 1.503356 2.448348 0.000000 6 C 3.040453 2.546787 2.575455 1.527870 1.524433 7 H 1.093116 2.164418 3.935549 3.237811 4.490085 8 H 4.281422 3.478130 2.146677 2.799736 1.108328 9 H 2.146315 1.093166 3.447461 2.124011 3.887302 10 H 3.739334 3.264788 1.096513 3.619745 2.149422 11 H 2.898477 2.122142 3.935985 1.112865 3.423391 12 H 4.108544 3.898095 2.099291 3.421363 1.114230 13 H 4.078726 3.502168 3.512312 2.190036 2.180145 14 H 2.766464 2.815202 2.927741 2.173741 2.173351 15 C 1.379597 2.468815 2.452452 3.370571 3.257185 16 H 2.158962 3.453946 3.399459 4.320344 4.147936 17 C 2.396433 2.824769 1.376400 3.556542 2.556126 18 H 3.290326 3.813172 2.142670 4.628793 3.401378 19 Li 2.471882 2.286984 2.503071 3.601519 3.787545 20 H 3.454478 2.157463 3.236020 1.106791 2.722219 6 7 8 9 10 6 C 0.000000 7 H 3.894728 0.000000 8 H 2.158392 5.318657 0.000000 9 H 3.470637 2.468710 4.233986 0.000000 10 H 3.437283 4.792934 2.290933 3.940524 0.000000 11 H 2.160821 3.259349 3.790871 2.450934 4.717981 12 H 2.164102 5.138595 1.776395 4.907354 2.669958 13 H 1.102605 4.846333 2.432253 4.300838 4.245401 14 H 1.107465 3.499731 3.073289 3.816699 3.953640 15 C 3.286424 2.131052 4.250350 3.341935 3.375728 16 H 4.116695 2.488527 5.194315 4.253470 4.286072 17 C 3.248259 3.366928 3.436056 3.732094 2.131321 18 H 4.278688 4.136254 4.182504 4.620628 2.481014 19 Li 4.238048 3.136046 4.232797 2.462572 2.630478 20 H 2.169327 4.153502 2.617601 2.412452 3.667741 11 12 13 14 15 11 H 0.000000 12 H 4.281143 0.000000 13 H 2.512152 2.569850 0.000000 14 H 2.495266 2.442036 1.775359 0.000000 15 C 3.923008 3.602459 4.352900 2.828862 0.000000 16 H 4.730874 4.290101 5.118393 3.438618 1.079497 17 C 4.415526 2.815065 4.285344 3.126805 1.430826 18 H 5.500070 3.450170 5.274838 4.124937 2.160166 19 Li 4.396949 4.566621 5.277224 4.467548 2.659130 20 H 1.772433 3.775202 2.509987 3.088801 4.262936 16 17 18 19 20 16 H 0.000000 17 C 2.181524 0.000000 18 H 2.521825 1.089921 0.000000 19 Li 3.507574 2.397328 2.802576 0.000000 20 H 5.276074 4.189621 5.198190 3.898060 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5284030 1.9591866 1.5142318 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.4250066744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000360 -0.000025 -0.000154 Rot= 1.000000 -0.000028 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.989143583453E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=8.87D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.07D-03 Max=3.12D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.48D-04 Max=7.92D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.33D-04 Max=1.50D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.11D-05 Max=1.76D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.88D-06 Max=4.43D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.58D-07 Max=8.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 58 RMS=1.18D-07 Max=1.27D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.75D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=4.71D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334708 -0.001533504 -0.001281063 2 6 -0.002756956 -0.018198349 -0.002037623 3 6 -0.002164145 0.021226599 -0.005137082 4 6 -0.002798068 -0.000646900 0.003229760 5 6 0.000413466 0.001575533 0.001506684 6 6 -0.004166248 -0.000613949 0.002480361 7 1 -0.000759810 0.000188977 -0.000279429 8 1 -0.000046642 -0.000361870 0.000364164 9 1 0.000184438 -0.002845375 -0.001726208 10 1 -0.000290881 0.002975591 -0.001228321 11 1 0.000595096 0.000136237 0.000407389 12 1 0.000943215 0.000130815 0.000106369 13 1 -0.000339223 -0.000173817 0.000124048 14 1 -0.000372671 -0.000041015 0.000227562 15 6 0.002162240 -0.000215322 0.000045062 16 1 0.000283876 0.000099091 -0.000055042 17 6 0.001366384 0.001673337 0.000032826 18 1 -0.000908529 -0.000985762 0.000748520 19 3 0.008900474 -0.002768185 0.002019038 20 1 -0.000580726 0.000377866 0.000452985 ------------------------------------------------------------------- Cartesian Forces: Max 0.021226599 RMS 0.004090595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000776 at pt 45 Maximum DWI gradient std dev = 0.001997933 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.42917 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993396 -1.228354 -0.445726 2 6 0 -0.001684 -1.283188 0.577486 3 6 0 -0.121070 1.303914 0.562971 4 6 0 1.453274 -1.114085 0.226084 5 6 0 1.275316 1.319643 0.007129 6 6 0 1.745333 0.058655 -0.708940 7 1 0 -1.448899 -2.172050 -0.760365 8 1 0 1.994175 1.567205 0.813734 9 1 0 -0.093395 -2.103292 1.293815 10 1 0 -0.172818 1.883064 1.492346 11 1 0 1.783695 -2.055264 -0.267926 12 1 0 1.303165 2.176372 -0.705266 13 1 0 2.817303 0.121359 -0.960167 14 1 0 1.198583 -0.069031 -1.663454 15 6 0 -1.527292 -0.051218 -0.927798 16 1 0 -2.232980 -0.029909 -1.744163 17 6 0 -1.267302 1.139503 -0.176299 18 1 0 -2.090627 1.847724 -0.071171 19 3 0 -1.699018 -0.268504 1.718974 20 1 0 2.063897 -1.021940 1.144581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425996 0.000000 3 C 2.861958 2.589896 0.000000 4 C 2.539800 1.506314 2.904956 0.000000 5 C 3.441573 2.954787 1.503031 2.450029 0.000000 6 C 3.037484 2.550980 2.579125 1.528034 1.524389 7 H 1.094094 2.162026 3.949262 3.242682 4.494699 8 H 4.281001 3.487693 2.146268 2.797717 1.108448 9 H 2.145116 1.092753 3.484817 2.123856 3.904538 10 H 3.756381 3.300213 1.096280 3.637375 2.149513 11 H 2.903038 2.120943 3.950012 1.113122 3.424048 12 H 4.115059 3.913648 2.097154 3.423018 1.114570 13 H 4.075267 3.504827 3.514601 2.189541 2.179282 14 H 2.762546 2.817202 2.929749 2.174249 2.173742 15 C 1.379524 2.472066 2.456875 3.368220 3.256986 16 H 2.158420 3.455351 3.400311 4.318077 4.146861 17 C 2.398826 2.835386 1.373826 3.555574 2.555582 18 H 3.287319 3.819300 2.139398 4.628165 3.408016 19 Li 2.470858 2.283313 2.509733 3.588965 3.781440 20 H 3.452351 2.157885 3.243755 1.106791 2.720050 6 7 8 9 10 6 C 0.000000 7 H 3.896384 0.000000 8 H 2.157819 5.321144 0.000000 9 H 3.473610 2.462068 4.249820 0.000000 10 H 3.442881 4.811137 2.292627 3.992087 0.000000 11 H 2.159773 3.271972 3.786366 2.442296 4.736764 12 H 2.163389 5.146423 1.776497 4.925671 2.663466 13 H 1.102800 4.847693 2.432023 4.301357 4.249618 14 H 1.107401 3.499631 3.073548 3.814822 3.956070 15 C 3.281775 2.128875 4.248877 3.347034 3.381293 16 H 4.111752 2.484232 5.192538 4.255121 4.287041 17 C 3.244674 3.367565 3.435160 3.749002 2.129590 18 H 4.280433 4.128606 4.188956 4.632781 2.474636 19 Li 4.226742 3.135788 4.222435 2.474920 2.647621 20 H 2.169034 4.158282 2.611128 2.417747 3.682782 11 12 13 14 15 11 H 0.000000 12 H 4.281229 0.000000 13 H 2.507036 2.565281 0.000000 14 H 2.496993 2.443542 1.775138 0.000000 15 C 3.926101 3.608762 4.348142 2.823456 0.000000 16 H 4.734450 4.295498 5.113012 3.432735 1.079306 17 C 4.418542 2.821737 4.281946 3.122943 1.431839 18 H 5.502945 3.468128 5.278109 4.126527 2.158040 19 Li 4.389712 4.568092 5.265638 4.458329 2.661222 20 H 1.772413 3.772247 2.510920 3.088991 4.258367 16 17 18 19 20 16 H 0.000000 17 C 2.181343 0.000000 18 H 2.518863 1.091097 0.000000 19 Li 3.512173 2.400192 2.799357 0.000000 20 H 5.271823 4.184907 5.193563 3.880350 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5145525 1.9638158 1.5113313 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.3205610171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000358 -0.000006 -0.000173 Rot= 1.000000 -0.000024 0.000092 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.969768287130E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=8.94D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.04D-03 Max=3.10D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.40D-04 Max=7.61D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.30D-04 Max=1.46D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.10D-05 Max=1.76D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.82D-06 Max=4.24D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.34D-07 Max=7.81D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 58 RMS=1.13D-07 Max=1.35D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 14 RMS=2.43D-08 Max=2.55D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=4.13D-09 Max=4.86D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128463 -0.001750658 -0.001522937 2 6 -0.002806714 -0.018444280 -0.002274788 3 6 -0.002070022 0.021626417 -0.005503456 4 6 -0.002946233 -0.000812528 0.003487284 5 6 0.000499335 0.001871624 0.001621465 6 6 -0.004560963 -0.000647128 0.002757650 7 1 -0.000715987 0.000178096 -0.000369338 8 1 -0.000055160 -0.000370013 0.000393472 9 1 0.000171217 -0.002867973 -0.001792579 10 1 -0.000297620 0.003077909 -0.001320167 11 1 0.000633723 0.000140718 0.000447722 12 1 0.001011365 0.000143706 0.000118811 13 1 -0.000375896 -0.000190999 0.000126508 14 1 -0.000424890 -0.000042420 0.000261065 15 6 0.002281045 -0.000243587 0.000218293 16 1 0.000291757 0.000108843 -0.000046355 17 6 0.001199074 0.001706038 0.000105032 18 1 -0.000873581 -0.000952602 0.000687684 19 3 0.009539187 -0.002924303 0.002113191 20 1 -0.000628101 0.000393141 0.000491443 ------------------------------------------------------------------- Cartesian Forces: Max 0.021626417 RMS 0.004203602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000648 at pt 45 Maximum DWI gradient std dev = 0.001816604 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.60781 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993365 -1.229660 -0.446891 2 6 0 -0.003696 -1.296284 0.575778 3 6 0 -0.122511 1.319324 0.558937 4 6 0 1.451142 -1.114704 0.228638 5 6 0 1.275704 1.321056 0.008314 6 6 0 1.741971 0.058187 -0.706891 7 1 0 -1.454793 -2.170706 -0.763885 8 1 0 1.993712 1.564073 0.817208 9 1 0 -0.092047 -2.127780 1.278726 10 1 0 -0.175361 1.909483 1.481067 11 1 0 1.789208 -2.054143 -0.264028 12 1 0 1.311947 2.177718 -0.704269 13 1 0 2.813982 0.119679 -0.959100 14 1 0 1.194779 -0.069392 -1.661102 15 6 0 -1.525650 -0.051403 -0.927589 16 1 0 -2.230480 -0.028949 -1.744493 17 6 0 -1.266486 1.140710 -0.176203 18 1 0 -2.098075 1.840039 -0.065593 19 3 0 -1.687090 -0.272132 1.721588 20 1 0 2.058449 -1.018565 1.148924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424688 0.000000 3 C 2.875308 2.618360 0.000000 4 C 2.538734 1.506663 2.917186 0.000000 5 C 3.444131 2.968054 1.502729 2.451988 0.000000 6 C 3.034503 2.554836 2.582457 1.528224 1.524389 7 H 1.094974 2.159859 3.962971 3.247260 4.499367 8 H 4.280832 3.497080 2.145928 2.795826 1.108559 9 H 2.144003 1.092395 3.521583 2.123780 3.921626 10 H 3.773642 3.335559 1.096086 3.655106 2.149613 11 H 2.907907 2.119936 3.963865 1.113353 3.424883 12 H 4.122005 3.929138 2.095280 3.424870 1.114881 13 H 4.071728 3.507152 3.516615 2.189008 2.178415 14 H 2.758351 2.818730 2.931273 2.174745 2.174131 15 C 1.379379 2.475113 2.461189 3.365822 3.256861 16 H 2.157760 3.456640 3.401053 4.315837 4.145862 17 C 2.401358 2.845884 1.371500 3.554756 2.555250 18 H 3.284635 3.825481 2.136360 4.627529 3.414264 19 Li 2.469902 2.279382 2.516425 3.575937 3.775143 20 H 3.450326 2.158255 3.251214 1.106793 2.717996 6 7 8 9 10 6 C 0.000000 7 H 3.897500 0.000000 8 H 2.157301 5.323590 0.000000 9 H 3.476312 2.455846 4.265345 0.000000 10 H 3.448278 4.829565 2.294536 4.043188 0.000000 11 H 2.158772 3.284355 3.781849 2.434057 4.755546 12 H 2.162716 5.154337 1.776586 4.943761 2.657015 13 H 1.102995 4.848341 2.431951 4.301621 4.253702 14 H 1.107346 3.498678 3.073846 3.812541 3.958087 15 C 3.276898 2.126796 4.247351 3.351773 3.386736 16 H 4.106650 2.480001 5.190745 4.256506 4.287804 17 C 3.241034 3.368427 3.434385 3.765521 2.127936 18 H 4.281614 4.121589 4.195024 4.644882 2.468564 19 Li 4.214864 3.136259 4.211634 2.486708 2.665074 20 H 2.168778 4.162827 2.604658 2.423187 3.697795 11 12 13 14 15 11 H 0.000000 12 H 4.281383 0.000000 13 H 2.501758 2.560581 0.000000 14 H 2.498880 2.445151 1.774930 0.000000 15 C 3.929321 3.615357 4.343117 2.817640 0.000000 16 H 4.738257 4.301189 5.107400 3.426513 1.079176 17 C 4.421772 2.828879 4.278511 3.118830 1.432788 18 H 5.505906 3.485712 5.280748 4.127283 2.155983 19 Li 4.382109 4.569548 5.253499 4.448468 2.663254 20 H 1.772384 3.769325 2.512010 3.089191 4.253595 16 17 18 19 20 16 H 0.000000 17 C 2.181036 0.000000 18 H 2.515820 1.092171 0.000000 19 Li 3.516835 2.403048 2.797176 0.000000 20 H 5.267457 4.180146 5.188772 3.861886 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5007476 1.9686259 1.5084525 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.2177327055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000357 0.000013 -0.000190 Rot= 1.000000 -0.000021 0.000101 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.949947469048E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=8.99D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.02D-03 Max=3.08D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.33D-04 Max=7.34D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.27D-04 Max=1.43D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.09D-05 Max=1.74D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.73D-06 Max=4.04D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=6.07D-07 Max=7.40D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-07 Max=1.41D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 14 RMS=2.33D-08 Max=2.49D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=4.57D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071364 -0.001953182 -0.001768589 2 6 -0.002832136 -0.018451460 -0.002490620 3 6 -0.001959098 0.021749182 -0.005824044 4 6 -0.003067283 -0.000964457 0.003714026 5 6 0.000579846 0.002142095 0.001723636 6 6 -0.004910516 -0.000671197 0.003013858 7 1 -0.000661740 0.000163587 -0.000457093 8 1 -0.000065402 -0.000373017 0.000419708 9 1 0.000154654 -0.002850482 -0.001835293 10 1 -0.000300509 0.003137623 -0.001398543 11 1 0.000663307 0.000144067 0.000485046 12 1 0.001067083 0.000154152 0.000131790 13 1 -0.000409697 -0.000206448 0.000125894 14 1 -0.000475305 -0.000042994 0.000293757 15 6 0.002363904 -0.000273626 0.000395574 16 1 0.000294712 0.000118353 -0.000035649 17 6 0.001029666 0.001728055 0.000173930 18 1 -0.000829512 -0.000906542 0.000620986 19 3 0.010099322 -0.003046674 0.002186543 20 1 -0.000669930 0.000402964 0.000525082 ------------------------------------------------------------------- Cartesian Forces: Max 0.021749182 RMS 0.004269555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 45 Maximum DWI gradient std dev = 0.001680448 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.78646 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993470 -1.231085 -0.448215 2 6 0 -0.005694 -1.309153 0.573949 3 6 0 -0.123851 1.334548 0.554744 4 6 0 1.448959 -1.115416 0.231309 5 6 0 1.276142 1.322629 0.009553 6 6 0 1.738422 0.057710 -0.704696 7 1 0 -1.460124 -2.169498 -0.768074 8 1 0 1.993165 1.560972 0.820848 9 1 0 -0.090862 -2.151679 1.263545 10 1 0 -0.177883 1.935927 1.469336 11 1 0 1.794866 -2.053014 -0.259881 12 1 0 1.321039 2.179127 -0.703178 13 1 0 2.810435 0.117899 -0.958062 14 1 0 1.190612 -0.069750 -1.658514 15 6 0 -1.523981 -0.051607 -0.927258 16 1 0 -2.228006 -0.027922 -1.744724 17 6 0 -1.265802 1.141915 -0.176063 18 1 0 -2.105009 1.832843 -0.060653 19 3 0 -1.674682 -0.275843 1.724248 20 1 0 2.052742 -1.015168 1.153476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423593 0.000000 3 C 2.888709 2.646410 0.000000 4 C 2.537832 1.506968 2.929277 0.000000 5 C 3.447049 2.981262 1.502450 2.454202 0.000000 6 C 3.031503 2.558357 2.585453 1.528437 1.524426 7 H 1.095762 2.157912 3.976658 3.251557 4.504088 8 H 4.280899 3.506282 2.145655 2.794060 1.108661 9 H 2.142969 1.092083 3.557705 2.123771 3.938530 10 H 3.791062 3.370743 1.095927 3.672876 2.149718 11 H 2.913049 2.119108 3.977520 1.113557 3.425878 12 H 4.129347 3.944537 2.093654 3.426900 1.115163 13 H 4.068095 3.509148 3.518359 2.188443 2.177547 14 H 2.753859 2.819780 2.932299 2.175222 2.174508 15 C 1.379164 2.477951 2.465384 3.363382 3.256813 16 H 2.156992 3.457813 3.401668 4.313632 4.144941 17 C 2.404030 2.856243 1.369393 3.554071 2.555110 18 H 3.282283 3.831708 2.133541 4.626896 3.420150 19 Li 2.469035 2.275178 2.523128 3.562427 3.768640 20 H 3.448397 2.158573 3.258405 1.106795 2.716056 6 7 8 9 10 6 C 0.000000 7 H 3.898098 0.000000 8 H 2.156844 5.326001 0.000000 9 H 3.478744 2.450035 4.280529 0.000000 10 H 3.453453 4.848161 2.296644 4.093708 0.000000 11 H 2.157824 3.296481 3.777326 2.426217 4.774262 12 H 2.162087 5.162327 1.776660 4.961587 2.650609 13 H 1.103190 4.848294 2.432059 4.301633 4.257644 14 H 1.107299 3.496888 3.074180 3.809860 3.959667 15 C 3.271813 2.124824 4.245774 3.356151 3.392040 16 H 4.101408 2.475850 5.188933 4.257630 4.288344 17 C 3.237331 3.369524 3.433701 3.781629 2.126350 18 H 4.282272 4.115223 4.200712 4.656899 2.462785 19 Li 4.202417 3.137457 4.200371 2.497898 2.682781 20 H 2.168563 4.167140 2.598209 2.428747 3.712737 11 12 13 14 15 11 H 0.000000 12 H 4.281594 0.000000 13 H 2.496337 2.555764 0.000000 14 H 2.500926 2.446861 1.774732 0.000000 15 C 3.932654 3.622227 4.337839 2.811419 0.000000 16 H 4.742284 4.307158 5.101568 3.419961 1.079103 17 C 4.425188 2.836442 4.275025 3.114444 1.433682 18 H 5.508957 3.502935 5.282799 4.127243 2.154008 19 Li 4.374113 4.570953 5.240810 4.437956 2.665235 20 H 1.772343 3.766440 2.513271 3.089396 4.248629 16 17 18 19 20 16 H 0.000000 17 C 2.180609 0.000000 18 H 2.512702 1.093147 0.000000 19 Li 3.521562 2.405910 2.795999 0.000000 20 H 5.262986 4.175334 5.183837 3.842664 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4870179 1.9736169 1.5056068 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.1168724410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000359 0.000031 -0.000205 Rot= 1.000000 -0.000017 0.000109 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.929875224741E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=9.04D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.00D-03 Max=3.07D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.27D-04 Max=7.10D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.24D-04 Max=1.40D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.07D-05 Max=1.70D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.64D-06 Max=3.84D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.80D-07 Max=6.96D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-07 Max=1.46D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=2.20D-08 Max=2.39D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=4.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254262 -0.002136855 -0.002013100 2 6 -0.002841472 -0.018274405 -0.002683523 3 6 -0.001840772 0.021654183 -0.006102442 4 6 -0.003166178 -0.001097502 0.003912201 5 6 0.000652370 0.002380233 0.001814489 6 6 -0.005213574 -0.000686985 0.003246638 7 1 -0.000601309 0.000146870 -0.000540278 8 1 -0.000077260 -0.000371934 0.000443066 9 1 0.000136013 -0.002802399 -0.001857860 10 1 -0.000300259 0.003161167 -0.001464027 11 1 0.000684291 0.000146663 0.000519246 12 1 0.001111189 0.000161993 0.000145212 13 1 -0.000440329 -0.000220100 0.000122621 14 1 -0.000522956 -0.000042818 0.000325034 15 6 0.002411302 -0.000304398 0.000570233 16 1 0.000293379 0.000127480 -0.000023618 17 6 0.000868741 0.001742200 0.000235708 18 1 -0.000780578 -0.000852604 0.000553335 19 3 0.010588115 -0.003138962 0.002243041 20 1 -0.000706452 0.000408174 0.000554024 ------------------------------------------------------------------- Cartesian Forces: Max 0.021654183 RMS 0.004298430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 45 Maximum DWI gradient std dev = 0.001579817 at pt 71 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 1.96510 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993697 -1.232626 -0.449702 2 6 0 -0.007685 -1.321785 0.572004 3 6 0 -0.125099 1.349569 0.550391 4 6 0 1.446724 -1.116210 0.234096 5 6 0 1.276624 1.324349 0.010846 6 6 0 1.734695 0.057227 -0.702358 7 1 0 -1.464908 -2.168431 -0.772908 8 1 0 1.992516 1.557908 0.824654 9 1 0 -0.089843 -2.174963 1.248311 10 1 0 -0.180380 1.962320 1.457176 11 1 0 1.800640 -2.051873 -0.255485 12 1 0 1.330411 2.180587 -0.701982 13 1 0 2.806665 0.116021 -0.957066 14 1 0 1.186082 -0.070103 -1.655688 15 6 0 -1.522299 -0.051832 -0.926808 16 1 0 -2.225573 -0.026828 -1.744853 17 6 0 -1.265233 1.143123 -0.175886 18 1 0 -2.111467 1.826127 -0.056296 19 3 0 -1.661789 -0.279630 1.726954 20 1 0 2.046781 -1.011760 1.158230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422692 0.000000 3 C 2.902133 2.674020 0.000000 4 C 2.537082 1.507232 2.941213 0.000000 5 C 3.450302 2.994391 1.502189 2.456645 0.000000 6 C 3.028477 2.561554 2.588119 1.528669 1.524496 7 H 1.096464 2.156176 3.990305 3.255583 4.508856 8 H 4.281183 3.515290 2.145441 2.792410 1.108754 9 H 2.142008 1.091812 3.593140 2.123823 3.955216 10 H 3.808588 3.405686 1.095801 3.690629 2.149823 11 H 2.918425 2.118444 3.990954 1.113737 3.427011 12 H 4.137045 3.959817 2.092257 3.429088 1.115419 13 H 4.064360 3.510827 3.519845 2.187853 2.176680 14 H 2.749054 2.820354 2.932822 2.175674 2.174863 15 C 1.378886 2.480579 2.469455 3.360907 3.256845 16 H 2.156127 3.458868 3.402147 4.311468 4.144097 17 C 2.406842 2.866450 1.367480 3.553502 2.555141 18 H 3.280266 3.837969 2.130923 4.626272 3.425704 19 Li 2.468274 2.270696 2.529823 3.548429 3.761921 20 H 3.446554 2.158844 3.265334 1.106798 2.714229 6 7 8 9 10 6 C 0.000000 7 H 3.898203 0.000000 8 H 2.156451 5.328375 0.000000 9 H 3.480907 2.444621 4.295349 0.000000 10 H 3.458392 4.866866 2.298937 4.143540 0.000000 11 H 2.156930 3.308340 3.772801 2.418776 4.792848 12 H 2.161505 5.170377 1.776719 4.979114 2.644257 13 H 1.103383 4.847574 2.432365 4.301401 4.261435 14 H 1.107261 3.494285 3.074549 3.806787 3.960793 15 C 3.266539 2.122963 4.244149 3.360172 3.397195 16 H 4.096044 2.471792 5.187102 4.258504 4.288649 17 C 3.233559 3.370860 3.433082 3.797311 2.124824 18 H 4.282448 4.109509 4.206030 4.668798 2.457283 19 Li 4.189407 3.139370 4.188632 2.508466 2.700683 20 H 2.168391 4.171228 2.591796 2.434403 3.727568 11 12 13 14 15 11 H 0.000000 12 H 4.281845 0.000000 13 H 2.490796 2.550849 0.000000 14 H 2.503130 2.448671 1.774544 0.000000 15 C 3.936085 3.629351 4.332323 2.804804 0.000000 16 H 4.746516 4.313384 5.095531 3.413094 1.079081 17 C 4.428759 2.844376 4.271479 3.109771 1.434533 18 H 5.512090 3.519812 5.284305 4.126448 2.152124 19 Li 4.365699 4.572271 5.227580 4.426797 2.667171 20 H 1.772289 3.763596 2.514714 3.089604 4.243486 16 17 18 19 20 16 H 0.000000 17 C 2.180068 0.000000 18 H 2.509519 1.094033 0.000000 19 Li 3.526358 2.408792 2.795782 0.000000 20 H 5.258421 4.170470 5.178774 3.822690 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4733917 1.9787860 1.5028044 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.0182939862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000363 0.000048 -0.000218 Rot= 1.000000 -0.000014 0.000118 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909704692498E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=9.07D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.98D-03 Max=3.06D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.21D-04 Max=6.88D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.22D-04 Max=1.37D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.04D-05 Max=1.65D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.55D-06 Max=3.66D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.60D-07 Max=6.53D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.49D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 14 RMS=2.10D-08 Max=2.20D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=3.96D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413925 -0.002298591 -0.002252214 2 6 -0.002840291 -0.017958533 -0.002852789 3 6 -0.001721306 0.021390815 -0.006341479 4 6 -0.003246939 -0.001208589 0.004083949 5 6 0.000715089 0.002582333 0.001895102 6 6 -0.005470054 -0.000695439 0.003454434 7 1 -0.000537948 0.000129180 -0.000617223 8 1 -0.000090516 -0.000367705 0.000463698 9 1 0.000116310 -0.002731728 -0.001863584 10 1 -0.000297496 0.003154531 -0.001517324 11 1 0.000697346 0.000148808 0.000550270 12 1 0.001144697 0.000167193 0.000158914 13 1 -0.000467594 -0.000231936 0.000117217 14 1 -0.000567008 -0.000041985 0.000354365 15 6 0.002424969 -0.000334810 0.000737125 16 1 0.000288366 0.000136058 -0.000010863 17 6 0.000722328 0.001749909 0.000287925 18 1 -0.000729802 -0.000794727 0.000488068 19 3 0.011011715 -0.003204344 0.002285950 20 1 -0.000737941 0.000409559 0.000578457 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390815 RMS 0.004298311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000361 at pt 45 Maximum DWI gradient std dev = 0.001506630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.14374 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994028 -1.234273 -0.451356 2 6 0 -0.009673 -1.334172 0.569947 3 6 0 -0.126264 1.364375 0.545879 4 6 0 1.444434 -1.117075 0.236997 5 6 0 1.277146 1.326200 0.012193 6 6 0 1.730799 0.056740 -0.699881 7 1 0 -1.469161 -2.167504 -0.778357 8 1 0 1.991753 1.554884 0.828627 9 1 0 -0.088987 -2.197609 1.233061 10 1 0 -0.182850 1.988591 1.444612 11 1 0 1.806502 -2.050715 -0.250840 12 1 0 1.340035 2.182084 -0.700674 13 1 0 2.802681 0.114050 -0.956120 14 1 0 1.181197 -0.070447 -1.652626 15 6 0 -1.520615 -0.052077 -0.926245 16 1 0 -2.223194 -0.025663 -1.744876 17 6 0 -1.264763 1.144336 -0.175676 18 1 0 -2.117487 1.819871 -0.052463 19 3 0 -1.648413 -0.283484 1.729707 20 1 0 2.040572 -1.008348 1.163177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421968 0.000000 3 C 2.915555 2.701172 0.000000 4 C 2.536466 1.507453 2.952981 0.000000 5 C 3.453858 3.007420 1.501945 2.459292 0.000000 6 C 3.025419 2.564438 2.590465 1.528917 1.524592 7 H 1.097088 2.154639 4.003891 3.259353 4.513662 8 H 4.281663 3.524098 2.145282 2.790869 1.108838 9 H 2.141115 1.091575 3.627856 2.123930 3.971659 10 H 3.826167 3.440317 1.095704 3.708308 2.149924 11 H 2.923995 2.117928 4.004146 1.113895 3.428260 12 H 4.145058 3.974953 2.091071 3.431411 1.115649 13 H 4.060512 3.512202 3.521084 2.187243 2.175820 14 H 2.743928 2.820461 2.932847 2.176097 2.175190 15 C 1.378551 2.483003 2.473398 3.358403 3.256959 16 H 2.155176 3.459808 3.402481 4.309350 4.143333 17 C 2.409788 2.876492 1.365738 3.553031 2.555323 18 H 3.278578 3.844251 2.128488 4.625660 3.430951 19 Li 2.467641 2.265934 2.536498 3.533944 3.754975 20 H 3.444786 2.159071 3.272010 1.106802 2.712508 6 7 8 9 10 6 C 0.000000 7 H 3.897841 0.000000 8 H 2.156123 5.330713 0.000000 9 H 3.482812 2.439589 4.309786 0.000000 10 H 3.463084 4.885623 2.301399 4.192593 0.000000 11 H 2.156093 3.319922 3.768278 2.411725 4.811244 12 H 2.160969 5.178468 1.776760 4.996314 2.637967 13 H 1.103573 4.846207 2.432885 4.300933 4.265069 14 H 1.107232 3.490901 3.074950 3.803337 3.961457 15 C 3.261101 2.121214 4.242479 3.363848 3.402190 16 H 4.090583 2.467834 5.185250 4.259143 4.288712 17 C 3.229714 3.372430 3.432502 3.812557 2.123354 18 H 4.282183 4.104438 4.210984 4.680549 2.452044 19 Li 4.175850 3.141981 4.176404 2.518400 2.718727 20 H 2.168261 4.175096 2.585434 2.440133 3.742252 11 12 13 14 15 11 H 0.000000 12 H 4.282118 0.000000 13 H 2.485156 2.545850 0.000000 14 H 2.505488 2.450580 1.774364 0.000000 15 C 3.939598 3.636712 4.326589 2.797813 0.000000 16 H 4.750939 4.319850 5.089309 3.405935 1.079107 17 C 4.432457 2.852633 4.267866 3.104803 1.435346 18 H 5.515295 3.536359 5.285307 4.124942 2.150335 19 Li 4.356846 4.573467 5.213821 4.415003 2.669074 20 H 1.772220 3.760791 2.516348 3.089810 4.238182 16 17 18 19 20 16 H 0.000000 17 C 2.179421 0.000000 18 H 2.506279 1.094837 0.000000 19 Li 3.531228 2.411709 2.796473 0.000000 20 H 5.253774 4.165551 5.173592 3.801972 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4598956 1.9841275 1.5000543 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.9222641692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000369 0.000064 -0.000228 Rot= 1.000000 -0.000011 0.000126 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889556089335E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.10D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.97D-03 Max=3.05D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.16D-04 Max=6.69D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.20D-04 Max=1.34D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=2.02D-05 Max=1.59D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.46D-06 Max=3.49D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.40D-07 Max=6.14D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-07 Max=1.50D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 14 RMS=1.99D-08 Max=1.99D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=3.70D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547451 -0.002436342 -0.002482325 2 6 -0.002832043 -0.017540836 -0.002998470 3 6 -0.001604749 0.020999311 -0.006543552 4 6 -0.003312661 -0.001296464 0.004231223 5 6 0.000766915 0.002747071 0.001966328 6 6 -0.005680873 -0.000697555 0.003636474 7 1 -0.000474069 0.000111521 -0.000686888 8 1 -0.000104890 -0.000361143 0.000481727 9 1 0.000096332 -0.002645029 -0.001855476 10 1 -0.000292765 0.003123146 -0.001559237 11 1 0.000703288 0.000150735 0.000578108 12 1 0.001168699 0.000169807 0.000172709 13 1 -0.000491373 -0.000241967 0.000110250 14 1 -0.000606774 -0.000040584 0.000381315 15 6 0.002407645 -0.000363923 0.000892429 16 1 0.000280241 0.000143931 0.000002124 17 6 0.000593149 0.001751772 0.000329474 18 1 -0.000679241 -0.000735832 0.000427259 19 3 0.011375309 -0.003245503 0.002317908 20 1 -0.000764688 0.000407884 0.000598620 ------------------------------------------------------------------- Cartesian Forces: Max 0.020999311 RMS 0.004275615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000296 at pt 45 Maximum DWI gradient std dev = 0.001454337 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.32239 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994446 -1.236018 -0.453177 2 6 0 -0.011665 -1.346311 0.567785 3 6 0 -0.127354 1.378956 0.541212 4 6 0 1.442090 -1.118000 0.240012 5 6 0 1.277704 1.328165 0.013596 6 6 0 1.726749 0.056250 -0.697270 7 1 0 -1.472906 -2.166711 -0.784388 8 1 0 1.990862 1.551905 0.832764 9 1 0 -0.088291 -2.219610 1.217829 10 1 0 -0.185289 2.014674 1.431673 11 1 0 1.812423 -2.049537 -0.245950 12 1 0 1.349882 2.183605 -0.699247 13 1 0 2.798490 0.111991 -0.955232 14 1 0 1.175970 -0.070780 -1.649333 15 6 0 -1.518943 -0.052343 -0.925572 16 1 0 -2.220881 -0.024430 -1.744792 17 6 0 -1.264379 1.145556 -0.175440 18 1 0 -2.123105 1.814054 -0.049096 19 3 0 -1.634555 -0.287397 1.732509 20 1 0 2.034122 -1.004939 1.168308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421403 0.000000 3 C 2.928950 2.727851 0.000000 4 C 2.535970 1.507635 2.964568 0.000000 5 C 3.457684 3.020334 1.501714 2.462115 0.000000 6 C 3.022324 2.567026 2.592505 1.529180 1.524709 7 H 1.097639 2.153288 4.017397 3.262881 4.518494 8 H 4.282316 3.532702 2.145170 2.789426 1.108915 9 H 2.140287 1.091366 3.661831 2.124085 3.987835 10 H 3.843747 3.474574 1.095634 3.725864 2.150020 11 H 2.929722 2.117543 4.017079 1.114032 3.429601 12 H 4.153342 3.989923 2.090077 3.433847 1.115855 13 H 4.056544 3.513288 3.522088 2.186620 2.174971 14 H 2.738480 2.820118 2.932384 2.176491 2.175484 15 C 1.378166 2.485227 2.477215 3.355879 3.257157 16 H 2.154150 3.460639 3.402670 4.307285 4.142649 17 C 2.412861 2.886360 1.364145 3.552641 2.555634 18 H 3.277208 3.850536 2.126217 4.625055 3.435917 19 Li 2.467153 2.260896 2.543143 3.518976 3.747793 20 H 3.443085 2.159261 3.278442 1.106805 2.710886 6 7 8 9 10 6 C 0.000000 7 H 3.897042 0.000000 8 H 2.155863 5.333008 0.000000 9 H 3.484467 2.434918 4.323827 0.000000 10 H 3.467522 4.904371 2.304014 4.240790 0.000000 11 H 2.155312 3.331221 3.763755 2.405055 4.829398 12 H 2.160480 5.186581 1.776784 5.013165 2.631750 13 H 1.103757 4.844222 2.433629 4.300240 4.268543 14 H 1.107212 3.486775 3.075380 3.799532 3.961659 15 C 3.255523 2.119576 4.240765 3.367191 3.407022 16 H 4.085045 2.463983 5.183379 4.259563 4.288533 17 C 3.225793 3.374228 3.431936 3.827365 2.121936 18 H 4.281516 4.099987 4.215582 4.692122 2.447051 19 Li 4.161764 3.145269 4.163679 2.527701 2.736861 20 H 2.168175 4.178753 2.579130 2.445918 3.756755 11 12 13 14 15 11 H 0.000000 12 H 4.282396 0.000000 13 H 2.479438 2.540784 0.000000 14 H 2.507994 2.452583 1.774190 0.000000 15 C 3.943180 3.644289 4.320661 2.790470 0.000000 16 H 4.755537 4.326538 5.082923 3.398509 1.079175 17 C 4.436249 2.861167 4.264180 3.099538 1.436128 18 H 5.518557 3.552591 5.285849 4.122773 2.148641 19 Li 4.347539 4.574511 5.199553 4.402593 2.670957 20 H 1.772134 3.758026 2.518177 3.090012 4.232735 16 17 18 19 20 16 H 0.000000 17 C 2.178677 0.000000 18 H 2.502991 1.095565 0.000000 19 Li 3.536178 2.414675 2.798016 0.000000 20 H 5.249057 4.160576 5.168301 3.780526 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4465539 1.9896336 1.4973641 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8289982866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000376 0.000078 -0.000237 Rot= 1.000000 -0.000008 0.000133 0.000015 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869523610827E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.12D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.96D-03 Max=3.05D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.11D-04 Max=6.51D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.18D-04 Max=1.31D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.99D-05 Max=1.53D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.37D-06 Max=3.35D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=5.20D-07 Max=5.77D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-07 Max=1.49D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=1.89D-08 Max=1.78D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=3.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654323 -0.002549084 -0.002700279 2 6 -0.002818628 -0.017050991 -0.003121462 3 6 -0.001493582 0.020511843 -0.006710663 4 6 -0.003365620 -0.001361200 0.004355764 5 6 0.000807357 0.002874909 0.002028781 6 6 -0.005847687 -0.000694296 0.003792656 7 1 -0.000411429 0.000094657 -0.000748681 8 1 -0.000120089 -0.000352930 0.000497273 9 1 0.000076668 -0.002547545 -0.001836215 10 1 -0.000286535 0.003071825 -0.001590676 11 1 0.000703017 0.000152583 0.000602794 12 1 0.001184277 0.000169966 0.000186412 13 1 -0.000511618 -0.000250247 0.000102284 14 1 -0.000641723 -0.000038711 0.000405549 15 6 0.002362745 -0.000390797 0.001033504 16 1 0.000269532 0.000150960 0.000014950 17 6 0.000481593 0.001747851 0.000360179 18 1 -0.000630211 -0.000677974 0.000372023 19 3 0.011683253 -0.003264641 0.002341009 20 1 -0.000786995 0.000403821 0.000614797 ------------------------------------------------------------------- Cartesian Forces: Max 0.020511843 RMS 0.004235362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000244 at pt 67 Maximum DWI gradient std dev = 0.001417900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.50104 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994936 -1.237852 -0.455166 2 6 0 -0.013664 -1.358200 0.565523 3 6 0 -0.128376 1.393304 0.536394 4 6 0 1.439689 -1.118971 0.243136 5 6 0 1.278291 1.330227 0.015053 6 6 0 1.722556 0.055760 -0.694532 7 1 0 -1.476164 -2.166043 -0.790964 8 1 0 1.989833 1.548971 0.837065 9 1 0 -0.087752 -2.240962 1.202640 10 1 0 -0.187694 2.040513 1.418387 11 1 0 1.818379 -2.048334 -0.240819 12 1 0 1.359926 2.185135 -0.697694 13 1 0 2.794105 0.109849 -0.954406 14 1 0 1.170419 -0.071099 -1.645818 15 6 0 -1.517295 -0.052630 -0.924799 16 1 0 -2.218648 -0.023129 -1.744603 17 6 0 -1.264066 1.146784 -0.175184 18 1 0 -2.128357 1.808646 -0.046142 19 3 0 -1.620222 -0.291359 1.735361 20 1 0 2.027440 -1.001540 1.173610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420980 0.000000 3 C 2.942294 2.754048 0.000000 4 C 2.535578 1.507779 2.975962 0.000000 5 C 3.461748 3.033118 1.501495 2.465084 0.000000 6 C 3.019187 2.569335 2.594254 1.529453 1.524844 7 H 1.098126 2.152109 4.030802 3.266179 4.523339 8 H 4.283116 3.541098 2.145098 2.788068 1.108983 9 H 2.139517 1.091181 3.695054 2.124285 4.003726 10 H 3.861284 3.508406 1.095587 3.743251 2.150109 11 H 2.935569 2.117275 4.029737 1.114151 3.431011 12 H 4.161855 4.004709 2.089261 3.436370 1.116038 13 H 4.052452 3.514102 3.522873 2.185988 2.174135 14 H 2.732714 2.819345 2.931448 2.176852 2.175740 15 C 1.377739 2.487263 2.480907 3.353342 3.257440 16 H 2.153061 3.461365 3.402714 4.305276 4.142046 17 C 2.416052 2.896048 1.362684 3.552313 2.556056 18 H 3.276140 3.856809 2.124095 4.624454 3.440622 19 Li 2.466828 2.255593 2.549748 3.503532 3.740371 20 H 3.441440 2.159417 3.284640 1.106808 2.709356 6 7 8 9 10 6 C 0.000000 7 H 3.895833 0.000000 8 H 2.155669 5.335255 0.000000 9 H 3.485887 2.430588 4.337464 0.000000 10 H 3.471704 4.923058 2.306767 4.288072 0.000000 11 H 2.154587 3.342234 3.759233 2.398752 4.847263 12 H 2.160035 5.194695 1.776788 5.029650 2.625613 13 H 1.103937 4.841652 2.434603 4.299332 4.271854 14 H 1.107200 3.481949 3.075837 3.795393 3.961405 15 C 3.249831 2.118046 4.239013 3.370221 3.411686 16 H 4.079456 2.460242 5.181488 4.259782 4.288111 17 C 3.221796 3.376239 3.431365 3.841736 2.120566 18 H 4.280485 4.096129 4.219831 4.703494 2.442290 19 Li 4.147172 3.149208 4.150451 2.536377 2.755038 20 H 2.168131 4.182208 2.572893 2.451743 3.771050 11 12 13 14 15 11 H 0.000000 12 H 4.282660 0.000000 13 H 2.473661 2.535662 0.000000 14 H 2.510644 2.454678 1.774021 0.000000 15 C 3.946819 3.652063 4.314561 2.782806 0.000000 16 H 4.760295 4.333432 5.076395 3.390845 1.079280 17 C 4.440107 2.869934 4.260419 3.093981 1.436885 18 H 5.521858 3.568526 5.285970 4.119991 2.147040 19 Li 4.337767 4.575375 5.184794 4.389597 2.672833 20 H 1.772031 3.755297 2.520201 3.090207 4.227161 16 17 18 19 20 16 H 0.000000 17 C 2.177842 0.000000 18 H 2.499664 1.096226 0.000000 19 Li 3.541216 2.417702 2.800353 0.000000 20 H 5.244284 4.155545 5.162905 3.758372 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333882 1.9952943 1.4947397 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7386595913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000384 0.000091 -0.000243 Rot= 1.000000 -0.000006 0.000140 0.000017 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849681167806E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.14D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.94D-03 Max=3.05D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.06D-04 Max=6.47D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.16D-04 Max=1.28D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.96D-05 Max=1.50D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.29D-06 Max=3.22D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.99D-07 Max=5.45D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-07 Max=1.46D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=1.79D-08 Max=1.57D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=3.20D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735747 -0.002636606 -0.002903439 2 6 -0.002800849 -0.016512408 -0.003223252 3 6 -0.001389257 0.019953774 -0.006844723 4 6 -0.003407385 -0.001403908 0.004459093 5 6 0.000836351 0.002967549 0.002082948 6 6 -0.005972668 -0.000686573 0.003923429 7 1 -0.000351271 0.000079139 -0.000802373 8 1 -0.000135822 -0.000343606 0.000510438 9 1 0.000057751 -0.002443389 -0.001808127 10 1 -0.000279200 0.003004753 -0.001612568 11 1 0.000697454 0.000154444 0.000624411 12 1 0.001192455 0.000167860 0.000199854 13 1 -0.000528336 -0.000256840 0.000093851 14 1 -0.000671485 -0.000036452 0.000426830 15 6 0.002294112 -0.000414737 0.001158699 16 1 0.000256713 0.000157046 0.000027327 17 6 0.000386654 0.001738049 0.000380658 18 1 -0.000583516 -0.000622493 0.000322787 19 3 0.011939220 -0.003263552 0.002356885 20 1 -0.000805173 0.000397949 0.000627273 ------------------------------------------------------------------- Cartesian Forces: Max 0.019953774 RMS 0.004181432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000201 at pt 67 Maximum DWI gradient std dev = 0.001393142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.67969 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995483 -1.239763 -0.457320 2 6 0 -0.015674 -1.369841 0.563167 3 6 0 -0.129338 1.407413 0.531429 4 6 0 1.437231 -1.119978 0.246366 5 6 0 1.278903 1.332370 0.016566 6 6 0 1.718234 0.055270 -0.691675 7 1 0 -1.478961 -2.165491 -0.798048 8 1 0 1.988656 1.546082 0.841525 9 1 0 -0.087362 -2.261672 1.187519 10 1 0 -0.190064 2.066059 1.404785 11 1 0 1.824345 -2.047100 -0.235451 12 1 0 1.370141 2.186661 -0.696012 13 1 0 2.789537 0.107630 -0.953641 14 1 0 1.164564 -0.071402 -1.642091 15 6 0 -1.515681 -0.052936 -0.923931 16 1 0 -2.216505 -0.021764 -1.744309 17 6 0 -1.263815 1.148018 -0.174915 18 1 0 -2.133273 1.803620 -0.043548 19 3 0 -1.605423 -0.295358 1.738265 20 1 0 2.020534 -0.998152 1.179075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420683 0.000000 3 C 2.955566 2.779760 0.000000 4 C 2.535275 1.507888 2.987157 0.000000 5 C 3.466015 3.045758 1.501286 2.468174 0.000000 6 C 3.016005 2.571382 2.595727 1.529736 1.524992 7 H 1.098553 2.151087 4.044086 3.269262 4.528182 8 H 4.284042 3.549285 2.145062 2.786783 1.109045 9 H 2.138803 1.091016 3.727519 2.124527 4.019321 10 H 3.878736 3.541771 1.095560 3.760433 2.150190 11 H 2.941505 2.117107 4.042109 1.114254 3.432468 12 H 4.170555 4.019294 2.088606 3.438959 1.116201 13 H 4.048231 3.514660 3.523450 2.185354 2.173316 14 H 2.726637 2.818168 2.930062 2.177184 2.175957 15 C 1.377276 2.489121 2.484480 3.350801 3.257807 16 H 2.151919 3.461996 3.402616 4.303330 4.141525 17 C 2.419349 2.905553 1.361339 3.552032 2.556572 18 H 3.275355 3.863054 2.122106 4.623848 3.445088 19 Li 2.466682 2.250038 2.556307 3.487621 3.732704 20 H 3.439844 2.159546 3.290614 1.106811 2.707910 6 7 8 9 10 6 C 0.000000 7 H 3.894245 0.000000 8 H 2.155539 5.337447 0.000000 9 H 3.487085 2.426578 4.350695 0.000000 10 H 3.475632 4.941633 2.309646 4.334397 0.000000 11 H 2.153917 3.352963 3.754708 2.392803 4.864802 12 H 2.159634 5.202789 1.776773 5.045757 2.619567 13 H 1.104110 4.838529 2.435810 4.298221 4.275002 14 H 1.107197 3.476470 3.076317 3.790949 3.960708 15 C 3.244050 2.116621 4.237225 3.372956 3.416184 16 H 4.073836 2.456612 5.179580 4.259818 4.287453 17 C 3.217725 3.378450 3.430768 3.855678 2.119243 18 H 4.279124 4.092827 4.223740 4.714645 2.437745 19 Li 4.132099 3.153772 4.136719 2.544449 2.773218 20 H 2.168130 4.185471 2.566725 2.457596 3.785113 11 12 13 14 15 11 H 0.000000 12 H 4.282891 0.000000 13 H 2.467844 2.530499 0.000000 14 H 2.513430 2.456863 1.773853 0.000000 15 C 3.950503 3.660015 4.308314 2.774853 0.000000 16 H 4.765197 4.340518 5.069749 3.382978 1.079419 17 C 4.444005 2.878896 4.256581 3.088141 1.437620 18 H 5.525180 3.584178 5.285708 4.116646 2.145529 19 Li 4.327524 4.576035 5.169568 4.376047 2.674717 20 H 1.771910 3.752598 2.522418 3.090392 4.221479 16 17 18 19 20 16 H 0.000000 17 C 2.176926 0.000000 18 H 2.496305 1.096826 0.000000 19 Li 3.546350 2.420803 2.803425 0.000000 20 H 5.239466 4.150456 5.157407 3.735529 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4204179 2.0010982 1.4921855 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.6513622848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000393 0.000103 -0.000248 Rot= 1.000000 -0.000004 0.000147 0.000019 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.830086991300E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.15D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.93D-03 Max=3.04D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=5.02D-04 Max=6.46D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.14D-04 Max=1.25D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.93D-05 Max=1.48D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.22D-06 Max=3.11D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.79D-07 Max=5.15D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-07 Max=1.42D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 13 RMS=1.71D-08 Max=1.38D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.95D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793965 -0.002699458 -0.003089552 2 6 -0.002778813 -0.015943353 -0.003305829 3 6 -0.001292584 0.019344906 -0.006947548 4 6 -0.003438979 -0.001426371 0.004542530 5 6 0.000854168 0.003027465 0.002129195 6 6 -0.006058299 -0.000675211 0.004029683 7 1 -0.000294440 0.000065340 -0.000847972 8 1 -0.000151824 -0.000333593 0.000521324 9 1 0.000039893 -0.002335710 -0.001773185 10 1 -0.000271077 0.002925503 -0.001625850 11 1 0.000687511 0.000156361 0.000643072 12 1 0.001194153 0.000163718 0.000212885 13 1 -0.000541585 -0.000261823 0.000085424 14 1 -0.000695839 -0.000033893 0.000445017 15 6 0.002205670 -0.000435172 0.001267117 16 1 0.000242238 0.000162127 0.000039049 17 6 0.000306536 0.001722290 0.000392023 18 1 -0.000539577 -0.000570177 0.000279501 19 3 0.012146339 -0.003243701 0.002366773 20 1 -0.000819529 0.000390752 0.000636345 ------------------------------------------------------------------- Cartesian Forces: Max 0.019344906 RMS 0.004116804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 67 Maximum DWI gradient std dev = 0.001376940 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 2.85833 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996074 -1.241740 -0.459637 2 6 0 -0.017696 -1.381238 0.560723 3 6 0 -0.130246 1.421279 0.526325 4 6 0 1.434715 -1.121010 0.249700 5 6 0 1.279532 1.334578 0.018132 6 6 0 1.713797 0.054782 -0.688705 7 1 0 -1.481322 -2.165040 -0.805602 8 1 0 1.987323 1.543236 0.846139 9 1 0 -0.087114 -2.281750 1.172484 10 1 0 -0.192398 2.091271 1.390894 11 1 0 1.830302 -2.045832 -0.229853 12 1 0 1.380503 2.188169 -0.694195 13 1 0 2.784801 0.105342 -0.952936 14 1 0 1.158431 -0.071686 -1.638164 15 6 0 -1.514114 -0.053260 -0.922976 16 1 0 -2.214462 -0.020338 -1.743913 17 6 0 -1.263616 1.149258 -0.174636 18 1 0 -2.137882 1.798947 -0.041268 19 3 0 -1.590168 -0.299382 1.741223 20 1 0 2.013415 -0.994778 1.184690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420499 0.000000 3 C 2.968745 2.804988 0.000000 4 C 2.535049 1.507963 2.998143 0.000000 5 C 3.470455 3.058245 1.501084 2.471360 0.000000 6 C 3.012779 2.573186 2.596942 1.530025 1.525150 7 H 1.098927 2.150207 4.057231 3.272146 4.533010 8 H 4.285067 3.557263 2.145054 2.785557 1.109100 9 H 2.138141 1.090867 3.759229 2.124808 4.034610 10 H 3.896064 3.574636 1.095550 3.777376 2.150264 11 H 2.947502 2.117025 4.054185 1.114341 3.433951 12 H 4.179403 4.033665 2.088098 3.441591 1.116344 13 H 4.043883 3.514979 3.523834 2.184721 2.172517 14 H 2.720265 2.816612 2.928250 2.177486 2.176134 15 C 1.376784 2.490814 2.487937 3.348261 3.258256 16 H 2.150734 3.462539 3.402381 4.301450 4.141086 17 C 2.422741 2.914872 1.360098 3.551784 2.557167 18 H 3.274834 3.869259 2.120235 4.623232 3.449332 19 Li 2.466733 2.244251 2.562815 3.471258 3.724788 20 H 3.438288 2.159652 3.296370 1.106812 2.706536 6 7 8 9 10 6 C 0.000000 7 H 3.892307 0.000000 8 H 2.155472 5.339575 0.000000 9 H 3.488077 2.422863 4.363521 0.000000 10 H 3.479310 4.960050 2.312636 4.379737 0.000000 11 H 2.153299 3.363414 3.750177 2.387193 4.881983 12 H 2.159272 5.210843 1.776738 5.061479 2.613619 13 H 1.104276 4.834889 2.437249 4.296919 4.277987 14 H 1.107202 3.470387 3.076816 3.786226 3.959585 15 C 3.238203 2.115293 4.235402 3.375418 3.420517 16 H 4.068209 2.453093 5.177657 4.259690 4.286566 17 C 3.213585 3.380841 3.430132 3.869199 2.117965 18 H 4.277466 4.090046 4.227316 4.725562 2.433403 19 Li 4.116572 3.158931 4.122483 2.551944 2.791364 20 H 2.168168 4.188551 2.560628 2.463467 3.798924 11 12 13 14 15 11 H 0.000000 12 H 4.283071 0.000000 13 H 2.462005 2.525306 0.000000 14 H 2.516347 2.459134 1.773684 0.000000 15 C 3.954223 3.668127 4.301944 2.766646 0.000000 16 H 4.770233 4.347780 5.063010 3.374941 1.079587 17 C 4.447918 2.888017 4.252669 3.082033 1.438336 18 H 5.528507 3.599562 5.285097 4.112789 2.144101 19 Li 4.316810 4.576468 5.153897 4.361983 2.676624 20 H 1.771772 3.749925 2.524826 3.090566 4.215705 16 17 18 19 20 16 H 0.000000 17 C 2.175935 0.000000 18 H 2.492923 1.097372 0.000000 19 Li 3.551588 2.423986 2.807178 0.000000 20 H 5.234614 4.145308 5.151809 3.712023 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4076595 2.0070323 1.4897046 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.5671739871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000403 0.000113 -0.000251 Rot= 1.000000 -0.000002 0.000153 0.000021 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.810787295842E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.16D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.92D-03 Max=3.04D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.97D-04 Max=6.44D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.12D-04 Max=1.24D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.90D-05 Max=1.45D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.15D-06 Max=3.01D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.60D-07 Max=4.89D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 56 RMS=9.91D-08 Max=1.36D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.21D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=2.68D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831693 -0.002738760 -0.003256745 2 6 -0.002752231 -0.015357902 -0.003371591 3 6 -0.001203898 0.018700510 -0.007020822 4 6 -0.003460972 -0.001430778 0.004607217 5 6 0.000861261 0.003057620 0.002167817 6 6 -0.006107234 -0.000660934 0.004112642 7 1 -0.000241536 0.000053465 -0.000885622 8 1 -0.000167873 -0.000323198 0.000530029 9 1 0.000023308 -0.002226884 -0.001733048 10 1 -0.000262422 0.002837075 -0.001631451 11 1 0.000674031 0.000158333 0.000658916 12 1 0.001190196 0.000157790 0.000225385 13 1 -0.000551447 -0.000265280 0.000077403 14 1 -0.000714698 -0.000031113 0.000460045 15 6 0.002101280 -0.000451585 0.001358638 16 1 0.000226494 0.000166168 0.000049984 17 6 0.000239081 0.001700538 0.000395492 18 1 -0.000498584 -0.000521412 0.000241826 19 3 0.012307296 -0.003206267 0.002371582 20 1 -0.000830362 0.000382617 0.000642302 ------------------------------------------------------------------- Cartesian Forces: Max 0.018700510 RMS 0.004043746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 33 Maximum DWI gradient std dev = 0.001367163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.03698 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996697 -1.243773 -0.462111 2 6 0 -0.019732 -1.392398 0.558193 3 6 0 -0.131107 1.434900 0.521089 4 6 0 1.432143 -1.122058 0.253134 5 6 0 1.280174 1.336837 0.019752 6 6 0 1.709258 0.054296 -0.685629 7 1 0 -1.483275 -2.164677 -0.813588 8 1 0 1.985827 1.540434 0.850904 9 1 0 -0.087002 -2.301213 1.157548 10 1 0 -0.194696 2.116116 1.376740 11 1 0 1.836234 -2.044526 -0.224029 12 1 0 1.390993 2.189647 -0.692242 13 1 0 2.779912 0.102989 -0.952288 14 1 0 1.152048 -0.071951 -1.634051 15 6 0 -1.512600 -0.053600 -0.921942 16 1 0 -2.212528 -0.018857 -1.743419 17 6 0 -1.263460 1.150501 -0.174353 18 1 0 -2.142213 1.794599 -0.039260 19 3 0 -1.574471 -0.303418 1.744235 20 1 0 2.006089 -0.991419 1.190445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420412 0.000000 3 C 2.981814 2.829734 0.000000 4 C 2.534887 1.508007 3.008918 0.000000 5 C 3.475037 3.070570 1.500889 2.474617 0.000000 6 C 3.009508 2.574767 2.597918 1.530320 1.525316 7 H 1.099253 2.149455 4.070218 3.274845 4.537808 8 H 4.286171 3.565031 2.145070 2.784378 1.109149 9 H 2.137526 1.090732 3.790193 2.125128 4.049587 10 H 3.913238 3.606980 1.095554 3.794057 2.150333 11 H 2.953538 2.117015 4.065961 1.114415 3.435440 12 H 4.188364 4.047811 2.087726 3.444245 1.116468 13 H 4.039407 3.515073 3.524039 2.184093 2.171741 14 H 2.713617 2.814708 2.926040 2.177762 2.176273 15 C 1.376267 2.492355 2.491284 3.345732 3.258787 16 H 2.149515 3.463002 3.402016 4.299640 4.140729 17 C 2.426214 2.924007 1.358950 3.551556 2.557826 18 H 3.274556 3.875413 2.118471 4.622597 3.453369 19 Li 2.466992 2.238255 2.569268 3.454458 3.716621 20 H 3.436764 2.159740 3.301919 1.106812 2.705227 6 7 8 9 10 6 C 0.000000 7 H 3.890049 0.000000 8 H 2.155464 5.341633 0.000000 9 H 3.488879 2.419420 4.375945 0.000000 10 H 3.482744 4.978269 2.315727 4.424075 0.000000 11 H 2.152731 3.373597 3.745637 2.381907 4.898784 12 H 2.158949 5.218838 1.776683 5.076811 2.607776 13 H 1.104435 4.830766 2.438917 4.295438 4.280811 14 H 1.107215 3.463754 3.077331 3.781253 3.958057 15 C 3.232315 2.114059 4.233547 3.377628 3.424687 16 H 4.062595 2.449681 5.175720 4.259415 4.285457 17 C 3.209381 3.383392 3.429441 3.882311 2.116733 18 H 4.275544 4.087744 4.230568 4.736234 2.429249 19 Li 4.100619 3.164657 4.107742 2.558896 2.809445 20 H 2.168244 4.191461 2.554599 2.469347 3.812471 11 12 13 14 15 11 H 0.000000 12 H 4.283186 0.000000 13 H 2.456157 2.520092 0.000000 14 H 2.519389 2.461488 1.773512 0.000000 15 C 3.957974 3.676380 4.295474 2.758222 0.000000 16 H 4.775390 4.355206 5.056203 3.366772 1.079782 17 C 4.451828 2.897267 4.248685 3.075677 1.439035 18 H 5.531823 3.614691 5.284172 4.108470 2.142751 19 Li 4.305627 4.576654 5.137805 4.347447 2.678570 20 H 1.771616 3.747270 2.527416 3.090725 4.209853 16 17 18 19 20 16 H 0.000000 17 C 2.174878 0.000000 18 H 2.489523 1.097870 0.000000 19 Li 3.556940 2.427259 2.811559 0.000000 20 H 5.229738 4.140103 5.146113 3.687877 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3951274 2.0130831 1.4872983 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4861219686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000414 0.000121 -0.000253 Rot= 1.000000 0.000000 0.000160 0.000022 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.791819150419E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.16D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.91D-03 Max=3.04D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.93D-04 Max=6.42D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.11D-04 Max=1.22D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.87D-05 Max=1.43D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.09D-06 Max=2.92D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.46D-07 Max=4.64D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 55 RMS=9.66D-08 Max=1.29D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 12 RMS=1.56D-08 Max=1.17D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.42D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851967 -0.002756026 -0.003403513 2 6 -0.002720572 -0.014766787 -0.003423111 3 6 -0.001123305 0.018032299 -0.007066198 4 6 -0.003473630 -0.001419516 0.004654153 5 6 0.000858232 0.003061134 0.002199077 6 6 -0.006122160 -0.000644366 0.004173750 7 1 -0.000192945 0.000043612 -0.000915563 8 1 -0.000183772 -0.000312635 0.000536653 9 1 0.000008138 -0.002118643 -0.001689072 10 1 -0.000253435 0.002741951 -0.001630233 11 1 0.000657796 0.000160340 0.000672091 12 1 0.001181285 0.000150333 0.000237254 13 1 -0.000558043 -0.000267293 0.000070115 14 1 -0.000728090 -0.000028184 0.000471926 15 6 0.001984599 -0.000463686 0.001433629 16 1 0.000209835 0.000169163 0.000060056 17 6 0.000182094 0.001672984 0.000392394 18 1 -0.000460543 -0.000476291 0.000209241 19 3 0.012424443 -0.003152237 0.002371929 20 1 -0.000837960 0.000373847 0.000645422 ------------------------------------------------------------------- Cartesian Forces: Max 0.018032299 RMS 0.003963978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000120 at pt 33 Maximum DWI gradient std dev = 0.001362425 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.21563 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997342 -1.245851 -0.464736 2 6 0 -0.021781 -1.403328 0.555580 3 6 0 -0.131926 1.448274 0.515726 4 6 0 1.429514 -1.123113 0.256664 5 6 0 1.280821 1.339134 0.021425 6 6 0 1.704632 0.053815 -0.682455 7 1 0 -1.484848 -2.164386 -0.821965 8 1 0 1.984160 1.537671 0.855814 9 1 0 -0.087017 -2.320080 1.142720 10 1 0 -0.196956 2.140571 1.362347 11 1 0 1.842128 -2.043177 -0.217986 12 1 0 1.401588 2.191083 -0.690149 13 1 0 2.774883 0.100578 -0.951688 14 1 0 1.145443 -0.072194 -1.629766 15 6 0 -1.511149 -0.053955 -0.920838 16 1 0 -2.210710 -0.017324 -1.742829 17 6 0 -1.263344 1.151746 -0.174068 18 1 0 -2.146289 1.790550 -0.037487 19 3 0 -1.558343 -0.307453 1.747304 20 1 0 1.998567 -0.988075 1.196330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420410 0.000000 3 C 2.994755 2.854006 0.000000 4 C 2.534781 1.508021 3.019476 0.000000 5 C 3.479731 3.082725 1.500700 2.477925 0.000000 6 C 3.006193 2.576140 2.598672 1.530619 1.525486 7 H 1.099537 2.148815 4.083029 3.277377 4.542564 8 H 4.287330 3.572592 2.145104 2.783233 1.109192 9 H 2.136955 1.090607 3.820423 2.125486 4.064251 10 H 3.930229 3.638788 1.095569 3.810456 2.150395 11 H 2.959596 2.117066 4.077432 1.114478 3.436919 12 H 4.197403 4.061725 2.087478 3.446902 1.116575 13 H 4.034808 3.514957 3.524078 2.183473 2.170989 14 H 2.706713 2.812484 2.923461 2.178014 2.176374 15 C 1.375733 2.493759 2.494526 3.343218 3.259395 16 H 2.148269 3.463395 3.401528 4.297903 4.140454 17 C 2.429756 2.932962 1.357885 3.551337 2.558536 18 H 3.274500 3.881510 2.116803 4.621939 3.457214 19 Li 2.467475 2.232078 2.575661 3.437237 3.708202 20 H 3.435268 2.159815 3.307267 1.106811 2.703972 6 7 8 9 10 6 C 0.000000 7 H 3.887501 0.000000 8 H 2.155513 5.343612 0.000000 9 H 3.489505 2.416229 4.387976 0.000000 10 H 3.485944 4.996253 2.318908 4.467408 0.000000 11 H 2.152211 3.383527 3.741082 2.376930 4.915187 12 H 2.158660 5.226758 1.776609 5.091753 2.602045 13 H 1.104586 4.826200 2.440808 4.293787 4.283475 14 H 1.107234 3.456623 3.077859 3.776060 3.956148 15 C 3.226405 2.112910 4.231660 3.379607 3.428699 16 H 4.057013 2.446373 5.173769 4.259008 4.284137 17 C 3.205119 3.386084 3.428684 3.895029 2.115545 18 H 4.273385 4.085882 4.233502 4.746659 2.425272 19 Li 4.084268 3.170922 4.092501 2.565344 2.827435 20 H 2.168355 4.194211 2.548637 2.475232 3.825743 11 12 13 14 15 11 H 0.000000 12 H 4.283220 0.000000 13 H 2.450313 2.514867 0.000000 14 H 2.522551 2.463922 1.773334 0.000000 15 C 3.961751 3.684759 4.288928 2.749617 0.000000 16 H 4.780661 4.362785 5.049351 3.358506 1.079999 17 C 4.455717 2.906617 4.244635 3.069094 1.439717 18 H 5.535116 3.629576 5.282963 4.103738 2.141474 19 Li 4.293985 4.576577 5.121318 4.332483 2.680572 20 H 1.771442 3.744627 2.530180 3.090870 4.203937 16 17 18 19 20 16 H 0.000000 17 C 2.173761 0.000000 18 H 2.486111 1.098325 0.000000 19 Li 3.562413 2.430629 2.816518 0.000000 20 H 5.224847 4.134838 5.140320 3.663117 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3828338 2.0192363 1.4849670 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4081979784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000424 0.000129 -0.000253 Rot= 1.000000 0.000001 0.000165 0.000023 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773212703047E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.17D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.90D-03 Max=3.03D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.89D-04 Max=6.40D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.09D-04 Max=1.21D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.85D-05 Max=1.40D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=3.03D-06 Max=2.85D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.35D-07 Max=4.41D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 54 RMS=9.42D-08 Max=1.20D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.12D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.98D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857747 -0.002753087 -0.003528644 2 6 -0.002683234 -0.014178080 -0.003463085 3 6 -0.001050713 0.017349197 -0.007085194 4 6 -0.003477036 -0.001395004 0.004684226 5 6 0.000845739 0.003041148 0.002223241 6 6 -0.006105712 -0.000626021 0.004214590 7 1 -0.000148932 0.000035775 -0.000938071 8 1 -0.000199354 -0.000302044 0.000541294 9 1 -0.000005529 -0.002012219 -0.001642354 10 1 -0.000244273 0.002642151 -0.001623000 11 1 0.000639499 0.000162337 0.000682746 12 1 0.001168020 0.000141602 0.000248405 13 1 -0.000561515 -0.000267944 0.000063806 14 1 -0.000736143 -0.000025175 0.000480728 15 6 0.001858928 -0.000471219 0.001492898 16 1 0.000192565 0.000171125 0.000069244 17 6 0.000133498 0.001639946 0.000383890 18 1 -0.000425364 -0.000434708 0.000181131 19 3 0.012499885 -0.003082447 0.002368176 20 1 -0.000842580 0.000364669 0.000645974 ------------------------------------------------------------------- Cartesian Forces: Max 0.017349197 RMS 0.003878804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 19 Maximum DWI gradient std dev = 0.001361809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.39428 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998002 -1.247963 -0.467505 2 6 0 -0.023842 -1.414039 0.552886 3 6 0 -0.132708 1.461400 0.510245 4 6 0 1.426830 -1.124167 0.260286 5 6 0 1.281470 1.341457 0.023149 6 6 0 1.699931 0.053338 -0.679189 7 1 0 -1.486071 -2.164153 -0.830695 8 1 0 1.982318 1.534947 0.860864 9 1 0 -0.087150 -2.338374 1.128006 10 1 0 -0.199181 2.164616 1.347738 11 1 0 1.847973 -2.041782 -0.211728 12 1 0 1.412270 2.192467 -0.687916 13 1 0 2.769732 0.098116 -0.951128 14 1 0 1.138647 -0.072415 -1.625324 15 6 0 -1.509766 -0.054320 -0.919669 16 1 0 -2.209016 -0.015745 -1.742147 17 6 0 -1.263261 1.152990 -0.173787 18 1 0 -2.150131 1.786776 -0.035918 19 3 0 -1.541800 -0.311472 1.750430 20 1 0 1.990856 -0.984744 1.202337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420481 0.000000 3 C 3.007553 2.877814 0.000000 4 C 2.534721 1.508008 3.029818 0.000000 5 C 3.484512 3.094707 1.500516 2.481263 0.000000 6 C 3.002838 2.577323 2.599223 1.530920 1.525660 7 H 1.099783 2.148274 4.095649 3.279756 4.547266 8 H 4.288526 3.579950 2.145152 2.782112 1.109231 9 H 2.136423 1.090490 3.849933 2.125882 4.078601 10 H 3.947014 3.670055 1.095594 3.826559 2.150454 11 H 2.965661 2.117165 4.088597 1.114530 3.438372 12 H 4.206490 4.075401 2.087345 3.449546 1.116665 13 H 4.030092 3.514644 3.523963 2.182862 2.170262 14 H 2.699579 2.809970 2.920545 2.178246 2.176440 15 C 1.375187 2.495039 2.497669 3.340728 3.260076 16 H 2.147005 3.463724 3.400923 4.296244 4.140260 17 C 2.433353 2.941742 1.356895 3.551119 2.559288 18 H 3.274647 3.887546 2.115221 4.621253 3.460879 19 Li 2.468192 2.225750 2.581990 3.419615 3.699530 20 H 3.433792 2.159881 3.312421 1.106808 2.702762 6 7 8 9 10 6 C 0.000000 7 H 3.884692 0.000000 8 H 2.155613 5.345506 0.000000 9 H 3.489972 2.413265 4.399622 0.000000 10 H 3.488919 5.013970 2.322168 4.509740 0.000000 11 H 2.151735 3.393221 3.736508 2.372248 4.931182 12 H 2.158402 5.234588 1.776515 5.106306 2.596428 13 H 1.104730 4.821227 2.442912 4.291977 4.285983 14 H 1.107260 3.449051 3.078395 3.770674 3.953882 15 C 3.220494 2.111841 4.229742 3.381377 3.432557 16 H 4.051484 2.443164 5.171807 4.258486 4.282616 17 C 3.200808 3.388895 3.427852 3.907368 2.114401 18 H 4.271017 4.084420 4.236127 4.756835 2.421461 19 Li 4.067549 3.177695 4.076762 2.571333 2.845311 20 H 2.168500 4.196814 2.542738 2.481118 3.838733 11 12 13 14 15 11 H 0.000000 12 H 4.283160 0.000000 13 H 2.444487 2.509640 0.000000 14 H 2.525827 2.466433 1.773149 0.000000 15 C 3.965552 3.693245 4.282328 2.740870 0.000000 16 H 4.786039 4.370505 5.042480 3.350180 1.080235 17 C 4.459572 2.916043 4.240525 3.062309 1.440383 18 H 5.538376 3.644227 5.281500 4.098642 2.140261 19 Li 4.281892 4.576218 5.104457 4.317135 2.682645 20 H 1.771250 3.741990 2.533110 3.090998 4.197970 16 17 18 19 20 16 H 0.000000 17 C 2.172590 0.000000 18 H 2.482694 1.098741 0.000000 19 Li 3.568015 2.434100 2.822012 0.000000 20 H 5.219949 4.129515 5.134430 3.637768 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707888 2.0254773 1.4827095 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3333642227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000436 0.000135 -0.000253 Rot= 1.000000 0.000002 0.000171 0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754992886534E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.16D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.89D-03 Max=3.03D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.85D-04 Max=6.37D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.07D-04 Max=1.20D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.82D-05 Max=1.37D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-06 Max=2.78D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.24D-07 Max=4.20D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 51 RMS=9.18D-08 Max=1.12D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 9 RMS=1.43D-08 Max=1.07D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.90D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851966 -0.002731915 -0.003631337 2 6 -0.002639616 -0.013597671 -0.003494016 3 6 -0.000985902 0.016657953 -0.007079277 4 6 -0.003471091 -0.001359617 0.004698226 5 6 0.000824478 0.003000694 0.002240596 6 6 -0.006060446 -0.000606332 0.004236808 7 1 -0.000109657 0.000029889 -0.000953456 8 1 -0.000214484 -0.000291498 0.000544041 9 1 -0.000017643 -0.001908485 -0.001593764 10 1 -0.000235059 0.002539296 -0.001610464 11 1 0.000619740 0.000164286 0.000691037 12 1 0.001150903 0.000131842 0.000258775 13 1 -0.000562002 -0.000267302 0.000058650 14 1 -0.000739064 -0.000022150 0.000486558 15 6 0.001727211 -0.000474170 0.001537551 16 1 0.000174940 0.000172079 0.000077556 17 6 0.000091468 0.001601977 0.000371013 18 1 -0.000392893 -0.000396444 0.000156864 19 3 0.012535562 -0.002997671 0.002360447 20 1 -0.000844478 0.000355240 0.000644190 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657953 RMS 0.003789206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 19 Maximum DWI gradient std dev = 0.001364754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.57293 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998668 -1.250101 -0.470410 2 6 0 -0.025913 -1.424541 0.550109 3 6 0 -0.133460 1.474278 0.504653 4 6 0 1.424092 -1.125214 0.263995 5 6 0 1.282112 1.343793 0.024924 6 6 0 1.695170 0.052866 -0.675838 7 1 0 -1.486976 -2.163962 -0.839739 8 1 0 1.980295 1.532258 0.866049 9 1 0 -0.087392 -2.356119 1.113410 10 1 0 -0.201370 2.188238 1.332932 11 1 0 1.853764 -2.040339 -0.205261 12 1 0 1.423022 2.193790 -0.685541 13 1 0 2.764473 0.095610 -0.950599 14 1 0 1.131690 -0.072613 -1.620740 15 6 0 -1.508457 -0.054695 -0.918443 16 1 0 -2.207450 -0.014126 -1.741377 17 6 0 -1.263208 1.154230 -0.173511 18 1 0 -2.153761 1.783256 -0.034528 19 3 0 -1.524855 -0.315458 1.753615 20 1 0 1.982962 -0.981426 1.208456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420613 0.000000 3 C 3.020195 2.901169 0.000000 4 C 2.534703 1.507969 3.039942 0.000000 5 C 3.489356 3.106512 1.500337 2.484615 0.000000 6 C 2.999448 2.578332 2.599588 1.531222 1.525836 7 H 1.099995 2.147819 4.108064 3.282003 4.551904 8 H 4.289739 3.587108 2.145210 2.781005 1.109265 9 H 2.135927 1.090379 3.878744 2.126316 4.092639 10 H 3.963571 3.700779 1.095626 3.842358 2.150510 11 H 2.971725 2.117303 4.099460 1.114573 3.439785 12 H 4.215596 4.088833 2.087317 3.452160 1.116741 13 H 4.025264 3.514148 3.523705 2.182263 2.169562 14 H 2.692242 2.807194 2.917322 2.178462 2.176474 15 C 1.374632 2.496209 2.500715 3.338266 3.260826 16 H 2.145727 3.463998 3.400210 4.294664 4.140146 17 C 2.436994 2.950353 1.355975 3.550896 2.560072 18 H 3.274979 3.893520 2.113717 4.620536 3.464374 19 Li 2.469153 2.219306 2.588251 3.401612 3.690603 20 H 3.432331 2.159942 3.317388 1.106805 2.701588 6 7 8 9 10 6 C 0.000000 7 H 3.881654 0.000000 8 H 2.155762 5.347309 0.000000 9 H 3.490292 2.410508 4.410895 0.000000 10 H 3.491680 5.031393 2.325500 4.551083 0.000000 11 H 2.151302 3.402703 3.731911 2.367846 4.946764 12 H 2.158174 5.242315 1.776403 5.120473 2.590929 13 H 1.104867 4.815887 2.445220 4.290017 4.288337 14 H 1.107291 3.441092 3.078937 3.765121 3.951287 15 C 3.214600 2.110844 4.227791 3.382958 3.436264 16 H 4.046023 2.440047 5.169833 4.257861 4.280903 17 C 3.196457 3.391804 3.426937 3.919344 2.113301 18 H 4.268465 4.083319 4.238450 4.766767 2.417806 19 Li 4.050489 3.184947 4.060530 2.576909 2.863054 20 H 2.168674 4.199281 2.536899 2.487003 3.851437 11 12 13 14 15 11 H 0.000000 12 H 4.282996 0.000000 13 H 2.438688 2.504418 0.000000 14 H 2.529213 2.469018 1.772954 0.000000 15 C 3.969375 3.701823 4.275694 2.732017 0.000000 16 H 4.791519 4.378357 5.035613 3.341831 1.080489 17 C 4.463384 2.925524 4.236362 3.055348 1.441031 18 H 5.541596 3.658652 5.279807 4.093227 2.139109 19 Li 4.269365 4.575564 5.087247 4.301450 2.684802 20 H 1.771041 3.739352 2.536195 3.091109 4.191961 16 17 18 19 20 16 H 0.000000 17 C 2.171371 0.000000 18 H 2.479273 1.099124 0.000000 19 Li 3.573752 2.437674 2.827998 0.000000 20 H 5.215049 4.124134 5.128445 3.611854 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590011 2.0317913 1.4805240 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.2615576195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000447 0.000141 -0.000251 Rot= 1.000000 0.000003 0.000176 0.000026 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737180708441E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.16D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.88D-03 Max=3.02D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.82D-04 Max=6.34D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.06D-04 Max=1.18D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.79D-05 Max=1.35D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.94D-06 Max=2.71D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.15D-07 Max=4.01D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=8.97D-08 Max=1.08D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.03D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.82D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837302 -0.002694555 -0.003711051 2 6 -0.002589181 -0.013029785 -0.003518222 3 6 -0.000928587 0.015963661 -0.007049801 4 6 -0.003455704 -0.001315583 0.004696887 5 6 0.000795162 0.002942616 0.002251457 6 6 -0.005988771 -0.000585639 0.004242044 7 1 -0.000075217 0.000025818 -0.000962042 8 1 -0.000229044 -0.000281030 0.000544980 9 1 -0.000028194 -0.001807980 -0.001544002 10 1 -0.000225883 0.002434670 -0.001593246 11 1 0.000599048 0.000166136 0.000697095 12 1 0.001130350 0.000121279 0.000268313 13 1 -0.000559671 -0.000265442 0.000054761 14 1 -0.000737113 -0.000019161 0.000489566 15 6 0.001591957 -0.000472599 0.001568889 16 1 0.000157175 0.000172044 0.000085043 17 6 0.000054480 0.001559752 0.000354567 18 1 -0.000362948 -0.000361207 0.000135817 19 3 0.012533316 -0.002898660 0.002348655 20 1 -0.000843872 0.000345666 0.000640292 ------------------------------------------------------------------- Cartesian Forces: Max 0.015963661 RMS 0.003695927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 19 Maximum DWI gradient std dev = 0.001371154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.75159 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999337 -1.252255 -0.473441 2 6 0 -0.027991 -1.434847 0.547247 3 6 0 -0.134186 1.486910 0.498957 4 6 0 1.421304 -1.126248 0.267789 5 6 0 1.282744 1.346133 0.026749 6 6 0 1.690359 0.052399 -0.672406 7 1 0 -1.487594 -2.163798 -0.849056 8 1 0 1.978086 1.529603 0.871363 9 1 0 -0.087734 -2.373340 1.098929 10 1 0 -0.203526 2.211428 1.317946 11 1 0 1.859496 -2.038844 -0.198587 12 1 0 1.433826 2.195042 -0.683022 13 1 0 2.759122 0.093065 -0.950088 14 1 0 1.124603 -0.072787 -1.616028 15 6 0 -1.507226 -0.055075 -0.917167 16 1 0 -2.206019 -0.012472 -1.740519 17 6 0 -1.263184 1.155466 -0.173242 18 1 0 -2.157196 1.779971 -0.033294 19 3 0 -1.507524 -0.319395 1.756858 20 1 0 1.974892 -0.978118 1.214681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420794 0.000000 3 C 3.032667 2.924085 0.000000 4 C 2.534719 1.507907 3.049850 0.000000 5 C 3.494239 3.118139 1.500163 2.487965 0.000000 6 C 2.996026 2.579182 2.599784 1.531524 1.526013 7 H 1.100178 2.147434 4.120258 3.284134 4.556471 8 H 4.290953 3.594073 2.145274 2.779902 1.109295 9 H 2.135463 1.090272 3.906873 2.126788 4.106369 10 H 3.979885 3.730966 1.095663 3.857847 2.150563 11 H 2.977783 2.117472 4.110022 1.114608 3.441147 12 H 4.224697 4.102019 2.087388 3.454731 1.116802 13 H 4.020335 3.513478 3.523318 2.181676 2.168890 14 H 2.684729 2.804182 2.913824 2.178664 2.176479 15 C 1.374075 2.497281 2.503670 3.335838 3.261639 16 H 2.144442 3.464222 3.399396 4.293166 4.140110 17 C 2.440667 2.958805 1.355117 3.550662 2.560878 18 H 3.275479 3.899436 2.112284 4.619786 3.467709 19 Li 2.470368 2.212784 2.594438 3.383249 3.681420 20 H 3.430881 2.160002 3.322173 1.106800 2.700443 6 7 8 9 10 6 C 0.000000 7 H 3.878417 0.000000 8 H 2.155955 5.349018 0.000000 9 H 3.490481 2.407937 4.421806 0.000000 10 H 3.494239 5.048498 2.328895 4.591457 0.000000 11 H 2.150909 3.411998 3.727288 2.363713 4.961930 12 H 2.157972 5.249929 1.776271 5.134259 2.585549 13 H 1.104996 4.810222 2.447722 4.287916 4.290539 14 H 1.107327 3.432804 3.079481 3.759428 3.948388 15 C 3.208739 2.109914 4.225807 3.384369 3.439825 16 H 4.040648 2.437016 5.167849 4.257147 4.279009 17 C 3.192074 3.394790 3.425932 3.930976 2.112244 18 H 4.265753 4.082543 4.240477 4.776463 2.414297 19 Li 4.033114 3.192650 4.043807 2.582125 2.880646 20 H 2.168876 4.201625 2.531115 2.492884 3.863855 11 12 13 14 15 11 H 0.000000 12 H 4.282717 0.000000 13 H 2.432924 2.499208 0.000000 14 H 2.532704 2.471674 1.772748 0.000000 15 C 3.973225 3.710477 4.269046 2.723095 0.000000 16 H 4.797098 4.386330 5.028772 3.333494 1.080757 17 C 4.467145 2.935040 4.232154 3.048239 1.441662 18 H 5.544771 3.672856 5.277911 4.087538 2.138010 19 Li 4.256418 4.574598 5.069709 4.285472 2.687056 20 H 1.770814 3.736706 2.539424 3.091202 4.185920 16 17 18 19 20 16 H 0.000000 17 C 2.170109 0.000000 18 H 2.475854 1.099477 0.000000 19 Li 3.579629 2.441353 2.834441 0.000000 20 H 5.210153 4.118694 5.122367 3.585400 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3474781 2.0381637 1.4784074 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.1926946861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000458 0.000145 -0.000249 Rot= 1.000000 0.000004 0.000181 0.000027 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719794210787E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.15D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.87D-03 Max=3.01D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.78D-04 Max=6.30D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.05D-04 Max=1.17D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-05 Max=1.32D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.89D-06 Max=2.67D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.07D-07 Max=3.82D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 50 RMS=8.76D-08 Max=1.04D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=9.80D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.80D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816150 -0.002643109 -0.003767520 2 6 -0.002531561 -0.012477254 -0.003537737 3 6 -0.000878405 0.015270163 -0.006997999 4 6 -0.003430736 -0.001264936 0.004680884 5 6 0.000758509 0.002869533 0.002256172 6 6 -0.005892974 -0.000564223 0.004231899 7 1 -0.000045651 0.000023401 -0.000964148 8 1 -0.000242925 -0.000270635 0.000544195 9 1 -0.000037184 -0.001711064 -0.001493599 10 1 -0.000216816 0.002329269 -0.001571889 11 1 0.000577838 0.000167839 0.000701049 12 1 0.001106716 0.000110126 0.000276971 13 1 -0.000554681 -0.000262426 0.000052191 14 1 -0.000730595 -0.000016260 0.000489929 15 6 0.001455264 -0.000466649 0.001588348 16 1 0.000139431 0.000171070 0.000091770 17 6 0.000021272 0.001514030 0.000335090 18 1 -0.000335332 -0.000328678 0.000117402 19 3 0.012494944 -0.002786200 0.002332514 20 1 -0.000840963 0.000336002 0.000634476 ------------------------------------------------------------------- Cartesian Forces: Max 0.015270163 RMS 0.003599533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 19 Maximum DWI gradient std dev = 0.001380760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 3.93024 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000004 -1.254417 -0.476588 2 6 0 -0.030071 -1.444970 0.544296 3 6 0 -0.134892 1.499297 0.493165 4 6 0 1.418468 -1.127265 0.271662 5 6 0 1.283358 1.348468 0.028623 6 6 0 1.685512 0.051938 -0.668900 7 1 0 -1.487959 -2.163648 -0.858608 8 1 0 1.975687 1.526982 0.876803 9 1 0 -0.088165 -2.390064 1.084563 10 1 0 -0.205649 2.234183 1.302795 11 1 0 1.865169 -2.037296 -0.191711 12 1 0 1.444667 2.196218 -0.680359 13 1 0 2.753696 0.090490 -0.949583 14 1 0 1.117417 -0.072938 -1.611203 15 6 0 -1.506076 -0.055459 -0.915845 16 1 0 -2.204726 -0.010788 -1.739578 17 6 0 -1.263186 1.156694 -0.172984 18 1 0 -2.160451 1.776907 -0.032201 19 3 0 -1.489820 -0.323266 1.760159 20 1 0 1.966651 -0.974819 1.221003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421015 0.000000 3 C 3.044960 2.946575 0.000000 4 C 2.534768 1.507823 3.059545 0.000000 5 C 3.499142 3.129586 1.499994 2.491301 0.000000 6 C 2.992581 2.579884 2.599829 1.531826 1.526190 7 H 1.100336 2.147108 4.132220 3.286170 4.560958 8 H 4.292154 3.600850 2.145341 2.778798 1.109322 9 H 2.135026 1.090168 3.934343 2.127301 4.119794 10 H 3.995940 3.760627 1.095703 3.873026 2.150616 11 H 2.983835 2.117662 4.120289 1.114636 3.442448 12 H 4.233771 4.114958 2.087550 3.457249 1.116850 13 H 4.015315 3.512644 3.522811 2.181101 2.168245 14 H 2.677072 2.800960 2.910080 2.178857 2.176457 15 C 1.373520 2.498268 2.506535 3.333451 3.262510 16 H 2.143154 3.464401 3.398486 4.291752 4.140150 17 C 2.444361 2.967106 1.354318 3.550415 2.561700 18 H 3.276133 3.905298 2.110916 4.619005 3.470891 19 Li 2.471842 2.206221 2.600546 3.364547 3.671979 20 H 3.429437 2.160064 3.326782 1.106795 2.699319 6 7 8 9 10 6 C 0.000000 7 H 3.875014 0.000000 8 H 2.156189 5.350630 0.000000 9 H 3.490549 2.405535 4.432369 0.000000 10 H 3.496607 5.065264 2.332345 4.630884 0.000000 11 H 2.150555 3.421138 3.722635 2.359837 4.976683 12 H 2.157793 5.257423 1.776122 5.147669 2.580287 13 H 1.105118 4.804274 2.450406 4.285681 4.292592 14 H 1.107367 3.424245 3.080024 3.753618 3.945212 15 C 3.202928 2.109044 4.223787 3.385629 3.443244 16 H 4.035373 2.434064 5.165853 4.256354 4.276942 17 C 3.187669 3.397834 3.424830 3.942282 2.111230 18 H 4.262902 4.082054 4.242215 4.785935 2.410926 19 Li 4.015450 3.200774 4.026596 2.587030 2.898072 20 H 2.169102 4.203859 2.525383 2.498760 3.875987 11 12 13 14 15 11 H 0.000000 12 H 4.282316 0.000000 13 H 2.427205 2.494018 0.000000 14 H 2.536295 2.474396 1.772529 0.000000 15 C 3.977102 3.719191 4.262404 2.714137 0.000000 16 H 4.802777 4.394416 5.021981 3.325203 1.081038 17 C 4.470853 2.944572 4.227911 3.041009 1.442273 18 H 5.547901 3.686843 5.275835 4.081617 2.136960 19 Li 4.243071 4.573307 5.051863 4.269243 2.689421 20 H 1.770570 3.734048 2.542787 3.091275 4.179854 16 17 18 19 20 16 H 0.000000 17 C 2.168808 0.000000 18 H 2.472438 1.099804 0.000000 19 Li 3.585651 2.445136 2.841307 0.000000 20 H 5.205265 4.113198 5.116199 3.558428 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3362262 2.0445796 1.4763560 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.1266758722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000469 0.000149 -0.000245 Rot= 1.000000 0.000004 0.000186 0.000027 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702849167521E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.14D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.86D-03 Max=3.01D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.74D-04 Max=6.26D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.03D-04 Max=1.15D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.74D-05 Max=1.29D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.85D-06 Max=2.64D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=4.00D-07 Max=3.64D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 48 RMS=8.57D-08 Max=1.00D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 5 RMS=1.29D-08 Max=9.38D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.77D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790714 -0.002579592 -0.003800791 2 6 -0.002466483 -0.011941838 -0.003554194 3 6 -0.000834947 0.014580347 -0.006925008 4 6 -0.003396114 -0.001209507 0.004650870 5 6 0.000715249 0.002783836 0.002255124 6 6 -0.005775187 -0.000542301 0.004207919 7 1 -0.000020942 0.000022461 -0.000960093 8 1 -0.000256031 -0.000260290 0.000541769 9 1 -0.000044636 -0.001617928 -0.001442965 10 1 -0.000207912 0.002223861 -0.001546843 11 1 0.000556451 0.000169350 0.000703011 12 1 0.001080291 0.000098577 0.000284714 13 1 -0.000547195 -0.000258318 0.000050949 14 1 -0.000719853 -0.000013491 0.000487816 15 6 0.001318856 -0.000456596 0.001597420 16 1 0.000121822 0.000169182 0.000097821 17 6 -0.000009147 0.001465661 0.000312917 18 1 -0.000309834 -0.000298537 0.000101080 19 3 0.012422249 -0.002661145 0.002311566 20 1 -0.000835924 0.000326268 0.000626918 ------------------------------------------------------------------- Cartesian Forces: Max 0.014580347 RMS 0.003500461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 28 Maximum DWI gradient std dev = 0.001393443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 4.10889 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000666 -1.256581 -0.479841 2 6 0 -0.032151 -1.454923 0.541251 3 6 0 -0.135583 1.511438 0.487284 4 6 0 1.415586 -1.128262 0.275611 5 6 0 1.283950 1.350790 0.030546 6 6 0 1.680640 0.051484 -0.665322 7 1 0 -1.488109 -2.163498 -0.868353 8 1 0 1.973094 1.524392 0.882362 9 1 0 -0.088675 -2.406315 1.070305 10 1 0 -0.207742 2.256501 1.287493 11 1 0 1.870784 -2.035692 -0.184636 12 1 0 1.455528 2.197309 -0.677550 13 1 0 2.748208 0.087891 -0.949070 14 1 0 1.110160 -0.073067 -1.606279 15 6 0 -1.505010 -0.055842 -0.914482 16 1 0 -2.203576 -0.009082 -1.738552 17 6 0 -1.263214 1.157914 -0.172739 18 1 0 -2.163542 1.774049 -0.031235 19 3 0 -1.471758 -0.327052 1.763518 20 1 0 1.958245 -0.971527 1.227418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421264 0.000000 3 C 3.057063 2.968655 0.000000 4 C 2.534847 1.507718 3.069030 0.000000 5 C 3.504047 3.140855 1.499830 2.494611 0.000000 6 C 2.989119 2.580452 2.599737 1.532125 1.526366 7 H 1.100473 2.146829 4.143939 3.288132 4.565364 8 H 4.293327 3.607448 2.145407 2.777685 1.109346 9 H 2.134612 1.090064 3.961175 2.127854 4.132921 10 H 4.011726 3.789773 1.095746 3.887894 2.150668 11 H 2.989881 2.117868 4.130268 1.114657 3.443681 12 H 4.242798 4.127647 2.087796 3.459701 1.116885 13 H 4.010217 3.511656 3.522194 2.180539 2.167629 14 H 2.669299 2.797551 2.906121 2.179044 2.176412 15 C 1.372971 2.499180 2.509312 3.331109 3.263432 16 H 2.141868 3.464541 3.397488 4.290425 4.140265 17 C 2.448067 2.975268 1.353574 3.550153 2.562532 18 H 3.276926 3.911117 2.109608 4.618195 3.473927 19 Li 2.473582 2.199658 2.606565 3.345528 3.662277 20 H 3.427994 2.160132 3.331220 1.106789 2.698209 6 7 8 9 10 6 C 0.000000 7 H 3.871476 0.000000 8 H 2.156459 5.352145 0.000000 9 H 3.490508 2.403282 4.442598 0.000000 10 H 3.498796 5.081673 2.335843 4.669390 0.000000 11 H 2.150236 3.430155 3.717949 2.356208 4.991027 12 H 2.157635 5.264792 1.775955 5.160709 2.575144 13 H 1.105233 4.798088 2.453259 4.283321 4.294499 14 H 1.107412 3.415471 3.080562 3.747713 3.941785 15 C 3.197180 2.108228 4.221729 3.386755 3.446524 16 H 4.030213 2.431182 5.163846 4.255491 4.274713 17 C 3.183253 3.400917 3.423629 3.953281 2.110258 18 H 4.259933 4.081820 4.243672 4.795197 2.407687 19 Li 3.997519 3.209290 4.008901 2.591678 2.915319 20 H 2.169350 4.205996 2.519701 2.504632 3.887836 11 12 13 14 15 11 H 0.000000 12 H 4.281786 0.000000 13 H 2.421536 2.488853 0.000000 14 H 2.539984 2.477180 1.772296 0.000000 15 C 3.981013 3.727950 4.255786 2.705179 0.000000 16 H 4.808556 4.402605 5.015262 3.316992 1.081329 17 C 4.474506 2.954105 4.223641 3.033686 1.442863 18 H 5.550986 3.700614 5.273598 4.075503 2.135952 19 Li 4.229342 4.571675 5.033728 4.252803 2.691904 20 H 1.770308 3.731373 2.546273 3.091330 4.173769 16 17 18 19 20 16 H 0.000000 17 C 2.167471 0.000000 18 H 2.469026 1.100108 0.000000 19 Li 3.591818 2.449022 2.848566 0.000000 20 H 5.200387 4.107646 5.109943 3.530958 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3252514 2.0510246 1.4743652 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.0633886079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000480 0.000151 -0.000241 Rot= 1.000000 0.000005 0.000191 0.000028 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.686359574655E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.13D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.85D-03 Max=3.00D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.71D-04 Max=6.22D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.02D-04 Max=1.14D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.71D-05 Max=1.26D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.81D-06 Max=2.61D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.94D-07 Max=3.49D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 48 RMS=8.38D-08 Max=9.67D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 5 RMS=1.25D-08 Max=9.07D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.75D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762845 -0.002505963 -0.003811091 2 6 -0.002393923 -0.011424412 -0.003568836 3 6 -0.000797768 0.013896396 -0.006831881 4 6 -0.003351814 -0.001150908 0.004607472 5 6 0.000666092 0.002687660 0.002248744 6 6 -0.005637417 -0.000520051 0.004171530 7 1 -0.000001040 0.000022785 -0.000950207 8 1 -0.000268264 -0.000249957 0.000537775 9 1 -0.000050580 -0.001528645 -0.001392419 10 1 -0.000199207 0.002119022 -0.001518491 11 1 0.000535145 0.000170633 0.000703077 12 1 0.001051336 0.000086813 0.000291506 13 1 -0.000537388 -0.000253173 0.000051004 14 1 -0.000705230 -0.000010888 0.000483434 15 6 0.001184056 -0.000442765 0.001597564 16 1 0.000104431 0.000166414 0.000103302 17 6 -0.000037465 0.001415506 0.000288183 18 1 -0.000286284 -0.000270460 0.000086370 19 3 0.012317069 -0.002524459 0.002285200 20 1 -0.000828905 0.000316453 0.000617764 ------------------------------------------------------------------- Cartesian Forces: Max 0.013896396 RMS 0.003399058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 28 Maximum DWI gradient std dev = 0.001409280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 4.28755 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001323 -1.258739 -0.483189 2 6 0 -0.034223 -1.464722 0.538106 3 6 0 -0.136263 1.523337 0.481322 4 6 0 1.412664 -1.129235 0.279631 5 6 0 1.284513 1.353091 0.032517 6 6 0 1.675754 0.051035 -0.661677 7 1 0 -1.488079 -2.163335 -0.878251 8 1 0 1.970304 1.521834 0.888036 9 1 0 -0.089254 -2.422121 1.056149 10 1 0 -0.209807 2.278382 1.272051 11 1 0 1.876345 -2.034030 -0.177363 12 1 0 1.466395 2.198311 -0.674596 13 1 0 2.742676 0.085275 -0.948535 14 1 0 1.102862 -0.073173 -1.601269 15 6 0 -1.504029 -0.056223 -0.913083 16 1 0 -2.202573 -0.007360 -1.737443 17 6 0 -1.263268 1.159126 -0.172510 18 1 0 -2.166481 1.771389 -0.030390 19 3 0 -1.453348 -0.330736 1.766930 20 1 0 1.949676 -0.968240 1.233919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421532 0.000000 3 C 3.068967 2.990340 0.000000 4 C 2.534955 1.507595 3.078310 0.000000 5 C 3.508940 3.151945 1.499672 2.497885 0.000000 6 C 2.985651 2.580895 2.599525 1.532421 1.526540 7 H 1.100590 2.146584 4.155406 3.290040 4.569685 8 H 4.294463 3.613876 2.145471 2.776560 1.109367 9 H 2.134218 1.089959 3.987390 2.128449 4.145756 10 H 4.027231 3.818420 1.095789 3.902456 2.150721 11 H 2.995927 2.118084 4.139966 1.114674 3.444838 12 H 4.251760 4.140085 2.088121 3.462079 1.116909 13 H 4.005053 3.510521 3.521478 2.179990 2.167039 14 H 2.661441 2.793975 2.901975 2.179226 2.176346 15 C 1.372431 2.500030 2.512003 3.328816 3.264398 16 H 2.140585 3.464645 3.396408 4.289187 4.140454 17 C 2.451776 2.983304 1.352880 3.549878 2.563366 18 H 3.277849 3.916902 2.108355 4.617359 3.476822 19 Li 2.475591 2.193136 2.612487 3.326212 3.652307 20 H 3.426550 2.160210 3.335492 1.106782 2.697108 6 7 8 9 10 6 C 0.000000 7 H 3.867839 0.000000 8 H 2.156761 5.353565 0.000000 9 H 3.490370 2.401163 4.452508 0.000000 10 H 3.500817 5.097708 2.339383 4.707003 0.000000 11 H 2.149952 3.439086 3.713230 2.352817 5.004970 12 H 2.157496 5.272034 1.775771 5.173385 2.570117 13 H 1.105342 4.791709 2.456268 4.280843 4.296263 14 H 1.107459 3.406540 3.081094 3.741734 3.938131 15 C 3.191509 2.107460 4.219631 3.387763 3.449667 16 H 4.025184 2.428362 5.161829 4.254568 4.272328 17 C 3.178836 3.404020 3.422324 3.963993 2.109330 18 H 4.256866 4.081807 4.244853 4.804265 2.404573 19 Li 3.979342 3.218168 3.990722 2.596123 2.932370 20 H 2.169617 4.208049 2.514067 2.510500 3.899407 11 12 13 14 15 11 H 0.000000 12 H 4.281122 0.000000 13 H 2.415923 2.483718 0.000000 14 H 2.543766 2.480023 1.772048 0.000000 15 C 3.984963 3.736739 4.249209 2.696251 0.000000 16 H 4.814438 4.410890 5.008637 3.308894 1.081628 17 C 4.478106 2.963621 4.219354 3.026298 1.443429 18 H 5.554030 3.714169 5.271223 4.069235 2.134984 19 Li 4.215251 4.569685 5.015319 4.236191 2.694512 20 H 1.770029 3.728677 2.549872 3.091364 4.167670 16 17 18 19 20 16 H 0.000000 17 C 2.166102 0.000000 18 H 2.465619 1.100390 0.000000 19 Li 3.598130 2.453008 2.856194 0.000000 20 H 5.195523 4.102041 5.103606 3.503011 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3145593 2.0574841 1.4724301 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.0027106039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000492 0.000153 -0.000236 Rot= 1.000000 0.000005 0.000196 0.000029 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670337979178E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.12D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.84D-03 Max=2.99D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.67D-04 Max=6.17D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=1.01D-04 Max=1.12D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.69D-05 Max=1.24D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.78D-06 Max=2.58D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.88D-07 Max=3.43D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 47 RMS=8.21D-08 Max=9.34D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 5 RMS=1.21D-08 Max=8.83D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.72D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734204 -0.002424030 -0.003798924 2 6 -0.002313939 -0.010925169 -0.003582441 3 6 -0.000766393 0.013219979 -0.006719591 4 6 -0.003297940 -0.001090542 0.004551314 5 6 0.000611783 0.002582933 0.002237473 6 6 -0.005481554 -0.000497603 0.004124073 7 1 0.000014154 0.000024157 -0.000934829 8 1 -0.000279538 -0.000239597 0.000532288 9 1 -0.000055060 -0.001443200 -0.001342199 10 1 -0.000190732 0.002015186 -0.001487144 11 1 0.000514106 0.000171647 0.000701324 12 1 0.001020068 0.000074991 0.000297328 13 1 -0.000525407 -0.000247052 0.000052300 14 1 -0.000687106 -0.000008481 0.000476976 15 6 0.001051877 -0.000425590 0.001590200 16 1 0.000087300 0.000162790 0.000108315 17 6 -0.000064195 0.001364443 0.000260860 18 1 -0.000264489 -0.000244162 0.000072845 19 3 0.012181298 -0.002377225 0.002252689 20 1 -0.000820032 0.000306526 0.000607147 ------------------------------------------------------------------- Cartesian Forces: Max 0.013219979 RMS 0.003295611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 28 Maximum DWI gradient std dev = 0.001428437 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 4.46620 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001975 -1.260887 -0.486618 2 6 0 -0.036284 -1.474379 0.534852 3 6 0 -0.136939 1.534994 0.475287 4 6 0 1.409704 -1.130183 0.283719 5 6 0 1.285042 1.355366 0.034537 6 6 0 1.670867 0.050593 -0.657966 7 1 0 -1.487910 -2.163148 -0.888261 8 1 0 1.967312 1.519309 0.893821 9 1 0 -0.089891 -2.437507 1.042088 10 1 0 -0.211846 2.299827 1.256482 11 1 0 1.881854 -2.032309 -0.169896 12 1 0 1.477250 2.199218 -0.671496 13 1 0 2.737113 0.082649 -0.947963 14 1 0 1.095552 -0.073257 -1.596184 15 6 0 -1.503137 -0.056599 -0.911650 16 1 0 -2.201724 -0.005628 -1.736248 17 6 0 -1.263347 1.160328 -0.172300 18 1 0 -2.169279 1.768919 -0.029661 19 3 0 -1.434604 -0.334298 1.770391 20 1 0 1.940948 -0.964959 1.240502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421809 0.000000 3 C 3.080665 3.011645 0.000000 4 C 2.535093 1.507455 3.087389 0.000000 5 C 3.513805 3.162859 1.499519 2.501116 0.000000 6 C 2.982184 2.581225 2.599206 1.532713 1.526713 7 H 1.100693 2.146362 4.166610 3.291917 4.573921 8 H 4.295552 3.620142 2.145528 2.775421 1.109387 9 H 2.133840 1.089852 4.013010 2.129086 4.158303 10 H 4.042448 3.846583 1.095831 3.916716 2.150775 11 H 3.001979 2.118304 4.149391 1.114686 3.445913 12 H 4.260641 4.152274 2.088519 3.464377 1.116921 13 H 3.999839 3.509247 3.520671 2.179453 2.166478 14 H 2.653530 2.790253 2.897671 2.179407 2.176262 15 C 1.371906 2.500825 2.514609 3.326580 3.265403 16 H 2.139310 3.464716 3.395252 4.288041 4.140715 17 C 2.455482 2.991226 1.352235 3.549591 2.564198 18 H 3.278891 3.922668 2.107154 4.616505 3.479581 19 Li 2.477868 2.186696 2.618298 3.306617 3.642064 20 H 3.425101 2.160301 3.339601 1.106776 2.696010 6 7 8 9 10 6 C 0.000000 7 H 3.864137 0.000000 8 H 2.157093 5.354892 0.000000 9 H 3.490143 2.399161 4.462114 0.000000 10 H 3.502681 5.113356 2.342960 4.743751 0.000000 11 H 2.149700 3.447967 3.708475 2.349653 5.018520 12 H 2.157373 5.279147 1.775571 5.185704 2.565203 13 H 1.105445 4.785184 2.459422 4.278252 4.297886 14 H 1.107509 3.397510 3.081616 3.735697 3.934275 15 C 3.185929 2.106734 4.217491 3.388669 3.452677 16 H 4.020300 2.425594 5.159802 4.253589 4.269798 17 C 3.174428 3.407128 3.420913 3.974438 2.108443 18 H 4.253720 4.081986 4.245764 4.813161 2.401577 19 Li 3.960936 3.227378 3.972061 2.600417 2.949213 20 H 2.169901 4.210030 2.508480 2.516361 3.910705 11 12 13 14 15 11 H 0.000000 12 H 4.280319 0.000000 13 H 2.410374 2.478620 0.000000 14 H 2.547637 2.482919 1.771785 0.000000 15 C 3.988959 3.745543 4.242692 2.687387 0.000000 16 H 4.820426 4.419264 5.002129 3.300942 1.081935 17 C 4.481655 2.973107 4.215060 3.018871 1.443970 18 H 5.557039 3.727504 5.268726 4.062847 2.134049 19 Li 4.200816 4.567320 4.996651 4.219438 2.697251 20 H 1.769731 3.725959 2.553573 3.091377 4.161562 16 17 18 19 20 16 H 0.000000 17 C 2.164702 0.000000 18 H 2.462216 1.100655 0.000000 19 Li 3.604583 2.457089 2.864168 0.000000 20 H 5.190673 4.096385 5.097193 3.474604 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3041562 2.0639436 1.4705451 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9445125836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000503 0.000155 -0.000231 Rot= 1.000000 0.000006 0.000200 0.000029 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654795683976E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.11D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.83D-03 Max=2.98D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.64D-04 Max=6.13D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.95D-05 Max=1.11D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.67D-05 Max=1.21D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.75D-06 Max=2.55D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.82D-07 Max=3.38D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 46 RMS=8.05D-08 Max=9.02D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.18D-08 Max=8.60D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=1.69D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706177 -0.002335491 -0.003764977 2 6 -0.002226772 -0.010443744 -0.003595379 3 6 -0.000740316 0.012552392 -0.006589057 4 6 -0.003234697 -0.001029604 0.004483013 5 6 0.000553072 0.002471370 0.002221783 6 6 -0.005309390 -0.000475059 0.004066771 7 1 0.000024787 0.000026358 -0.000914309 8 1 -0.000289761 -0.000229174 0.000525381 9 1 -0.000058125 -0.001361526 -0.001292477 10 1 -0.000182509 0.001912672 -0.001453058 11 1 0.000493455 0.000172354 0.000697812 12 1 0.000986691 0.000063259 0.000302159 13 1 -0.000511430 -0.000240018 0.000054752 14 1 -0.000665841 -0.000006295 0.000468643 15 6 0.000923030 -0.000405526 0.001576656 16 1 0.000070442 0.000158337 0.000112969 17 6 -0.000089662 0.001313294 0.000230786 18 1 -0.000244281 -0.000219379 0.000060132 19 3 0.012016889 -0.002220660 0.002213222 20 1 -0.000809405 0.000296439 0.000595179 ------------------------------------------------------------------- Cartesian Forces: Max 0.012552392 RMS 0.003190365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 28 Maximum DWI gradient std dev = 0.001450926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 4.64486 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002623 -1.263019 -0.490118 2 6 0 -0.038328 -1.483909 0.531482 3 6 0 -0.137614 1.546411 0.469186 4 6 0 1.406711 -1.131105 0.287870 5 6 0 1.285531 1.357607 0.036605 6 6 0 1.665988 0.050158 -0.654193 7 1 0 -1.487641 -2.162927 -0.898342 8 1 0 1.964117 1.516818 0.899712 9 1 0 -0.090575 -2.452498 1.028111 10 1 0 -0.213861 2.320840 1.240796 11 1 0 1.887319 -2.030529 -0.162236 12 1 0 1.488079 2.200027 -0.668248 13 1 0 2.731537 0.080020 -0.947339 14 1 0 1.088256 -0.073321 -1.591035 15 6 0 -1.502334 -0.056966 -0.910186 16 1 0 -2.201034 -0.003893 -1.734964 17 6 0 -1.263454 1.161522 -0.172113 18 1 0 -2.171947 1.766634 -0.029047 19 3 0 -1.415535 -0.337718 1.773897 20 1 0 1.932065 -0.961684 1.247161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422084 0.000000 3 C 3.092151 3.032586 0.000000 4 C 2.535263 1.507300 3.096273 0.000000 5 C 3.518631 3.173597 1.499372 2.504297 0.000000 6 C 2.978731 2.581449 2.598795 1.533000 1.526883 7 H 1.100783 2.146153 4.177546 3.293786 4.578075 8 H 4.296587 3.626256 2.145578 2.774265 1.109405 9 H 2.133474 1.089742 4.038055 2.129766 4.170570 10 H 4.057370 3.874281 1.095872 3.930680 2.150831 11 H 3.008046 2.118526 4.158551 1.114693 3.446904 12 H 4.269428 4.164211 2.088983 3.466587 1.116923 13 H 3.994591 3.507839 3.519783 2.178929 2.165942 14 H 2.645596 2.786400 2.893234 2.179588 2.176163 15 C 1.371398 2.501576 2.517130 3.324403 3.266439 16 H 2.138043 3.464754 3.394027 4.286990 4.141048 17 C 2.459178 2.999047 1.351635 3.549296 2.565022 18 H 3.280046 3.928429 2.106002 4.615639 3.482208 19 Li 2.480411 2.180378 2.623984 3.286763 3.631538 20 H 3.423643 2.160408 3.343554 1.106770 2.694913 6 7 8 9 10 6 C 0.000000 7 H 3.860405 0.000000 8 H 2.157450 5.356132 0.000000 9 H 3.489836 2.397262 4.471433 0.000000 10 H 3.504399 5.128605 2.346568 4.779665 0.000000 11 H 2.149481 3.456839 3.703687 2.346710 5.031686 12 H 2.157264 5.286135 1.775356 5.197671 2.560400 13 H 1.105541 4.778564 2.462705 4.275555 4.299370 14 H 1.107562 3.388439 3.082125 3.729619 3.930240 15 C 3.180452 2.106045 4.215307 3.389489 3.455553 16 H 4.015575 2.422869 5.157767 4.252563 4.267129 17 C 3.170041 3.410225 3.419394 3.984636 2.107599 18 H 4.250511 4.082328 4.246414 4.821905 2.398697 19 Li 3.942315 3.236889 3.952916 2.604613 2.965830 20 H 2.170200 4.211954 2.502942 2.522218 3.921735 11 12 13 14 15 11 H 0.000000 12 H 4.279375 0.000000 13 H 2.404893 2.473562 0.000000 14 H 2.551594 2.485862 1.771505 0.000000 15 C 3.993009 3.754348 4.236250 2.678616 0.000000 16 H 4.826526 4.427720 4.995763 3.293169 1.082247 17 C 4.485159 2.982545 4.210769 3.011432 1.444482 18 H 5.560020 3.740615 5.266126 4.056374 2.133144 19 Li 4.186055 4.564559 4.977734 4.202576 2.700121 20 H 1.769415 3.723216 2.557368 3.091368 4.155449 16 17 18 19 20 16 H 0.000000 17 C 2.163274 0.000000 18 H 2.458814 1.100903 0.000000 19 Li 3.611171 2.461260 2.872467 0.000000 20 H 5.185840 4.090682 5.090711 3.445752 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2940488 2.0703885 1.4687043 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8886607354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000514 0.000156 -0.000224 Rot= 1.000000 0.000006 0.000205 0.000030 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639742860338E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.09D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.82D-03 Max=2.97D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.60D-04 Max=6.08D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.83D-05 Max=1.10D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.65D-05 Max=1.19D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.72D-06 Max=2.52D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.78D-07 Max=3.33D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 45 RMS=7.90D-08 Max=8.72D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.16D-08 Max=8.37D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.99D-09 Max=1.66D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679960 -0.002241886 -0.003710151 2 6 -0.002132797 -0.009979334 -0.003607560 3 6 -0.000719018 0.011894667 -0.006441170 4 6 -0.003162396 -0.000969107 0.004403169 5 6 0.000490731 0.002354483 0.002202157 6 6 -0.005122648 -0.000452507 0.004000751 7 1 0.000031052 0.000029175 -0.000889019 8 1 -0.000298849 -0.000218652 0.000517132 9 1 -0.000059835 -0.001283514 -0.001243379 10 1 -0.000174554 0.001811720 -0.001416440 11 1 0.000473258 0.000172719 0.000692587 12 1 0.000951394 0.000051763 0.000305984 13 1 -0.000495610 -0.000232135 0.000058255 14 1 -0.000641801 -0.000004340 0.000458631 15 6 0.000797998 -0.000383117 0.001558131 16 1 0.000053844 0.000153076 0.000117363 17 6 -0.000114046 0.001262847 0.000197729 18 1 -0.000225504 -0.000195879 0.000047917 19 3 0.011825849 -0.002056110 0.002165951 20 1 -0.000797107 0.000286132 0.000581962 ------------------------------------------------------------------- Cartesian Forces: Max 0.011894667 RMS 0.003083545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 28 Maximum DWI gradient std dev = 0.001476697 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 4.82351 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003269 -1.265132 -0.493675 2 6 0 -0.040347 -1.493324 0.527985 3 6 0 -0.138294 1.557587 0.463027 4 6 0 1.403690 -1.132001 0.292081 5 6 0 1.285976 1.359809 0.038725 6 6 0 1.661129 0.049730 -0.650358 7 1 0 -1.487314 -2.162663 -0.908452 8 1 0 1.960716 1.514362 0.905705 9 1 0 -0.091295 -2.467119 1.014210 10 1 0 -0.215857 2.341423 1.225003 11 1 0 1.892744 -2.028687 -0.154384 12 1 0 1.498866 2.200736 -0.664853 13 1 0 2.725962 0.077397 -0.946648 14 1 0 1.081002 -0.073367 -1.585835 15 6 0 -1.501623 -0.057324 -0.908690 16 1 0 -2.200510 -0.002164 -1.733588 17 6 0 -1.263587 1.162709 -0.171952 18 1 0 -2.174493 1.764532 -0.028553 19 3 0 -1.396149 -0.340978 1.777437 20 1 0 1.923028 -0.958415 1.253892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422350 0.000000 3 C 3.103418 3.053175 0.000000 4 C 2.535466 1.507132 3.104967 0.000000 5 C 3.523409 3.184160 1.499231 2.507422 0.000000 6 C 2.975304 2.581575 2.598305 1.533282 1.527051 7 H 1.100864 2.145945 4.188207 3.295671 4.582149 8 H 4.297564 3.632231 2.145618 2.773094 1.109421 9 H 2.133117 1.089627 4.062545 2.130490 4.182562 10 H 4.071990 3.901528 1.095911 3.944356 2.150888 11 H 3.014138 2.118745 4.167455 1.114698 3.447806 12 H 4.278109 4.175897 2.089509 3.468705 1.116916 13 H 3.989328 3.506305 3.518823 2.178416 2.165433 14 H 2.637670 2.782433 2.888690 2.179771 2.176052 15 C 1.370910 2.502291 2.519566 3.322292 3.267502 16 H 2.136787 3.464762 3.392739 4.286038 4.141455 17 C 2.462860 3.006782 1.351078 3.548998 2.565834 18 H 3.281306 3.934202 2.104895 4.614770 3.484705 19 Li 2.483216 2.174220 2.629529 3.266664 3.620717 20 H 3.422175 2.160535 3.347355 1.106764 2.693814 6 7 8 9 10 6 C 0.000000 7 H 3.856681 0.000000 8 H 2.157830 5.357293 0.000000 9 H 3.489456 2.395453 4.480481 0.000000 10 H 3.505982 5.143445 2.350202 4.814771 0.000000 11 H 2.149291 3.465741 3.698865 2.343980 5.044478 12 H 2.157166 5.293001 1.775125 5.209293 2.555704 13 H 1.105632 4.771899 2.466107 4.272758 4.300718 14 H 1.107618 3.379386 3.082621 3.723515 3.926049 15 C 3.175090 2.105388 4.213077 3.390234 3.458298 16 H 4.011027 2.420176 5.155727 4.251492 4.264330 17 C 3.165685 3.413295 3.417768 3.994608 2.106796 18 H 4.247256 4.082806 4.246807 4.830522 2.395925 19 Li 3.923492 3.246667 3.933286 2.608761 2.982205 20 H 2.170511 4.213832 2.497455 2.528069 3.932505 11 12 13 14 15 11 H 0.000000 12 H 4.278286 0.000000 13 H 2.399485 2.468550 0.000000 14 H 2.555632 2.488847 1.771210 0.000000 15 C 3.997121 3.763140 4.229901 2.669969 0.000000 16 H 4.832743 4.436253 4.989562 3.285608 1.082563 17 C 4.488623 2.991922 4.206490 3.004005 1.444965 18 H 5.562981 3.753494 5.263438 4.049845 2.132265 19 Li 4.170984 4.561381 4.958576 4.185629 2.703121 20 H 1.769079 3.720448 2.561248 3.091338 4.149333 16 17 18 19 20 16 H 0.000000 17 C 2.161819 0.000000 18 H 2.455410 1.101138 0.000000 19 Li 3.617884 2.465515 2.881075 0.000000 20 H 5.181025 4.084938 5.084170 3.416469 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2842454 2.0768037 1.4669016 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8350175064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000526 0.000156 -0.000217 Rot= 1.000000 0.000006 0.000209 0.000030 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625188595426E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.08D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.82D-03 Max=2.97D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.57D-04 Max=6.03D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.71D-05 Max=1.08D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.62D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.69D-06 Max=2.48D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.73D-07 Max=3.28D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.76D-08 Max=8.44D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.13D-08 Max=8.16D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.63D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656467 -0.002144613 -0.003635476 2 6 -0.002032550 -0.009530848 -0.003618599 3 6 -0.000701963 0.011247660 -0.006276802 4 6 -0.003081455 -0.000909892 0.004312398 5 6 0.000425548 0.002233648 0.002179084 6 6 -0.004922981 -0.000429987 0.003927023 7 1 0.000033192 0.000032390 -0.000859337 8 1 -0.000306713 -0.000208013 0.000507618 9 1 -0.000060253 -0.001209015 -0.001194989 10 1 -0.000166877 0.001712500 -0.001377470 11 1 0.000453529 0.000172709 0.000685676 12 1 0.000914362 0.000040597 0.000308806 13 1 -0.000478119 -0.000223471 0.000062698 14 1 -0.000615347 -0.000002627 0.000447132 15 6 0.000677030 -0.000358889 0.001535707 16 1 0.000037479 0.000147031 0.000121596 17 6 -0.000137415 0.001213772 0.000161388 18 1 -0.000208016 -0.000173462 0.000035928 19 3 0.011610210 -0.001885025 0.002110042 20 1 -0.000783193 0.000275537 0.000567576 ------------------------------------------------------------------- Cartesian Forces: Max 0.011610210 RMS 0.002975366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 28 Maximum DWI gradient std dev = 0.001506287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.00216 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003917 -1.267223 -0.497275 2 6 0 -0.042335 -1.502638 0.524352 3 6 0 -0.138984 1.568524 0.456819 4 6 0 1.400644 -1.132870 0.296347 5 6 0 1.286369 1.361969 0.040895 6 6 0 1.656301 0.049309 -0.646463 7 1 0 -1.486972 -2.162349 -0.918549 8 1 0 1.957107 1.511945 0.911796 9 1 0 -0.092037 -2.481392 1.000373 10 1 0 -0.217835 2.361577 1.209113 11 1 0 1.898135 -2.026784 -0.146343 12 1 0 1.509593 2.201340 -0.661310 13 1 0 2.720404 0.074787 -0.945874 14 1 0 1.073814 -0.073395 -1.580591 15 6 0 -1.501005 -0.057669 -0.907165 16 1 0 -2.200162 -0.000450 -1.732113 17 6 0 -1.263749 1.163890 -0.171824 18 1 0 -2.176925 1.762614 -0.028184 19 3 0 -1.376453 -0.344058 1.781001 20 1 0 1.913842 -0.955155 1.260692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422597 0.000000 3 C 3.114461 3.073425 0.000000 4 C 2.535706 1.506952 3.113477 0.000000 5 C 3.528128 3.194551 1.499096 2.510485 0.000000 6 C 2.971914 2.581610 2.597748 1.533557 1.527216 7 H 1.100938 2.145730 4.198587 3.297594 4.586150 8 H 4.298478 3.638075 2.145647 2.771908 1.109437 9 H 2.132764 1.089507 4.086499 2.131258 4.194284 10 H 4.086304 3.928340 1.095945 3.957750 2.150949 11 H 3.020264 2.118959 4.176111 1.114699 3.448618 12 H 4.286673 4.187330 2.090090 3.470726 1.116900 13 H 3.984068 3.504649 3.517797 2.177915 2.164950 14 H 2.629784 2.778365 2.884063 2.179955 2.175929 15 C 1.370448 2.502977 2.521916 3.320251 3.268584 16 H 2.135542 3.464740 3.391395 4.285188 4.141937 17 C 2.466523 3.014446 1.350562 3.548702 2.566630 18 H 3.282668 3.940005 2.103830 4.613908 3.487075 19 Li 2.486274 2.168258 2.634911 3.246335 3.609587 20 H 3.420695 2.160685 3.351009 1.106759 2.692711 6 7 8 9 10 6 C 0.000000 7 H 3.853003 0.000000 8 H 2.158231 5.358384 0.000000 9 H 3.489011 2.393719 4.489273 0.000000 10 H 3.507440 5.157865 2.353857 4.849097 0.000000 11 H 2.149131 3.474713 3.694014 2.341455 5.056907 12 H 2.157077 5.299751 1.774880 5.220573 2.551111 13 H 1.105717 4.765243 2.469612 4.269866 4.301933 14 H 1.107675 3.370409 3.083100 3.717397 3.921721 15 C 3.169857 2.104758 4.210801 3.390918 3.460912 16 H 4.006672 2.417506 5.153686 4.250381 4.261409 17 C 3.161371 3.416327 3.416034 4.004376 2.106034 18 H 4.243973 4.083396 4.246953 4.839036 2.393260 19 Li 3.904474 3.256680 3.913168 2.612910 2.998318 20 H 2.170833 4.215678 2.492024 2.533913 3.943022 11 12 13 14 15 11 H 0.000000 12 H 4.277054 0.000000 13 H 2.394155 2.463588 0.000000 14 H 2.559747 2.491867 1.770899 0.000000 15 C 4.001302 3.771905 4.223664 2.661474 0.000000 16 H 4.839085 4.444860 4.983553 3.278292 1.082882 17 C 4.492055 3.001221 4.202234 2.996615 1.445414 18 H 5.565934 3.766131 5.260679 4.043291 2.131410 19 Li 4.155617 4.557762 4.939182 4.168617 2.706246 20 H 1.768724 3.717657 2.565202 3.091285 4.143219 16 17 18 19 20 16 H 0.000000 17 C 2.160337 0.000000 18 H 2.452001 1.101360 0.000000 19 Li 3.624711 2.469844 2.889977 0.000000 20 H 5.176231 4.079159 5.077582 3.386768 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2747564 2.0831729 1.4651304 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7834445828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000538 0.000156 -0.000209 Rot= 1.000000 0.000007 0.000213 0.000030 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611140894855E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.07D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.81D-03 Max=2.96D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.53D-04 Max=5.99D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.60D-05 Max=1.07D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.66D-06 Max=2.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.69D-07 Max=3.23D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.63D-08 Max=8.17D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.11D-08 Max=7.96D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=1.59D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636435 -0.002044920 -0.003542157 2 6 -0.001926645 -0.009096972 -0.003627780 3 6 -0.000688604 0.010612102 -0.006096837 4 6 -0.002992387 -0.000852659 0.004211303 5 6 0.000358324 0.002110068 0.002153057 6 6 -0.004711998 -0.000407544 0.003846502 7 1 0.000031495 0.000035805 -0.000825669 8 1 -0.000313273 -0.000197249 0.000496926 9 1 -0.000059452 -0.001137870 -0.001147353 10 1 -0.000159487 0.001615150 -0.001336294 11 1 0.000434246 0.000172286 0.000677089 12 1 0.000875785 0.000029885 0.000310624 13 1 -0.000459127 -0.000214098 0.000067956 14 1 -0.000586832 -0.000001152 0.000434334 15 6 0.000560224 -0.000333418 0.001510316 16 1 0.000021309 0.000140226 0.000125750 17 6 -0.000159764 0.001166664 0.000121462 18 1 -0.000191686 -0.000151961 0.000023944 19 3 0.011372000 -0.001708929 0.002044729 20 1 -0.000767692 0.000264588 0.000552097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372000 RMS 0.002866039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 28 Maximum DWI gradient std dev = 0.001539509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.18082 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004571 -1.269289 -0.500907 2 6 0 -0.044286 -1.511862 0.520574 3 6 0 -0.139687 1.579222 0.450571 4 6 0 1.397580 -1.133714 0.300665 5 6 0 1.286707 1.364081 0.043120 6 6 0 1.651514 0.048895 -0.642506 7 1 0 -1.486660 -2.161980 -0.928588 8 1 0 1.953289 1.509569 0.917982 9 1 0 -0.092791 -2.495338 0.986589 10 1 0 -0.219799 2.381306 1.193138 11 1 0 1.903499 -2.024820 -0.138115 12 1 0 1.520244 2.201839 -0.657618 13 1 0 2.714878 0.072198 -0.945002 14 1 0 1.066718 -0.073407 -1.575314 15 6 0 -1.500483 -0.058000 -0.905610 16 1 0 -2.200001 0.001241 -1.730530 17 6 0 -1.263940 1.165068 -0.171734 18 1 0 -2.179249 1.760883 -0.027951 19 3 0 -1.356452 -0.346937 1.784575 20 1 0 1.904508 -0.951908 1.267556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422818 0.000000 3 C 3.125275 3.093347 0.000000 4 C 2.535987 1.506763 3.121808 0.000000 5 C 3.532783 3.204770 1.498967 2.513484 0.000000 6 C 2.968577 2.581561 2.597137 1.533825 1.527377 7 H 1.101008 2.145499 4.208682 3.299581 4.590085 8 H 4.299329 3.643800 2.145664 2.770711 1.109451 9 H 2.132413 1.089380 4.109934 2.132069 4.205742 10 H 4.100305 3.954732 1.095976 3.970868 2.151011 11 H 3.026436 2.119166 4.184528 1.114698 3.449337 12 H 4.295111 4.198508 2.090720 3.472646 1.116876 13 H 3.978833 3.502877 3.516715 2.177426 2.164490 14 H 2.621969 2.774208 2.879376 2.180142 2.175798 15 C 1.370012 2.503642 2.524180 3.318287 3.269683 16 H 2.134308 3.464687 3.390003 4.284445 4.142499 17 C 2.470165 3.022052 1.350086 3.548415 2.567405 18 H 3.284127 3.945858 2.102807 4.613067 3.489320 19 Li 2.489574 2.162528 2.640108 3.225787 3.598130 20 H 3.419200 2.160863 3.354522 1.106755 2.691603 6 7 8 9 10 6 C 0.000000 7 H 3.849409 0.000000 8 H 2.158648 5.359416 0.000000 9 H 3.488506 2.392050 4.497825 0.000000 10 H 3.508781 5.171857 2.357530 4.882669 0.000000 11 H 2.148999 3.483796 3.689136 2.339129 5.068982 12 H 2.156996 5.306394 1.774622 5.231518 2.546617 13 H 1.105798 4.758649 2.473209 4.266883 4.303017 14 H 1.107734 3.361566 3.083561 3.711275 3.917278 15 C 3.164765 2.104151 4.208479 3.391553 3.463396 16 H 4.002529 2.414848 5.151649 4.249233 4.258374 17 C 3.157110 3.419309 3.414195 4.013960 2.105314 18 H 4.240675 4.084076 4.246859 4.847475 2.390696 19 Li 3.885263 3.266893 3.892555 2.617107 3.014149 20 H 2.171163 4.217504 2.486655 2.539749 3.953295 11 12 13 14 15 11 H 0.000000 12 H 4.275677 0.000000 13 H 2.388908 2.458681 0.000000 14 H 2.563934 2.494914 1.770573 0.000000 15 C 4.005561 3.780630 4.217555 2.653160 0.000000 16 H 4.845557 4.453538 4.977764 3.271256 1.083203 17 C 4.495462 3.010426 4.198012 2.989284 1.445828 18 H 5.568888 3.778515 5.257862 4.036738 2.130573 19 Li 4.139965 4.553675 4.919552 4.151557 2.709488 20 H 1.768347 3.714845 2.569222 3.091208 4.137110 16 17 18 19 20 16 H 0.000000 17 C 2.158830 0.000000 18 H 2.448581 1.101571 0.000000 19 Li 3.631635 2.474240 2.899163 0.000000 20 H 5.171461 4.073353 5.070961 3.356659 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2655951 2.0894787 1.4633842 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7338026723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000549 0.000155 -0.000200 Rot= 1.000000 0.000007 0.000217 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597606659820E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.05D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.80D-03 Max=2.95D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.50D-04 Max=5.94D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.50D-05 Max=1.06D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.59D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.64D-06 Max=2.42D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.65D-07 Max=3.19D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.51D-08 Max=7.92D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.09D-08 Max=7.78D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=1.56D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620368 -0.001943925 -0.003431510 2 6 -0.001815772 -0.008676260 -0.003634158 3 6 -0.000678376 0.009988659 -0.005902173 4 6 -0.002895750 -0.000797975 0.004100476 5 6 0.000289867 0.001984832 0.002124575 6 6 -0.004491296 -0.000385204 0.003760009 7 1 0.000026292 0.000039235 -0.000788426 8 1 -0.000318451 -0.000186365 0.000485140 9 1 -0.000057515 -0.001069913 -0.001100490 10 1 -0.000152390 0.001519770 -0.001293056 11 1 0.000415354 0.000171416 0.000666826 12 1 0.000835860 0.000019723 0.000311449 13 1 -0.000438796 -0.000204091 0.000073897 14 1 -0.000556604 0.000000094 0.000420413 15 6 0.000447533 -0.000307265 0.001482741 16 1 0.000005296 0.000132685 0.000129898 17 6 -0.000181032 0.001121987 0.000077656 18 1 -0.000176404 -0.000131234 0.000011782 19 3 0.011113199 -0.001529377 0.001969367 20 1 -0.000750648 0.000253208 0.000535583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011113199 RMS 0.002755776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 28 Maximum DWI gradient std dev = 0.001576744 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.35947 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005236 -1.271328 -0.504555 2 6 0 -0.046193 -1.521005 0.516641 3 6 0 -0.140409 1.589678 0.444292 4 6 0 1.394502 -1.134534 0.305030 5 6 0 1.286984 1.366141 0.045402 6 6 0 1.646780 0.048489 -0.638488 7 1 0 -1.486421 -2.161550 -0.938528 8 1 0 1.949262 1.507239 0.924259 9 1 0 -0.093543 -2.508980 0.972847 10 1 0 -0.221752 2.400610 1.177090 11 1 0 1.908840 -2.022794 -0.129704 12 1 0 1.530802 2.202233 -0.653776 13 1 0 2.709401 0.069638 -0.944013 14 1 0 1.059738 -0.073404 -1.570011 15 6 0 -1.500059 -0.058315 -0.904022 16 1 0 -2.200039 0.002898 -1.728832 17 6 0 -1.264162 1.166246 -0.171691 18 1 0 -2.181471 1.759342 -0.027868 19 3 0 -1.336150 -0.349597 1.788143 20 1 0 1.895032 -0.948679 1.274478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423005 0.000000 3 C 3.135855 3.112951 0.000000 4 C 2.536313 1.506566 3.129965 0.000000 5 C 3.537367 3.214816 1.498844 2.516415 0.000000 6 C 2.965307 2.581432 2.596482 1.534084 1.527536 7 H 1.101075 2.145243 4.218489 3.301653 4.593962 8 H 4.300116 3.649418 2.145668 2.769507 1.109465 9 H 2.132061 1.089247 4.132864 2.132922 4.216939 10 H 4.113989 3.980714 1.096002 3.983719 2.151076 11 H 3.032665 2.119365 4.192714 1.114694 3.449963 12 H 4.303415 4.209429 2.091393 3.474464 1.116846 13 H 3.973644 3.500993 3.515584 2.176948 2.164055 14 H 2.614256 2.769972 2.874650 2.180331 2.175658 15 C 1.369607 2.504291 2.526358 3.316405 3.270794 16 H 2.133087 3.464604 3.388571 4.283815 4.143147 17 C 2.473783 3.029615 1.349648 3.548147 2.568157 18 H 3.285684 3.951782 2.101821 4.612258 3.491440 19 Li 2.493102 2.157060 2.645094 3.205029 3.586326 20 H 3.417692 2.161071 3.357899 1.106753 2.690492 6 7 8 9 10 6 C 0.000000 7 H 3.845938 0.000000 8 H 2.159080 5.360401 0.000000 9 H 3.487947 2.390433 4.506154 0.000000 10 H 3.510016 5.185415 2.361216 4.915509 0.000000 11 H 2.148895 3.493029 3.684237 2.336993 5.080713 12 H 2.156918 5.312939 1.774350 5.242130 2.542218 13 H 1.105874 4.752173 2.476883 4.263815 4.303972 14 H 1.107796 3.352916 3.084002 3.705160 3.912739 15 C 3.159828 2.103561 4.206113 3.392150 3.465749 16 H 3.998618 2.412191 5.149625 4.248050 4.255235 17 C 3.152913 3.422230 3.412254 4.023382 2.104634 18 H 4.237379 4.084824 4.246534 4.855867 2.388230 19 Li 3.865861 3.277268 3.871442 2.621396 3.029671 20 H 2.171500 4.219321 2.481356 2.545575 3.963332 11 12 13 14 15 11 H 0.000000 12 H 4.274156 0.000000 13 H 2.383751 2.453832 0.000000 14 H 2.568186 2.497982 1.770233 0.000000 15 C 4.009905 3.789304 4.211595 2.645057 0.000000 16 H 4.852167 4.462286 4.972223 3.264535 1.083526 17 C 4.498853 3.019520 4.193833 2.982036 1.446204 18 H 5.571855 3.790631 5.255002 4.030210 2.129753 19 Li 4.124038 4.549090 4.899686 4.134460 2.712834 20 H 1.767948 3.712017 2.573300 3.091107 4.131012 16 17 18 19 20 16 H 0.000000 17 C 2.157298 0.000000 18 H 2.445142 1.101773 0.000000 19 Li 3.638636 2.478692 2.908623 0.000000 20 H 5.166718 4.067532 5.064322 3.326152 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2567786 2.0957009 1.4616560 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6859529656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000562 0.000153 -0.000191 Rot= 1.000000 0.000007 0.000221 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584591650034E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.04D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.79D-03 Max=2.94D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.47D-04 Max=5.90D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.39D-05 Max=1.05D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.57D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.61D-06 Max=2.38D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.61D-07 Max=3.16D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 45 RMS=7.40D-08 Max=7.69D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=7.60D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.53D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608573 -0.001842602 -0.003304948 2 6 -0.001700684 -0.008267270 -0.003636656 3 6 -0.000670751 0.009377946 -0.005693764 4 6 -0.002792166 -0.000746299 0.003980491 5 6 0.000221016 0.001858891 0.002094126 6 6 -0.004262445 -0.000362960 0.003668283 7 1 0.000017950 0.000042502 -0.000748045 8 1 -0.000322190 -0.000175381 0.000472356 9 1 -0.000054527 -0.001004953 -0.001054395 10 1 -0.000145577 0.001426455 -0.001247884 11 1 0.000396783 0.000170060 0.000654871 12 1 0.000794787 0.000010202 0.000311300 13 1 -0.000417305 -0.000193529 0.000080382 14 1 -0.000524999 0.000001128 0.000405543 15 6 0.000338835 -0.000280949 0.001453644 16 1 -0.000010596 0.000124434 0.000134101 17 6 -0.000201130 0.001080068 0.000029708 18 1 -0.000162060 -0.000111172 -0.000000696 19 3 0.010835691 -0.001347906 0.001883487 20 1 -0.000732058 0.000241334 0.000518094 ------------------------------------------------------------------- Cartesian Forces: Max 0.010835691 RMS 0.002644798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 28 Maximum DWI gradient std dev = 0.001618101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.53813 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005919 -1.273339 -0.508205 2 6 0 -0.048047 -1.530079 0.512543 3 6 0 -0.141154 1.599892 0.437992 4 6 0 1.391415 -1.135332 0.309438 5 6 0 1.287194 1.368146 0.047743 6 6 0 1.642109 0.048091 -0.634408 7 1 0 -1.486301 -2.161057 -0.948322 8 1 0 1.945027 1.504957 0.930625 9 1 0 -0.094280 -2.522335 0.959135 10 1 0 -0.223699 2.419489 1.160982 11 1 0 1.914163 -2.020708 -0.121114 12 1 0 1.541249 2.202520 -0.649782 13 1 0 2.703989 0.067116 -0.942893 14 1 0 1.052897 -0.073389 -1.564689 15 6 0 -1.499739 -0.058614 -0.902402 16 1 0 -2.200292 0.004509 -1.727005 17 6 0 -1.264415 1.167428 -0.171702 18 1 0 -2.183595 1.758000 -0.027952 19 3 0 -1.315548 -0.352018 1.791686 20 1 0 1.885419 -0.945476 1.281454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423151 0.000000 3 C 3.146198 3.132243 0.000000 4 C 2.536690 1.506363 3.137953 0.000000 5 C 3.541876 3.224688 1.498726 2.519275 0.000000 6 C 2.962119 2.581229 2.595796 1.534335 1.527691 7 H 1.101142 2.144956 4.228005 3.303834 4.597792 8 H 4.300842 3.654939 2.145659 2.768301 1.109478 9 H 2.131705 1.089107 4.155303 2.133816 4.227877 10 H 4.127351 4.006296 1.096023 3.996307 2.151144 11 H 3.038960 2.119553 4.200675 1.114689 3.450497 12 H 4.311577 4.220089 2.092102 3.476177 1.116810 13 H 3.968524 3.499004 3.514411 2.176480 2.163642 14 H 2.606676 2.765668 2.869906 2.180521 2.175513 15 C 1.369235 2.504932 2.528448 3.314611 3.271913 16 H 2.131876 3.464490 3.387109 4.283305 4.143887 17 C 2.477376 3.037150 1.349247 3.547905 2.568882 18 H 3.287336 3.957797 2.100872 4.611496 3.493436 19 Li 2.496838 2.151881 2.649838 3.184068 3.574152 20 H 3.416168 2.161314 3.361150 1.106752 2.689379 6 7 8 9 10 6 C 0.000000 7 H 3.842632 0.000000 8 H 2.159525 5.361354 0.000000 9 H 3.487336 2.388857 4.514274 0.000000 10 H 3.511152 5.198531 2.364911 4.947637 0.000000 11 H 2.148817 3.502446 3.679324 2.335039 5.092109 12 H 2.156843 5.319397 1.774067 5.252411 2.537909 13 H 1.105945 4.745873 2.480621 4.260666 4.304800 14 H 1.107859 3.344516 3.084423 3.699059 3.908122 15 C 3.155061 2.102986 4.203707 3.392721 3.467971 16 H 3.994961 2.409524 5.147622 4.246832 4.252002 17 C 3.148792 3.425081 3.410215 4.032661 2.103994 18 H 4.234098 4.085622 4.245988 4.864242 2.385859 19 Li 3.846264 3.287768 3.849822 2.625816 3.044860 20 H 2.171843 4.221141 2.476138 2.551388 3.973145 11 12 13 14 15 11 H 0.000000 12 H 4.272494 0.000000 13 H 2.378688 2.449046 0.000000 14 H 2.572497 2.501061 1.769880 0.000000 15 C 4.014342 3.797914 4.205802 2.637193 0.000000 16 H 4.858923 4.471107 4.966963 3.258167 1.083850 17 C 4.502235 3.028486 4.189707 2.974890 1.446541 18 H 5.574848 3.802464 5.252112 4.023733 2.128946 19 Li 4.107841 4.543976 4.879577 4.117331 2.716270 20 H 1.767526 3.709178 2.577425 3.090981 4.124929 16 17 18 19 20 16 H 0.000000 17 C 2.155740 0.000000 18 H 2.441678 1.101967 0.000000 19 Li 3.645692 2.483187 2.918350 0.000000 20 H 5.162009 4.061708 5.057687 3.295257 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2483293 2.1018158 1.4599390 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6397576049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000574 0.000151 -0.000180 Rot= 1.000000 0.000008 0.000224 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.572100442759E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.03D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.79D-03 Max=2.93D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.44D-04 Max=5.85D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.30D-05 Max=1.04D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.55D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.59D-06 Max=2.35D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.58D-07 Max=3.15D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 45 RMS=7.29D-08 Max=7.47D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.44D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=1.49D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000601178 -0.001741792 -0.003163981 2 6 -0.001582149 -0.007868587 -0.003634116 3 6 -0.000665189 0.008780562 -0.005472604 4 6 -0.002682277 -0.000698006 0.003851900 5 6 0.000152585 0.001733112 0.002062188 6 6 -0.004027008 -0.000340799 0.003571974 7 1 0.000006869 0.000045461 -0.000704957 8 1 -0.000324429 -0.000164333 0.000458680 9 1 -0.000050587 -0.000942815 -0.001009040 10 1 -0.000139053 0.001335289 -0.001200908 11 1 0.000378454 0.000168181 0.000641196 12 1 0.000752785 0.000001397 0.000310210 13 1 -0.000394827 -0.000182491 0.000087267 14 1 -0.000492347 0.000001976 0.000389887 15 6 0.000233950 -0.000255011 0.001423546 16 1 -0.000026397 0.000115505 0.000138400 17 6 -0.000219955 0.001041123 -0.000022570 18 1 -0.000148561 -0.000091693 -0.000013599 19 3 0.010541229 -0.001165981 0.001786841 20 1 -0.000711915 0.000228902 0.000499685 ------------------------------------------------------------------- Cartesian Forces: Max 0.010541229 RMS 0.002533330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 27 Maximum DWI gradient std dev = 0.001663601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.71678 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006626 -1.275321 -0.511843 2 6 0 -0.049843 -1.539089 0.508271 3 6 0 -0.141927 1.609862 0.431681 4 6 0 1.388324 -1.136110 0.313884 5 6 0 1.287334 1.370091 0.050150 6 6 0 1.637512 0.047701 -0.630264 7 1 0 -1.486346 -2.160499 -0.957927 8 1 0 1.940585 1.502730 0.937076 9 1 0 -0.094988 -2.535421 0.945443 10 1 0 -0.225643 2.437940 1.144828 11 1 0 1.919469 -2.018564 -0.112351 12 1 0 1.551566 2.202701 -0.645634 13 1 0 2.698657 0.064640 -0.941625 14 1 0 1.046218 -0.073362 -1.559356 15 6 0 -1.499525 -0.058896 -0.900746 16 1 0 -2.200777 0.006062 -1.725038 17 6 0 -1.264701 1.168618 -0.171777 18 1 0 -2.185624 1.756867 -0.028225 19 3 0 -1.294647 -0.354180 1.795179 20 1 0 1.875675 -0.942308 1.288479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423250 0.000000 3 C 3.156298 3.151228 0.000000 4 C 2.537122 1.506155 3.145776 0.000000 5 C 3.546307 3.234385 1.498614 2.522062 0.000000 6 C 2.959032 2.580955 2.595087 1.534574 1.527842 7 H 1.101210 2.144628 4.237228 3.306147 4.601586 8 H 4.301509 3.660374 2.145637 2.767099 1.109490 9 H 2.131342 1.088960 4.177262 2.134749 4.238559 10 H 4.140386 4.031485 1.096038 4.008640 2.151214 11 H 3.045330 2.119731 4.208420 1.114682 3.450940 12 H 4.319593 4.230485 2.092841 3.477785 1.116769 13 H 3.963500 3.496913 3.513204 2.176023 2.163251 14 H 2.599261 2.761302 2.865163 2.180711 2.175363 15 C 1.368899 2.505569 2.530452 3.312912 3.273040 16 H 2.130677 3.464344 3.385629 4.282921 4.144731 17 C 2.480944 3.044671 1.348881 3.547700 2.569577 18 H 3.289086 3.963927 2.099958 4.610799 3.495309 19 Li 2.500761 2.147016 2.654307 3.162907 3.561581 20 H 3.414632 2.161594 3.364281 1.106754 2.688269 6 7 8 9 10 6 C 0.000000 7 H 3.839531 0.000000 8 H 2.159981 5.362289 0.000000 9 H 3.486678 2.387313 4.522199 0.000000 10 H 3.512198 5.211199 2.368612 4.979070 0.000000 11 H 2.148764 3.512082 3.674406 2.333261 5.103179 12 H 2.156768 5.325782 1.773772 5.262363 2.533686 13 H 1.106012 4.739806 2.484411 4.257440 4.305505 14 H 1.107925 3.336427 3.084823 3.692980 3.903445 15 C 3.150479 2.102422 4.201264 3.393274 3.470063 16 H 3.991582 2.406836 5.145654 4.245580 4.248684 17 C 3.144757 3.427853 3.408085 4.041820 2.103394 18 H 4.230847 4.086452 4.245232 4.872630 2.383577 19 Li 3.826465 3.298352 3.827686 2.630407 3.059682 20 H 2.172190 4.222975 2.471014 2.557185 3.982744 11 12 13 14 15 11 H 0.000000 12 H 4.270694 0.000000 13 H 2.373725 2.444327 0.000000 14 H 2.576859 2.504142 1.769517 0.000000 15 C 4.018879 3.806450 4.200198 2.629598 0.000000 16 H 4.865830 4.480002 4.962018 3.252190 1.084174 17 C 4.505618 3.037306 4.185647 2.967867 1.446834 18 H 5.577880 3.813995 5.249204 4.017326 2.128150 19 Li 4.091379 4.538297 4.859216 4.100172 2.719775 20 H 1.767079 3.706335 2.581590 3.090830 4.118871 16 17 18 19 20 16 H 0.000000 17 C 2.154158 0.000000 18 H 2.438180 1.102155 0.000000 19 Li 3.652776 2.487715 2.928338 0.000000 20 H 5.157340 4.055898 5.051080 3.263982 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2402769 2.1077940 1.4582260 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5950794345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000587 0.000148 -0.000169 Rot= 1.000000 0.000008 0.000228 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560136392882E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.02D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.78D-03 Max=2.93D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.41D-04 Max=5.81D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.20D-05 Max=1.03D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.53D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.57D-06 Max=2.31D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.55D-07 Max=3.14D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.19D-08 Max=7.27D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=7.29D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.46D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598096 -0.001642239 -0.003010147 2 6 -0.001460951 -0.007478923 -0.003625405 3 6 -0.000661170 0.008197100 -0.005239748 4 6 -0.002566703 -0.000653398 0.003715225 5 6 0.000085380 0.001608262 0.002029238 6 6 -0.003786549 -0.000318688 0.003471653 7 1 -0.000006528 0.000047982 -0.000659601 8 1 -0.000325131 -0.000153274 0.000444219 9 1 -0.000045800 -0.000883320 -0.000964383 10 1 -0.000132813 0.001246354 -0.001152273 11 1 0.000360286 0.000165745 0.000625767 12 1 0.000710083 -0.000006625 0.000308220 13 1 -0.000371543 -0.000171055 0.000094404 14 1 -0.000458968 0.000002672 0.000373605 15 6 0.000132662 -0.000229924 0.001392853 16 1 -0.000042121 0.000105931 0.000142821 17 6 -0.000237400 0.001005227 -0.000079293 18 1 -0.000135819 -0.000072737 -0.000027002 19 3 0.010231389 -0.000984948 0.001679437 20 1 -0.000690206 0.000215857 0.000480408 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231389 RMS 0.002421606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 27 Maximum DWI gradient std dev = 0.001713593 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 5.89544 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007364 -1.277273 -0.515452 2 6 0 -0.051571 -1.548043 0.503818 3 6 0 -0.142732 1.619583 0.425373 4 6 0 1.385236 -1.136872 0.318363 5 6 0 1.287399 1.371973 0.052627 6 6 0 1.633000 0.047321 -0.626053 7 1 0 -1.486602 -2.159879 -0.967295 8 1 0 1.935939 1.500560 0.943612 9 1 0 -0.095654 -2.548252 0.931761 10 1 0 -0.227589 2.455961 1.128644 11 1 0 1.924761 -2.016365 -0.103424 12 1 0 1.561734 2.202779 -0.641330 13 1 0 2.693423 0.062219 -0.940192 14 1 0 1.039724 -0.073324 -1.554017 15 6 0 -1.499424 -0.059161 -0.899051 16 1 0 -2.201516 0.007541 -1.722915 17 6 0 -1.265020 1.169820 -0.171928 18 1 0 -2.187562 1.755953 -0.028712 19 3 0 -1.273446 -0.356062 1.798597 20 1 0 1.865810 -0.939187 1.295544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423295 0.000000 3 C 3.166152 3.169908 0.000000 4 C 2.537617 1.505945 3.153440 0.000000 5 C 3.550657 3.243903 1.498508 2.524775 0.000000 6 C 2.956063 2.580615 2.594365 1.534803 1.527989 7 H 1.101282 2.144255 4.246156 3.308612 4.605356 8 H 4.302123 3.665733 2.145602 2.765910 1.109501 9 H 2.130969 1.088805 4.198749 2.135717 4.248985 10 H 4.153088 4.056284 1.096047 4.020722 2.151286 11 H 3.051784 2.119895 4.215954 1.114674 3.451292 12 H 4.327456 4.240611 2.093604 3.479286 1.116725 13 H 3.958595 3.494725 3.511969 2.175576 2.162880 14 H 2.592042 2.756883 2.860440 2.180898 2.175208 15 C 1.368601 2.506210 2.532369 3.311317 3.274175 16 H 2.129486 3.464166 3.384141 4.282673 4.145691 17 C 2.484485 3.052191 1.348550 3.547545 2.570241 18 H 3.290934 3.970193 2.099076 4.610183 3.497058 19 Li 2.504846 2.142486 2.658465 3.141551 3.548584 20 H 3.413084 2.161917 3.367305 1.106758 2.687167 6 7 8 9 10 6 C 0.000000 7 H 3.836677 0.000000 8 H 2.160446 5.363223 0.000000 9 H 3.485975 2.385788 4.529943 0.000000 10 H 3.513162 5.223414 2.372316 5.009822 0.000000 11 H 2.148736 3.521969 3.669492 2.331649 5.113932 12 H 2.156690 5.332109 1.773466 5.271987 2.529543 13 H 1.106075 4.734033 2.488237 4.254141 4.306089 14 H 1.107993 3.328705 3.085200 3.686928 3.898722 15 C 3.146100 2.101865 4.198792 3.393820 3.472024 16 H 3.988508 2.404116 5.143734 4.244295 4.245296 17 C 3.140821 3.430540 3.405871 4.050877 2.102833 18 H 4.227640 4.087300 4.244279 4.881062 2.381382 19 Li 3.806451 3.308980 3.805022 2.635202 3.074106 20 H 2.172541 4.224831 2.465997 2.562961 3.992143 11 12 13 14 15 11 H 0.000000 12 H 4.268760 0.000000 13 H 2.368868 2.439680 0.000000 14 H 2.581263 2.507217 1.769145 0.000000 15 C 4.023520 3.814903 4.194806 2.622299 0.000000 16 H 4.872895 4.488980 4.957426 3.246645 1.084497 17 C 4.509010 3.045962 4.181661 2.960984 1.447083 18 H 5.580965 3.825203 5.246289 4.011008 2.127361 19 Li 4.074655 4.532015 4.838592 4.082978 2.723329 20 H 1.766607 3.703498 2.585783 3.090653 4.112845 16 17 18 19 20 16 H 0.000000 17 C 2.152551 0.000000 18 H 2.434638 1.102337 0.000000 19 Li 3.659859 2.492259 2.938584 0.000000 20 H 5.152721 4.050122 5.044528 3.232340 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2326608 2.1135978 1.4565095 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5517822890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000600 0.000145 -0.000156 Rot= 1.000000 0.000009 0.000231 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548701595110E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.01D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.78D-03 Max=2.92D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.39D-04 Max=5.78D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.12D-05 Max=1.02D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.52D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.55D-06 Max=2.28D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.52D-07 Max=3.14D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.10D-08 Max=7.08D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=7.15D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.43D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599074 -0.001544578 -0.002845023 2 6 -0.001337856 -0.007097153 -0.003609462 3 6 -0.000658205 0.007628152 -0.004996305 4 6 -0.002446041 -0.000612722 0.003570945 5 6 0.000020177 0.001485017 0.001995738 6 6 -0.003542625 -0.000296571 0.003367817 7 1 -0.000021810 0.000049963 -0.000612407 8 1 -0.000324275 -0.000142269 0.000429096 9 1 -0.000040276 -0.000826303 -0.000920371 10 1 -0.000126852 0.001159739 -0.001102134 11 1 0.000342206 0.000162714 0.000608542 12 1 0.000666933 -0.000013806 0.000305384 13 1 -0.000347637 -0.000159299 0.000101640 14 1 -0.000425174 0.000003256 0.000356844 15 6 0.000034767 -0.000206116 0.001361883 16 1 -0.000057772 0.000095753 0.000147380 17 6 -0.000253365 0.000972323 -0.000140493 18 1 -0.000123759 -0.000054267 -0.000040952 19 3 0.009907550 -0.000805987 0.001561565 20 1 -0.000666912 0.000202154 0.000460314 ------------------------------------------------------------------- Cartesian Forces: Max 0.009907550 RMS 0.002309868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 27 Maximum DWI gradient std dev = 0.001768140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.07409 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008143 -1.279197 -0.519018 2 6 0 -0.053223 -1.556945 0.499173 3 6 0 -0.143573 1.629053 0.419078 4 6 0 1.382157 -1.137620 0.322868 5 6 0 1.287385 1.373790 0.055181 6 6 0 1.628586 0.046951 -0.621774 7 1 0 -1.487113 -2.159197 -0.976380 8 1 0 1.931092 1.498452 0.950231 9 1 0 -0.096262 -2.560842 0.918079 10 1 0 -0.229541 2.473547 1.112448 11 1 0 1.930038 -2.014114 -0.094344 12 1 0 1.571735 2.202756 -0.636867 13 1 0 2.688304 0.059863 -0.938578 14 1 0 1.033436 -0.073275 -1.548676 15 6 0 -1.499442 -0.059409 -0.897314 16 1 0 -2.202531 0.008932 -1.720619 17 6 0 -1.265375 1.171041 -0.172168 18 1 0 -2.189409 1.755273 -0.029442 19 3 0 -1.251943 -0.357644 1.801910 20 1 0 1.855835 -0.936128 1.302643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423281 0.000000 3 C 3.175755 3.188284 0.000000 4 C 2.538179 1.505734 3.160947 0.000000 5 C 3.554925 3.253239 1.498406 2.527413 0.000000 6 C 2.953230 2.580210 2.593639 1.535019 1.528132 7 H 1.101359 2.143829 4.254790 3.311250 4.609116 8 H 4.302689 3.671023 2.145557 2.764740 1.109511 9 H 2.130584 1.088643 4.219770 2.136718 4.259155 10 H 4.165453 4.080694 1.096050 4.032560 2.151360 11 H 3.058327 2.120046 4.223284 1.114666 3.451558 12 H 4.335165 4.250462 2.094382 3.480681 1.116678 13 H 3.953838 3.492445 3.510714 2.175139 2.162529 14 H 2.585051 2.752416 2.855753 2.181081 2.175050 15 C 1.368344 2.506858 2.534200 3.309833 3.275318 16 H 2.128305 3.463953 3.382661 4.282570 4.146783 17 C 2.488000 3.059725 1.348253 3.547450 2.570871 18 H 3.292884 3.976621 2.098225 4.609668 3.498684 19 Li 2.509065 2.138311 2.662268 3.120002 3.535126 20 H 3.411528 2.162287 3.370233 1.106766 2.686078 6 7 8 9 10 6 C 0.000000 7 H 3.834111 0.000000 8 H 2.160918 5.364173 0.000000 9 H 3.485230 2.384273 4.537518 0.000000 10 H 3.514049 5.235170 2.376019 5.039903 0.000000 11 H 2.148730 3.532133 3.664595 2.330195 5.124376 12 H 2.156608 5.338394 1.773150 5.281282 2.525476 13 H 1.106135 4.728612 2.492089 4.250774 4.306553 14 H 1.108063 3.321410 3.085555 3.680909 3.893970 15 C 3.141941 2.101312 4.196298 3.394368 3.473854 16 H 3.985769 2.401354 5.141881 4.242974 4.241849 17 C 3.136994 3.433134 3.403583 4.059854 2.102311 18 H 4.224489 4.088152 4.243141 4.889571 2.379267 19 Li 3.786210 3.319607 3.781821 2.640234 3.088091 20 H 2.172894 4.226718 2.461105 2.568710 4.001357 11 12 13 14 15 11 H 0.000000 12 H 4.266697 0.000000 13 H 2.364123 2.435107 0.000000 14 H 2.585698 2.510275 1.768766 0.000000 15 C 4.028271 3.823264 4.189648 2.615328 0.000000 16 H 4.880124 4.498050 4.953226 3.241574 1.084820 17 C 4.512420 3.054435 4.177760 2.954257 1.447284 18 H 5.584115 3.836067 5.243380 4.004797 2.126577 19 Li 4.057669 4.525090 4.817690 4.065742 2.726905 20 H 1.766107 3.700676 2.589995 3.090450 4.106864 16 17 18 19 20 16 H 0.000000 17 C 2.150920 0.000000 18 H 2.431040 1.102514 0.000000 19 Li 3.666906 2.496806 2.949086 0.000000 20 H 5.148163 4.044401 5.038064 3.200343 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2255344 2.1191772 1.4547819 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5097300993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000614 0.000141 -0.000143 Rot= 1.000000 0.000009 0.000234 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.537796848042E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.01D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.92D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.36D-04 Max=5.74D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=9.03D-05 Max=1.01D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.50D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.53D-06 Max=2.24D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.50D-07 Max=3.13D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=7.01D-08 Max=6.90D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=7.02D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.40D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603743 -0.001449335 -0.002670216 2 6 -0.001213585 -0.006722363 -0.003585326 3 6 -0.000655841 0.007074332 -0.004743503 4 6 -0.002320852 -0.000576186 0.003419496 5 6 -0.000042268 0.001363971 0.001962155 6 6 -0.003296791 -0.000274375 0.003260890 7 1 -0.000038531 0.000051326 -0.000563801 8 1 -0.000321855 -0.000131400 0.000413439 9 1 -0.000034131 -0.000771610 -0.000876942 10 1 -0.000121167 0.001075539 -0.001050658 11 1 0.000324167 0.000159057 0.000589471 12 1 0.000623564 -0.000020113 0.000301781 13 1 -0.000323299 -0.000147296 0.000108817 14 1 -0.000391266 0.000003776 0.000339748 15 6 -0.000059892 -0.000184013 0.001330857 16 1 -0.000073331 0.000085012 0.000152077 17 6 -0.000267743 0.000942282 -0.000206066 18 1 -0.000112305 -0.000036271 -0.000055474 19 3 0.009570881 -0.000630091 0.001433795 20 1 -0.000642012 0.000187759 0.000439461 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570881 RMS 0.002198366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 27 Maximum DWI gradient std dev = 0.001827494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.25274 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008971 -1.281092 -0.522524 2 6 0 -0.054791 -1.565798 0.494331 3 6 0 -0.144455 1.638264 0.412810 4 6 0 1.379093 -1.138359 0.327392 5 6 0 1.287288 1.375536 0.057819 6 6 0 1.624280 0.046592 -0.617424 7 1 0 -1.487927 -2.158457 -0.985131 8 1 0 1.926050 1.496409 0.956934 9 1 0 -0.096799 -2.573202 0.904390 10 1 0 -0.231505 2.490693 1.096260 11 1 0 1.935300 -2.011815 -0.085126 12 1 0 1.581549 2.202634 -0.632239 13 1 0 2.683317 0.057583 -0.936766 14 1 0 1.027376 -0.073215 -1.543340 15 6 0 -1.499588 -0.059641 -0.895530 16 1 0 -2.203848 0.010217 -1.718129 17 6 0 -1.265766 1.172286 -0.172511 18 1 0 -2.191166 1.754844 -0.030448 19 3 0 -1.230139 -0.358902 1.805085 20 1 0 1.845766 -0.933148 1.309767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423204 0.000000 3 C 3.185103 3.206353 0.000000 4 C 2.538815 1.505523 3.168301 0.000000 5 C 3.559111 3.262387 1.498309 2.529974 0.000000 6 C 2.950552 2.579745 2.592919 1.535221 1.528271 7 H 1.101442 2.143346 4.263127 3.314079 4.612881 8 H 4.303215 3.676255 2.145503 2.763601 1.109520 9 H 2.130185 1.088474 4.240327 2.137747 4.269065 10 H 4.177473 4.104713 1.096046 4.044157 2.151433 11 H 3.064964 2.120180 4.230413 1.114658 3.451739 12 H 4.342716 4.260030 2.095168 3.481970 1.116630 13 H 3.949257 3.490077 3.509445 2.174712 2.162198 14 H 2.578321 2.747907 2.851118 2.181255 2.174889 15 C 1.368131 2.507521 2.535946 3.308471 3.276474 16 H 2.127131 3.463705 3.381204 4.282623 4.148026 17 C 2.491489 3.067286 1.347989 3.547431 2.571467 18 H 3.294941 3.983234 2.097402 4.609276 3.500186 19 Li 2.513387 2.134506 2.665673 3.098261 3.521172 20 H 3.409967 2.162707 3.373080 1.106777 2.685013 6 7 8 9 10 6 C 0.000000 7 H 3.831877 0.000000 8 H 2.161398 5.365157 0.000000 9 H 3.484445 2.382759 4.544933 0.000000 10 H 3.514866 5.246464 2.379718 5.069319 0.000000 11 H 2.148747 3.542597 3.659729 2.328889 5.134520 12 H 2.156517 5.344655 1.772824 5.290246 2.521478 13 H 1.106191 4.723605 2.495951 4.247344 4.306902 14 H 1.108137 3.314601 3.085888 3.674927 3.889202 15 C 3.138021 2.100761 4.193794 3.394926 3.475552 16 H 3.983396 2.398537 5.140116 4.241618 4.238359 17 C 3.133289 3.435631 3.401234 4.068769 2.101826 18 H 4.221409 4.088997 4.241837 4.898192 2.377229 19 Li 3.765725 3.330189 3.758068 2.645531 3.101596 20 H 2.173249 4.228646 2.456356 2.574426 4.010403 11 12 13 14 15 11 H 0.000000 12 H 4.264512 0.000000 13 H 2.359497 2.430612 0.000000 14 H 2.590151 2.513305 1.768383 0.000000 15 C 4.033137 3.831529 4.184750 2.608714 0.000000 16 H 4.887521 4.507225 4.949460 3.237024 1.085142 17 C 4.515856 3.062706 4.173955 2.947702 1.447436 18 H 5.587346 3.846562 5.240485 3.998707 2.125794 19 Li 4.040423 4.517478 4.796493 4.048449 2.730473 20 H 1.765578 3.697882 2.594214 3.090221 4.100944 16 17 18 19 20 16 H 0.000000 17 C 2.149264 0.000000 18 H 2.427375 1.102688 0.000000 19 Li 3.673881 2.501339 2.959845 0.000000 20 H 5.143682 4.038766 5.031729 3.168011 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2189698 2.1244649 1.4530353 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4687868137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000627 0.000136 -0.000128 Rot= 1.000000 0.000009 0.000237 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.527421615910E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.01D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.91D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.34D-04 Max=5.72D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.96D-05 Max=1.00D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.49D-05 Max=1.16D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.51D-06 Max=2.21D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.13D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=6.94D-08 Max=6.74D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.99D-09 Max=6.90D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611492 -0.001357022 -0.002487253 2 6 -0.001088863 -0.006353882 -0.003552291 3 6 -0.000653654 0.006536263 -0.004482551 4 6 -0.002191623 -0.000543953 0.003261275 5 6 -0.000101275 0.001245636 0.001928942 6 6 -0.003050599 -0.000252009 0.003151225 7 1 -0.000056271 0.000052012 -0.000514180 8 1 -0.000317894 -0.000120761 0.000397388 9 1 -0.000027485 -0.000719106 -0.000834036 10 1 -0.000115748 0.000993854 -0.000998047 11 1 0.000306126 0.000154743 0.000568511 12 1 0.000580250 -0.000025511 0.000297490 13 1 -0.000298719 -0.000135118 0.000115773 14 1 -0.000357537 0.000004286 0.000322449 15 6 -0.000151452 -0.000163860 0.001299969 16 1 -0.000088761 0.000073759 0.000156908 17 6 -0.000280462 0.000914792 -0.000275904 18 1 -0.000101396 -0.000018749 -0.000070566 19 3 0.009222344 -0.000458022 0.001296990 20 1 -0.000615490 0.000172648 0.000417906 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222344 RMS 0.002087361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 27 Maximum DWI gradient std dev = 0.001891894 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.43140 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009856 -1.282960 -0.525951 2 6 0 -0.056265 -1.574604 0.489284 3 6 0 -0.145382 1.647212 0.406585 4 6 0 1.376053 -1.139095 0.331928 5 6 0 1.287103 1.377209 0.060552 6 6 0 1.620095 0.046246 -0.613000 7 1 0 -1.489088 -2.157666 -0.993497 8 1 0 1.920817 1.494435 0.963723 9 1 0 -0.097249 -2.585342 0.890689 10 1 0 -0.233485 2.507392 1.080099 11 1 0 1.940542 -2.009476 -0.075789 12 1 0 1.591156 2.202420 -0.627440 13 1 0 2.678478 0.055388 -0.934740 14 1 0 1.021563 -0.073142 -1.538010 15 6 0 -1.499870 -0.059857 -0.893694 16 1 0 -2.205500 0.011375 -1.715425 17 6 0 -1.266194 1.173560 -0.172975 18 1 0 -2.192831 1.754686 -0.031771 19 3 0 -1.208032 -0.359812 1.808087 20 1 0 1.835621 -0.930269 1.316904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423058 0.000000 3 C 3.194189 3.224109 0.000000 4 C 2.539531 1.505313 3.175506 0.000000 5 C 3.563216 3.271339 1.498217 2.532458 0.000000 6 C 2.948051 2.579219 2.592210 1.535408 1.528404 7 H 1.101532 2.142798 4.271167 3.317119 4.616666 8 H 4.303707 3.681433 2.145442 2.762500 1.109528 9 H 2.129770 1.088299 4.260421 2.138800 4.278712 10 H 4.189142 4.128336 1.096035 4.055519 2.151506 11 H 3.071697 2.120298 4.237349 1.114650 3.451841 12 H 4.350107 4.269307 2.095956 3.483156 1.116581 13 H 3.944882 3.487627 3.508168 2.174293 2.161884 14 H 2.571884 2.743361 2.846547 2.181419 2.174726 15 C 1.367965 2.508203 2.537607 3.307240 3.277647 16 H 2.125962 3.463420 3.379789 4.282844 4.149442 17 C 2.494953 3.074886 1.347760 3.547502 2.572030 18 H 3.297110 3.990061 2.096605 4.609032 3.501564 19 Li 2.517779 2.131086 2.668629 3.076333 3.506683 20 H 3.408408 2.163182 3.375865 1.106791 2.683980 6 7 8 9 10 6 C 0.000000 7 H 3.830016 0.000000 8 H 2.161883 5.366191 0.000000 9 H 3.483619 2.381235 4.552198 0.000000 10 H 3.515620 5.257290 2.383410 5.098075 0.000000 11 H 2.148784 3.553381 3.654909 2.327723 5.144372 12 H 2.156416 5.350911 1.772489 5.298876 2.517542 13 H 1.106244 4.719075 2.499813 4.243855 4.307137 14 H 1.108214 3.308339 3.086199 3.668987 3.884430 15 C 3.134362 2.100209 4.191291 3.395503 3.477119 16 H 3.981423 2.395655 5.138462 4.240223 4.234843 17 C 3.129716 3.438023 3.398836 4.077641 2.101378 18 H 4.218411 4.089824 4.240382 4.906958 2.375259 19 Li 3.744977 3.340680 3.733749 2.651121 3.114573 20 H 2.173606 4.230620 2.451772 2.580099 4.019302 11 12 13 14 15 11 H 0.000000 12 H 4.262212 0.000000 13 H 2.354997 2.426200 0.000000 14 H 2.594610 2.516298 1.767999 0.000000 15 C 4.038121 3.839692 4.180139 2.602488 0.000000 16 H 4.895090 4.516523 4.946175 3.233041 1.085462 17 C 4.519328 3.070756 4.170256 2.941330 1.447535 18 H 5.590673 3.856662 5.237615 3.992748 2.125011 19 Li 4.022922 4.509133 4.774983 4.031085 2.734002 20 H 1.765018 3.695129 2.598428 3.089966 4.095102 16 17 18 19 20 16 H 0.000000 17 C 2.147584 0.000000 18 H 2.423630 1.102860 0.000000 19 Li 3.680741 2.505837 2.970860 0.000000 20 H 5.139296 4.033249 5.025568 3.135365 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2130648 2.1293690 1.4512614 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4288156861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000642 0.000130 -0.000112 Rot= 1.000000 0.000010 0.000239 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517573981558E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.18D-02 Max=9.01D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.91D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.32D-04 Max=5.69D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.88D-05 Max=9.93D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.48D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.50D-06 Max=2.18D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.45D-07 Max=3.12D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=6.87D-08 Max=6.59D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.88D-09 Max=6.80D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621683 -0.001268041 -0.002297663 2 6 -0.000964353 -0.005991279 -0.003509792 3 6 -0.000651285 0.006014576 -0.004214789 4 6 -0.002058792 -0.000516169 0.003096626 5 6 -0.000156232 0.001130438 0.001896571 6 6 -0.002805587 -0.000229369 0.003039105 7 1 -0.000074613 0.000051994 -0.000463927 8 1 -0.000312435 -0.000110458 0.000381087 9 1 -0.000020455 -0.000668677 -0.000791596 10 1 -0.000110589 0.000914795 -0.000944519 11 1 0.000288079 0.000149751 0.000545620 12 1 0.000537256 -0.000029982 0.000292617 13 1 -0.000274093 -0.000122826 0.000122348 14 1 -0.000324267 0.000004848 0.000305071 15 6 -0.000239947 -0.000145957 0.001269338 16 1 -0.000104007 0.000062044 0.000161859 17 6 -0.000291415 0.000889544 -0.000349716 18 1 -0.000090965 -0.000001718 -0.000086216 19 3 0.008862724 -0.000290328 0.001152260 20 1 -0.000587341 0.000156814 0.000395715 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862724 RMS 0.001977127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 27 Maximum DWI gradient std dev = 0.001961571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.61005 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010808 -1.284801 -0.529281 2 6 0 -0.057635 -1.583365 0.484025 3 6 0 -0.146358 1.655887 0.400418 4 6 0 1.373046 -1.139833 0.336466 5 6 0 1.286830 1.378805 0.063389 6 6 0 1.616043 0.045915 -0.608498 7 1 0 -1.490644 -2.156829 -1.001424 8 1 0 1.915401 1.492529 0.970601 9 1 0 -0.097596 -2.597268 0.876970 10 1 0 -0.235488 2.523633 1.063990 11 1 0 1.945762 -2.007104 -0.066359 12 1 0 1.600540 2.202116 -0.622462 13 1 0 2.673806 0.053292 -0.932486 14 1 0 1.016018 -0.073053 -1.532691 15 6 0 -1.500299 -0.060062 -0.891802 16 1 0 -2.207517 0.012384 -1.712481 17 6 0 -1.266661 1.174870 -0.173579 18 1 0 -2.194401 1.754819 -0.033455 19 3 0 -1.185626 -0.360345 1.810875 20 1 0 1.825424 -0.927518 1.324041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422839 0.000000 3 C 3.203008 3.241545 0.000000 4 C 2.540333 1.505105 3.182566 0.000000 5 C 3.567239 3.280087 1.498129 2.534865 0.000000 6 C 2.945747 2.578634 2.591521 1.535579 1.528532 7 H 1.101632 2.142180 4.278910 3.320384 4.620487 8 H 4.304173 3.686563 2.145378 2.761449 1.109535 9 H 2.129335 1.088119 4.280048 2.139871 4.288089 10 H 4.200453 4.151556 1.096017 4.066651 2.151577 11 H 3.078526 2.120395 4.244096 1.114644 3.451870 12 H 4.357340 4.278285 2.096736 3.484239 1.116533 13 H 3.940742 3.485099 3.506889 2.173882 2.161587 14 H 2.565772 2.738780 2.842053 2.181567 2.174559 15 C 1.367848 2.508911 2.539186 3.306154 3.278844 16 H 2.124797 3.463098 3.378435 4.283249 4.151058 17 C 2.498392 3.082539 1.347564 3.547682 2.572559 18 H 3.299397 3.997127 2.095832 4.608962 3.502818 19 Li 2.522204 2.128067 2.671078 3.054224 3.491617 20 H 3.406856 2.163717 3.378607 1.106810 2.682993 6 7 8 9 10 6 C 0.000000 7 H 3.828573 0.000000 8 H 2.162374 5.367293 0.000000 9 H 3.482756 2.379691 4.559316 0.000000 10 H 3.516314 5.267644 2.387094 5.126170 0.000000 11 H 2.148841 3.564498 3.650155 2.326687 5.153941 12 H 2.156302 5.357185 1.772146 5.307170 2.513661 13 H 1.106294 4.715085 2.503662 4.240314 4.307261 14 H 1.108295 3.302684 3.086488 3.663094 3.879665 15 C 3.130987 2.099653 4.188805 3.396107 3.478555 16 H 3.979889 2.392696 5.136946 4.238786 4.231319 17 C 3.126288 3.440307 3.396406 4.086489 2.100966 18 H 4.215508 4.090627 4.238797 4.915906 2.373353 19 Li 3.723944 3.351032 3.708850 2.657031 3.126968 20 H 2.173964 4.232647 2.447374 2.585720 4.028079 11 12 13 14 15 11 H 0.000000 12 H 4.259808 0.000000 13 H 2.350629 2.421872 0.000000 14 H 2.599059 2.519242 1.767617 0.000000 15 C 4.043225 3.847752 4.175842 2.596683 0.000000 16 H 4.902834 4.525966 4.943418 3.229675 1.085781 17 C 4.522843 3.078567 4.166673 2.935153 1.447579 18 H 5.594112 3.866339 5.234777 3.986931 2.124224 19 Li 4.005172 4.500006 4.753140 4.013628 2.737454 20 H 1.764426 3.692432 2.602625 3.089688 4.089361 16 17 18 19 20 16 H 0.000000 17 C 2.145880 0.000000 18 H 2.419789 1.103031 0.000000 19 Li 3.687442 2.510281 2.982131 0.000000 20 H 5.135027 4.027889 5.019634 3.102437 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2079505 2.1337658 1.4494515 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3896790707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000656 0.000124 -0.000094 Rot= 1.000000 0.000010 0.000241 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508250583620E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.02D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.91D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.30D-04 Max=5.67D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.82D-05 Max=9.86D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.47D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.48D-06 Max=2.14D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.45D-07 Max=3.12D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 44 RMS=6.80D-08 Max=6.56D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.78D-09 Max=6.70D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633646 -0.001182728 -0.002102996 2 6 -0.000840635 -0.005634372 -0.003457385 3 6 -0.000648400 0.005509946 -0.003941628 4 6 -0.001922747 -0.000492965 0.002925845 5 6 -0.000206598 0.001018725 0.001865513 6 6 -0.002563275 -0.000206333 0.002924759 7 1 -0.000093153 0.000051268 -0.000413406 8 1 -0.000305548 -0.000100607 0.000364689 9 1 -0.000013163 -0.000620226 -0.000749573 10 1 -0.000105688 0.000838487 -0.000890306 11 1 0.000270047 0.000144061 0.000520760 12 1 0.000494852 -0.000033519 0.000287281 13 1 -0.000249614 -0.000110474 0.000128375 14 1 -0.000291724 0.000005523 0.000287731 15 6 -0.000325329 -0.000130535 0.001239073 16 1 -0.000118997 0.000049931 0.000166915 17 6 -0.000300528 0.000866143 -0.000427146 18 1 -0.000080949 0.000014782 -0.000102389 19 3 0.008492678 -0.000127367 0.001000933 20 1 -0.000557581 0.000140262 0.000372956 ------------------------------------------------------------------- Cartesian Forces: Max 0.008492678 RMS 0.001867953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 27 Maximum DWI gradient std dev = 0.002036210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.78870 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011837 -1.286618 -0.532494 2 6 0 -0.058888 -1.592077 0.478549 3 6 0 -0.147389 1.664281 0.394328 4 6 0 1.370081 -1.140580 0.340993 5 6 0 1.286463 1.380320 0.066346 6 6 0 1.612136 0.045603 -0.603915 7 1 0 -1.492640 -2.155956 -1.008852 8 1 0 1.909808 1.490692 0.977575 9 1 0 -0.097824 -2.608985 0.863232 10 1 0 -0.237520 2.539406 1.047958 11 1 0 1.950952 -2.004708 -0.056866 12 1 0 1.609679 2.201732 -0.617291 13 1 0 2.669318 0.051307 -0.929990 14 1 0 1.010758 -0.072944 -1.527385 15 6 0 -1.500888 -0.060255 -0.889845 16 1 0 -2.209939 0.013219 -1.709269 17 6 0 -1.267168 1.176221 -0.174343 18 1 0 -2.195874 1.755269 -0.035551 19 3 0 -1.162923 -0.360471 1.813408 20 1 0 1.815204 -0.924923 1.331164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422542 0.000000 3 C 3.211554 3.258649 0.000000 4 C 2.541229 1.504900 3.189484 0.000000 5 C 3.571184 3.288620 1.498045 2.537195 0.000000 6 C 2.943662 2.577992 2.590857 1.535732 1.528654 7 H 1.101742 2.141487 4.286353 3.323890 4.624361 8 H 4.304622 3.691646 2.145313 2.760459 1.109540 9 H 2.128879 1.087934 4.299201 2.140955 4.297189 10 H 4.211396 4.174361 1.095993 4.077559 2.151644 11 H 3.085449 2.120469 4.250658 1.114639 3.451831 12 H 4.364416 4.286953 2.097502 3.485221 1.116488 13 H 3.936871 3.482499 3.505615 2.173479 2.161306 14 H 2.560021 2.734169 2.837646 2.181696 2.174389 15 C 1.367785 2.509650 2.540686 3.305227 3.280074 16 H 2.123635 3.462737 3.377165 4.283851 4.152903 17 C 2.501808 3.090256 1.347403 3.547989 2.573057 18 H 3.301813 4.004464 2.095081 4.609096 3.503947 19 Li 2.526624 2.125463 2.672960 3.031944 3.475927 20 H 3.405321 2.164317 3.381333 1.106834 2.682066 6 7 8 9 10 6 C 0.000000 7 H 3.827593 0.000000 8 H 2.162869 5.368480 0.000000 9 H 3.481855 2.378118 4.566291 0.000000 10 H 3.516955 5.277520 2.390768 5.153598 0.000000 11 H 2.148914 3.575959 3.645488 2.325771 5.163238 12 H 2.156172 5.363501 1.771793 5.315121 2.509826 13 H 1.106341 4.711701 2.507486 4.236729 4.307276 14 H 1.108380 3.297699 3.086757 3.657254 3.874915 15 C 3.127919 2.099093 4.186351 3.396747 3.479859 16 H 3.978833 2.389649 5.135598 4.237305 4.227808 17 C 3.123015 3.442476 3.393963 4.095328 2.100588 18 H 4.212711 4.091397 4.237104 4.925072 2.371500 19 Li 3.702607 3.361195 3.683353 2.663285 3.138721 20 H 2.174325 4.234732 2.443188 2.591274 4.036764 11 12 13 14 15 11 H 0.000000 12 H 4.257309 0.000000 13 H 2.346400 2.417631 0.000000 14 H 2.603480 2.522127 1.767241 0.000000 15 C 4.048450 3.855710 4.171891 2.591328 0.000000 16 H 4.910752 4.535580 4.941242 3.226979 1.086098 17 C 4.526412 3.086118 4.163214 2.929178 1.447564 18 H 5.597682 3.875563 5.231978 3.981258 2.123429 19 Li 3.987186 4.490045 4.730947 3.996055 2.740789 20 H 1.763800 3.689809 2.606790 3.089386 4.083748 16 17 18 19 20 16 H 0.000000 17 C 2.144152 0.000000 18 H 2.415837 1.103202 0.000000 19 Li 3.693933 2.514646 2.993658 0.000000 20 H 5.130900 4.022733 5.013989 3.069268 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2037933 2.1374968 1.4475965 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3512369009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000671 0.000116 -0.000075 Rot= 1.000000 0.000010 0.000242 0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.499446527311E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.03D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.91D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.29D-04 Max=5.66D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.75D-05 Max=9.80D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.46D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.47D-06 Max=2.11D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.45D-07 Max=3.12D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 43 RMS=6.75D-08 Max=6.56D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.71D-09 Max=6.62D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646548 -0.001101445 -0.001904639 2 6 -0.000718337 -0.005283219 -0.003394960 3 6 -0.000644729 0.005023086 -0.003664523 4 6 -0.001783845 -0.000474426 0.002749209 5 6 -0.000251934 0.000910761 0.001836248 6 6 -0.002325163 -0.000182778 0.002808354 7 1 -0.000111525 0.000049847 -0.000362948 8 1 -0.000297329 -0.000091337 0.000348356 9 1 -0.000005726 -0.000573683 -0.000707926 10 1 -0.000101034 0.000765054 -0.000835683 11 1 0.000252071 0.000137662 0.000493907 12 1 0.000453311 -0.000036131 0.000281621 13 1 -0.000225479 -0.000098112 0.000133693 14 1 -0.000260163 0.000006379 0.000270532 15 6 -0.000407470 -0.000117687 0.001209278 16 1 -0.000133630 0.000037486 0.000172057 17 6 -0.000307723 0.000844129 -0.000507782 18 1 -0.000071286 0.000030708 -0.000119043 19 3 0.008112776 0.000030694 0.000844538 20 1 -0.000526238 0.000123014 0.000349709 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112776 RMS 0.001760153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 27 Maximum DWI gradient std dev = 0.002116024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 6.96734 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012953 -1.288413 -0.535567 2 6 0 -0.060013 -1.600739 0.472848 3 6 0 -0.148478 1.672383 0.388334 4 6 0 1.367172 -1.141346 0.345496 5 6 0 1.286003 1.381748 0.069437 6 6 0 1.608387 0.045311 -0.599248 7 1 0 -1.495124 -2.155056 -1.015720 8 1 0 1.904046 1.488920 0.984653 9 1 0 -0.097916 -2.620495 0.849477 10 1 0 -0.239589 2.554700 1.032030 11 1 0 1.956107 -2.002301 -0.047350 12 1 0 1.618558 2.201273 -0.611914 13 1 0 2.665031 0.049449 -0.927238 14 1 0 1.005801 -0.072807 -1.522094 15 6 0 -1.501649 -0.060442 -0.887818 16 1 0 -2.212806 0.013852 -1.705760 17 6 0 -1.267715 1.177621 -0.175293 18 1 0 -2.197243 1.756063 -0.038118 19 3 0 -1.139933 -0.360152 1.815638 20 1 0 1.804997 -0.922521 1.338255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422162 0.000000 3 C 3.219818 3.275408 0.000000 4 C 2.542223 1.504698 3.196264 0.000000 5 C 3.575051 3.296927 1.497965 2.539449 0.000000 6 C 2.941820 2.577291 2.590223 1.535865 1.528769 7 H 1.101864 2.140712 4.293496 3.327650 4.628306 8 H 4.305059 3.696683 2.145253 2.759540 1.109542 9 H 2.128399 1.087745 4.317872 2.142046 4.306001 10 H 4.221964 4.196737 1.095961 4.088248 2.151705 11 H 3.092460 2.120518 4.257041 1.114636 3.451734 12 H 4.371337 4.295300 2.098246 3.486105 1.116446 13 H 3.933300 3.479831 3.504351 2.173082 2.161041 14 H 2.554663 2.729529 2.833334 2.181801 2.174216 15 C 1.367778 2.510426 2.542109 3.304474 3.281349 16 H 2.122474 3.462334 3.376004 4.284668 4.155012 17 C 2.505200 3.098050 1.347277 3.548445 2.573526 18 H 3.304366 4.012101 2.094349 4.609467 3.504950 19 Li 2.530999 2.123291 2.674206 3.009511 3.459566 20 H 3.403811 2.164987 3.384072 1.106863 2.681214 6 7 8 9 10 6 C 0.000000 7 H 3.827120 0.000000 8 H 2.163369 5.369768 0.000000 9 H 3.480919 2.376506 4.573119 0.000000 10 H 3.517545 5.286913 2.394431 5.180352 0.000000 11 H 2.149004 3.587766 3.640929 2.324966 5.172272 12 H 2.156023 5.369886 1.771433 5.322724 2.506028 13 H 1.106386 4.708987 2.511275 4.233107 4.307184 14 H 1.108470 3.293448 3.087007 3.651473 3.870186 15 C 3.125185 2.098525 4.183949 3.397430 3.481032 16 H 3.978301 2.386501 5.134454 4.235774 4.224333 17 C 3.119908 3.444527 3.391526 4.104177 2.100243 18 H 4.210031 4.092130 4.235326 4.934497 2.369693 19 Li 3.680943 3.371117 3.657241 2.669910 3.149766 20 H 2.174689 4.236878 2.439240 2.596748 4.045389 11 12 13 14 15 11 H 0.000000 12 H 4.254727 0.000000 13 H 2.342319 2.413478 0.000000 14 H 2.607853 2.524943 1.766874 0.000000 15 C 4.053798 3.863570 4.168315 2.586458 0.000000 16 H 4.918845 4.545400 4.939702 3.225008 1.086413 17 C 4.530044 3.093392 4.159889 2.923408 1.447486 18 H 5.601401 3.884300 5.229222 3.975731 2.122624 19 Li 3.968984 4.479194 4.708385 3.978341 2.743963 20 H 1.763139 3.687276 2.610908 3.089065 4.078294 16 17 18 19 20 16 H 0.000000 17 C 2.142401 0.000000 18 H 2.411757 1.103374 0.000000 19 Li 3.700159 2.518905 3.005441 0.000000 20 H 5.126945 4.017833 5.008706 3.035913 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2007823 2.1403822 1.4456867 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3133480343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000686 0.000107 -0.000055 Rot= 1.000000 0.000011 0.000243 0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491155299851E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.07D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.77D-03 Max=2.91D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.28D-04 Max=5.65D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.70D-05 Max=9.74D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.45D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.46D-06 Max=2.08D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.45D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 42 RMS=6.72D-08 Max=6.56D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.64D-09 Max=6.55D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659604 -0.001024486 -0.001703980 2 6 -0.000598023 -0.004938108 -0.003322535 3 6 -0.000640060 0.004554746 -0.003385026 4 6 -0.001642428 -0.000460623 0.002566977 5 6 -0.000291909 0.000806743 0.001809275 6 6 -0.002092726 -0.000158573 0.002690020 7 1 -0.000129385 0.000047768 -0.000312857 8 1 -0.000287906 -0.000082786 0.000332256 9 1 0.000001741 -0.000529003 -0.000666630 10 1 -0.000096623 0.000694634 -0.000780943 11 1 0.000234227 0.000130554 0.000465055 12 1 0.000412906 -0.000037839 0.000275794 13 1 -0.000201883 -0.000085786 0.000138148 14 1 -0.000229821 0.000007486 0.000253570 15 6 -0.000486132 -0.000107500 0.001180057 16 1 -0.000147791 0.000024786 0.000177270 17 6 -0.000312900 0.000823055 -0.000591126 18 1 -0.000061911 0.000045999 -0.000136122 19 3 0.007723599 0.000183820 0.000684739 20 1 -0.000493372 0.000105113 0.000326059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723599 RMS 0.001654075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.002200883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 7.14599 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014165 -1.290190 -0.538476 2 6 0 -0.060995 -1.609346 0.466920 3 6 0 -0.149631 1.680180 0.382458 4 6 0 1.364333 -1.142141 0.349955 5 6 0 1.285445 1.383085 0.072682 6 6 0 1.604810 0.045046 -0.594495 7 1 0 -1.498143 -2.154142 -1.021957 8 1 0 1.898123 1.487208 0.991848 9 1 0 -0.097855 -2.631798 0.835710 10 1 0 -0.241703 2.569501 1.016235 11 1 0 1.961218 -1.999897 -0.037860 12 1 0 1.627159 2.200749 -0.606309 13 1 0 2.660962 0.047736 -0.924222 14 1 0 1.001163 -0.072633 -1.516819 15 6 0 -1.502598 -0.060626 -0.885711 16 1 0 -2.216163 0.014251 -1.701917 17 6 0 -1.268303 1.179075 -0.176456 18 1 0 -2.198499 1.757233 -0.041222 19 3 0 -1.116671 -0.359346 1.817516 20 1 0 1.794846 -0.920353 1.345290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421693 0.000000 3 C 3.227791 3.291803 0.000000 4 C 2.543321 1.504501 3.202911 0.000000 5 C 3.578843 3.304991 1.497888 2.541628 0.000000 6 C 2.940242 2.576532 2.589626 1.535978 1.528878 7 H 1.101999 2.139848 4.300336 3.331675 4.632340 8 H 4.305491 3.701667 2.145202 2.758701 1.109542 9 H 2.127892 1.087554 4.336044 2.143135 4.314512 10 H 4.232144 4.218668 1.095921 4.098728 2.151757 11 H 3.099549 2.120537 4.263251 1.114637 3.451587 12 H 4.378110 4.303313 2.098960 3.486894 1.116410 13 H 3.930064 3.477103 3.503101 2.172690 2.160791 14 H 2.549735 2.724864 2.829122 2.181877 2.174038 15 C 1.367833 2.511246 2.543458 3.303913 3.282682 16 H 2.121311 3.461888 3.374981 4.285718 4.157423 17 C 2.508569 3.105932 1.347189 3.549074 2.573969 18 H 3.307067 4.020072 2.093634 4.610115 3.505828 19 Li 2.535286 2.121571 2.674738 2.986953 3.442481 20 H 3.402337 2.165731 3.386858 1.106897 2.680456 6 7 8 9 10 6 C 0.000000 7 H 3.827201 0.000000 8 H 2.163874 5.371170 0.000000 9 H 3.479949 2.374845 4.579794 0.000000 10 H 3.518087 5.295817 2.398084 5.206419 0.000000 11 H 2.149106 3.599919 3.636506 2.324264 5.181059 12 H 2.155852 5.376370 1.771064 5.329972 2.502253 13 H 1.106428 4.707013 2.515021 4.229460 4.306987 14 H 1.108566 3.290001 3.087240 3.645759 3.865482 15 C 3.122813 2.097949 4.181617 3.398164 3.482072 16 H 3.978337 2.383239 5.133549 4.234189 4.220918 17 C 3.116979 3.446453 3.389119 4.113051 2.099930 18 H 4.207476 4.092822 4.233492 4.944220 2.367921 19 Li 3.658933 3.380743 3.630492 2.676933 3.160026 20 H 2.175057 4.239088 2.435556 2.602121 4.053996 11 12 13 14 15 11 H 0.000000 12 H 4.252076 0.000000 13 H 2.338392 2.409415 0.000000 14 H 2.612158 2.527679 1.766519 0.000000 15 C 4.059266 3.871339 4.165148 2.582104 0.000000 16 H 4.927107 4.555464 4.938854 3.223817 1.086727 17 C 4.533748 3.100369 4.156706 2.917845 1.447341 18 H 5.605290 3.892517 5.226512 3.970344 2.121804 19 Li 3.950598 4.467395 4.685441 3.960457 2.746927 20 H 1.762441 3.684852 2.614964 3.088726 4.073037 16 17 18 19 20 16 H 0.000000 17 C 2.140628 0.000000 18 H 2.407531 1.103549 0.000000 19 Li 3.706058 2.523025 3.017476 0.000000 20 H 5.123197 4.013252 5.003867 3.002442 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1990838 2.1422654 1.4437119 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2758697592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000700 0.000096 -0.000033 Rot= 1.000000 0.000011 0.000243 0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483368446401E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.14D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.78D-03 Max=2.92D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.27D-04 Max=5.65D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.65D-05 Max=9.69D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.44D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.44D-06 Max=2.07D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.46D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 43 RMS=6.73D-08 Max=6.56D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.60D-09 Max=6.49D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672019 -0.000952163 -0.001502303 2 6 -0.000480264 -0.004599567 -0.003240382 3 6 -0.000634245 0.004105735 -0.003104750 4 6 -0.001498854 -0.000451560 0.002379435 5 6 -0.000326302 0.000706788 0.001785112 6 6 -0.001867409 -0.000133600 0.002569858 7 1 -0.000146428 0.000045091 -0.000263403 8 1 -0.000277428 -0.000075100 0.000316565 9 1 0.000009131 -0.000486169 -0.000625676 10 1 -0.000092446 0.000627371 -0.000726414 11 1 0.000216609 0.000122748 0.000434222 12 1 0.000373901 -0.000038676 0.000269975 13 1 -0.000179014 -0.000073535 0.000141593 14 1 -0.000200921 0.000008911 0.000236930 15 6 -0.000560983 -0.000099939 0.001151528 16 1 -0.000161342 0.000011910 0.000182540 17 6 -0.000315971 0.000802463 -0.000676656 18 1 -0.000052751 0.000060590 -0.000153578 19 3 0.007325812 0.000332086 0.000523305 20 1 -0.000459077 0.000086618 0.000302101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325812 RMS 0.001550108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.002290712 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 7.32463 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015482 -1.291952 -0.541194 2 6 0 -0.061820 -1.617891 0.460758 3 6 0 -0.150852 1.687657 0.376723 4 6 0 1.361582 -1.142977 0.354350 5 6 0 1.284790 1.384323 0.076102 6 6 0 1.601418 0.044811 -0.589653 7 1 0 -1.501746 -2.153228 -1.027487 8 1 0 1.892047 1.485543 0.999177 9 1 0 -0.097622 -2.642890 0.821941 10 1 0 -0.243869 2.583793 1.000606 11 1 0 1.966276 -1.997512 -0.028458 12 1 0 1.635466 2.200170 -0.600450 13 1 0 2.657128 0.046187 -0.920934 14 1 0 0.996860 -0.072408 -1.511562 15 6 0 -1.503752 -0.060812 -0.883516 16 1 0 -2.220058 0.014380 -1.697703 17 6 0 -1.268931 1.180590 -0.177862 18 1 0 -2.199633 1.758812 -0.044940 19 3 0 -1.093161 -0.358003 1.818989 20 1 0 1.784802 -0.918468 1.352244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421132 0.000000 3 C 3.235464 3.307814 0.000000 4 C 2.544529 1.504307 3.209430 0.000000 5 C 3.582563 3.312795 1.497816 2.543730 0.000000 6 C 2.938954 2.575714 2.589068 1.536068 1.528979 7 H 1.102148 2.138889 4.306869 3.335976 4.636482 8 H 4.305921 3.706588 2.145166 2.757954 1.109538 9 H 2.127355 1.087363 4.353699 2.144215 4.322706 10 H 4.241925 4.240133 1.095875 4.109006 2.151798 11 H 3.106702 2.120523 4.269294 1.114642 3.451400 12 H 4.384741 4.310978 2.099635 3.487591 1.116379 13 H 3.927198 3.474321 3.501869 2.172303 2.160556 14 H 2.545275 2.720178 2.825012 2.181919 2.173856 15 C 1.367953 2.512117 2.544736 3.303563 3.284090 16 H 2.120147 3.461395 3.374124 4.287021 4.160179 17 C 2.511914 3.113913 1.347139 3.549904 2.574393 18 H 3.309931 4.028412 2.092932 4.611080 3.506579 19 Li 2.539440 2.120324 2.674472 2.964307 3.424618 20 H 3.400910 2.166553 3.389733 1.106938 2.679814 6 7 8 9 10 6 C 0.000000 7 H 3.827885 0.000000 8 H 2.164384 5.372696 0.000000 9 H 3.478947 2.373124 4.586301 0.000000 10 H 3.518584 5.304223 2.401727 5.231780 0.000000 11 H 2.149220 3.612408 3.632246 2.323654 5.189611 12 H 2.155655 5.382986 1.770687 5.336856 2.498489 13 H 1.106469 4.705849 2.518714 4.225802 4.306686 14 H 1.108669 3.287426 3.087457 3.640125 3.860803 15 C 3.120831 2.097364 4.179378 3.398957 3.482980 16 H 3.978992 2.379850 5.132923 4.232544 4.217591 17 C 3.114237 3.448247 3.386769 4.121963 2.099647 18 H 4.205056 4.093471 4.231631 4.954283 2.366172 19 Li 3.636560 3.390015 3.603085 2.684383 3.169417 20 H 2.175432 4.241362 2.432165 2.607369 4.062633 11 12 13 14 15 11 H 0.000000 12 H 4.249370 0.000000 13 H 2.334630 2.405441 0.000000 14 H 2.616370 2.530328 1.766182 0.000000 15 C 4.064852 3.879027 4.162423 2.578300 0.000000 16 H 4.935533 4.565820 4.938758 3.223467 1.087038 17 C 4.537535 3.107032 4.153669 2.912485 1.447124 18 H 5.609371 3.900175 5.223847 3.965087 2.120965 19 Li 3.932074 4.454586 4.662104 3.942375 2.749625 20 H 1.761705 3.682557 2.618941 3.088375 4.068019 16 17 18 19 20 16 H 0.000000 17 C 2.138833 0.000000 18 H 2.403141 1.103727 0.000000 19 Li 3.711561 2.526970 3.029755 0.000000 20 H 5.119697 4.009060 4.999568 2.968947 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1987674 2.1430872 1.4416619 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2386603059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000715 0.000084 -0.000010 Rot= 1.000000 0.000010 0.000243 0.000028 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476075451546E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.22D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.78D-03 Max=2.93D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.26D-04 Max=5.65D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.60D-05 Max=9.64D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.44D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.43D-06 Max=2.08D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.46D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 42 RMS=6.74D-08 Max=6.57D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.57D-09 Max=6.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683090 -0.000884738 -0.001300877 2 6 -0.000365620 -0.004268344 -0.003148908 3 6 -0.000627186 0.003676934 -0.002825441 4 6 -0.001353542 -0.000447212 0.002186913 5 6 -0.000355030 0.000610938 0.001764290 6 6 -0.001650623 -0.000107739 0.002447971 7 1 -0.000162376 0.000041890 -0.000214839 8 1 -0.000266084 -0.000068425 0.000301456 9 1 0.000016341 -0.000445186 -0.000585087 10 1 -0.000088498 0.000563417 -0.000672440 11 1 0.000199338 0.000114268 0.000401460 12 1 0.000336565 -0.000038684 0.000264358 13 1 -0.000157059 -0.000061389 0.000143896 14 1 -0.000173664 0.000010727 0.000220686 15 6 -0.000631603 -0.000094964 0.001123832 16 1 -0.000174129 -0.000001044 0.000187860 17 6 -0.000316815 0.000781954 -0.000763797 18 1 -0.000043728 0.000074395 -0.000171339 19 3 0.006920299 0.000475589 0.000362064 20 1 -0.000423497 0.000067613 0.000277942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006920299 RMS 0.001448704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.002385109 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 7.50327 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016915 -1.293704 -0.543689 2 6 0 -0.062469 -1.626367 0.454361 3 6 0 -0.152147 1.694796 0.371158 4 6 0 1.358940 -1.143867 0.358653 5 6 0 1.284036 1.385456 0.079724 6 6 0 1.598224 0.044615 -0.584724 7 1 0 -1.505983 -2.152329 -1.032226 8 1 0 1.885828 1.483910 1.006661 9 1 0 -0.097200 -2.653764 0.808188 10 1 0 -0.246099 2.597557 0.985176 11 1 0 1.971273 -1.995167 -0.019218 12 1 0 1.643464 2.199549 -0.594304 13 1 0 2.653546 0.044826 -0.917371 14 1 0 0.992903 -0.072117 -1.506326 15 6 0 -1.505127 -0.061006 -0.881222 16 1 0 -2.224544 0.014200 -1.693074 17 6 0 -1.269600 1.182172 -0.179547 18 1 0 -2.200629 1.760840 -0.049359 19 3 0 -1.069437 -0.356066 1.820000 20 1 0 1.774930 -0.916923 1.359085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420470 0.000000 3 C 3.242823 3.323415 0.000000 4 C 2.545851 1.504118 3.215828 0.000000 5 C 3.586211 3.320316 1.497747 2.545758 0.000000 6 C 2.937981 2.574835 2.588553 1.536133 1.529071 7 H 1.102313 2.137828 4.313089 3.340557 4.640750 8 H 4.306348 3.711430 2.145152 2.757306 1.109531 9 H 2.126784 1.087173 4.370811 2.145278 4.330562 10 H 4.251293 4.261105 1.095820 4.119094 2.151824 11 H 3.113902 2.120470 4.275176 1.114652 3.451187 12 H 4.391241 4.318280 2.100265 3.488196 1.116356 13 H 3.924740 3.471494 3.500660 2.171919 2.160334 14 H 2.541321 2.715473 2.821005 2.181921 2.173668 15 C 1.368146 2.513046 2.545948 3.303446 3.285589 16 H 2.118978 3.460853 3.373468 4.288597 4.163326 17 C 2.515236 3.122002 1.347131 3.550964 2.574801 18 H 3.312972 4.037157 2.092242 4.612410 3.507202 19 Li 2.543413 2.119580 2.673312 2.941629 3.405920 20 H 3.399545 2.167457 3.392742 1.106984 2.679308 6 7 8 9 10 6 C 0.000000 7 H 3.829219 0.000000 8 H 2.164900 5.374353 0.000000 9 H 3.477919 2.371335 4.592618 0.000000 10 H 3.519038 5.312122 2.405365 5.256412 0.000000 11 H 2.149342 3.625216 3.628182 2.323130 5.197947 12 H 2.155431 5.389772 1.770302 5.343365 2.494718 13 H 1.106507 4.705567 2.522351 4.222150 4.306281 14 H 1.108779 3.285801 3.087659 3.634585 3.856147 15 C 3.119271 2.096768 4.177252 3.399818 3.483755 16 H 3.980317 2.376321 5.132618 4.230832 4.214380 17 C 3.111691 3.449904 3.384503 4.130926 2.099392 18 H 4.202777 4.094076 4.229775 4.964729 2.364433 19 Li 3.613815 3.398871 3.574999 2.692290 3.177846 20 H 2.175815 4.243699 2.429094 2.612465 4.071355 11 12 13 14 15 11 H 0.000000 12 H 4.246625 0.000000 13 H 2.331040 2.401556 0.000000 14 H 2.620462 2.532880 1.765865 0.000000 15 C 4.070551 3.886651 4.160176 2.575079 0.000000 16 H 4.944110 4.576520 4.939475 3.224018 1.087346 17 C 4.541415 3.113362 4.150785 2.907320 1.446828 18 H 5.613667 3.907235 5.221222 3.959941 2.120104 19 Li 3.913475 4.440705 4.638374 3.924069 2.751996 20 H 1.760931 3.680409 2.622819 3.088016 4.063291 16 17 18 19 20 16 H 0.000000 17 C 2.137017 0.000000 18 H 2.398567 1.103911 0.000000 19 Li 3.716592 2.530697 3.042267 0.000000 20 H 5.116488 4.005340 4.995918 2.935545 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1997484 2.1429432 1.4395260 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2015816784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000729 0.000070 0.000015 Rot= 1.000000 0.000010 0.000242 0.000028 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469263334418E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.32D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.79D-03 Max=2.94D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.25D-04 Max=5.66D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.57D-05 Max=9.60D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.44D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.42D-06 Max=2.08D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 42 RMS=6.75D-08 Max=6.58D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.56D-09 Max=6.41D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692181 -0.000822502 -0.001100908 2 6 -0.000254689 -0.003945431 -0.003048775 3 6 -0.000618862 0.003269319 -0.002548951 4 6 -0.001207010 -0.000447447 0.001989859 5 6 -0.000378129 0.000519219 0.001747346 6 6 -0.001443750 -0.000080903 0.002324492 7 1 -0.000176983 0.000038266 -0.000167388 8 1 -0.000254087 -0.000062914 0.000287112 9 1 0.000023273 -0.000406094 -0.000544908 10 1 -0.000084773 0.000502936 -0.000619406 11 1 0.000182555 0.000105147 0.000366867 12 1 0.000301153 -0.000037924 0.000259155 13 1 -0.000136196 -0.000049388 0.000144945 14 1 -0.000148232 0.000012994 0.000204906 15 6 -0.000697498 -0.000092406 0.001097132 16 1 -0.000185977 -0.000013974 0.000193227 17 6 -0.000315319 0.000761154 -0.000851962 18 1 -0.000034752 0.000087322 -0.000189341 19 3 0.006508285 0.000614414 0.000202896 20 1 -0.000386827 0.000048211 0.000253702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508285 RMS 0.001350398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.002484046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 7.68190 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018470 -1.295451 -0.545928 2 6 0 -0.062923 -1.634761 0.447727 3 6 0 -0.153520 1.701578 0.365793 4 6 0 1.356432 -1.144828 0.362830 5 6 0 1.283182 1.386472 0.083578 6 6 0 1.595244 0.044465 -0.579709 7 1 0 -1.510901 -2.151464 -1.036077 8 1 0 1.879472 1.482284 1.014327 9 1 0 -0.096569 -2.664409 0.794476 10 1 0 -0.248402 2.610773 0.969984 11 1 0 1.976196 -1.992885 -0.010232 12 1 0 1.651142 2.198900 -0.587830 13 1 0 2.650231 0.043681 -0.913535 14 1 0 0.989305 -0.071736 -1.501114 15 6 0 -1.506742 -0.061213 -0.878817 16 1 0 -2.229674 0.013667 -1.687983 17 6 0 -1.270307 1.183827 -0.181548 18 1 0 -2.201470 1.763357 -0.054577 19 3 0 -1.045548 -0.353469 1.820488 20 1 0 1.765301 -0.915781 1.365773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419702 0.000000 3 C 3.249855 3.338574 0.000000 4 C 2.547291 1.503932 3.222110 0.000000 5 C 3.589790 3.327529 1.497682 2.547710 0.000000 6 C 2.937348 2.573896 2.588083 1.536173 1.529155 7 H 1.102494 2.136656 4.318988 3.345424 4.645161 8 H 4.306771 3.716167 2.145167 2.756761 1.109520 9 H 2.126177 1.086987 4.387351 2.146313 4.338056 10 H 4.260233 4.281555 1.095758 4.129003 2.151832 11 H 3.121124 2.120374 4.280905 1.114668 3.450960 12 H 4.397621 4.325199 2.100841 3.488713 1.116342 13 H 3.922726 3.468632 3.499475 2.171538 2.160126 14 H 2.537916 2.710759 2.817097 2.181879 2.173473 15 C 1.368418 2.514038 2.547096 3.303586 3.287198 16 H 2.117803 3.460257 3.373048 4.290466 4.166914 17 C 2.518534 3.130207 1.347168 3.552287 2.575202 18 H 3.316205 4.046344 2.091561 4.614156 3.507696 19 Li 2.547153 2.119371 2.671155 2.918994 3.386331 20 H 3.398255 2.168443 3.395939 1.107037 2.678962 6 7 8 9 10 6 C 0.000000 7 H 3.831254 0.000000 8 H 2.165424 5.376142 0.000000 9 H 3.476868 2.369466 4.598710 0.000000 10 H 3.519448 5.319501 2.409004 5.280284 0.000000 11 H 2.149470 3.638317 3.624345 2.322683 5.206086 12 H 2.155175 5.396768 1.769909 5.349489 2.490921 13 H 1.106544 4.706240 2.525926 4.218526 4.305773 14 H 1.108897 3.285202 3.087851 3.629160 3.851507 15 C 3.118164 2.096163 4.175263 3.400754 3.484393 16 H 3.982363 2.372637 5.132678 4.229045 4.211316 17 C 3.109351 3.451416 3.382351 4.139952 2.099165 18 H 4.200641 4.094637 4.227960 4.975601 2.362692 19 Li 3.590693 3.407243 3.546213 2.700686 3.185205 20 H 2.176211 4.246092 2.426369 2.617373 4.080225 11 12 13 14 15 11 H 0.000000 12 H 4.243859 0.000000 13 H 2.327634 2.397756 0.000000 14 H 2.624404 2.535332 1.765573 0.000000 15 C 4.076353 3.894228 4.158441 2.572472 0.000000 16 H 4.952821 4.587626 4.941067 3.225529 1.087652 17 C 4.545397 3.119344 4.148055 2.902334 1.446447 18 H 5.618204 3.913652 5.218630 3.954881 2.119215 19 Li 3.894889 4.425688 4.614260 3.905514 2.753972 20 H 1.760120 3.678428 2.626579 3.087657 4.058909 16 17 18 19 20 16 H 0.000000 17 C 2.135182 0.000000 18 H 2.393788 1.104102 0.000000 19 Li 3.721063 2.534155 3.054993 0.000000 20 H 5.113621 4.002184 4.993040 2.902384 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2018059 2.1420648 1.4372937 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1645045011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000741 0.000053 0.000041 Rot= 1.000000 0.000009 0.000239 0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462916178713E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.19D-02 Max=9.43D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.79D-03 Max=2.95D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.25D-04 Max=5.68D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.54D-05 Max=9.56D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.43D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.41D-06 Max=2.09D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 42 RMS=6.76D-08 Max=6.61D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.57D-09 Max=6.39D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000698797 -0.000765726 -0.000903583 2 6 -0.000148105 -0.003632093 -0.002940890 3 6 -0.000609329 0.002883970 -0.002277285 4 6 -0.001059932 -0.000452043 0.001788908 5 6 -0.000395772 0.000431603 0.001734815 6 6 -0.001248142 -0.000053041 0.002199638 7 1 -0.000190044 0.000034337 -0.000121258 8 1 -0.000241677 -0.000058713 0.000273716 9 1 0.000029840 -0.000368969 -0.000505226 10 1 -0.000081263 0.000446100 -0.000567725 11 1 0.000166416 0.000095475 0.000330599 12 1 0.000267917 -0.000036470 0.000254590 13 1 -0.000116594 -0.000037564 0.000144658 14 1 -0.000124785 0.000015767 0.000189652 15 6 -0.000758120 -0.000092038 0.001071609 16 1 -0.000196697 -0.000026759 0.000198642 17 6 -0.000311353 0.000739777 -0.000940560 18 1 -0.000025720 0.000099271 -0.000207515 19 3 0.006091493 0.000748560 0.000047704 20 1 -0.000349337 0.000028554 0.000229511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091493 RMS 0.001255828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.002588431 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 7.86053 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020157 -1.297199 -0.547871 2 6 0 -0.063161 -1.643057 0.440861 3 6 0 -0.154978 1.707979 0.360662 4 6 0 1.354088 -1.145877 0.366840 5 6 0 1.282230 1.387362 0.087697 6 6 0 1.592490 0.044371 -0.574615 7 1 0 -1.516549 -2.150652 -1.038936 8 1 0 1.872987 1.480633 1.022206 9 1 0 -0.095710 -2.674807 0.780838 10 1 0 -0.250788 2.623419 0.955071 11 1 0 1.981036 -1.990693 -0.001612 12 1 0 1.658489 2.198237 -0.580975 13 1 0 2.647198 0.042782 -0.909437 14 1 0 0.986072 -0.071240 -1.495932 15 6 0 -1.508615 -0.061441 -0.876290 16 1 0 -2.235500 0.012735 -1.682380 17 6 0 -1.271050 1.185558 -0.183907 18 1 0 -2.202133 1.766406 -0.060703 19 3 0 -1.021562 -0.350138 1.820392 20 1 0 1.756004 -0.915115 1.372263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418820 0.000000 3 C 3.256541 3.353253 0.000000 4 C 2.548849 1.503750 3.228283 0.000000 5 C 3.593299 3.334403 1.497621 2.549585 0.000000 6 C 2.937082 2.572895 2.587659 1.536185 1.529229 7 H 1.102693 2.135366 4.324556 3.350573 4.649732 8 H 4.307177 3.720763 2.145220 2.756324 1.109504 9 H 2.125529 1.086808 4.403280 2.147309 4.345155 10 H 4.268724 4.301445 1.095687 4.138748 2.151817 11 H 3.128336 2.120230 4.286487 1.114690 3.450734 12 H 4.403897 4.331717 2.101355 3.489142 1.116339 13 H 3.921195 3.465748 3.498317 2.171158 2.159933 14 H 2.535104 2.706043 2.813282 2.181788 2.173272 15 C 1.368776 2.515101 2.548182 3.304004 3.288939 16 H 2.116623 3.459603 3.372899 4.292648 4.170994 17 C 2.521804 3.138533 1.347255 3.553908 2.575603 18 H 3.319649 4.056008 2.090887 4.616372 3.508059 19 Li 2.550607 2.119735 2.667888 2.896503 3.365798 20 H 3.397053 2.169509 3.399384 1.107097 2.678800 6 7 8 9 10 6 C 0.000000 7 H 3.834038 0.000000 8 H 2.165955 5.378057 0.000000 9 H 3.475802 2.367510 4.604531 0.000000 10 H 3.519815 5.326346 2.412651 5.303357 0.000000 11 H 2.149602 3.651674 3.620772 2.322307 5.214049 12 H 2.154886 5.404019 1.769506 5.355213 2.487077 13 H 1.106579 4.707941 2.529439 4.214957 4.305160 14 H 1.109024 3.285714 3.088033 3.623879 3.846872 15 C 3.117541 2.095547 4.173430 3.401773 3.484894 16 H 3.985179 2.368787 5.133145 4.227177 4.208432 17 C 3.107220 3.452773 3.380347 4.149045 2.098964 18 H 4.198651 4.095156 4.226223 4.986941 2.360935 19 Li 3.567207 3.415058 3.516709 2.709605 3.191381 20 H 2.176622 4.248533 2.424012 2.622049 4.089313 11 12 13 14 15 11 H 0.000000 12 H 4.241089 0.000000 13 H 2.324422 2.394038 0.000000 14 H 2.628164 2.537679 1.765309 0.000000 15 C 4.082247 3.901782 4.157253 2.570510 0.000000 16 H 4.961640 4.599202 4.943590 3.228056 1.087954 17 C 4.549490 3.124960 4.145479 2.897507 1.445973 18 H 5.623005 3.919383 5.216056 3.949870 2.118295 19 Li 3.876430 4.409473 4.589788 3.886693 2.755479 20 H 1.759273 3.676630 2.630199 3.087307 4.054934 16 17 18 19 20 16 H 0.000000 17 C 2.133330 0.000000 18 H 2.388788 1.104300 0.000000 19 Li 3.724880 2.537287 3.067903 0.000000 20 H 5.111150 3.999693 4.991071 2.869650 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2046623 2.1407398 1.4349555 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1273166050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000753 0.000034 0.000070 Rot= 1.000000 0.000007 0.000235 0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.457014544692E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=9.55D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.80D-03 Max=2.96D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.26D-04 Max=5.71D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.51D-05 Max=9.53D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.43D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.41D-06 Max=2.10D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.11D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 41 RMS=6.77D-08 Max=6.63D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.60D-09 Max=6.38D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702608 -0.000714692 -0.000710090 2 6 -0.000046552 -0.003329910 -0.002826478 3 6 -0.000598717 0.002522092 -0.002012618 4 6 -0.000913196 -0.000460617 0.001584974 5 6 -0.000408272 0.000348071 0.001727201 6 6 -0.001065112 -0.000024137 0.002073764 7 1 -0.000201389 0.000030249 -0.000076633 8 1 -0.000229124 -0.000055955 0.000261444 9 1 0.000035960 -0.000333918 -0.000466180 10 1 -0.000077962 0.000393094 -0.000517844 11 1 0.000151093 0.000085342 0.000292897 12 1 0.000237092 -0.000034407 0.000250890 13 1 -0.000098415 -0.000025961 0.000142988 14 1 -0.000103459 0.000019089 0.000174987 15 6 -0.000812887 -0.000093520 0.001047465 16 1 -0.000206089 -0.000039268 0.000204113 17 6 -0.000304793 0.000717611 -0.001029018 18 1 -0.000016510 0.000110125 -0.000225795 19 3 0.005672320 0.000877889 -0.000101589 20 1 -0.000311378 0.000008825 0.000205520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005672320 RMS 0.001165761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 27 Maximum DWI gradient std dev = 0.002700263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 8.03915 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021980 -1.298954 -0.549474 2 6 0 -0.063162 -1.651236 0.433770 3 6 0 -0.156523 1.713973 0.355804 4 6 0 1.351941 -1.147036 0.370633 5 6 0 1.281179 1.388111 0.092121 6 6 0 1.589978 0.044347 -0.569452 7 1 0 -1.522970 -2.149914 -1.040688 8 1 0 1.866381 1.478915 1.030335 9 1 0 -0.094603 -2.684936 0.767325 10 1 0 -0.253268 2.635466 0.940483 11 1 0 1.985778 -1.988622 0.006512 12 1 0 1.665497 2.197579 -0.573680 13 1 0 2.644460 0.042165 -0.905094 14 1 0 0.983211 -0.070593 -1.490787 15 6 0 -1.510763 -0.061698 -0.873627 16 1 0 -2.242072 0.011353 -1.676214 17 6 0 -1.271821 1.187369 -0.186670 18 1 0 -2.202589 1.770029 -0.067855 19 3 0 -0.997571 -0.345994 1.819650 20 1 0 1.747137 -0.915003 1.378498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417816 0.000000 3 C 3.262863 3.367407 0.000000 4 C 2.550525 1.503570 3.234356 0.000000 5 C 3.596735 3.340900 1.497566 2.551381 0.000000 6 C 2.937206 2.571834 2.587280 1.536168 1.529293 7 H 1.102912 2.133951 4.329780 3.355996 4.654474 8 H 4.307550 3.725168 2.145318 2.755989 1.109483 9 H 2.124837 1.086638 4.418550 2.148254 4.351826 10 H 4.276745 4.320731 1.095608 4.148342 2.151776 11 H 3.135501 2.120031 4.291931 1.114720 3.450524 12 H 4.410087 4.337810 2.101802 3.489482 1.116346 13 H 3.920185 3.462857 3.497186 2.170779 2.159755 14 H 2.532930 2.701343 2.809550 2.181645 2.173063 15 C 1.369229 2.516241 2.549211 3.304726 3.290829 16 H 2.115437 3.458885 3.373058 4.295157 4.175616 17 C 2.525045 3.146980 1.347397 3.555863 2.576011 18 H 3.323320 4.066182 2.090219 4.619115 3.508290 19 Li 2.553718 2.120717 2.663395 2.874287 3.344275 20 H 3.395953 2.170652 3.403137 1.107163 2.678846 6 7 8 9 10 6 C 0.000000 7 H 3.837615 0.000000 8 H 2.166496 5.380079 0.000000 9 H 3.474734 2.365459 4.610021 0.000000 10 H 3.520136 5.332639 2.416319 5.325583 0.000000 11 H 2.149734 3.665236 3.617497 2.321998 5.221859 12 H 2.154560 5.411572 1.769095 5.360522 2.483162 13 H 1.106613 4.710740 2.532892 4.211476 4.304438 14 H 1.109160 3.287417 3.088208 3.618777 3.842227 15 C 3.117429 2.094923 4.171771 3.402883 3.485252 16 H 3.988811 2.364757 5.134056 4.225220 4.205759 17 C 3.105304 3.453966 3.378523 4.158208 2.098787 18 H 4.196802 4.095637 4.224606 4.998785 2.359148 19 Li 3.543386 3.422237 3.486479 2.719078 3.196252 20 H 2.177053 4.251008 2.422041 2.626443 4.098695 11 12 13 14 15 11 H 0.000000 12 H 4.238334 0.000000 13 H 2.321418 2.390400 0.000000 14 H 2.631707 2.539922 1.765078 0.000000 15 C 4.088212 3.909339 4.156640 2.569216 0.000000 16 H 4.970531 4.611319 4.947097 3.231648 1.088253 17 C 4.553701 3.130198 4.143052 2.892812 1.445397 18 H 5.628091 3.924379 5.213479 3.944864 2.117338 19 Li 3.858246 4.392007 4.565006 3.867601 2.756435 20 H 1.758395 3.675028 2.633657 3.086974 4.051433 16 17 18 19 20 16 H 0.000000 17 C 2.131464 0.000000 18 H 2.383552 1.104509 0.000000 19 Li 3.727941 2.540027 3.080958 0.000000 20 H 5.109127 3.997978 4.990157 2.837570 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2080560 2.1392378 1.4325035 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0899345100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000761 0.000012 0.000100 Rot= 1.000000 0.000005 0.000230 0.000026 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.451534789219E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=9.69D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.81D-03 Max=2.98D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.26D-04 Max=5.75D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.49D-05 Max=9.51D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.43D-05 Max=1.15D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.40D-06 Max=2.11D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.48D-07 Max=3.10D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.79D-08 Max=6.66D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.65D-09 Max=6.38D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703516 -0.000669646 -0.000521655 2 6 0.000049235 -0.003040821 -0.002707140 3 6 -0.000587250 0.002185007 -0.001757323 4 6 -0.000767961 -0.000472623 0.001379363 5 6 -0.000416075 0.000268638 0.001724934 6 6 -0.000895937 0.000005760 0.001947442 7 1 -0.000210892 0.000026169 -0.000033689 8 1 -0.000216717 -0.000054750 0.000250461 9 1 0.000041566 -0.000301090 -0.000427978 10 1 -0.000074867 0.000344114 -0.000470239 11 1 0.000136759 0.000074891 0.000254107 12 1 0.000208900 -0.000031838 0.000248280 13 1 -0.000081803 -0.000014631 0.000139938 14 1 -0.000084363 0.000022983 0.000160978 15 6 -0.000861224 -0.000096448 0.001024919 16 1 -0.000213966 -0.000051347 0.000209641 17 6 -0.000295506 0.000694567 -0.001116775 18 1 -0.000006987 0.000119759 -0.000244106 19 3 0.005254008 0.001002056 -0.000243054 20 1 -0.000273405 -0.000010750 0.000181896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005254008 RMS 0.001081107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 27 Maximum DWI gradient std dev = 0.002824698 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 8.21776 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023943 -1.300725 -0.550689 2 6 0 -0.062903 -1.659274 0.426470 3 6 0 -0.158161 1.719532 0.351259 4 6 0 1.350029 -1.148322 0.374151 5 6 0 1.280033 1.388704 0.096888 6 6 0 1.587719 0.044405 -0.564240 7 1 0 -1.530201 -2.149273 -1.041212 8 1 0 1.859662 1.477077 1.038755 9 1 0 -0.093233 -2.694767 0.753999 10 1 0 -0.255850 2.646885 0.926269 11 1 0 1.990409 -1.986703 0.013990 12 1 0 1.672163 2.196945 -0.565875 13 1 0 2.642025 0.041870 -0.900537 14 1 0 0.980720 -0.069758 -1.485694 15 6 0 -1.513198 -0.061992 -0.870818 16 1 0 -2.249428 0.009475 -1.669437 17 6 0 -1.272613 1.189261 -0.189883 18 1 0 -2.202805 1.774267 -0.076154 19 3 0 -0.973694 -0.340956 1.818203 20 1 0 1.738810 -0.915527 1.384412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416684 0.000000 3 C 3.268799 3.380985 0.000000 4 C 2.552313 1.503391 3.240332 0.000000 5 C 3.600096 3.346979 1.497516 2.553091 0.000000 6 C 2.937744 2.570715 2.586946 1.536122 1.529347 7 H 1.103151 2.132405 4.334642 3.361678 4.659396 8 H 4.307865 3.729322 2.145471 2.755747 1.109457 9 H 2.124096 1.086482 4.433109 2.149135 4.358026 10 H 4.284274 4.339358 1.095520 4.157797 2.151704 11 H 3.142571 2.119774 4.297242 1.114758 3.450345 12 H 4.416211 4.343458 2.102176 3.489732 1.116366 13 H 3.919730 3.459981 3.496082 2.170401 2.159593 14 H 2.531440 2.696679 2.805888 2.181447 2.172847 15 C 1.369785 2.517463 2.550182 3.305772 3.292888 16 H 2.114246 3.458098 3.373560 4.298004 4.180822 17 C 2.528251 3.155541 1.347600 3.558185 2.576435 18 H 3.327233 4.076888 2.089557 4.622438 3.508385 19 Li 2.556430 2.122363 2.657562 2.852510 3.321737 20 H 3.394967 2.171861 3.407263 1.107236 2.679119 6 7 8 9 10 6 C 0.000000 7 H 3.842024 0.000000 8 H 2.167048 5.382179 0.000000 9 H 3.473675 2.363307 4.615102 0.000000 10 H 3.520408 5.338360 2.420020 5.346903 0.000000 11 H 2.149863 3.678937 3.614555 2.321752 5.229539 12 H 2.154197 5.419473 1.768673 5.365402 2.479148 13 H 1.106645 4.714697 2.536289 4.208124 4.303604 14 H 1.109305 3.290390 3.088379 3.613900 3.837555 15 C 3.117851 2.094293 4.170298 3.404091 3.485464 16 H 3.993291 2.360540 5.135444 4.223168 4.203329 17 C 3.103601 3.454986 3.376913 4.167437 2.098635 18 H 4.195083 4.096084 4.223149 5.011159 2.357318 19 Li 3.519287 3.428697 3.455531 2.729134 3.199694 20 H 2.177508 4.253494 2.420462 2.630494 4.108448 11 12 13 14 15 11 H 0.000000 12 H 4.235615 0.000000 13 H 2.318636 2.386835 0.000000 14 H 2.634996 2.542067 1.764881 0.000000 15 C 4.094223 3.916926 4.156627 2.568610 0.000000 16 H 4.979445 4.624040 4.951623 3.236340 1.088547 17 C 4.558029 3.135045 4.140764 2.888212 1.444711 18 H 5.633478 3.928595 5.210872 3.939805 2.116340 19 Li 3.840518 4.373252 4.539993 3.848249 2.756759 20 H 1.757492 3.673628 2.636930 3.086670 4.048473 16 17 18 19 20 16 H 0.000000 17 C 2.129587 0.000000 18 H 2.378069 1.104728 0.000000 19 Li 3.730139 2.542308 3.094103 0.000000 20 H 5.107608 3.997150 4.990448 2.806418 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2117739 2.1377763 1.4299328 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0523180026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000767 -0.000012 0.000131 Rot= 1.000000 0.000002 0.000223 0.000025 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.446448382238E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=9.84D-02 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.83D-03 Max=3.00D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.27D-04 Max=5.80D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.48D-05 Max=9.48D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.43D-05 Max=1.14D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.39D-06 Max=2.12D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.48D-07 Max=3.09D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.81D-08 Max=6.68D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.72D-09 Max=6.40D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701665 -0.000630815 -0.000339566 2 6 0.000138480 -0.002767147 -0.002584939 3 6 -0.000575248 0.001874128 -0.001513962 4 6 -0.000625738 -0.000487302 0.001173874 5 6 -0.000419759 0.000193377 0.001728309 6 6 -0.000741806 0.000036529 0.001821545 7 1 -0.000218479 0.000022287 0.000007404 8 1 -0.000204753 -0.000055162 0.000240908 9 1 0.000046611 -0.000270657 -0.000390910 10 1 -0.000071974 0.000299365 -0.000425406 11 1 0.000123595 0.000064312 0.000214700 12 1 0.000183532 -0.000028882 0.000246958 13 1 -0.000066894 -0.000003641 0.000135569 14 1 -0.000067573 0.000027449 0.000147701 15 6 -0.000902645 -0.000100296 0.001004202 16 1 -0.000220122 -0.000062827 0.000215230 17 6 -0.000283370 0.000670665 -0.001203305 18 1 0.000002997 0.000128045 -0.000262373 19 3 0.004840782 0.001120466 -0.000374771 20 1 -0.000235971 -0.000029893 0.000158830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840782 RMS 0.001002903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 26 Maximum DWI gradient std dev = 0.002973096 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17860 NET REACTION COORDINATE UP TO THIS POINT = 8.39637 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026048 -1.302518 -0.551467 2 6 0 -0.062364 -1.667138 0.418984 3 6 0 -0.159891 1.724628 0.347071 4 6 0 1.348390 -1.149755 0.377330 5 6 0 1.278796 1.389125 0.102035 6 6 0 1.585724 0.044560 -0.559005 7 1 0 -1.538260 -2.148752 -1.040386 8 1 0 1.852839 1.475055 1.047504 9 1 0 -0.091585 -2.704265 0.740936 10 1 0 -0.258541 2.657646 0.912485 11 1 0 1.994915 -1.984969 0.020659 12 1 0 1.678487 2.196357 -0.557488 13 1 0 2.639900 0.041935 -0.895811 14 1 0 0.978592 -0.068692 -1.480670 15 6 0 -1.515925 -0.062330 -0.867852 16 1 0 -2.257589 0.007058 -1.662009 17 6 0 -1.273414 1.191232 -0.193588 18 1 0 -2.202741 1.779150 -0.085720 19 3 0 -0.950083 -0.334949 1.816004 20 1 0 1.731139 -0.916765 1.389932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415418 0.000000 3 C 3.274326 3.393930 0.000000 4 C 2.554203 1.503212 3.246214 0.000000 5 C 3.603375 3.352598 1.497473 2.554710 0.000000 6 C 2.938711 2.569546 2.586653 1.536046 1.529390 7 H 1.103411 2.130723 4.339125 3.367590 4.664494 8 H 4.308087 3.733151 2.145688 2.755582 1.109425 9 H 2.123304 1.086343 4.446897 2.149940 4.363712 10 H 4.291284 4.357268 1.095421 4.167124 2.151599 11 H 3.149489 2.119452 4.302423 1.114805 3.450212 12 H 4.422292 4.348638 2.102472 3.489887 1.116399 13 H 3.919859 3.457144 3.495002 2.170025 2.159449 14 H 2.530677 2.692082 2.802280 2.181195 2.172627 15 C 1.370454 2.518769 2.551095 3.307155 3.295128 16 H 2.113051 3.457235 3.374431 4.301186 4.186643 17 C 2.531414 3.164200 1.347871 3.560902 2.576883 18 H 3.331397 4.088134 2.088903 4.626384 3.508342 19 Li 2.558687 2.124721 2.650288 2.831373 3.298185 20 H 3.394100 2.173121 3.411819 1.107314 2.679632 6 7 8 9 10 6 C 0.000000 7 H 3.847287 0.000000 8 H 2.167611 5.384312 0.000000 9 H 3.472643 2.361053 4.619685 0.000000 10 H 3.520627 5.343486 2.423774 5.367252 0.000000 11 H 2.149985 3.692691 3.611975 2.321566 5.237107 12 H 2.153796 5.427764 1.768241 5.369838 2.475012 13 H 1.106676 4.719855 2.539639 4.204946 4.302654 14 H 1.109460 3.294700 3.088547 3.609302 3.832832 15 C 3.118820 2.093662 4.169019 3.405402 3.485525 16 H 3.998634 2.356133 5.137324 4.221018 4.201170 17 C 3.102104 3.455821 3.375548 4.176715 2.098508 18 H 4.193479 4.096502 4.221895 5.024077 2.355436 19 Li 3.494998 3.434355 3.423899 2.739790 3.201593 20 H 2.177991 4.255961 2.419271 2.634137 4.118640 11 12 13 14 15 11 H 0.000000 12 H 4.232950 0.000000 13 H 2.316088 2.383340 0.000000 14 H 2.637996 2.544123 1.764721 0.000000 15 C 4.100243 3.924572 4.157227 2.568697 0.000000 16 H 4.988320 4.637423 4.957184 3.242143 1.088837 17 C 4.562469 3.139493 4.138601 2.883664 1.443905 18 H 5.639168 3.931991 5.208198 3.934626 2.115300 19 Li 3.823460 4.353200 4.514860 3.828674 2.756371 20 H 1.756572 3.672431 2.639995 3.086407 4.046119 16 17 18 19 20 16 H 0.000000 17 C 2.127705 0.000000 18 H 2.372342 1.104958 0.000000 19 Li 3.731369 2.544058 3.107268 0.000000 20 H 5.106637 3.997315 4.992085 2.776509 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2156535 2.1365157 1.4272433 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0144887109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000768 -0.000040 0.000163 Rot= 1.000000 -0.000001 0.000214 0.000025 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.441721402719E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.20D-02 Max=1.00D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.84D-03 Max=3.02D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.29D-04 Max=5.85D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.48D-05 Max=9.49D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.14D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.39D-06 Max=2.13D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.48D-07 Max=3.08D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.83D-08 Max=6.70D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.80D-09 Max=6.42D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697439 -0.000598382 -0.000165167 2 6 0.000220373 -0.002511495 -0.002462431 3 6 -0.000563101 0.001590892 -0.001285216 4 6 -0.000488307 -0.000503715 0.000970884 5 6 -0.000420014 0.000122501 0.001737395 6 6 -0.000603792 0.000067959 0.001697296 7 1 -0.000224163 0.000018802 0.000046471 8 1 -0.000193535 -0.000057193 0.000232892 9 1 0.000051071 -0.000242856 -0.000355365 10 1 -0.000069285 0.000259025 -0.000383858 11 1 0.000111741 0.000053868 0.000175299 12 1 0.000161136 -0.000025677 0.000247075 13 1 -0.000053791 0.000006925 0.000130016 14 1 -0.000053124 0.000032450 0.000135249 15 6 -0.000936764 -0.000104459 0.000985542 16 1 -0.000224441 -0.000073528 0.000220861 17 6 -0.000268268 0.000646059 -0.001288086 18 1 0.000013574 0.000134860 -0.000280490 19 3 0.004437877 0.001232252 -0.000494880 20 1 -0.000199750 -0.000048289 0.000136513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437877 RMS 0.000932251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 26 Maximum DWI gradient std dev = 0.003166227 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17859 NET REACTION COORDINATE UP TO THIS POINT = 8.57496 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028288 -1.304339 -0.551760 2 6 0 -0.061530 -1.674795 0.411348 3 6 0 -0.161712 1.729232 0.343280 4 6 0 1.347062 -1.151349 0.380101 5 6 0 1.277473 1.389358 0.107593 6 6 0 1.583998 0.044828 -0.553781 7 1 0 -1.547149 -2.148370 -1.038101 8 1 0 1.845924 1.472780 1.056615 9 1 0 -0.089652 -2.713391 0.728228 10 1 0 -0.261340 2.667718 0.899183 11 1 0 1.999280 -1.983450 0.026353 12 1 0 1.684474 2.195835 -0.548450 13 1 0 2.638081 0.042399 -0.890973 14 1 0 0.976813 -0.067349 -1.475739 15 6 0 -1.518942 -0.062718 -0.864725 16 1 0 -2.266546 0.004070 -1.653907 17 6 0 -1.274206 1.193273 -0.197823 18 1 0 -2.202352 1.784691 -0.096651 19 3 0 -0.926916 -0.327917 1.813023 20 1 0 1.724238 -0.918783 1.394980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414014 0.000000 3 C 3.279422 3.406182 0.000000 4 C 2.556180 1.503031 3.252000 0.000000 5 C 3.606562 3.357713 1.497437 2.556228 0.000000 6 C 2.940118 2.568334 2.586395 1.535941 1.529423 7 H 1.103690 2.128905 4.343207 3.373692 4.669756 8 H 4.308173 3.736573 2.145977 2.755465 1.109387 9 H 2.122460 1.086226 4.459852 2.150655 4.368841 10 H 4.297753 4.374394 1.095312 4.176324 2.151456 11 H 3.156197 2.119063 4.307475 1.114862 3.450136 12 H 4.428353 4.353334 2.102689 3.489942 1.116444 13 H 3.920591 3.454373 3.493942 2.169653 2.159326 14 H 2.530674 2.687589 2.798710 2.180890 2.172403 15 C 1.371244 2.520159 2.551948 3.308880 3.297555 16 H 2.111858 3.456293 3.375689 4.304689 4.193087 17 C 2.534525 3.172930 1.348216 3.564028 2.577361 18 H 3.335814 4.099906 2.088259 4.630979 3.508160 19 Li 2.560445 2.127832 2.641504 2.811100 3.273661 20 H 3.393354 2.174409 3.416850 1.107398 2.680388 6 7 8 9 10 6 C 0.000000 7 H 3.853409 0.000000 8 H 2.168186 5.386418 0.000000 9 H 3.471660 2.358700 4.623670 0.000000 10 H 3.520786 5.347997 2.427597 5.386561 0.000000 11 H 2.150099 3.706402 3.609776 2.321440 5.244578 12 H 2.153360 5.436475 1.767798 5.373819 2.470730 13 H 1.106705 4.726231 2.542951 4.201990 4.301582 14 H 1.109623 3.300387 3.088717 3.605046 3.828038 15 C 3.120334 2.093035 4.167928 3.406822 3.485429 16 H 4.004826 2.351541 5.139694 4.218772 4.199303 17 C 3.100800 3.456464 3.374455 4.186020 2.098405 18 H 4.191961 4.096900 4.220882 5.037526 2.353497 19 Li 3.470647 3.439134 3.391652 2.751050 3.201862 20 H 2.178505 4.258373 2.418444 2.637304 4.129325 11 12 13 14 15 11 H 0.000000 12 H 4.230358 0.000000 13 H 2.313788 2.379912 0.000000 14 H 2.640674 2.546106 1.764599 0.000000 15 C 4.106229 3.932298 4.158435 2.569465 0.000000 16 H 4.997078 4.651498 4.963760 3.249034 1.089120 17 C 4.567005 3.143541 4.136539 2.879119 1.442973 18 H 5.645151 3.934536 5.205413 3.929252 2.114216 19 Li 3.807309 4.331886 4.489759 3.808942 2.755206 20 H 1.755649 3.671423 2.642832 3.086197 4.044420 16 17 18 19 20 16 H 0.000000 17 C 2.125824 0.000000 18 H 2.366386 1.105200 0.000000 19 Li 3.731546 2.545217 3.120370 0.000000 20 H 5.106245 3.998558 4.995182 2.748181 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2195739 2.1355653 1.4244409 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9765438884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000764 -0.000069 0.000195 Rot= 1.000000 -0.000005 0.000204 0.000024 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.437314511116E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=1.02D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.86D-03 Max=3.04D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.30D-04 Max=5.91D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.48D-05 Max=9.55D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.14D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.38D-06 Max=2.14D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.48D-07 Max=3.06D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.85D-08 Max=6.74D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.91D-09 Max=6.61D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691563 -0.000572340 0.000000156 2 6 0.000294249 -0.002276738 -0.002342632 3 6 -0.000551265 0.001336576 -0.001073782 4 6 -0.000357815 -0.000520740 0.000773317 5 6 -0.000417611 0.000056334 0.001751954 6 6 -0.000482710 0.000099748 0.001576312 7 1 -0.000228014 0.000015907 0.000083324 8 1 -0.000183330 -0.000060757 0.000226450 9 1 0.000054955 -0.000217866 -0.000321814 10 1 -0.000066802 0.000223260 -0.000346071 11 1 0.000101310 0.000043870 0.000136659 12 1 0.000141787 -0.000022373 0.000248703 13 1 -0.000042562 0.000016969 0.000123487 14 1 -0.000041002 0.000037912 0.000123723 15 6 -0.000963390 -0.000108384 0.000969162 16 1 -0.000226859 -0.000083257 0.000226470 17 6 -0.000250103 0.000621052 -0.001370548 18 1 0.000024852 0.000140115 -0.000298346 19 3 0.004051344 0.001336298 -0.000601685 20 1 -0.000165470 -0.000065586 0.000115160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051344 RMS 0.000870200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 26 Maximum DWI gradient std dev = 0.003432744 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 8.75354 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030657 -1.306192 -0.551528 2 6 0 -0.060394 -1.682209 0.403607 3 6 0 -0.163617 1.733328 0.339923 4 6 0 1.346075 -1.153112 0.382400 5 6 0 1.276075 1.389391 0.113581 6 6 0 1.582539 0.045222 -0.548613 7 1 0 -1.556836 -2.148141 -1.034277 8 1 0 1.838931 1.470183 1.066108 9 1 0 -0.087433 -2.722107 0.715968 10 1 0 -0.264244 2.677079 0.886413 11 1 0 2.003491 -1.982166 0.030921 12 1 0 1.690135 2.195401 -0.538703 13 1 0 2.636559 0.043290 -0.886094 14 1 0 0.975356 -0.065690 -1.470930 15 6 0 -1.522231 -0.063159 -0.861438 16 1 0 -2.276256 0.000501 -1.645131 17 6 0 -1.274968 1.195374 -0.202608 18 1 0 -2.201593 1.790882 -0.109015 19 3 0 -0.904389 -0.319836 1.809260 20 1 0 1.718202 -0.921621 1.399481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412473 0.000000 3 C 3.284072 3.417690 0.000000 4 C 2.558224 1.502847 3.257685 0.000000 5 C 3.609647 3.362290 1.497410 2.557633 0.000000 6 C 2.941959 2.567094 2.586167 1.535808 1.529448 7 H 1.103988 2.126956 4.346871 3.379933 4.675157 8 H 4.308078 3.739508 2.146343 2.755365 1.109343 9 H 2.121564 1.086135 4.471925 2.151269 4.373379 10 H 4.303664 4.390678 1.095191 4.185394 2.151277 11 H 3.162632 2.118606 4.312393 1.114928 3.450125 12 H 4.434414 4.357541 2.102830 3.489892 1.116500 13 H 3.921927 3.451700 3.492898 2.169286 2.159226 14 H 2.531448 2.683244 2.795159 2.180539 2.172180 15 C 1.372159 2.521632 2.552737 3.310938 3.300163 16 H 2.110672 3.455269 3.377332 4.308479 4.200136 17 C 2.537571 3.181693 1.348642 3.567560 2.577875 18 H 3.340476 4.112162 2.087631 4.636220 3.507837 19 Li 2.561673 2.131724 2.631193 2.791929 3.248262 20 H 3.392722 2.175699 3.422376 1.107484 2.681379 6 7 8 9 10 6 C 0.000000 7 H 3.860361 0.000000 8 H 2.168772 5.388425 0.000000 9 H 3.470747 2.356256 4.626961 0.000000 10 H 3.520877 5.351878 2.431508 5.404769 0.000000 11 H 2.150201 3.719963 3.607964 2.321372 5.251957 12 H 2.152892 5.445620 1.767343 5.377345 2.466286 13 H 1.106732 4.733804 2.546238 4.199304 4.300382 14 H 1.109794 3.307456 3.088888 3.601194 3.823147 15 C 3.122371 2.092420 4.167011 3.408352 3.485172 16 H 4.011814 2.346779 5.142524 4.216437 4.197736 17 C 3.099664 3.456908 3.373652 4.195317 2.098328 18 H 4.190493 4.097282 4.220142 5.051469 2.351499 19 Li 3.446396 3.442977 3.358905 2.762899 3.200459 20 H 2.179051 4.260682 2.417941 2.639936 4.140528 11 12 13 14 15 11 H 0.000000 12 H 4.227851 0.000000 13 H 2.311744 2.376548 0.000000 14 H 2.643009 2.548036 1.764514 0.000000 15 C 4.112129 3.940120 4.160226 2.570880 0.000000 16 H 5.005633 4.666265 4.971290 3.256948 1.089395 17 C 4.571607 3.147198 4.134550 2.874523 1.441909 18 H 5.651390 3.936219 5.202466 3.923605 2.113088 19 Li 3.792307 4.309398 4.464875 3.789153 2.753224 20 H 1.754737 3.670582 2.645427 3.086049 4.043405 16 17 18 19 20 16 H 0.000000 17 C 2.123952 0.000000 18 H 2.360231 1.105452 0.000000 19 Li 3.730611 2.545743 3.133313 0.000000 20 H 5.106435 4.000928 4.999803 2.721773 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2234471 2.1349888 1.4215392 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9386617734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000754 -0.000100 0.000226 Rot= 1.000000 -0.000010 0.000191 0.000023 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.433183761007E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.21D-02 Max=1.04D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.88D-03 Max=3.06D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.32D-04 Max=5.98D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.48D-05 Max=9.60D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.13D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.38D-06 Max=2.14D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.04D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.87D-08 Max=6.78D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-08 Max=6.85D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684933 -0.000552503 0.000155075 2 6 0.000359622 -0.002065608 -0.002228834 3 6 -0.000540173 0.001112094 -0.000882104 4 6 -0.000236514 -0.000537182 0.000584484 5 6 -0.000413363 -0.000004655 0.001771336 6 6 -0.000378997 0.000131501 0.001460504 7 1 -0.000230209 0.000013754 0.000117768 8 1 -0.000174353 -0.000065662 0.000221543 9 1 0.000058312 -0.000195847 -0.000290792 10 1 -0.000064529 0.000192145 -0.000312449 11 1 0.000092341 0.000034665 0.000099637 12 1 0.000125470 -0.000019129 0.000251808 13 1 -0.000033225 0.000026384 0.000116269 14 1 -0.000031131 0.000043717 0.000113234 15 6 -0.000982580 -0.000111534 0.000955278 16 1 -0.000227436 -0.000091835 0.000231945 17 6 -0.000228822 0.000596023 -0.001450091 18 1 0.000036857 0.000143772 -0.000315792 19 3 0.003687531 0.001431337 -0.000693797 20 1 -0.000133868 -0.000081439 0.000094978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687531 RMS 0.000817533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 25 Maximum DWI gradient std dev = 0.003801355 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17857 NET REACTION COORDINATE UP TO THIS POINT = 8.93211 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033139 -1.308081 -0.550745 2 6 0 -0.058961 -1.689348 0.395812 3 6 0 -0.165596 1.736908 0.337021 4 6 0 1.345446 -1.155040 0.384177 5 6 0 1.274612 1.389217 0.119999 6 6 0 1.581337 0.045755 -0.543546 7 1 0 -1.567261 -2.148072 -1.028878 8 1 0 1.831878 1.467202 1.075984 9 1 0 -0.084936 -2.730384 0.704239 10 1 0 -0.267237 2.685723 0.874210 11 1 0 2.007538 -1.981125 0.034252 12 1 0 1.695492 2.195070 -0.528217 13 1 0 2.635313 0.044623 -0.881250 14 1 0 0.974185 -0.063681 -1.466272 15 6 0 -1.525760 -0.063652 -0.858001 16 1 0 -2.286633 -0.003632 -1.635712 17 6 0 -1.275677 1.197516 -0.207946 18 1 0 -2.200424 1.797681 -0.122829 19 3 0 -0.882694 -0.310727 1.804752 20 1 0 1.713094 -0.925282 1.403375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410800 0.000000 3 C 3.288270 3.428419 0.000000 4 C 2.560306 1.502658 3.263255 0.000000 5 C 3.612620 3.366311 1.497393 2.558915 0.000000 6 C 2.944216 2.565844 2.585957 1.535650 1.529465 7 H 1.104301 2.124885 4.350105 3.386252 4.680659 8 H 4.307757 3.741887 2.146791 2.755243 1.109295 9 H 2.120618 1.086075 4.483085 2.151777 4.377307 10 H 4.309010 4.406074 1.095058 4.194322 2.151060 11 H 3.168742 2.118084 4.317169 1.115003 3.450180 12 H 4.440495 4.361265 2.102901 3.489732 1.116567 13 H 3.923848 3.449153 3.491863 2.168929 2.159153 14 H 2.532996 2.679093 2.791610 2.180151 2.171963 15 C 1.373203 2.523179 2.553457 3.313301 3.302937 16 H 2.109499 3.454164 3.379342 4.312504 4.207732 17 C 2.540542 3.190440 1.349153 3.571472 2.578424 18 H 3.345359 4.124830 2.087027 4.642069 3.507375 19 Li 2.562366 2.136409 2.619403 2.774077 3.222137 20 H 3.392184 2.176961 3.428387 1.107572 2.682578 6 7 8 9 10 6 C 0.000000 7 H 3.868086 0.000000 8 H 2.169369 5.390250 0.000000 9 H 3.469925 2.353735 4.629482 0.000000 10 H 3.520893 5.355126 2.435527 5.421839 0.000000 11 H 2.150288 3.733270 3.606525 2.321361 5.259240 12 H 2.152399 5.455190 1.766877 5.380425 2.461675 13 H 1.106757 4.742503 2.549511 4.196927 4.299052 14 H 1.109970 3.315862 3.089063 3.597799 3.818142 15 C 3.124885 2.091824 4.166239 3.409990 3.484752 16 H 4.019509 2.341872 5.145754 4.214026 4.196462 17 C 3.098663 3.457153 3.373145 4.204563 2.098279 18 H 4.189029 4.097656 4.219695 5.065837 2.349450 19 Li 3.422431 3.445856 3.325814 2.775300 3.197406 20 H 2.179627 4.262838 2.417701 2.641987 4.152238 11 12 13 14 15 11 H 0.000000 12 H 4.225441 0.000000 13 H 2.309957 2.373251 0.000000 14 H 2.644992 2.549938 1.764463 0.000000 15 C 4.117890 3.948043 4.162547 2.572882 0.000000 16 H 5.013897 4.681682 4.979668 3.265769 1.089662 17 C 4.576234 3.150481 4.132596 2.869822 1.440714 18 H 5.657826 3.937056 5.199305 3.917607 2.111921 19 Li 3.778669 4.285884 4.440412 3.769433 2.750425 20 H 1.753852 3.669871 2.647775 3.085970 4.043069 16 17 18 19 20 16 H 0.000000 17 C 2.122098 0.000000 18 H 2.353927 1.105712 0.000000 19 Li 3.728558 2.545622 3.146008 0.000000 20 H 5.107181 4.004420 5.005941 2.697572 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2272125 2.1348079 1.4185589 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9010869149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000737 -0.000131 0.000255 Rot= 1.000000 -0.000015 0.000177 0.000021 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.429282486923E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.06D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.90D-03 Max=3.08D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.34D-04 Max=6.06D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.52D-05 Max=9.65D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.12D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.37D-06 Max=2.14D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.47D-07 Max=3.00D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 40 RMS=6.88D-08 Max=6.81D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-08 Max=7.07D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678559 -0.000538417 0.000298464 2 6 0.000416363 -0.001880290 -0.002124252 3 6 -0.000530135 0.000917708 -0.000712049 4 6 -0.000126542 -0.000551904 0.000407707 5 6 -0.000408050 -0.000059908 0.001794447 6 6 -0.000292540 0.000162768 0.001351890 7 1 -0.000231012 0.000012424 0.000149601 8 1 -0.000166732 -0.000071608 0.000218034 9 1 0.000061228 -0.000176869 -0.000262823 10 1 -0.000062466 0.000165635 -0.000283256 11 1 0.000084801 0.000026586 0.000065095 12 1 0.000112057 -0.000016092 0.000256224 13 1 -0.000025718 0.000035069 0.000108696 14 1 -0.000023362 0.000049707 0.000103872 15 6 -0.000994669 -0.000113518 0.000944062 16 1 -0.000226358 -0.000099118 0.000237121 17 6 -0.000204453 0.000571377 -0.001526027 18 1 0.000049504 0.000145880 -0.000332650 19 3 0.003352236 0.001516120 -0.000770322 20 1 -0.000105594 -0.000095548 0.000076165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352236 RMS 0.000774549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.004311119 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17857 NET REACTION COORDINATE UP TO THIS POINT = 9.11068 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035719 -1.310005 -0.549404 2 6 0 -0.057248 -1.696192 0.388013 3 6 0 -0.167632 1.739984 0.334578 4 6 0 1.345176 -1.157119 0.385403 5 6 0 1.273097 1.388837 0.126826 6 6 0 1.580371 0.046430 -0.538625 7 1 0 -1.578330 -2.148157 -1.021924 8 1 0 1.824786 1.463796 1.086223 9 1 0 -0.082177 -2.738210 0.693099 10 1 0 -0.270300 2.693661 0.862587 11 1 0 2.011418 -1.980320 0.036295 12 1 0 1.700569 2.194851 -0.516990 13 1 0 2.634312 0.046395 -0.876515 14 1 0 0.973255 -0.061306 -1.461790 15 6 0 -1.529488 -0.064191 -0.854429 16 1 0 -2.297554 -0.008284 -1.625707 17 6 0 -1.276306 1.199678 -0.213820 18 1 0 -2.198807 1.805020 -0.138052 19 3 0 -0.861994 -0.300659 1.799574 20 1 0 1.708926 -0.929729 1.406623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409005 0.000000 3 C 3.292026 3.438364 0.000000 4 C 2.562400 1.502465 3.268697 0.000000 5 C 3.615476 3.369784 1.497386 2.560068 0.000000 6 C 2.946856 2.564603 2.585754 1.535472 1.529477 7 H 1.104627 2.122707 4.352908 3.392582 4.686213 8 H 4.307173 3.743672 2.147319 2.755062 1.109244 9 H 2.119628 1.086048 4.493336 2.152176 4.380634 10 H 4.313806 4.420568 1.094912 4.203091 2.150810 11 H 3.174493 2.117502 4.321794 1.115086 3.450295 12 H 4.446610 4.364536 2.102913 3.489458 1.116642 13 H 3.926315 3.446757 3.490828 2.168584 2.159109 14 H 2.535286 2.675175 2.788048 2.179737 2.171756 15 C 1.374373 2.524793 2.554102 3.315926 3.305848 16 H 2.108348 3.452980 3.381675 4.316696 4.215788 17 C 2.543424 3.199120 1.349752 3.575713 2.579007 18 H 3.350428 4.137814 2.086452 4.648450 3.506778 19 Li 2.562548 2.141876 2.606257 2.757717 3.195481 20 H 3.391714 2.178165 3.434839 1.107660 2.683948 6 7 8 9 10 6 C 0.000000 7 H 3.876491 0.000000 8 H 2.169976 5.391817 0.000000 9 H 3.469212 2.351157 4.631189 0.000000 10 H 3.520825 5.357753 2.439666 5.437770 0.000000 11 H 2.150361 3.746237 3.605429 2.321407 5.266412 12 H 2.151890 5.465149 1.766398 5.383084 2.456902 13 H 1.106779 4.752216 2.552783 4.194881 4.297588 14 H 1.110149 3.325510 3.089241 3.594899 3.813004 15 C 3.127809 2.091256 4.165576 3.411734 3.484170 16 H 4.027784 2.336855 5.149298 4.211561 4.195458 17 C 3.097755 3.457202 3.372928 4.213717 2.098257 18 H 4.187516 4.098027 4.219548 5.080539 2.347360 19 Li 3.398940 3.447787 3.292561 2.788200 3.192803 20 H 2.180231 4.264793 2.417652 2.643439 4.164405 11 12 13 14 15 11 H 0.000000 12 H 4.223128 0.000000 13 H 2.308418 2.370021 0.000000 14 H 2.646631 2.551838 1.764442 0.000000 15 C 4.123464 3.956059 4.165326 2.575387 0.000000 16 H 5.021794 4.697663 4.988745 3.275343 1.089918 17 C 4.580838 3.153421 4.130637 2.864967 1.439390 18 H 5.664380 3.937092 5.195876 3.911194 2.110719 19 Li 3.766552 4.261545 4.416566 3.749923 2.746851 20 H 1.753010 3.669245 2.649883 3.085963 4.043369 16 17 18 19 20 16 H 0.000000 17 C 2.120270 0.000000 18 H 2.347539 1.105978 0.000000 19 Li 3.725434 2.544880 3.158377 0.000000 20 H 5.108421 4.008967 5.013507 2.675775 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2308336 2.1350068 1.4155259 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8640920593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000714 -0.000161 0.000279 Rot= 1.000000 -0.000021 0.000162 0.000020 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425564278452E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.22D-02 Max=1.09D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.92D-03 Max=3.11D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.36D-04 Max=6.14D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.59D-05 Max=9.69D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.11D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.37D-06 Max=2.14D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.48D-07 Max=2.96D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 39 RMS=6.89D-08 Max=6.84D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=1.03D-08 Max=7.24D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=1.29D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673287 -0.000529360 0.000429634 2 6 0.000464623 -0.001721887 -0.002031605 3 6 -0.000521277 0.000752797 -0.000564617 4 6 -0.000029589 -0.000564014 0.000245851 5 6 -0.000402352 -0.000108877 0.001819782 6 6 -0.000222563 0.000193108 0.001252258 7 1 -0.000230738 0.000011900 0.000178642 8 1 -0.000160491 -0.000078212 0.000215696 9 1 0.000063826 -0.000160889 -0.000238363 10 1 -0.000060594 0.000143514 -0.000258569 11 1 0.000078592 0.000019893 0.000033775 12 1 0.000101299 -0.000013385 0.000261653 13 1 -0.000019915 0.000042933 0.000101118 14 1 -0.000017468 0.000055709 0.000095691 15 6 -0.001000256 -0.000114152 0.000935632 16 1 -0.000223908 -0.000105011 0.000241794 17 6 -0.000177109 0.000547454 -0.001597570 18 1 0.000062581 0.000146565 -0.000348705 19 3 0.003049710 0.001589610 -0.000831002 20 1 -0.000081085 -0.000107697 0.000058907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049710 RMS 0.000740891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.004934711 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17857 NET REACTION COORDINATE UP TO THIS POINT = 9.28925 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038378 -1.311963 -0.547518 2 6 0 -0.055282 -1.702737 0.380252 3 6 0 -0.169709 1.742589 0.332576 4 6 0 1.345244 -1.159326 0.386076 5 6 0 1.271544 1.388265 0.134024 6 6 0 1.579612 0.047249 -0.533885 7 1 0 -1.589933 -2.148380 -1.013491 8 1 0 1.817673 1.459946 1.096784 9 1 0 -0.079178 -2.745596 0.682564 10 1 0 -0.273409 2.700932 0.851526 11 1 0 2.015137 -1.979726 0.037068 12 1 0 1.705399 2.194748 -0.505055 13 1 0 2.633516 0.048585 -0.871950 14 1 0 0.972518 -0.058564 -1.457503 15 6 0 -1.533362 -0.064768 -0.850741 16 1 0 -2.308875 -0.013386 -1.615199 17 6 0 -1.276832 1.201836 -0.220188 18 1 0 -2.196722 1.812804 -0.154592 19 3 0 -0.842400 -0.289743 1.793830 20 1 0 1.705659 -0.934884 1.409221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407103 0.000000 3 C 3.295367 3.447556 0.000000 4 C 2.564479 1.502266 3.273997 0.000000 5 C 3.618214 3.372742 1.497390 2.561090 0.000000 6 C 2.949834 2.563392 2.585547 1.535278 1.529487 7 H 1.104960 2.120441 4.355293 3.398865 4.691769 8 H 4.306303 3.744856 2.147926 2.754793 1.109190 9 H 2.118601 1.086056 4.502720 2.152472 4.383395 10 H 4.318082 4.434184 1.094753 4.211684 2.150532 11 H 3.179875 2.116868 4.326257 1.115176 3.450463 12 H 4.452768 4.367397 2.102880 3.489074 1.116722 13 H 3.929269 3.444528 3.489785 2.168253 2.159095 14 H 2.538265 2.671521 2.784460 2.179308 2.171563 15 C 1.375664 2.526462 2.554668 3.318757 3.308861 16 H 2.107227 3.451726 3.384273 4.320980 4.224192 17 C 2.546211 3.207687 1.350438 3.580213 2.579620 18 H 3.355640 4.151006 2.085916 4.655256 3.506052 19 Li 2.562275 2.148095 2.591940 2.742943 3.168505 20 H 3.391276 2.179286 3.441661 1.107745 2.685443 6 7 8 9 10 6 C 0.000000 7 H 3.885463 0.000000 8 H 2.170591 5.393057 0.000000 9 H 3.468619 2.348542 4.632085 0.000000 10 H 3.520665 5.359790 2.443936 5.452609 0.000000 11 H 2.150418 3.758809 3.604627 2.321502 5.273457 12 H 2.151373 5.475443 1.765907 5.385365 2.451983 13 H 1.106798 4.762794 2.556062 4.193169 4.295990 14 H 1.110329 3.336260 3.089424 3.592505 3.807725 15 C 3.131062 2.090724 4.164978 3.413578 3.483431 16 H 4.036489 2.331765 5.153053 4.209066 4.194684 17 C 3.096894 3.457067 3.372981 4.222742 2.098265 18 H 4.185898 4.098400 4.219694 5.095472 2.345245 19 Li 3.376087 3.448825 3.259337 2.801542 3.186821 20 H 2.180856 4.266501 2.417721 2.644305 4.176948 11 12 13 14 15 11 H 0.000000 12 H 4.220909 0.000000 13 H 2.307109 2.366860 0.000000 14 H 2.647954 2.553759 1.764445 0.000000 15 C 4.128815 3.964150 4.168473 2.578300 0.000000 16 H 5.029270 4.714092 4.998348 3.285490 1.090163 17 C 4.585365 3.156062 4.128632 2.859918 1.437946 18 H 5.670958 3.936401 5.192135 3.904315 2.109489 19 Li 3.756031 4.236608 4.393500 3.730756 2.742590 20 H 1.752220 3.668658 2.651768 3.086023 4.044229 16 17 18 19 20 16 H 0.000000 17 C 2.118474 0.000000 18 H 2.341137 1.106247 0.000000 19 Li 3.721344 2.543582 3.170369 0.000000 20 H 5.110064 4.014448 5.022337 2.656451 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342950 2.1355392 1.4124671 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8279257097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000687 -0.000187 0.000299 Rot= 1.000000 -0.000026 0.000148 0.000019 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.421986251094E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.11D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.94D-03 Max=3.13D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.38D-04 Max=6.22D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.65D-05 Max=9.71D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.10D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.37D-06 Max=2.13D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.53D-07 Max=2.90D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 39 RMS=6.93D-08 Max=6.85D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=1.04D-08 Max=7.37D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669780 -0.000524373 0.000548323 2 6 0.000504974 -0.001590114 -0.001952584 3 6 -0.000513431 0.000615807 -0.000439763 4 6 0.000053373 -0.000572914 0.000100840 5 6 -0.000396774 -0.000151111 0.001845552 6 6 -0.000167636 0.000222101 0.001162871 7 1 -0.000229682 0.000012096 0.000204753 8 1 -0.000155540 -0.000085051 0.000214225 9 1 0.000066222 -0.000147746 -0.000217671 10 1 -0.000058879 0.000125411 -0.000238249 11 1 0.000073569 0.000014713 0.000006186 12 1 0.000092856 -0.000011082 0.000267708 13 1 -0.000015606 0.000049928 0.000093854 14 1 -0.000013173 0.000061542 0.000088682 15 6 -0.001000106 -0.000113463 0.000929969 16 1 -0.000220414 -0.000109486 0.000245768 17 6 -0.000147097 0.000524417 -0.001663828 18 1 0.000075796 0.000146014 -0.000363731 19 3 0.002781854 0.001651114 -0.000876245 20 1 -0.000060526 -0.000117801 0.000043342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781854 RMS 0.000715545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.005599259 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17858 NET REACTION COORDINATE UP TO THIS POINT = 9.46783 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041103 -1.313953 -0.545118 2 6 0 -0.053098 -1.708997 0.372555 3 6 0 -0.171808 1.744770 0.330980 4 6 0 1.345617 -1.161634 0.386219 5 6 0 1.269964 1.387519 0.141541 6 6 0 1.579025 0.048207 -0.529344 7 1 0 -1.601952 -2.148717 -1.003701 8 1 0 1.810555 1.455662 1.107615 9 1 0 -0.075961 -2.752576 0.672605 10 1 0 -0.276538 2.707598 0.840982 11 1 0 2.018708 -1.979304 0.036654 12 1 0 1.710021 2.194754 -0.492472 13 1 0 2.632883 0.051156 -0.867592 14 1 0 0.971925 -0.055470 -1.453415 15 6 0 -1.537332 -0.065370 -0.846959 16 1 0 -2.320447 -0.018849 -1.604279 17 6 0 -1.277234 1.203969 -0.226997 18 1 0 -2.194154 1.820929 -0.172320 19 3 0 -0.823954 -0.278119 1.787647 20 1 0 1.703205 -0.940642 1.411194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405111 0.000000 3 C 3.298335 3.456057 0.000000 4 C 2.566520 1.502065 3.279149 0.000000 5 C 3.620841 3.375244 1.497405 2.561986 0.000000 6 C 2.953100 2.562228 2.585324 1.535074 1.529497 7 H 1.105296 2.118107 4.357284 3.405051 4.697281 8 H 4.305142 3.745475 2.148607 2.754417 1.109135 9 H 2.117542 1.086099 4.511321 2.152672 4.385651 10 H 4.321887 4.446984 1.094581 4.220089 2.150231 11 H 3.184901 2.116194 4.330556 1.115272 3.450669 12 H 4.458978 4.369913 2.102817 3.488586 1.116804 13 H 3.932644 3.442470 3.488724 2.167939 2.159112 14 H 2.541862 2.668143 2.780837 2.178876 2.171388 15 C 1.377066 2.528176 2.555153 3.321735 3.311938 16 H 2.106142 3.450411 3.387068 4.325282 4.232825 17 C 2.548900 3.216107 1.351211 3.584893 2.580258 18 H 3.360951 4.164299 2.085424 4.662363 3.505206 19 Li 2.561621 2.155021 2.576675 2.729768 3.141418 20 H 3.390833 2.180308 3.448764 1.107826 2.687015 6 7 8 9 10 6 C 0.000000 7 H 3.894881 0.000000 8 H 2.171214 5.393923 0.000000 9 H 3.468147 2.345911 4.632218 0.000000 10 H 3.520407 5.361285 2.448345 5.466451 0.000000 11 H 2.150460 3.770970 3.604064 2.321641 5.280355 12 H 2.150857 5.486006 1.765402 5.387320 2.446941 13 H 1.106814 4.774075 2.559356 4.191773 4.294256 14 H 1.110507 3.347949 3.089610 3.590600 3.802296 15 C 3.134559 2.090234 4.164402 3.415517 3.482542 16 H 4.045474 2.326643 5.156911 4.206564 4.194089 17 C 3.096032 3.456763 3.373274 4.231618 2.098302 18 H 4.184123 4.098779 4.220112 5.110537 2.343121 19 Li 3.353989 3.449064 3.226310 2.815271 3.179677 20 H 2.181497 4.267930 2.417841 2.644627 4.189771 11 12 13 14 15 11 H 0.000000 12 H 4.218771 0.000000 13 H 2.306002 2.363769 0.000000 14 H 2.649000 2.555720 1.764466 0.000000 15 C 4.133925 3.972295 4.171894 2.581522 0.000000 16 H 5.036299 4.730838 5.008302 3.296030 1.090397 17 C 4.589768 3.158452 4.126543 2.854645 1.436393 18 H 5.677468 3.935076 5.188043 3.896938 2.108240 19 Li 3.747096 4.211303 4.371320 3.712039 2.737758 20 H 1.751491 3.668065 2.653456 3.086143 4.045545 16 17 18 19 20 16 H 0.000000 17 C 2.116715 0.000000 18 H 2.334789 1.106513 0.000000 19 Li 3.716433 2.541818 3.181968 0.000000 20 H 5.112001 4.020702 5.032216 2.639543 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2375988 2.1363389 1.4094067 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7927616865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000656 -0.000210 0.000314 Rot= 1.000000 -0.000030 0.000134 0.000018 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.418511978808E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.23D-02 Max=1.14D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.96D-03 Max=3.14D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.40D-04 Max=6.29D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.71D-05 Max=9.72D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.42D-05 Max=1.08D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.36D-06 Max=2.12D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.58D-07 Max=2.84D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 39 RMS=7.03D-08 Max=6.83D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=7.46D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=1.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668309 -0.000522397 0.000654743 2 6 0.000538156 -0.001483211 -0.001887621 3 6 -0.000506219 0.000504389 -0.000336495 4 6 0.000122198 -0.000578386 -0.000026572 5 6 -0.000391576 -0.000186367 0.001869837 6 6 -0.000125818 0.000249408 0.001084241 7 1 -0.000228055 0.000012854 0.000227859 8 1 -0.000151712 -0.000091717 0.000213291 9 1 0.000068513 -0.000137172 -0.000200791 10 1 -0.000057260 0.000110831 -0.000221957 11 1 0.000069589 0.000011022 -0.000017464 12 1 0.000086332 -0.000009210 0.000273948 13 1 -0.000012538 0.000056038 0.000087146 14 1 -0.000010160 0.000067051 0.000082776 15 6 -0.000995047 -0.000111523 0.000926903 16 1 -0.000216150 -0.000112573 0.000248890 17 6 -0.000114879 0.000502178 -0.001723836 18 1 0.000088833 0.000144380 -0.000377486 19 3 0.002547936 0.001700299 -0.000906970 20 1 -0.000043833 -0.000125894 0.000029558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547936 RMS 0.000696997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 24 Maximum DWI gradient std dev = 0.006248576 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17860 NET REACTION COORDINATE UP TO THIS POINT = 9.64643 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043882 -1.315973 -0.542248 2 6 0 -0.050733 -1.715001 0.364929 3 6 0 -0.173915 1.746588 0.329738 4 6 0 1.346249 -1.164013 0.385877 5 6 0 1.268367 1.386626 0.149323 6 6 0 1.578574 0.049296 -0.525007 7 1 0 -1.614276 -2.149138 -0.992699 8 1 0 1.803440 1.450971 1.118661 9 1 0 -0.072547 -2.759205 0.663155 10 1 0 -0.279661 2.713736 0.830882 11 1 0 2.022153 -1.979009 0.035179 12 1 0 1.714470 2.194860 -0.479314 13 1 0 2.632374 0.054064 -0.863458 14 1 0 0.971432 -0.052049 -1.449520 15 6 0 -1.541354 -0.065987 -0.843099 16 1 0 -2.332136 -0.024583 -1.593035 17 6 0 -1.277497 1.206058 -0.234190 18 1 0 -2.191103 1.829289 -0.191090 19 3 0 -0.806639 -0.265932 1.781150 20 1 0 1.701447 -0.946890 1.412589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403046 0.000000 3 C 3.300982 3.463959 0.000000 4 C 2.568508 1.501861 3.284151 0.000000 5 C 3.623369 3.377366 1.497431 2.562768 0.000000 6 C 2.956607 2.561127 2.585074 1.534862 1.529510 7 H 1.105631 2.115726 4.358918 3.411108 4.702709 8 H 4.303700 3.745590 2.149354 2.753931 1.109081 9 H 2.116461 1.086175 4.519249 2.152790 4.387481 10 H 4.325283 4.459062 1.094396 4.228303 2.149915 11 H 3.189609 2.115488 4.334692 1.115372 3.450902 12 H 4.465245 4.372151 2.102739 3.488003 1.116886 13 H 3.936373 3.440580 3.487638 2.167641 2.159158 14 H 2.546004 2.665044 2.777170 2.178448 2.171233 15 C 1.378570 2.529927 2.555556 3.324800 3.315045 16 H 2.105098 3.449048 3.389988 4.329539 4.241573 17 C 2.551493 3.224357 1.352065 3.589674 2.580912 18 H 3.366319 4.177599 2.084982 4.669648 3.504250 19 Li 2.560673 2.162609 2.560697 2.718136 3.114395 20 H 3.390345 2.181220 3.456063 1.107901 2.688624 6 7 8 9 10 6 C 0.000000 7 H 3.904630 0.000000 8 H 2.171843 5.394387 0.000000 9 H 3.467795 2.343281 4.631672 0.000000 10 H 3.520044 5.362293 2.452896 5.479426 0.000000 11 H 2.150487 3.782736 3.603683 2.321815 5.287093 12 H 2.150349 5.496766 1.764883 5.389009 2.441803 13 H 1.106828 4.785900 2.562670 4.190659 4.292388 14 H 1.110683 3.360410 3.089799 3.589148 3.796713 15 C 3.138220 2.089788 4.163810 3.417545 3.481514 16 H 4.054601 2.321521 5.160769 4.204080 4.193616 17 C 3.095127 3.456313 3.373775 4.240335 2.098368 18 H 4.182146 4.099170 4.220776 5.125651 2.341001 19 Li 3.332712 3.448620 3.193612 2.829349 3.171614 20 H 2.182146 4.269055 2.417960 2.644464 4.202779 11 12 13 14 15 11 H 0.000000 12 H 4.216700 0.000000 13 H 2.305061 2.360746 0.000000 14 H 2.649816 2.557734 1.764500 0.000000 15 C 4.138793 3.980473 4.175505 2.584963 0.000000 16 H 5.042885 4.747770 5.018449 3.306797 1.090621 17 C 4.594007 3.160646 4.124337 2.849129 1.434744 18 H 5.683825 3.933220 5.183574 3.889049 2.106979 19 Li 3.739667 4.185831 4.350076 3.693848 2.732483 20 H 1.750823 3.667432 2.654981 3.086314 4.047206 16 17 18 19 20 16 H 0.000000 17 C 2.114994 0.000000 18 H 2.328558 1.106775 0.000000 19 Li 3.710864 2.539696 3.193184 0.000000 20 H 5.114119 4.027551 5.042906 2.624888 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2407581 2.1373305 1.4063633 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7586705451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000623 -0.000227 0.000324 Rot= 1.000000 -0.000034 0.000121 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.415113303701E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.16D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=1.98D-03 Max=3.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.42D-04 Max=6.37D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.77D-05 Max=9.70D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.41D-05 Max=1.05D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.36D-06 Max=2.09D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.62D-07 Max=2.76D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 39 RMS=7.12D-08 Max=6.77D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=7.49D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=1.26D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668758 -0.000522344 0.000749416 2 6 0.000564892 -0.001398191 -0.001835839 3 6 -0.000499082 0.000415706 -0.000253190 4 6 0.000177526 -0.000580477 -0.000136752 5 6 -0.000386811 -0.000214621 0.001890746 6 6 -0.000094889 0.000274768 0.001016106 7 1 -0.000225936 0.000014030 0.000247942 8 1 -0.000148781 -0.000097867 0.000212561 9 1 0.000070751 -0.000128839 -0.000187543 10 1 -0.000055665 0.000099218 -0.000209210 11 1 0.000066496 0.000008680 -0.000037252 12 1 0.000081330 -0.000007756 0.000279947 13 1 -0.000010442 0.000061282 0.000081150 14 1 -0.000008115 0.000072112 0.000077847 15 6 -0.000985815 -0.000108576 0.000926047 16 1 -0.000211290 -0.000114332 0.000251038 17 6 -0.000081048 0.000480477 -0.001776480 18 1 0.000101421 0.000141789 -0.000389714 19 3 0.002344926 0.001737050 -0.000924378 20 1 -0.000030708 -0.000132109 0.000017557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344926 RMS 0.000683487 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= -0.0000133753 Current lowest Hessian eigenvalue = 0.0000000365 Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 25 Maximum DWI gradient std dev = 0.006842125 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 9.82504 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046707 -1.318020 -0.538952 2 6 0 -0.048220 -1.720787 0.357371 3 6 0 -0.176016 1.748107 0.328794 4 6 0 1.347094 -1.166436 0.385102 5 6 0 1.266759 1.385615 0.157316 6 6 0 1.578226 0.050505 -0.520865 7 1 0 -1.626810 -2.149613 -0.980637 8 1 0 1.796330 1.445917 1.129869 9 1 0 -0.068952 -2.765546 0.654119 10 1 0 -0.282758 2.719430 0.821143 11 1 0 2.025498 -1.978796 0.032791 12 1 0 1.718785 2.195051 -0.465658 13 1 0 2.631954 0.057262 -0.859542 14 1 0 0.971006 -0.048332 -1.445804 15 6 0 -1.545393 -0.066608 -0.839172 16 1 0 -2.343827 -0.030501 -1.581546 17 6 0 -1.277611 1.208088 -0.241706 18 1 0 -2.187575 1.837788 -0.210760 19 3 0 -0.790395 -0.253319 1.774457 20 1 0 1.700254 -0.953520 1.413470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400926 0.000000 3 C 3.303365 3.471365 0.000000 4 C 2.570434 1.501657 3.289012 0.000000 5 C 3.625818 3.379190 1.497467 2.563456 0.000000 6 C 2.960314 2.560097 2.584790 1.534648 1.529529 7 H 1.105962 2.113315 4.360233 3.417013 4.708026 8 H 4.301996 3.745282 2.150161 2.753340 1.109028 9 H 2.115362 1.086283 4.526628 2.152837 4.388972 10 H 4.328334 4.470528 1.094198 4.236332 2.149589 11 H 3.194050 2.114764 4.338674 1.115474 3.451152 12 H 4.471575 4.374182 2.102661 3.487340 1.116964 13 H 3.940396 3.438846 3.486516 2.167358 2.159230 14 H 2.550618 2.662211 2.773455 2.178030 2.171098 15 C 1.380164 2.531709 2.555881 3.327904 3.318153 16 H 2.104098 3.447648 3.392970 4.333699 4.250336 17 C 2.553996 3.232430 1.352997 3.594486 2.581579 18 H 3.371708 4.190832 2.084593 4.676997 3.503194 19 Li 2.559520 2.170811 2.544231 2.707941 3.087578 20 H 3.389780 2.182019 3.463481 1.107970 2.690240 6 7 8 9 10 6 C 0.000000 7 H 3.914608 0.000000 8 H 2.172480 5.394438 0.000000 9 H 3.467553 2.340667 4.630555 0.000000 10 H 3.519575 5.362878 2.457592 5.491682 0.000000 11 H 2.150499 3.794149 3.603437 2.322013 5.293663 12 H 2.149856 5.507659 1.764347 5.390494 2.436597 13 H 1.106838 4.798127 2.566006 4.189786 4.290383 14 H 1.110855 3.373486 3.089990 3.588097 3.790974 15 C 3.141978 2.089390 4.163168 3.419658 3.480359 16 H 4.063755 2.316428 5.164541 4.201634 4.193213 17 C 3.094145 3.455736 3.374447 4.248897 2.098460 18 H 4.179929 4.099578 4.221653 5.140746 2.338898 19 Li 3.312276 3.447617 3.161336 2.843751 3.162870 20 H 2.182798 4.269864 2.418048 2.643888 4.215893 11 12 13 14 15 11 H 0.000000 12 H 4.214679 0.000000 13 H 2.304252 2.357788 0.000000 14 H 2.650450 2.559810 1.764540 0.000000 15 C 4.143434 3.988667 4.179232 2.588551 0.000000 16 H 5.049053 4.764777 5.028656 3.317659 1.090834 17 C 4.598054 3.162694 4.121992 2.843364 1.433012 18 H 5.689957 3.930936 5.178711 3.880647 2.105712 19 Li 3.733620 4.160362 4.329767 3.676226 2.726892 20 H 1.750215 3.666737 2.656375 3.086522 4.049103 16 17 18 19 20 16 H 0.000000 17 C 2.113313 0.000000 18 H 2.322493 1.107030 0.000000 19 Li 3.704801 2.537322 3.204049 0.000000 20 H 5.116315 4.034828 5.054180 2.612264 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2437918 2.1384397 1.4033484 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7256168096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000591 -0.000240 0.000329 Rot= 1.000000 -0.000038 0.000110 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.411770899471E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.24D-02 Max=1.19D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.00D-03 Max=3.17D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.43D-04 Max=6.43D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.81D-05 Max=9.67D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.41D-05 Max=1.04D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.35D-06 Max=2.05D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.65D-07 Max=2.74D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 39 RMS=7.18D-08 Max=6.65D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=7.45D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.24D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670682 -0.000523154 0.000832943 2 6 0.000585766 -0.001331261 -0.001795197 3 6 -0.000491396 0.000346808 -0.000187973 4 6 0.000220534 -0.000579421 -0.000230907 5 6 -0.000382319 -0.000236056 0.001906509 6 6 -0.000072605 0.000297988 0.000957540 7 1 -0.000223271 0.000015490 0.000265017 8 1 -0.000146507 -0.000103241 0.000211728 9 1 0.000072934 -0.000122370 -0.000177560 10 1 -0.000054012 0.000090019 -0.000199448 11 1 0.000064139 0.000007474 -0.000053468 12 1 0.000077489 -0.000006681 0.000285325 13 1 -0.000009061 0.000065698 0.000075935 14 1 -0.000006745 0.000076639 0.000073734 15 6 -0.000972948 -0.000104906 0.000926797 16 1 -0.000205894 -0.000114834 0.000252111 17 6 -0.000046248 0.000458905 -0.001820519 18 1 0.000113342 0.000138278 -0.000400128 19 3 0.002168205 0.001761263 -0.000929685 20 1 -0.000020720 -0.000136636 0.000007246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168205 RMS 0.000673240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.007361410 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 10.00366 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049575 -1.320093 -0.535276 2 6 0 -0.045589 -1.726398 0.349863 3 6 0 -0.178101 1.749391 0.328085 4 6 0 1.348104 -1.168885 0.383947 5 6 0 1.265146 1.384513 0.165474 6 6 0 1.577953 0.051825 -0.516899 7 1 0 -1.639473 -2.150112 -0.967659 8 1 0 1.789223 1.440549 1.141196 9 1 0 -0.065188 -2.771667 0.645390 10 1 0 -0.285812 2.724765 0.811672 11 1 0 2.028769 -1.978622 0.029634 12 1 0 1.723000 2.195313 -0.451574 13 1 0 2.631594 0.060707 -0.855823 14 1 0 0.970624 -0.044351 -1.442248 15 6 0 -1.549421 -0.067223 -0.835186 16 1 0 -2.355432 -0.036525 -1.569878 17 6 0 -1.277570 1.210050 -0.249494 18 1 0 -2.183580 1.846343 -0.231198 19 3 0 -0.775135 -0.240403 1.767669 20 1 0 1.699499 -0.960439 1.413902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398765 0.000000 3 C 3.305540 3.478383 0.000000 4 C 2.572295 1.501453 3.293746 0.000000 5 C 3.628205 3.380797 1.497512 2.564070 0.000000 6 C 2.964186 2.559148 2.584465 1.534434 1.529555 7 H 1.106285 2.110892 4.361272 3.422757 4.713213 8 H 4.300055 3.744635 2.151022 2.752663 1.108977 9 H 2.114251 1.086420 4.533586 2.152826 4.390209 10 H 4.331106 4.481498 1.093989 4.244189 2.149260 11 H 3.198278 2.114030 4.342515 1.115579 3.451412 12 H 4.477974 4.376074 2.102594 3.486613 1.117039 13 H 3.944663 3.437256 3.485353 2.167089 2.159326 14 H 2.555644 2.659630 2.769686 2.177626 2.170982 15 C 1.381837 2.533518 2.556131 3.331005 3.321241 16 H 2.103143 3.446223 3.395958 4.337725 4.259035 17 C 2.556418 3.240329 1.354001 3.599270 2.582255 18 H 3.377092 4.203940 2.084261 4.684314 3.502049 19 Li 2.558242 2.179586 2.527475 2.699058 3.061066 20 H 3.389108 2.182705 3.470960 1.108032 2.691846 6 7 8 9 10 6 C 0.000000 7 H 3.924734 0.000000 8 H 2.173124 5.394077 0.000000 9 H 3.467410 2.338082 4.628977 0.000000 10 H 3.518996 5.363101 2.462431 5.503371 0.000000 11 H 2.150499 3.805260 3.603287 2.322226 5.300068 12 H 2.149383 5.518631 1.763795 5.391830 2.431344 13 H 1.106846 4.810639 2.569365 4.189107 4.288240 14 H 1.111021 3.387045 3.090180 3.587393 3.785074 15 C 3.145782 2.089039 4.162452 3.421851 3.479087 16 H 4.072848 2.311389 5.168156 4.199242 4.192831 17 C 3.093057 3.455058 3.375258 4.257318 2.098576 18 H 4.177446 4.100010 4.222712 5.155774 2.336820 19 Li 3.292669 3.446170 3.129536 2.858467 3.153663 20 H 2.183448 4.270350 2.418090 2.642968 4.229051 11 12 13 14 15 11 H 0.000000 12 H 4.212693 0.000000 13 H 2.303539 2.354889 0.000000 14 H 2.650945 2.561952 1.764583 0.000000 15 C 4.147867 3.996869 4.183023 2.592233 0.000000 16 H 5.054839 4.781769 5.038825 3.328513 1.091040 17 C 4.601893 3.164649 4.119489 2.837351 1.431211 18 H 5.695812 3.928322 5.173447 3.871740 2.104447 19 Li 3.728814 4.135024 4.310358 3.659190 2.721096 20 H 1.749661 3.665968 2.657667 3.086757 4.051137 16 17 18 19 20 16 H 0.000000 17 C 2.111670 0.000000 18 H 2.316633 1.107275 0.000000 19 Li 3.698394 2.534797 3.214606 0.000000 20 H 5.118499 4.042382 5.065835 2.601426 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2467191 2.1395986 1.4003674 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6934752195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000559 -0.000250 0.000330 Rot= 1.000000 -0.000040 0.000101 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.408473905006E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.25D-02 Max=1.21D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.02D-03 Max=3.18D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.44D-04 Max=6.49D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.84D-05 Max=9.61D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.40D-05 Max=1.04D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.34D-06 Max=2.00D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.67D-07 Max=2.76D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 37 RMS=7.22D-08 Max=6.47D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=7.34D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.26D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673386 -0.000523845 0.000905843 2 6 0.000601118 -0.001278223 -0.001762771 3 6 -0.000482523 0.000294898 -0.000139068 4 6 0.000252689 -0.000575511 -0.000310753 5 6 -0.000377768 -0.000251005 0.001915512 6 6 -0.000056881 0.000318924 0.000907163 7 1 -0.000219898 0.000017123 0.000279081 8 1 -0.000144667 -0.000107674 0.000210528 9 1 0.000075015 -0.000117372 -0.000170357 10 1 -0.000052219 0.000082730 -0.000192099 11 1 0.000062353 0.000007171 -0.000066527 12 1 0.000074505 -0.000005943 0.000289770 13 1 -0.000008172 0.000069332 0.000071495 14 1 -0.000005798 0.000080576 0.000070262 15 6 -0.000956725 -0.000100812 0.000928337 16 1 -0.000199918 -0.000114147 0.000252000 17 6 -0.000011146 0.000437013 -0.001854544 18 1 0.000124433 0.000133813 -0.000408407 19 3 0.002012367 0.001772631 -0.000923932 20 1 -0.000013380 -0.000139678 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012367 RMS 0.000664602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 17 Maximum DWI gradient std dev = 0.007806374 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 10.18229 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052486 -1.322191 -0.531259 2 6 0 -0.042863 -1.731873 0.342386 3 6 0 -0.180162 1.750501 0.327553 4 6 0 1.349243 -1.171344 0.382462 5 6 0 1.263529 1.383345 0.173762 6 6 0 1.577734 0.053247 -0.513087 7 1 0 -1.652199 -2.150613 -0.953894 8 1 0 1.782108 1.434912 1.152610 9 1 0 -0.061264 -2.777632 0.636859 10 1 0 -0.288808 2.729820 0.802380 11 1 0 2.031992 -1.978451 0.025837 12 1 0 1.727148 2.195631 -0.437120 13 1 0 2.631276 0.064364 -0.852272 14 1 0 0.970271 -0.040132 -1.438828 15 6 0 -1.553422 -0.067829 -0.831142 16 1 0 -2.366886 -0.042591 -1.558082 17 6 0 -1.277373 1.211934 -0.257506 18 1 0 -2.179132 1.854881 -0.252291 19 3 0 -0.760769 -0.227283 1.760869 20 1 0 1.699070 -0.967577 1.413946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396580 0.000000 3 C 3.307559 3.485111 0.000000 4 C 2.574091 1.501252 3.298374 0.000000 5 C 3.630552 3.382260 1.497564 2.564633 0.000000 6 C 2.968201 2.558286 2.584094 1.534223 1.529590 7 H 1.106598 2.108471 4.362075 3.428333 4.718256 8 H 4.297901 3.743729 2.151933 2.751921 1.108930 9 H 2.113132 1.086583 4.540241 2.152767 4.391271 10 H 4.333658 4.492081 1.093769 4.251897 2.148931 11 H 3.202349 2.113298 4.346233 1.115683 3.451680 12 H 4.484451 4.377883 2.102546 3.485836 1.117107 13 H 3.949138 3.435797 3.484140 2.166830 2.159442 14 H 2.561036 2.657284 2.765858 2.177236 2.170884 15 C 1.383579 2.535350 2.556314 3.334073 3.324297 16 H 2.102234 3.444784 3.398906 4.341591 4.267610 17 C 2.558770 3.248059 1.355072 3.603982 2.582936 18 H 3.382446 4.216882 2.083986 4.691522 3.500826 19 Li 2.556907 2.188898 2.510603 2.691358 3.034932 20 H 3.388309 2.183282 3.478464 1.108088 2.693434 6 7 8 9 10 6 C 0.000000 7 H 3.934944 0.000000 8 H 2.173778 5.393312 0.000000 9 H 3.467357 2.335535 4.627044 0.000000 10 H 3.518306 5.363019 2.467416 5.514635 0.000000 11 H 2.150486 3.816121 3.603208 2.322446 5.306313 12 H 2.148931 5.529637 1.763223 5.393069 2.426066 13 H 1.106852 4.823341 2.572749 4.188582 4.285956 14 H 1.111183 3.400977 3.090370 3.586983 3.779012 15 C 3.149596 2.088735 4.161642 3.424119 3.477713 16 H 4.081817 2.306422 5.171558 4.196917 4.192428 17 C 3.091846 3.454298 3.376177 4.265612 2.098713 18 H 4.174678 4.100475 4.223925 5.170699 2.334775 19 Li 3.273861 3.444385 3.098240 2.873497 3.144186 20 H 2.184093 4.270509 2.418087 2.641768 4.242219 11 12 13 14 15 11 H 0.000000 12 H 4.210727 0.000000 13 H 2.302892 2.352041 0.000000 14 H 2.651335 2.564161 1.764626 0.000000 15 C 4.152118 4.005078 4.186839 2.595973 0.000000 16 H 5.060285 4.798678 5.048885 3.339289 1.091239 17 C 4.605512 3.166555 4.116820 2.831095 1.429355 18 H 5.701347 3.925468 5.167781 3.862342 2.103187 19 Li 3.725110 4.109915 4.291798 3.642745 2.715188 20 H 1.749157 3.665122 2.658882 3.087009 4.053230 16 17 18 19 20 16 H 0.000000 17 C 2.110064 0.000000 18 H 2.311004 1.107509 0.000000 19 Li 3.691769 2.532205 3.224899 0.000000 20 H 5.120601 4.050091 5.077703 2.592142 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2495567 2.1407492 1.3974208 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6620548158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000529 -0.000256 0.000328 Rot= 1.000000 -0.000043 0.000094 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405219090434E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.25D-02 Max=1.24D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.03D-03 Max=3.18D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.44D-04 Max=6.53D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.86D-05 Max=9.52D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.40D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.34D-06 Max=1.94D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.68D-07 Max=2.74D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 37 RMS=7.24D-08 Max=6.22D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=7.13D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675987 -0.000523453 0.000968330 2 6 0.000611019 -0.001234817 -0.001735057 3 6 -0.000471823 0.000257539 -0.000105005 4 6 0.000275490 -0.000569025 -0.000378164 5 6 -0.000372713 -0.000259900 0.001916303 6 6 -0.000045898 0.000337449 0.000863325 7 1 -0.000215584 0.000018830 0.000290140 8 1 -0.000143068 -0.000111073 0.000208732 9 1 0.000076900 -0.000113425 -0.000165358 10 1 -0.000050211 0.000076916 -0.000186617 11 1 0.000060967 0.000007545 -0.000076892 12 1 0.000072135 -0.000005504 0.000293040 13 1 -0.000007595 0.000072228 0.000067764 14 1 -0.000005075 0.000083887 0.000067259 15 6 -0.000937132 -0.000096648 0.000929671 16 1 -0.000193262 -0.000112327 0.000250577 17 6 0.000023602 0.000414376 -0.001876976 18 1 0.000134542 0.000128315 -0.000414182 19 3 0.001871875 0.001770506 -0.000907909 20 1 -0.000008181 -0.000141421 -0.000008983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916303 RMS 0.000656098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 26 Maximum DWI gradient std dev = 0.008192828 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 10.36093 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055443 -1.324313 -0.526933 2 6 0 -0.040064 -1.737248 0.334921 3 6 0 -0.182192 1.751490 0.327139 4 6 0 1.350476 -1.173805 0.380686 5 6 0 1.261911 1.382135 0.182152 6 6 0 1.577552 0.054766 -0.509404 7 1 0 -1.664937 -2.151097 -0.939453 8 1 0 1.774969 1.429047 1.164089 9 1 0 -0.057185 -2.783495 0.628426 10 1 0 -0.291735 2.734668 0.793178 11 1 0 2.035187 -1.978257 0.021505 12 1 0 1.731262 2.195994 -0.422339 13 1 0 2.630987 0.068205 -0.848854 14 1 0 0.969942 -0.035698 -1.435525 15 6 0 -1.557386 -0.068423 -0.827039 16 1 0 -2.378141 -0.048646 -1.546201 17 6 0 -1.277020 1.213737 -0.265703 18 1 0 -2.174245 1.863343 -0.273944 19 3 0 -0.747210 -0.214045 1.754126 20 1 0 1.698875 -0.974882 1.413652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 C 3.309467 3.491641 0.000000 4 C 2.575824 1.501054 3.302922 0.000000 5 C 3.632876 3.383641 1.497624 2.565168 0.000000 6 C 2.972344 2.557514 2.583675 1.534017 1.529636 7 H 1.106900 2.106066 4.362681 3.433741 4.723152 8 H 4.295553 3.742631 2.152890 2.751137 1.108887 9 H 2.112011 1.086770 4.546701 2.152669 4.392225 10 H 4.336043 4.502374 1.093540 4.259480 2.148608 11 H 3.206310 2.112577 4.349850 1.115788 3.451955 12 H 4.491017 4.379662 2.102524 3.485025 1.117169 13 H 3.953796 3.434457 3.482870 2.166579 2.159572 14 H 2.566759 2.655158 2.761963 2.176859 2.170800 15 C 1.385377 2.537203 2.556438 3.337085 3.327314 16 H 2.101372 3.443343 3.401778 4.345281 4.276017 17 C 2.561060 3.255630 1.356205 3.608588 2.583622 18 H 3.387753 4.229623 2.083768 4.698560 3.499536 19 Li 2.555569 2.198715 2.493765 2.684728 3.009229 20 H 3.387365 2.183751 3.485976 1.108138 2.695006 6 7 8 9 10 6 C 0.000000 7 H 3.945188 0.000000 8 H 2.174443 5.392149 0.000000 9 H 3.467383 2.333032 4.624849 0.000000 10 H 3.517503 5.362686 2.472547 5.525602 0.000000 11 H 2.150459 3.826778 3.603183 2.322667 5.312411 12 H 2.148504 5.540648 1.762632 5.394253 2.420779 13 H 1.106857 4.836162 2.576159 4.188175 4.283526 14 H 1.111339 3.415199 3.090557 3.586819 3.772781 15 C 3.153396 2.088477 4.160721 3.426456 3.476247 16 H 4.090618 2.301544 5.174705 4.194669 4.191971 17 C 3.090499 3.453480 3.377174 4.273795 2.098869 18 H 4.171615 4.100979 4.225262 5.185491 2.332766 19 Li 3.255817 3.442348 3.067455 2.888842 3.134611 20 H 2.184728 4.270341 2.418046 2.640341 4.255382 11 12 13 14 15 11 H 0.000000 12 H 4.208769 0.000000 13 H 2.302283 2.349236 0.000000 14 H 2.651644 2.566439 1.764667 0.000000 15 C 4.156210 4.013300 4.190658 2.599753 0.000000 16 H 5.065429 4.815462 5.058786 3.349937 1.091432 17 C 4.608907 3.168458 4.113979 2.824608 1.427458 18 H 5.706531 3.922456 5.161714 3.852472 2.101939 19 Li 3.722385 4.085109 4.274036 3.626885 2.709244 20 H 1.748696 3.664201 2.660037 3.087267 4.055318 16 17 18 19 20 16 H 0.000000 17 C 2.108495 0.000000 18 H 2.305627 1.107731 0.000000 19 Li 3.685031 2.529618 3.234971 0.000000 20 H 5.122568 4.057861 5.089652 2.584207 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2523166 2.1418431 1.3945057 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6311244896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000500 -0.000259 0.000323 Rot= 1.000000 -0.000044 0.000088 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.402009911272E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.26D-02 Max=1.26D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.05D-03 Max=3.19D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.44D-04 Max=6.56D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.87D-05 Max=9.41D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.40D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.33D-06 Max=1.86D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.68D-07 Max=2.69D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 36 RMS=7.22D-08 Max=5.88D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=7.23D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=1.29D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677512 -0.000521154 0.001020467 2 6 0.000615323 -0.001196871 -0.001708155 3 6 -0.000458660 0.000232668 -0.000084674 4 6 0.000290402 -0.000560128 -0.000434935 5 6 -0.000366668 -0.000263218 0.001907578 6 6 -0.000038151 0.000353431 0.000824266 7 1 -0.000210094 0.000020529 0.000298024 8 1 -0.000141553 -0.000113404 0.000206140 9 1 0.000078473 -0.000110142 -0.000161969 10 1 -0.000047915 0.000072209 -0.000182514 11 1 0.000059775 0.000008402 -0.000085008 12 1 0.000070192 -0.000005336 0.000294950 13 1 -0.000007186 0.000074416 0.000064641 14 1 -0.000004422 0.000086546 0.000064561 15 6 -0.000913977 -0.000092738 0.000929653 16 1 -0.000185796 -0.000109418 0.000247677 17 6 0.000057380 0.000390662 -0.001886120 18 1 0.000143510 0.000121679 -0.000417046 19 3 0.001741521 0.001753893 -0.000882190 20 1 -0.000004641 -0.000142025 -0.000015347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907578 RMS 0.000646439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 26 Maximum DWI gradient std dev = 0.008541107 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 10.53957 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058450 -1.326456 -0.522324 2 6 0 -0.037205 -1.742552 0.327451 3 6 0 -0.184185 1.752411 0.326787 4 6 0 1.351779 -1.176265 0.378649 5 6 0 1.260292 1.380899 0.190626 6 6 0 1.577396 0.056376 -0.505825 7 1 0 -1.677640 -2.151551 -0.924431 8 1 0 1.767786 1.422985 1.175626 9 1 0 -0.052955 -2.789302 0.620005 10 1 0 -0.294583 2.739373 0.783985 11 1 0 2.038371 -1.978018 0.016714 12 1 0 1.735375 2.196392 -0.407253 13 1 0 2.630719 0.072210 -0.845534 14 1 0 0.969636 -0.031064 -1.432318 15 6 0 -1.561309 -0.069005 -0.822872 16 1 0 -2.389163 -0.054649 -1.534269 17 6 0 -1.276512 1.215454 -0.274054 18 1 0 -2.168934 1.871678 -0.296075 19 3 0 -0.734386 -0.200762 1.747494 20 1 0 1.698842 -0.982324 1.413058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392190 0.000000 3 C 3.311307 3.498052 0.000000 4 C 2.577501 1.500859 3.307418 0.000000 5 C 3.635194 3.384992 1.497690 2.565699 0.000000 6 C 2.976606 2.556839 2.583205 1.533818 1.529693 7 H 1.107189 2.103691 4.363126 3.438979 4.727896 8 H 4.293025 3.741392 2.153889 2.750333 1.108849 9 H 2.110890 1.086979 4.553060 2.152538 4.393127 10 H 4.338307 4.512463 1.093304 4.266969 2.148293 11 H 3.210201 2.111875 4.353389 1.115892 3.452242 12 H 4.497684 4.381450 2.102533 3.484193 1.117225 13 H 3.958623 3.433230 3.481536 2.166333 2.159714 14 H 2.572793 2.653245 2.757995 2.176493 2.170730 15 C 1.387220 2.539074 2.556510 3.340023 3.330291 16 H 2.100554 3.441908 3.404545 4.348784 4.284226 17 C 2.563298 3.263049 1.357391 3.613067 2.584313 18 H 3.392997 4.242135 2.083605 4.705383 3.498190 19 Li 2.554267 2.209004 2.477098 2.679072 2.983996 20 H 3.386265 2.184113 3.493501 1.108183 2.696570 6 7 8 9 10 6 C 0.000000 7 H 3.955430 0.000000 8 H 2.175119 5.390593 0.000000 9 H 3.467481 2.330582 4.622464 0.000000 10 H 3.516588 5.362151 2.477827 5.536382 0.000000 11 H 2.150419 3.837265 3.603208 2.322883 5.318379 12 H 2.148102 5.551644 1.762020 5.395418 2.415493 13 H 1.106861 4.849050 2.579599 4.187859 4.280944 14 H 1.111490 3.429648 3.090740 3.586866 3.766374 15 C 3.157168 2.088263 4.159676 3.428855 3.474705 16 H 4.099222 2.296773 5.177563 4.192505 4.191435 17 C 3.089009 3.452624 3.378223 4.281882 2.099038 18 H 4.168250 4.101533 4.226700 5.200126 2.330797 19 Li 3.238503 3.440129 3.037178 2.904500 3.125088 20 H 2.185351 4.269845 2.417982 2.638730 4.268548 11 12 13 14 15 11 H 0.000000 12 H 4.206810 0.000000 13 H 2.301691 2.346461 0.000000 14 H 2.651890 2.568788 1.764703 0.000000 15 C 4.160160 4.021553 4.194467 2.603564 0.000000 16 H 5.070301 4.832098 5.068497 3.360429 1.091620 17 C 4.612077 3.170401 4.110967 2.817901 1.425534 18 H 5.711341 3.919366 5.155256 3.842148 2.100709 19 Li 3.720540 4.060665 4.257022 3.611606 2.703321 20 H 1.748275 3.663209 2.661142 3.087524 4.057354 16 17 18 19 20 16 H 0.000000 17 C 2.106964 0.000000 18 H 2.300514 1.107941 0.000000 19 Li 3.678262 2.527098 3.244859 0.000000 20 H 5.124364 4.065625 5.101583 2.577457 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2550060 2.1428410 1.3916167 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6004306637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000472 -0.000260 0.000315 Rot= 1.000000 -0.000046 0.000084 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398855620427E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.26D-02 Max=1.28D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.06D-03 Max=3.18D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.47D-04 Max=6.58D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.86D-05 Max=9.27D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.40D-05 Max=1.02D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.32D-06 Max=1.77D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.67D-07 Max=2.60D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 36 RMS=7.16D-08 Max=5.48D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=1.05D-08 Max=8.15D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.30D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676892 -0.000516067 0.001061851 2 6 0.000613668 -0.001160514 -0.001678049 3 6 -0.000442431 0.000218609 -0.000077293 4 6 0.000298686 -0.000548869 -0.000482618 5 6 -0.000359099 -0.000261481 0.001888155 6 6 -0.000032430 0.000366707 0.000788215 7 1 -0.000203180 0.000022135 0.000302612 8 1 -0.000139998 -0.000114674 0.000202577 9 1 0.000079593 -0.000107123 -0.000159569 10 1 -0.000045263 0.000068310 -0.000179358 11 1 0.000058576 0.000009567 -0.000091280 12 1 0.000068533 -0.000005432 0.000295363 13 1 -0.000006841 0.000075915 0.000061998 14 1 -0.000003732 0.000088528 0.000062024 15 6 -0.000886853 -0.000089428 0.000927070 16 1 -0.000177389 -0.000105462 0.000243144 17 6 0.000089540 0.000365600 -0.001880207 18 1 0.000151152 0.000113799 -0.000416551 19 3 0.001616665 0.001721478 -0.000847226 20 1 -0.000002306 -0.000141598 -0.000020857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888155 RMS 0.000634496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 26 Maximum DWI gradient std dev = 0.008874386 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 10.71822 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061510 -1.328621 -0.517450 2 6 0 -0.034300 -1.747804 0.319965 3 6 0 -0.186134 1.753309 0.326439 4 6 0 1.353133 -1.178722 0.376370 5 6 0 1.258675 1.379654 0.199175 6 6 0 1.577261 0.058076 -0.502328 7 1 0 -1.690269 -2.151965 -0.908908 8 1 0 1.760529 1.416745 1.187223 9 1 0 -0.048578 -2.795089 0.611524 10 1 0 -0.297342 2.743996 0.774718 11 1 0 2.041554 -1.977720 0.011512 12 1 0 1.739522 2.196816 -0.391868 13 1 0 2.630470 0.076367 -0.842278 14 1 0 0.969357 -0.026236 -1.429192 15 6 0 -1.565189 -0.069581 -0.818635 16 1 0 -2.399928 -0.060567 -1.522314 17 6 0 -1.275850 1.217085 -0.282528 18 1 0 -2.163216 1.879840 -0.318613 19 3 0 -0.722239 -0.187500 1.741018 20 1 0 1.698923 -0.989886 1.412192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390014 0.000000 3 C 3.313114 3.504410 0.000000 4 C 2.579125 1.500668 3.311894 0.000000 5 C 3.637521 3.386351 1.497761 2.566244 0.000000 6 C 2.980984 2.556266 2.582680 1.533627 1.529763 7 H 1.107463 2.101359 4.363447 3.444043 4.732489 8 H 4.290320 3.740042 2.154930 2.749528 1.108815 9 H 2.109773 1.087206 4.559400 2.152379 4.394022 10 H 4.340491 4.522418 1.093061 4.274397 2.147991 11 H 3.214053 2.111202 4.356874 1.115994 3.452547 12 H 4.504471 4.383284 2.102574 3.483352 1.117273 13 H 3.963612 3.432114 3.480128 2.166088 2.159862 14 H 2.579128 2.651542 2.753939 2.176134 2.170671 15 C 1.389096 2.540957 2.556543 3.342878 3.333230 16 H 2.099780 3.440488 3.407187 4.352096 4.292219 17 C 2.565491 3.270323 1.358624 3.617401 2.585011 18 H 3.398163 4.254394 2.083496 4.711954 3.496803 19 Li 2.553026 2.219730 2.460729 2.674314 2.959269 20 H 3.385003 2.184367 3.501060 1.108223 2.698138 6 7 8 9 10 6 C 0.000000 7 H 3.965645 0.000000 8 H 2.175811 5.388642 0.000000 9 H 3.467646 2.328190 4.619940 0.000000 10 H 3.515559 5.361463 2.483262 5.547070 0.000000 11 H 2.150364 3.847601 3.603285 2.323092 5.324239 12 H 2.147729 5.562616 1.761385 5.396593 2.410217 13 H 1.106864 4.861963 2.583076 4.187612 4.278201 14 H 1.111635 3.444275 3.090918 3.587097 3.759778 15 C 3.160907 2.088090 4.158488 3.431306 3.473100 16 H 4.107613 2.292123 5.180101 4.190432 4.190800 17 C 3.087370 3.451752 3.379294 4.289879 2.099216 18 H 4.164582 4.102143 4.228212 5.214577 2.328869 19 Li 3.221896 3.437777 3.007396 2.920462 3.115758 20 H 2.185958 4.269022 2.417908 2.636965 4.281743 11 12 13 14 15 11 H 0.000000 12 H 4.204841 0.000000 13 H 2.301098 2.343706 0.000000 14 H 2.652079 2.571216 1.764735 0.000000 15 C 4.163980 4.029863 4.198263 2.607409 0.000000 16 H 5.074925 4.848582 5.078002 3.370747 1.091805 17 C 4.615019 3.172428 4.107784 2.810985 1.423599 18 H 5.715754 3.916275 5.148414 3.831387 2.099499 19 Li 3.719493 4.036637 4.240720 3.596907 2.697460 20 H 1.747889 3.662151 2.662200 3.087774 4.059307 16 17 18 19 20 16 H 0.000000 17 C 2.105473 0.000000 18 H 2.295672 1.108136 0.000000 19 Li 3.671525 2.524695 3.254595 0.000000 20 H 5.125967 4.073337 5.113427 2.571765 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2576276 2.1437110 1.3887477 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5697136922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000445 -0.000260 0.000306 Rot= 1.000000 -0.000048 0.000081 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.395770458604E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.26D-02 Max=1.30D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.07D-03 Max=3.18D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.51D-04 Max=6.58D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.83D-05 Max=9.12D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.39D-05 Max=1.01D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.31D-06 Max=1.67D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.65D-07 Max=2.48D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 36 RMS=7.07D-08 Max=5.27D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=8.89D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=1.27D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672945 -0.000507419 0.001091708 2 6 0.000605544 -0.001122212 -0.001640779 3 6 -0.000422510 0.000213942 -0.000082272 4 6 0.000301408 -0.000535163 -0.000522443 5 6 -0.000349513 -0.000255246 0.001856977 6 6 -0.000027793 0.000377084 0.000753466 7 1 -0.000194625 0.000023564 0.000303790 8 1 -0.000138318 -0.000114917 0.000197882 9 1 0.000080094 -0.000103987 -0.000157532 10 1 -0.000042188 0.000064965 -0.000176789 11 1 0.000057175 0.000010885 -0.000096063 12 1 0.000067037 -0.000005800 0.000294174 13 1 -0.000006488 0.000076729 0.000059689 14 1 -0.000002937 0.000089807 0.000059512 15 6 -0.000855244 -0.000087012 0.000920711 16 1 -0.000167951 -0.000100501 0.000236820 17 6 0.000119412 0.000339077 -0.001857442 18 1 0.000157218 0.000104599 -0.000412239 19 3 0.001493377 0.001671801 -0.000803487 20 1 -0.000000753 -0.000140197 -0.000025684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857442 RMS 0.000619291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 27 Maximum DWI gradient std dev = 0.009230215 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 10.89687 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064629 -1.330803 -0.512325 2 6 0 -0.031359 -1.753019 0.312460 3 6 0 -0.188034 1.754231 0.326036 4 6 0 1.354526 -1.181181 0.373856 5 6 0 1.257058 1.378411 0.207798 6 6 0 1.577142 0.059867 -0.498895 7 1 0 -1.702790 -2.152338 -0.892950 8 1 0 1.753163 1.410334 1.198894 9 1 0 -0.044059 -2.800880 0.602925 10 1 0 -0.300000 2.748594 0.765296 11 1 0 2.044740 -1.977355 0.005920 12 1 0 1.743744 2.197258 -0.376168 13 1 0 2.630241 0.080671 -0.839055 14 1 0 0.969112 -0.021215 -1.426131 15 6 0 -1.569025 -0.070155 -0.814318 16 1 0 -2.410420 -0.066376 -1.510359 17 6 0 -1.275036 1.218627 -0.291103 18 1 0 -2.157111 1.887785 -0.341496 19 3 0 -0.710732 -0.174323 1.734736 20 1 0 1.699090 -0.997570 1.411064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387870 0.000000 3 C 3.314921 3.510773 0.000000 4 C 2.580700 1.500482 3.316386 0.000000 5 C 3.639869 3.387746 1.497836 2.566824 0.000000 6 C 2.985481 2.555803 2.582097 1.533445 1.529845 7 H 1.107721 2.099083 4.363679 3.448931 4.736933 8 H 4.287430 3.738594 2.156012 2.748736 1.108787 9 H 2.108666 1.087449 4.565789 2.152194 4.394941 10 H 4.342633 4.532300 1.092815 4.281800 2.147705 11 H 3.217884 2.110564 4.360330 1.116094 3.452877 12 H 4.511398 4.385190 2.102648 3.482510 1.117314 13 H 3.968762 3.431111 3.478636 2.165842 2.160014 14 H 2.585762 2.650054 2.749779 2.175780 2.170620 15 C 1.390988 2.542848 2.556546 3.345637 3.336137 16 H 2.099047 3.439093 3.409686 4.355212 4.299985 17 C 2.567646 3.277453 1.359892 3.621580 2.585718 18 H 3.403235 4.266372 2.083435 4.718249 3.495388 19 Li 2.551857 2.230851 2.444784 2.670402 2.935084 20 H 3.383579 2.184510 3.508693 1.108258 2.699727 6 7 8 9 10 6 C 0.000000 7 H 3.975813 0.000000 8 H 2.176519 5.386284 0.000000 9 H 3.467878 2.325863 4.617306 0.000000 10 H 3.514413 5.360666 2.488860 5.557746 0.000000 11 H 2.150292 3.857793 3.603421 2.323293 5.330014 12 H 2.147384 5.573567 1.760727 5.397801 2.404953 13 H 1.106868 4.874874 2.586601 4.187425 4.275285 14 H 1.111774 3.459051 3.091088 3.587496 3.752977 15 C 3.164612 2.087957 4.157139 3.433796 3.471448 16 H 4.115781 2.287612 5.182292 4.188453 4.190052 17 C 3.085583 3.450884 3.380360 4.297793 2.099399 18 H 4.160614 4.102816 4.229775 5.228814 2.326982 19 Li 3.205982 3.435325 2.978094 2.936708 3.106760 20 H 2.186547 4.267875 2.417839 2.635068 4.295011 11 12 13 14 15 11 H 0.000000 12 H 4.202854 0.000000 13 H 2.300492 2.340957 0.000000 14 H 2.652212 2.573733 1.764763 0.000000 15 C 4.167673 4.038264 4.202047 2.611293 0.000000 16 H 5.079310 4.864926 5.087291 3.380883 1.091986 17 C 4.617730 3.174585 4.104434 2.803872 1.421669 18 H 5.719751 3.913265 5.141202 3.820207 2.098317 19 Li 3.719187 4.013074 4.225106 3.582792 2.691689 20 H 1.747536 3.661027 2.663209 3.088011 4.061157 16 17 18 19 20 16 H 0.000000 17 C 2.104023 0.000000 18 H 2.291103 1.108318 0.000000 19 Li 3.664864 2.522453 3.264206 0.000000 20 H 5.127368 4.080971 5.125136 2.567049 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601800 2.1444275 1.3858918 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5387198514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000418 -0.000258 0.000295 Rot= 1.000000 -0.000050 0.000079 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392772870030E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.27D-02 Max=1.32D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.08D-03 Max=3.18D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.54D-04 Max=6.56D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.79D-05 Max=8.94D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.39D-05 Max=1.01D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.30D-06 Max=1.56D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.62D-07 Max=2.34D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 36 RMS=6.93D-08 Max=4.99D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-08 Max=9.44D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=1.27D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664441 -0.000494559 0.001109113 2 6 0.000590389 -0.001078843 -0.001592620 3 6 -0.000398346 0.000217359 -0.000099052 4 6 0.000299509 -0.000518765 -0.000555206 5 6 -0.000337494 -0.000245105 0.001813122 6 6 -0.000023536 0.000384302 0.000718420 7 1 -0.000184255 0.000024760 0.000301353 8 1 -0.000136439 -0.000114183 0.000191901 9 1 0.000079816 -0.000100394 -0.000155253 10 1 -0.000038633 0.000061951 -0.000174482 11 1 0.000055363 0.000012233 -0.000099624 12 1 0.000065594 -0.000006474 0.000291311 13 1 -0.000006081 0.000076841 0.000057559 14 1 -0.000002004 0.000090348 0.000056916 15 6 -0.000818686 -0.000085674 0.000909412 16 1 -0.000157423 -0.000094595 0.000228601 17 6 0.000146296 0.000311076 -0.001816162 18 1 0.000161454 0.000094066 -0.000403662 19 3 0.001368517 0.001603493 -0.000751638 20 1 0.000000399 -0.000137838 -0.000030008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816162 RMS 0.000600012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 27 Maximum DWI gradient std dev = 0.009654811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 11.07552 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067810 -1.333001 -0.506958 2 6 0 -0.028393 -1.758201 0.304939 3 6 0 -0.189873 1.755219 0.325517 4 6 0 1.355950 -1.183646 0.371107 5 6 0 1.255445 1.377176 0.216501 6 6 0 1.577041 0.061753 -0.495509 7 1 0 -1.715171 -2.152671 -0.876615 8 1 0 1.745641 1.403747 1.210664 9 1 0 -0.039404 -2.806688 0.594171 10 1 0 -0.302543 2.753223 0.755631 11 1 0 2.047927 -1.976917 -0.000068 12 1 0 1.748086 2.197713 -0.360120 13 1 0 2.630036 0.085125 -0.835836 14 1 0 0.968910 -0.015994 -1.423126 15 6 0 -1.572821 -0.070739 -0.809910 16 1 0 -2.420627 -0.072057 -1.498420 17 6 0 -1.274071 1.220080 -0.299756 18 1 0 -2.150639 1.895472 -0.364662 19 3 0 -0.699844 -0.161296 1.728676 20 1 0 1.699334 -1.005385 1.409673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385771 0.000000 3 C 3.316759 3.517189 0.000000 4 C 2.582232 1.500299 3.320931 0.000000 5 C 3.642247 3.389196 1.497914 2.567453 0.000000 6 C 2.990101 2.555458 2.581452 1.533272 1.529941 7 H 1.107962 2.096878 4.363858 3.453637 4.741231 8 H 4.284335 3.737038 2.157136 2.747966 1.108765 9 H 2.107572 1.087705 4.572288 2.151985 4.395905 10 H 4.344766 4.542161 1.092567 4.289218 2.147439 11 H 3.221705 2.109969 4.363783 1.116191 3.453240 12 H 4.518493 4.387190 2.102757 3.481674 1.117349 13 H 3.974080 3.430228 3.477045 2.165592 2.160164 14 H 2.592702 2.648794 2.745492 2.175428 2.170576 15 C 1.392883 2.544735 2.556533 3.348294 3.339022 16 H 2.098354 3.437727 3.412029 4.358130 4.307520 17 C 2.569767 3.284437 1.361185 3.625599 2.586436 18 H 3.408197 4.278040 2.083415 4.724245 3.493964 19 Li 2.550756 2.242316 2.429394 2.667299 2.911481 20 H 3.381996 2.184539 3.516453 1.108291 2.701350 6 7 8 9 10 6 C 0.000000 7 H 3.985922 0.000000 8 H 2.177246 5.383499 0.000000 9 H 3.468177 2.323606 4.614566 0.000000 10 H 3.513146 5.359807 2.494634 5.568476 0.000000 11 H 2.150203 3.867833 3.603629 2.323487 5.335730 12 H 2.147071 5.584510 1.760043 5.399058 2.399702 13 H 1.106873 4.887762 2.590190 4.187292 4.272181 14 H 1.111909 3.473954 3.091250 3.588058 3.745949 15 C 3.168285 2.087859 4.155602 3.436311 3.469767 16 H 4.123722 2.283257 5.184103 4.186570 4.189180 17 C 3.083647 3.450041 3.381385 4.305621 2.099580 18 H 4.156349 4.103558 4.231365 5.242803 2.325135 19 Li 3.190760 3.432784 2.949253 2.953199 3.098238 20 H 2.187112 4.266407 2.417781 2.633049 4.308412 11 12 13 14 15 11 H 0.000000 12 H 4.200843 0.000000 13 H 2.299865 2.338198 0.000000 14 H 2.652281 2.576353 1.764787 0.000000 15 C 4.171233 4.046802 4.205826 2.615230 0.000000 16 H 5.083456 4.881163 5.096363 3.390837 1.092164 17 C 4.620203 3.176924 4.100921 2.796570 1.419761 18 H 5.723311 3.910425 5.133635 3.808626 2.097166 19 Li 3.719581 3.990032 4.210172 3.569273 2.686022 20 H 1.747216 3.659834 2.664157 3.088231 4.062896 16 17 18 19 20 16 H 0.000000 17 C 2.102618 0.000000 18 H 2.286804 1.108485 0.000000 19 Li 3.658307 2.520411 3.273708 0.000000 20 H 5.128566 4.088519 5.136685 2.563261 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2626590 2.1449703 1.3830420 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5072119410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000390 -0.000255 0.000283 Rot= 1.000000 -0.000051 0.000078 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.389884662374E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.27D-02 Max=1.34D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.09D-03 Max=3.17D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.56D-04 Max=6.54D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.73D-05 Max=8.75D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.38D-05 Max=1.01D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.29D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.58D-07 Max=2.25D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 35 RMS=6.77D-08 Max=4.66D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=9.81D-08 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=1.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650172 -0.000476891 0.001112839 2 6 0.000567800 -0.001027800 -0.001530273 3 6 -0.000369445 0.000227548 -0.000126817 4 6 0.000293739 -0.000499303 -0.000581265 5 6 -0.000322712 -0.000231730 0.001755821 6 6 -0.000019162 0.000388020 0.000681628 7 1 -0.000171974 0.000025652 0.000295128 8 1 -0.000134306 -0.000112530 0.000184472 9 1 0.000078595 -0.000096036 -0.000152122 10 1 -0.000034538 0.000059080 -0.000172158 11 1 0.000052960 0.000013495 -0.000102157 12 1 0.000064084 -0.000007510 0.000286715 13 1 -0.000005594 0.000076229 0.000055447 14 1 -0.000000930 0.000090097 0.000054145 15 6 -0.000776750 -0.000085511 0.000892138 16 1 -0.000145814 -0.000087817 0.000218462 17 6 0.000169385 0.000281726 -0.001754952 18 1 0.000163575 0.000082231 -0.000390429 19 3 0.001239785 0.001515553 -0.000692676 20 1 0.000001475 -0.000134502 -0.000033947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755821 RMS 0.000576021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 27 Maximum DWI gradient std dev = 0.010154618 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 11.25417 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071058 -1.335211 -0.501354 2 6 0 -0.025410 -1.763350 0.297415 3 6 0 -0.191642 1.756321 0.324812 4 6 0 1.357404 -1.186124 0.368112 5 6 0 1.253835 1.375953 0.225296 6 6 0 1.576958 0.063740 -0.492156 7 1 0 -1.727377 -2.152968 -0.859954 8 1 0 1.737909 1.396961 1.222569 9 1 0 -0.034620 -2.812517 0.585241 10 1 0 -0.304953 2.757937 0.745631 11 1 0 2.051106 -1.976408 -0.006482 12 1 0 1.752601 2.198174 -0.343667 13 1 0 2.629860 0.089736 -0.832599 14 1 0 0.968762 -0.010558 -1.420168 15 6 0 -1.576579 -0.071342 -0.805400 16 1 0 -2.430544 -0.077595 -1.486509 17 6 0 -1.272956 1.221445 -0.308464 18 1 0 -2.143827 1.902861 -0.388049 19 3 0 -0.689574 -0.148491 1.722862 20 1 0 1.699669 -1.013352 1.408007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383733 0.000000 3 C 3.318658 3.523700 0.000000 4 C 2.583723 1.500121 3.325567 0.000000 5 C 3.644661 3.390706 1.497994 2.568143 0.000000 6 C 2.994851 2.555242 2.580738 1.533110 1.530048 7 H 1.108186 2.094755 4.364022 3.458151 4.745384 8 H 4.281001 3.735341 2.158303 2.747218 1.108748 9 H 2.106496 1.087971 4.578947 2.151751 4.396926 10 H 4.346924 4.552041 1.092321 4.296693 2.147196 11 H 3.225513 2.109423 4.367257 1.116285 3.453648 12 H 4.525783 4.389302 2.102897 3.480844 1.117377 13 H 3.979571 3.429478 3.475338 2.165334 2.160310 14 H 2.599959 2.647782 2.741049 2.175073 2.170537 15 C 1.394761 2.546609 2.556518 3.350840 3.341892 16 H 2.097696 3.436397 3.414208 4.360849 4.314826 17 C 2.571858 3.291270 1.362487 3.629454 2.587169 18 H 3.413031 4.289365 2.083428 4.729928 3.492553 19 Li 2.549701 2.254059 2.414703 2.664985 2.888507 20 H 3.380264 2.184447 3.524408 1.108322 2.703026 6 7 8 9 10 6 C 0.000000 7 H 3.995960 0.000000 8 H 2.177996 5.380252 0.000000 9 H 3.468548 2.321427 4.611698 0.000000 10 H 3.511752 5.358935 2.500602 5.579316 0.000000 11 H 2.150093 3.877695 3.603926 2.323675 5.341415 12 H 2.146790 5.595465 1.759332 5.400375 2.394458 13 H 1.106879 4.900610 2.593864 4.187219 4.268868 14 H 1.112037 3.488972 3.091400 3.588790 3.738663 15 C 3.171934 2.087793 4.153842 3.438831 3.468077 16 H 4.131438 2.279075 5.185501 4.184781 4.188178 17 C 3.081563 3.449246 3.382333 4.313355 2.099752 18 H 4.151799 4.104372 4.232954 5.256504 2.323326 19 Li 3.176242 3.430146 2.920855 2.969879 3.090347 20 H 2.187648 4.264624 2.417738 2.630913 4.322022 11 12 13 14 15 11 H 0.000000 12 H 4.198801 0.000000 13 H 2.299213 2.335412 0.000000 14 H 2.652271 2.579099 1.764806 0.000000 15 C 4.174643 4.055532 4.209610 2.619236 0.000000 16 H 5.087352 4.897337 5.105221 3.400614 1.092339 17 C 4.622428 3.179502 4.097250 2.789089 1.417896 18 H 5.726410 3.907854 5.125732 3.796663 2.096051 19 Li 3.720650 3.967568 4.195924 3.556367 2.680455 20 H 1.746930 3.658559 2.665028 3.088429 4.064524 16 17 18 19 20 16 H 0.000000 17 C 2.101263 0.000000 18 H 2.282767 1.108638 0.000000 19 Li 3.651858 2.518600 3.283115 0.000000 20 H 5.129573 4.095984 5.148065 2.560391 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2650582 2.1453239 1.3801920 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4749791853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000363 -0.000251 0.000270 Rot= 1.000000 -0.000054 0.000078 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.387130038901E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.28D-02 Max=1.35D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.10D-03 Max=3.16D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.58D-04 Max=6.50D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.66D-05 Max=8.54D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.37D-05 Max=1.01D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.27D-06 Max=1.39D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.53D-07 Max=2.19D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 35 RMS=6.57D-08 Max=4.44D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.79D-09 Max=9.98D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628854 -0.000454052 0.001101567 2 6 0.000537442 -0.000967070 -0.001451087 3 6 -0.000335489 0.000243002 -0.000164319 4 6 0.000284766 -0.000476344 -0.000600510 5 6 -0.000304989 -0.000215868 0.001684490 6 6 -0.000014347 0.000387821 0.000641826 7 1 -0.000157761 0.000026173 0.000284987 8 1 -0.000131872 -0.000110017 0.000175436 9 1 0.000076289 -0.000090657 -0.000147589 10 1 -0.000029852 0.000056156 -0.000169564 11 1 0.000049810 0.000014585 -0.000103766 12 1 0.000062354 -0.000008988 0.000280342 13 1 -0.000005027 0.000074854 0.000053194 14 1 0.000000267 0.000088994 0.000051130 15 6 -0.000729197 -0.000086355 0.000868045 16 1 -0.000133200 -0.000080266 0.000206466 17 6 0.000187834 0.000251276 -0.001672797 18 1 0.000163281 0.000069222 -0.000372242 19 3 0.001105789 0.001407660 -0.000628039 20 1 0.000002756 -0.000130123 -0.000037570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684490 RMS 0.000546895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 27 Maximum DWI gradient std dev = 0.010766599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 11.43281 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074371 -1.337427 -0.495519 2 6 0 -0.022420 -1.768456 0.289912 3 6 0 -0.193324 1.757581 0.323846 4 6 0 1.358888 -1.188619 0.364853 5 6 0 1.252230 1.374742 0.234202 6 6 0 1.576897 0.065836 -0.488829 7 1 0 -1.739373 -2.153238 -0.843018 8 1 0 1.729897 1.389940 1.234652 9 1 0 -0.029719 -2.818359 0.576136 10 1 0 -0.307204 2.762799 0.735190 11 1 0 2.054258 -1.975830 -0.013375 12 1 0 1.757349 2.198631 -0.326729 13 1 0 2.629721 0.094517 -0.829324 14 1 0 0.968679 -0.004888 -1.417252 15 6 0 -1.580303 -0.071980 -0.800769 16 1 0 -2.440172 -0.082982 -1.474626 17 6 0 -1.271692 1.222721 -0.317204 18 1 0 -2.136709 1.909906 -0.411584 19 3 0 -0.679944 -0.135992 1.717310 20 1 0 1.700125 -1.021496 1.406039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381771 0.000000 3 C 3.320645 3.530340 0.000000 4 C 2.585176 1.499945 3.330336 0.000000 5 C 3.647113 3.392275 1.498075 2.568904 0.000000 6 C 2.999737 2.555167 2.579947 1.532957 1.530169 7 H 1.108391 2.092730 4.364213 3.462465 4.749394 8 H 4.277376 3.733445 2.159515 2.746483 1.108737 9 H 2.105446 1.088243 4.585809 2.151492 4.398000 10 H 4.349142 4.561978 1.092078 4.304267 2.146981 11 H 3.229294 2.108927 4.370778 1.116376 3.454110 12 H 4.533304 4.391538 2.103068 3.480018 1.117400 13 H 3.985246 3.428878 3.473494 2.165067 2.160450 14 H 2.607548 2.647047 2.736415 2.174714 2.170502 15 C 1.396603 2.548454 2.556514 3.353267 3.344759 16 H 2.097069 3.435105 3.416212 4.363367 4.321908 17 C 2.573925 3.297940 1.363781 3.633141 2.587923 18 H 3.417716 4.300310 2.083460 4.735283 3.491181 19 Li 2.548653 2.265997 2.400867 2.663456 2.866221 20 H 3.378397 2.184228 3.532642 1.108351 2.704767 6 7 8 9 10 6 C 0.000000 7 H 4.005920 0.000000 8 H 2.178772 5.376491 0.000000 9 H 3.468998 2.319332 4.608651 0.000000 10 H 3.510223 5.358103 2.506787 5.590314 0.000000 11 H 2.149960 3.887340 3.604329 2.323862 5.347097 12 H 2.146545 5.606460 1.758592 5.401756 2.389212 13 H 1.106886 4.913407 2.597653 4.187217 4.265320 14 H 1.112161 3.504097 3.091535 3.589709 3.731081 15 C 3.175565 2.087756 4.151815 3.441333 3.466398 16 H 4.138936 2.275085 5.186440 4.183085 4.187040 17 C 3.079334 3.448522 3.383158 4.320981 2.099907 18 H 4.146979 4.105260 4.234513 5.269866 2.321552 19 Li 3.162454 3.427383 2.892880 2.986664 3.083258 20 H 2.188149 4.262540 2.417702 2.628653 4.335930 11 12 13 14 15 11 H 0.000000 12 H 4.196722 0.000000 13 H 2.298536 2.332580 0.000000 14 H 2.652162 2.582002 1.764823 0.000000 15 C 4.177878 4.064518 4.213411 2.623329 0.000000 16 H 5.090975 4.913513 5.113876 3.410228 1.092511 17 C 4.624390 3.182386 4.093426 2.781436 1.416095 18 H 5.729024 3.905669 5.117518 3.784340 2.094976 19 Li 3.722383 3.945752 4.182387 3.544097 2.674971 20 H 1.746682 3.657182 2.665798 3.088604 4.066053 16 17 18 19 20 16 H 0.000000 17 C 2.099960 0.000000 18 H 2.278980 1.108776 0.000000 19 Li 3.645500 2.517045 3.292424 0.000000 20 H 5.130410 4.103385 5.159280 2.558463 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2673699 2.1454777 1.3773361 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4418496268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000334 -0.000247 0.000257 Rot= 1.000000 -0.000056 0.000077 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.384534450747E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.28D-02 Max=1.36D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.10D-03 Max=3.15D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.59D-04 Max=6.44D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.58D-05 Max=8.32D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.37D-05 Max=1.02D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.26D-06 Max=1.41D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.49D-07 Max=2.17D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 36 RMS=6.34D-08 Max=4.16D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.47D-09 Max=9.90D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599314 -0.000425870 0.001073964 2 6 0.000499304 -0.000895352 -0.001353307 3 6 -0.000296364 0.000261912 -0.000209621 4 6 0.000273149 -0.000449439 -0.000612376 5 6 -0.000284344 -0.000198339 0.001598771 6 6 -0.000008937 0.000383196 0.000597983 7 1 -0.000141691 0.000026279 0.000270859 8 1 -0.000129086 -0.000106696 0.000164615 9 1 0.000072793 -0.000084079 -0.000141165 10 1 -0.000024548 0.000052972 -0.000166453 11 1 0.000045804 0.000015432 -0.000104457 12 1 0.000060208 -0.000011016 0.000272156 13 1 -0.000004401 0.000072672 0.000050645 14 1 0.000001545 0.000086961 0.000047824 15 6 -0.000676033 -0.000087873 0.000836518 16 1 -0.000119729 -0.000072067 0.000192783 17 6 0.000200756 0.000220144 -0.001569285 18 1 0.000160292 0.000055279 -0.000348956 19 3 0.000966144 0.001280490 -0.000559643 20 1 0.000004452 -0.000124607 -0.000040854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598771 RMS 0.000512465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.011538415 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17865 NET REACTION COORDINATE UP TO THIS POINT = 11.61146 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077748 -1.339645 -0.489456 2 6 0 -0.019432 -1.773501 0.282465 3 6 0 -0.194899 1.759052 0.322532 4 6 0 1.360408 -1.191139 0.361302 5 6 0 1.250632 1.373537 0.243244 6 6 0 1.576867 0.068052 -0.485520 7 1 0 -1.751115 -2.153496 -0.825860 8 1 0 1.721520 1.382627 1.246970 9 1 0 -0.024715 -2.824192 0.566882 10 1 0 -0.309261 2.767870 0.724185 11 1 0 2.057356 -1.975190 -0.020822 12 1 0 1.762402 2.199075 -0.309205 13 1 0 2.629627 0.099485 -0.825997 14 1 0 0.968672 0.001043 -1.414376 15 6 0 -1.583994 -0.072667 -0.795998 16 1 0 -2.449516 -0.088209 -1.462765 17 6 0 -1.270281 1.223910 -0.325948 18 1 0 -2.129328 1.916564 -0.435183 19 3 0 -0.670996 -0.123894 1.712025 20 1 0 1.700756 -1.029848 1.403730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379901 0.000000 3 C 3.322750 3.537135 0.000000 4 C 2.586590 1.499773 3.335282 0.000000 5 C 3.649597 3.393885 1.498155 2.569738 0.000000 6 C 3.004763 2.555247 2.579066 1.532815 1.530300 7 H 1.108578 2.090815 4.364475 3.466563 4.753255 8 H 4.273388 3.731264 2.160774 2.745738 1.108731 9 H 2.104427 1.088519 4.592907 2.151207 4.399112 10 H 4.351456 4.571998 1.091842 4.311987 2.146796 11 H 3.233020 2.108486 4.374369 1.116464 3.454635 12 H 4.541088 4.393901 2.103268 3.479185 1.117417 13 H 3.991113 3.428452 3.471487 2.164788 2.160581 14 H 2.615484 2.646625 2.731545 2.174348 2.170471 15 C 1.398387 2.550250 2.556538 3.355566 3.347631 16 H 2.096466 3.433853 3.418034 4.365684 4.328772 17 C 2.575969 3.304431 1.365046 3.636660 2.588701 18 H 3.422230 4.310830 2.083497 4.740302 3.489881 19 Li 2.547552 2.278022 2.388063 2.662718 2.844692 20 H 3.376420 2.183873 3.541251 1.108381 2.706585 6 7 8 9 10 6 C 0.000000 7 H 4.015790 0.000000 8 H 2.179577 5.372149 0.000000 9 H 3.469537 2.317331 4.605343 0.000000 10 H 3.508544 5.357371 2.513220 5.601506 0.000000 11 H 2.149802 3.896708 3.604860 2.324053 5.352805 12 H 2.146339 5.617527 1.757822 5.403196 2.383948 13 H 1.106895 4.926137 2.601596 4.187306 4.261502 14 H 1.112278 3.519322 3.091652 3.590843 3.723155 15 C 3.179188 2.087743 4.149460 3.443790 3.464758 16 H 4.146225 2.271304 5.186865 4.181475 4.185765 17 C 3.076966 3.447896 3.383805 4.328477 2.100036 18 H 4.141909 4.106222 4.236008 5.282831 2.319806 19 Li 3.149434 3.424443 2.865312 3.003439 3.077170 20 H 2.188607 4.260173 2.417652 2.626259 4.350243 11 12 13 14 15 11 H 0.000000 12 H 4.194597 0.000000 13 H 2.297842 2.329684 0.000000 14 H 2.651928 2.585102 1.764838 0.000000 15 C 4.180900 4.073836 4.217243 2.627533 0.000000 16 H 5.094290 4.929769 5.122343 3.419695 1.092680 17 C 4.626069 3.185654 4.089457 2.773624 1.414381 18 H 5.731123 3.904004 5.109028 3.771690 2.093947 19 Li 3.724777 3.924663 4.169600 3.532492 2.669526 20 H 1.746477 3.655665 2.666436 3.088755 4.067503 16 17 18 19 20 16 H 0.000000 17 C 2.098715 0.000000 18 H 2.275425 1.108902 0.000000 19 Li 3.639190 2.515761 3.301621 0.000000 20 H 5.131105 4.110751 5.170347 2.557539 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2695858 2.1454265 1.3744703 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4077042854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000304 -0.000241 0.000243 Rot= 1.000000 -0.000059 0.000077 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.382123265629E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.28D-02 Max=1.38D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.15D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.60D-04 Max=6.43D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.48D-05 Max=8.24D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.36D-05 Max=1.03D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.25D-06 Max=1.42D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.44D-07 Max=2.22D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=6.11D-08 Max=4.02D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=9.09D-09 Max=9.53D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560553 -0.000392420 0.001028819 2 6 0.000453809 -0.000812253 -0.001236346 3 6 -0.000252245 0.000282075 -0.000259878 4 6 0.000259407 -0.000418142 -0.000615768 5 6 -0.000261020 -0.000179978 0.001498587 6 6 -0.000002946 0.000373551 0.000549400 7 1 -0.000123968 0.000025912 0.000252777 8 1 -0.000125890 -0.000102598 0.000151795 9 1 0.000068034 -0.000076211 -0.000132458 10 1 -0.000018613 0.000049312 -0.000162576 11 1 0.000040887 0.000015995 -0.000104117 12 1 0.000057380 -0.000013743 0.000262125 13 1 -0.000003746 0.000069625 0.000047669 14 1 0.000002845 0.000083904 0.000044213 15 6 -0.000617577 -0.000089388 0.000797187 16 1 -0.000105629 -0.000063368 0.000177683 17 6 0.000207183 0.000188822 -0.001444837 18 1 0.000154387 0.000040760 -0.000320651 19 3 0.000821583 0.001136005 -0.000489807 20 1 0.000006672 -0.000117861 -0.000043815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498587 RMS 0.000472857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.012536729 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 11.79010 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081178 -1.341855 -0.483177 2 6 0 -0.016459 -1.778458 0.275126 3 6 0 -0.196341 1.760785 0.320773 4 6 0 1.361975 -1.193686 0.357429 5 6 0 1.249041 1.372327 0.252450 6 6 0 1.576873 0.070397 -0.482232 7 1 0 -1.762549 -2.153757 -0.808547 8 1 0 1.712680 1.374946 1.259582 9 1 0 -0.019630 -2.829983 0.557535 10 1 0 -0.311075 2.773221 0.712477 11 1 0 2.060365 -1.974497 -0.028918 12 1 0 1.767839 2.199486 -0.290966 13 1 0 2.629588 0.104662 -0.822611 14 1 0 0.968754 0.007263 -1.411543 15 6 0 -1.587657 -0.073419 -0.791060 16 1 0 -2.458590 -0.093271 -1.450902 17 6 0 -1.268727 1.225015 -0.334661 18 1 0 -2.121745 1.922783 -0.458734 19 3 0 -0.662800 -0.112309 1.707001 20 1 0 1.701636 -1.038441 1.401031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378141 0.000000 3 C 3.325003 3.544105 0.000000 4 C 2.587966 1.499604 3.340448 0.000000 5 C 3.652102 3.395504 1.498231 2.570642 0.000000 6 C 3.009932 2.555497 2.578083 1.532684 1.530442 7 H 1.108745 2.089025 4.364860 3.470430 4.756958 8 H 4.268941 3.728677 2.162081 2.744949 1.108731 9 H 2.103447 1.088793 4.600264 2.150893 4.400229 10 H 4.353906 4.582124 1.091615 4.319897 2.146647 11 H 3.236646 2.108097 4.378051 1.116547 3.455234 12 H 4.549170 4.396387 2.103494 3.478327 1.117428 13 H 3.997175 3.428225 3.469285 2.164497 2.160704 14 H 2.623777 2.646563 2.726390 2.173974 2.170445 15 C 1.400087 2.551975 2.556606 3.357731 3.350515 16 H 2.095881 3.432642 3.419667 4.367801 4.335425 17 C 2.577995 3.310720 1.366256 3.640014 2.589509 18 H 3.426549 4.320876 2.083520 4.744977 3.488693 19 Li 2.546312 2.289995 2.376488 2.662787 2.824004 20 H 3.374367 2.183378 3.550343 1.108411 2.708483 6 7 8 9 10 6 C 0.000000 7 H 4.025553 0.000000 8 H 2.180415 5.367133 0.000000 9 H 3.470179 2.315433 4.601651 0.000000 10 H 3.506699 5.356809 2.519937 5.612917 0.000000 11 H 2.149616 3.905717 3.605535 2.324256 5.358565 12 H 2.146176 5.628699 1.757017 5.404680 2.378646 13 H 1.106906 4.938777 2.605738 4.187517 4.257370 14 H 1.112390 3.534632 3.091746 3.592233 3.714828 15 C 3.182814 2.087750 4.146700 3.446166 3.463184 16 H 4.153320 2.267751 5.186702 4.179944 4.184352 17 C 3.074469 3.447395 3.384210 4.335812 2.100127 18 H 4.136624 4.107258 4.237399 5.295326 2.318082 19 Li 3.137238 3.421248 2.838136 3.020048 3.072307 20 H 2.189011 4.257551 2.417554 2.623712 4.365075 11 12 13 14 15 11 H 0.000000 12 H 4.192419 0.000000 13 H 2.297143 2.326703 0.000000 14 H 2.651535 2.588450 1.764850 0.000000 15 C 4.183662 4.083571 4.221121 2.631871 0.000000 16 H 5.097254 4.946200 5.130641 3.429043 1.092845 17 C 4.627441 3.189395 4.085358 2.765668 1.412780 18 H 5.732676 3.903021 5.100307 3.758755 2.092967 19 Li 3.727839 3.904393 4.157624 3.521588 2.664054 20 H 1.746322 3.653958 2.666902 3.088881 4.068904 16 17 18 19 20 16 H 0.000000 17 C 2.097534 0.000000 18 H 2.272078 1.109014 0.000000 19 Li 3.632847 2.514750 3.310669 0.000000 20 H 5.131700 4.118121 5.181295 2.557713 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2716978 2.1451718 1.3715922 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3724952644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000272 -0.000234 0.000230 Rot= 1.000000 -0.000063 0.000076 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.379920188325E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.28D-02 Max=1.38D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.14D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.62D-04 Max=6.41D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.38D-05 Max=8.20D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.35D-05 Max=1.05D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.23D-06 Max=1.43D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.39D-07 Max=2.24D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=5.88D-08 Max=3.87D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=8.79D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511960 -0.000354062 0.000965319 2 6 0.000401870 -0.000718344 -0.001101100 3 6 -0.000203719 0.000300876 -0.000311182 4 6 0.000243956 -0.000382236 -0.000609239 5 6 -0.000235527 -0.000161583 0.001384125 6 6 0.000003460 0.000358245 0.000495793 7 1 -0.000104932 0.000025035 0.000230899 8 1 -0.000122213 -0.000097715 0.000136742 9 1 0.000062036 -0.000067100 -0.000121253 10 1 -0.000012097 0.000044898 -0.000157696 11 1 0.000035085 0.000016261 -0.000102529 12 1 0.000053525 -0.000017339 0.000250219 13 1 -0.000003118 0.000065671 0.000044155 14 1 0.000004096 0.000079719 0.000040311 15 6 -0.000554524 -0.000090010 0.000749919 16 1 -0.000091180 -0.000054351 0.000161531 17 6 0.000206306 0.000157965 -0.001300962 18 1 0.000145411 0.000026195 -0.000287676 19 3 0.000674103 0.000977649 -0.000421071 20 1 0.000009423 -0.000109775 -0.000046305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384125 RMS 0.000428533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 27 Maximum DWI gradient std dev = 0.013856398 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17863 NET REACTION COORDINATE UP TO THIS POINT = 11.96873 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084641 -1.344048 -0.476700 2 6 0 -0.013511 -1.783288 0.267964 3 6 0 -0.197617 1.762836 0.318458 4 6 0 1.363604 -1.196263 0.353199 5 6 0 1.247457 1.371091 0.261850 6 6 0 1.576926 0.072882 -0.478972 7 1 0 -1.773601 -2.154042 -0.791167 8 1 0 1.703256 1.366798 1.272555 9 1 0 -0.014494 -2.835679 0.548188 10 1 0 -0.312580 2.778927 0.699904 11 1 0 2.063237 -1.973765 -0.037774 12 1 0 1.773750 2.199840 -0.271864 13 1 0 2.629614 0.110069 -0.819169 14 1 0 0.968937 0.013801 -1.408760 15 6 0 -1.591296 -0.074254 -0.785924 16 1 0 -2.467415 -0.098163 -1.438997 17 6 0 -1.267040 1.226041 -0.343296 18 1 0 -2.114037 1.928513 -0.482095 19 3 0 -0.655454 -0.101373 1.702217 20 1 0 1.702866 -1.047303 1.397881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376508 0.000000 3 C 3.327434 3.551259 0.000000 4 C 2.589300 1.499436 3.345876 0.000000 5 C 3.654602 3.397084 1.498302 2.571603 0.000000 6 C 3.015235 2.555929 2.576983 1.532562 1.530592 7 H 1.108894 2.087375 4.365424 3.474042 4.760483 8 H 4.263913 3.725525 2.163438 2.744059 1.108736 9 H 2.102515 1.089061 4.607890 2.150549 4.401298 10 H 4.356535 4.592365 1.091402 4.328040 2.146534 11 H 3.240113 2.107757 4.381843 1.116627 3.455913 12 H 4.557576 4.398979 2.103744 3.477418 1.117435 13 H 4.003428 3.428231 3.466853 2.164193 2.160819 14 H 2.632427 2.646910 2.720892 2.173595 2.170426 15 C 1.401677 2.553602 2.556736 3.359753 3.353412 16 H 2.095306 3.431472 3.421104 4.369725 4.341873 17 C 2.580005 3.316780 1.367381 3.643205 2.590354 18 H 3.430647 4.330388 2.083507 4.749308 3.487666 19 Li 2.544823 2.301740 2.366365 2.663687 2.804261 20 H 3.372285 2.182736 3.560038 1.108444 2.710459 6 7 8 9 10 6 C 0.000000 7 H 4.035182 0.000000 8 H 2.181290 5.361324 0.000000 9 H 3.470937 2.313646 4.597411 0.000000 10 H 3.504663 5.356497 2.526981 5.624560 0.000000 11 H 2.149400 3.914259 3.606371 2.324481 5.364397 12 H 2.146061 5.640005 1.756177 5.406177 2.373278 13 H 1.106918 4.951291 2.610137 4.187888 4.252869 14 H 1.112496 3.549996 3.091808 3.593927 3.706032 15 C 3.186456 2.087769 4.143434 3.448424 3.461711 16 H 4.160240 2.264442 5.185858 4.178482 4.182805 17 C 3.071860 3.447050 3.384294 4.342946 2.100170 18 H 4.131172 4.108366 4.238637 5.307267 2.316371 19 Li 3.125936 3.417699 2.811344 3.036288 3.068929 20 H 2.189350 4.254718 2.417352 2.620991 4.380551 11 12 13 14 15 11 H 0.000000 12 H 4.190176 0.000000 13 H 2.296459 2.323615 0.000000 14 H 2.650945 2.592108 1.764861 0.000000 15 C 4.186106 4.093812 4.225064 2.636374 0.000000 16 H 5.099815 4.962912 5.138799 3.438308 1.093005 17 C 4.628482 3.193711 4.081147 2.757595 1.411322 18 H 5.733656 3.902910 5.091423 3.745605 2.092043 19 Li 3.731582 3.885050 4.146537 3.511423 2.658455 20 H 1.746227 3.651987 2.667149 3.088984 4.070299 16 17 18 19 20 16 H 0.000000 17 C 2.096421 0.000000 18 H 2.268910 1.109115 0.000000 19 Li 3.626353 2.513998 3.319506 0.000000 20 H 5.132249 4.125546 5.192161 2.559116 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2736981 2.1447233 1.3687027 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3362689265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000238 -0.000225 0.000218 Rot= 1.000000 -0.000067 0.000075 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377945647847E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.28D-02 Max=1.39D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.13D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.66D-04 Max=6.42D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.27D-05 Max=8.15D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-05 Max=1.06D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.21D-06 Max=1.44D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.36D-07 Max=2.25D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=5.66D-08 Max=3.69D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=8.22D-09 Max=7.72D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453602 -0.000311423 0.000883352 2 6 0.000345070 -0.000615434 -0.000950268 3 6 -0.000151880 0.000315326 -0.000358712 4 6 0.000227108 -0.000341768 -0.000591024 5 6 -0.000208621 -0.000143741 0.001255985 6 6 0.000009954 0.000336640 0.000437428 7 1 -0.000085087 0.000023607 0.000205542 8 1 -0.000117967 -0.000091970 0.000119186 9 1 0.000054907 -0.000056926 -0.000107577 10 1 -0.000005099 0.000039451 -0.000151436 11 1 0.000028516 0.000016260 -0.000099357 12 1 0.000048199 -0.000022009 0.000236393 13 1 -0.000002581 0.000060778 0.000040047 14 1 0.000005215 0.000074307 0.000036173 15 6 -0.000487985 -0.000088679 0.000694753 16 1 -0.000076691 -0.000045202 0.000144746 17 6 0.000197523 0.000128408 -0.001140458 18 1 0.000133371 0.000012165 -0.000250773 19 3 0.000527090 0.000810486 -0.000355860 20 1 0.000012558 -0.000100275 -0.000048139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255985 RMS 0.000380315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 27 Maximum DWI gradient std dev = 0.015656866 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17862 NET REACTION COORDINATE UP TO THIS POINT = 12.14736 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088105 -1.346208 -0.470059 2 6 0 -0.010603 -1.787936 0.261073 3 6 0 -0.198686 1.765265 0.315465 4 6 0 1.365315 -1.198866 0.348578 5 6 0 1.245878 1.369799 0.271473 6 6 0 1.577039 0.075514 -0.475755 7 1 0 -1.784172 -2.154375 -0.773849 8 1 0 1.693112 1.358063 1.285950 9 1 0 -0.009344 -2.841209 0.538974 10 1 0 -0.313687 2.785067 0.686286 11 1 0 2.065914 -1.973014 -0.047508 12 1 0 1.780227 2.200096 -0.251731 13 1 0 2.629717 0.115727 -0.815683 14 1 0 0.969231 0.020677 -1.406040 15 6 0 -1.594915 -0.075185 -0.780554 16 1 0 -2.476023 -0.102877 -1.426990 17 6 0 -1.265235 1.226996 -0.351789 18 1 0 -2.106311 1.933699 -0.505075 19 3 0 -0.649088 -0.091243 1.697634 20 1 0 1.704569 -1.056452 1.394214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375023 0.000000 3 C 3.330072 3.558591 0.000000 4 C 2.590589 1.499270 3.351607 0.000000 5 C 3.657054 3.398551 1.498364 2.572597 0.000000 6 C 3.020649 2.556554 2.575749 1.532448 1.530749 7 H 1.109023 2.085878 4.366228 3.477372 4.763792 8 H 4.258147 3.721603 2.164845 2.742992 1.108746 9 H 2.101643 1.089319 4.615778 2.150170 4.402242 10 H 4.359391 4.602719 1.091206 4.336453 2.146462 11 H 3.243343 2.107462 4.385759 1.116703 3.456675 12 H 4.566319 4.401641 2.104017 3.476416 1.117436 13 H 4.009852 3.428502 3.464149 2.163879 2.160929 14 H 2.641414 2.647720 2.714994 2.173213 2.170418 15 C 1.403126 2.555102 2.556946 3.361631 3.356315 16 H 2.094733 3.430347 3.422334 4.371466 4.348115 17 C 2.582003 3.322577 1.368389 3.646247 2.591243 18 H 3.434495 4.339302 2.083432 4.753302 3.486859 19 Li 2.542945 2.313037 2.357939 2.665446 2.785584 20 H 3.370238 2.181947 3.570457 1.108481 2.712497 6 7 8 9 10 6 C 0.000000 7 H 4.044627 0.000000 8 H 2.182203 5.354577 0.000000 9 H 3.471824 2.311982 4.592409 0.000000 10 H 3.502408 5.356530 2.534399 5.636427 0.000000 11 H 2.149153 3.922196 3.607376 2.324741 5.370315 12 H 2.146001 5.651458 1.755298 5.407637 2.367814 13 H 1.106932 4.963621 2.614860 4.188462 4.247931 14 H 1.112595 3.565354 3.091830 3.595981 3.696696 15 C 3.190126 2.087796 4.139536 3.450518 3.460377 16 H 4.167012 2.261393 5.184214 4.177078 4.181131 17 C 3.069169 3.446897 3.383960 4.349829 2.100150 18 H 4.125625 4.109545 4.239663 5.318557 2.314664 19 Li 3.115617 3.413672 2.784937 3.051897 3.067325 20 H 2.189611 4.251735 2.416968 2.618071 4.396793 11 12 13 14 15 11 H 0.000000 12 H 4.187860 0.000000 13 H 2.295823 2.320403 0.000000 14 H 2.650118 2.596153 1.764870 0.000000 15 C 4.188171 4.104649 4.229089 2.641073 0.000000 16 H 5.101919 4.980019 5.146850 3.447533 1.093160 17 C 4.629168 3.198715 4.076857 2.749452 1.410037 18 H 5.734041 3.903887 5.082466 3.732338 2.091179 19 Li 3.736016 3.866760 4.136443 3.502039 2.652596 20 H 1.746201 3.649653 2.667124 3.089069 4.071744 16 17 18 19 20 16 H 0.000000 17 C 2.095382 0.000000 18 H 2.265889 1.109205 0.000000 19 Li 3.619545 2.513469 3.328035 0.000000 20 H 5.132821 4.133086 5.202990 2.561912 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2755796 2.1441009 1.3658068 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2991916521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000201 -0.000216 0.000208 Rot= 1.000000 -0.000072 0.000073 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376215116296E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.40D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.12D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.69D-04 Max=6.47D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.23D-05 Max=8.10D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.33D-05 Max=1.06D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.20D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.32D-07 Max=2.24D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=5.47D-08 Max=3.48D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.79D-09 Max=6.47D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386432 -0.000265503 0.000783819 2 6 0.000285630 -0.000506670 -0.000788702 3 6 -0.000098367 0.000322213 -0.000396556 4 6 0.000209014 -0.000297189 -0.000559227 5 6 -0.000181288 -0.000126593 0.001115130 6 6 0.000016049 0.000308275 0.000375303 7 1 -0.000065151 0.000021608 0.000177281 8 1 -0.000113034 -0.000085192 0.000098827 9 1 0.000046879 -0.000046070 -0.000091773 10 1 0.000002166 0.000032645 -0.000143489 11 1 0.000021396 0.000016066 -0.000094167 12 1 0.000040892 -0.000027959 0.000220580 13 1 -0.000002201 0.000054929 0.000035361 14 1 0.000006117 0.000067578 0.000031896 15 6 -0.000419400 -0.000084102 0.000631896 16 1 -0.000062496 -0.000036135 0.000127756 17 6 0.000180646 0.000100901 -0.000967750 18 1 0.000118454 -0.000000562 -0.000211078 19 3 0.000385367 0.000641114 -0.000296020 20 1 0.000015758 -0.000089356 -0.000049088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115130 RMS 0.000329370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 26 Maximum DWI gradient std dev = 0.018208554 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17861 NET REACTION COORDINATE UP TO THIS POINT = 12.32596 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091520 -1.348313 -0.463313 2 6 0 -0.007747 -1.792336 0.254567 3 6 0 -0.199498 1.768126 0.311664 4 6 0 1.367135 -1.201489 0.343545 5 6 0 1.244300 1.368412 0.281335 6 6 0 1.577225 0.078289 -0.472607 7 1 0 -1.794130 -2.154784 -0.756776 8 1 0 1.682097 1.348603 1.299813 9 1 0 -0.004231 -2.846483 0.530072 10 1 0 -0.314283 2.791718 0.671433 11 1 0 2.068330 -1.972266 -0.058224 12 1 0 1.787360 2.200200 -0.230399 13 1 0 2.629907 0.121649 -0.812181 14 1 0 0.969648 0.027897 -1.403402 15 6 0 -1.598519 -0.076225 -0.774909 16 1 0 -2.484458 -0.107398 -1.414801 17 6 0 -1.263341 1.227894 -0.360057 18 1 0 -2.098705 1.938291 -0.527426 19 3 0 -0.643857 -0.082103 1.693198 20 1 0 1.706888 -1.065888 1.389967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373708 0.000000 3 C 3.332939 3.566079 0.000000 4 C 2.591826 1.499106 3.357673 0.000000 5 C 3.659392 3.399804 1.498414 2.573587 0.000000 6 C 3.026133 2.557373 2.574368 1.532342 1.530909 7 H 1.109133 2.084549 4.367337 3.480384 4.766826 8 H 4.251460 3.716666 2.166296 2.741645 1.108763 9 H 2.100839 1.089560 4.623899 2.149754 4.402958 10 H 4.362522 4.613165 1.091032 4.345156 2.146430 11 H 3.246239 2.107204 4.389805 1.116775 3.457521 12 H 4.575384 4.404310 2.104311 3.475268 1.117433 13 H 4.016406 3.429068 3.461133 2.163559 2.161041 14 H 2.650686 2.649040 2.708643 2.172834 2.170427 15 C 1.404403 2.556446 2.557250 3.363371 3.359203 16 H 2.094152 3.429271 3.423348 4.373052 4.354139 17 C 2.583994 3.328073 1.369241 3.649159 2.592179 18 H 3.438066 4.347551 2.083271 4.756980 3.486336 19 Li 2.540517 2.323616 2.351475 2.668086 2.768120 20 H 3.368308 2.181016 3.581715 1.108521 2.714566 6 7 8 9 10 6 C 0.000000 7 H 4.053813 0.000000 8 H 2.183156 5.346721 0.000000 9 H 3.472846 2.310446 4.586387 0.000000 10 H 3.499904 5.357015 2.542238 5.648489 0.000000 11 H 2.148877 3.929361 3.608547 2.325049 5.376317 12 H 2.146003 5.663040 1.754380 5.408985 2.362223 13 H 1.106946 4.975672 2.619977 4.189288 4.242480 14 H 1.112685 3.580599 3.091799 3.598447 3.686750 15 C 3.193839 2.087822 4.134857 3.452400 3.459228 16 H 4.173664 2.258614 5.181626 4.175721 4.179342 17 C 3.066443 3.446974 3.383096 4.356402 2.100054 18 H 4.120082 4.110794 4.240401 5.329089 2.312955 19 Li 3.106387 3.409032 2.758937 3.066559 3.067812 20 H 2.189779 4.248685 2.416301 2.614931 4.413905 11 12 13 14 15 11 H 0.000000 12 H 4.185458 0.000000 13 H 2.295278 2.317052 0.000000 14 H 2.649010 2.600671 1.764877 0.000000 15 C 4.189796 4.116160 4.233217 2.646002 0.000000 16 H 5.103519 4.997623 5.154836 3.456773 1.093307 17 C 4.629487 3.204522 4.072538 2.741314 1.408961 18 H 5.733828 3.906190 5.073563 3.719104 2.090385 19 Li 3.741143 3.849668 4.127465 3.493484 2.646312 20 H 1.746257 3.646834 2.666770 3.089142 4.073308 16 17 18 19 20 16 H 0.000000 17 C 2.094425 0.000000 18 H 2.262981 1.109284 0.000000 19 Li 3.612216 2.513107 3.336128 0.000000 20 H 5.133498 4.140807 5.213831 2.566279 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2773350 2.1433363 1.3629148 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2615763261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000160 -0.000205 0.000202 Rot= 1.000000 -0.000077 0.000069 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374737658308E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.41D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.11D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.72D-04 Max=6.52D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.21D-05 Max=8.05D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.33D-05 Max=1.06D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.18D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.30D-07 Max=2.23D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.32D-08 Max=3.27D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.41D-09 Max=5.28D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312730 -0.000217656 0.000669178 2 6 0.000226385 -0.000396661 -0.000623632 3 6 -0.000045486 0.000318348 -0.000418218 4 6 0.000189507 -0.000249460 -0.000512182 5 6 -0.000154584 -0.000109598 0.000963065 6 6 0.000021151 0.000273052 0.000311260 7 1 -0.000046043 0.000019044 0.000146979 8 1 -0.000107245 -0.000077079 0.000075401 9 1 0.000038303 -0.000035080 -0.000074576 10 1 0.000009359 0.000024171 -0.000133491 11 1 0.000014052 0.000015791 -0.000086466 12 1 0.000031065 -0.000035327 0.000202656 13 1 -0.000002036 0.000048154 0.000030214 14 1 0.000006729 0.000059503 0.000027610 15 6 -0.000350486 -0.000075139 0.000561653 16 1 -0.000048869 -0.000027367 0.000110927 17 6 0.000156191 0.000076171 -0.000788928 18 1 0.000101139 -0.000011185 -0.000170198 19 3 0.000255096 0.000477434 -0.000242378 20 1 0.000018502 -0.000077117 -0.000048872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963065 RMS 0.000277160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 26 Maximum DWI gradient std dev = 0.022008713 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17859 NET REACTION COORDINATE UP TO THIS POINT = 12.50455 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094814 -1.350331 -0.456549 2 6 0 -0.004956 -1.796407 0.248581 3 6 0 -0.199999 1.771467 0.306928 4 6 0 1.369093 -1.204117 0.338098 5 6 0 1.242712 1.366878 0.291428 6 6 0 1.577498 0.081191 -0.469562 7 1 0 -1.803304 -2.155294 -0.740203 8 1 0 1.670063 1.338285 1.314150 9 1 0 0.000789 -2.851395 0.521690 10 1 0 -0.314233 2.798945 0.655162 11 1 0 2.070419 -1.971549 -0.069981 12 1 0 1.795212 2.200075 -0.207735 13 1 0 2.630193 0.127832 -0.808704 14 1 0 0.970196 0.035431 -1.400873 15 6 0 -1.602115 -0.077372 -0.768947 16 1 0 -2.492773 -0.111706 -1.402329 17 6 0 -1.261402 1.228757 -0.367991 18 1 0 -2.091392 1.942251 -0.548842 19 3 0 -0.639933 -0.074153 1.688843 20 1 0 1.709968 -1.075579 1.385093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372583 0.000000 3 C 3.336048 3.573678 0.000000 4 C 2.593006 1.498944 3.364092 0.000000 5 C 3.661519 3.400718 1.498449 2.574522 0.000000 6 C 3.031613 2.558372 2.572832 1.532242 1.531071 7 H 1.109226 2.083398 4.368812 3.483041 4.769504 8 H 4.243652 3.710448 2.167781 2.739903 1.108786 9 H 2.100117 1.089780 4.632202 2.149299 4.403319 10 H 4.365971 4.623659 1.090884 4.354150 2.146438 11 H 3.248700 2.106974 4.393976 1.116843 3.458440 12 H 4.584708 4.406893 2.104626 3.473907 1.117425 13 H 4.023016 3.429950 3.457768 2.163242 2.161163 14 H 2.660141 2.650896 2.701807 2.172467 2.170461 15 C 1.405479 2.557608 2.557663 3.364992 3.362037 16 H 2.093557 3.428259 3.424137 4.374524 4.359917 17 C 2.585980 3.333232 1.369900 3.651977 2.593164 18 H 3.441334 4.355073 2.082997 4.760383 3.486167 19 Li 2.537372 2.333176 2.347242 2.671613 2.752034 20 H 3.366592 2.179959 3.593895 1.108566 2.716620 6 7 8 9 10 6 C 0.000000 7 H 4.062627 0.000000 8 H 2.184143 5.337578 0.000000 9 H 3.473997 2.309043 4.579071 0.000000 10 H 3.497118 5.358065 2.550534 5.660689 0.000000 11 H 2.148576 3.935567 3.609862 2.325419 5.382380 12 H 2.146071 5.674688 1.753420 5.410117 2.356480 13 H 1.106959 4.987309 2.625558 4.190406 4.236436 14 H 1.112766 3.595561 3.091697 3.601355 3.676146 15 C 3.197610 2.087837 4.129228 3.454019 3.458312 16 H 4.180236 2.256110 5.177928 4.174398 4.177463 17 C 3.063752 3.447318 3.381580 4.362603 2.099872 18 H 4.114679 4.112115 4.240762 5.338755 2.311243 19 Li 3.098361 3.403651 2.733397 3.079910 3.070711 20 H 2.189843 4.245674 2.415235 2.611567 4.431944 11 12 13 14 15 11 H 0.000000 12 H 4.182961 0.000000 13 H 2.294877 2.313557 0.000000 14 H 2.647590 2.605746 1.764878 0.000000 15 C 4.190938 4.128384 4.237466 2.651195 0.000000 16 H 5.104595 5.015796 5.162805 3.466094 1.093446 17 C 4.629449 3.211235 4.068264 2.733294 1.408128 18 H 5.733046 3.910054 5.064880 3.706108 2.089669 19 Li 3.746943 3.833934 4.119740 3.485809 2.639419 20 H 1.746404 3.643388 2.666038 3.089209 4.075070 16 17 18 19 20 16 H 0.000000 17 C 2.093555 0.000000 18 H 2.260152 1.109353 0.000000 19 Li 3.604133 2.512840 3.343629 0.000000 20 H 5.134375 4.148772 5.224724 2.572382 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2789568 2.1424732 1.3600436 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2238919692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000116 -0.000193 0.000199 Rot= 1.000000 -0.000082 0.000063 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.373515083214E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.41D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.11D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.75D-04 Max=6.55D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.19D-05 Max=8.01D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.32D-05 Max=1.06D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.17D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.29D-07 Max=2.21D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.25D-08 Max=3.07D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.15D-09 Max=4.46D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236272 -0.000169765 0.000543817 2 6 0.000170417 -0.000291304 -0.000464511 3 6 0.000003801 0.000300903 -0.000417156 4 6 0.000167992 -0.000200096 -0.000448978 5 6 -0.000129416 -0.000091309 0.000801921 6 6 0.000024635 0.000231515 0.000248014 7 1 -0.000028843 0.000015972 0.000115854 8 1 -0.000100339 -0.000067207 0.000048842 9 1 0.000029655 -0.000024656 -0.000057135 10 1 0.000015980 0.000013772 -0.000121074 11 1 0.000006919 0.000015570 -0.000075814 12 1 0.000018282 -0.000044065 0.000182426 13 1 -0.000002125 0.000040540 0.000024841 14 1 0.000007005 0.000050160 0.000023467 15 6 -0.000283032 -0.000061011 0.000484411 16 1 -0.000035992 -0.000019129 0.000094499 17 6 0.000125693 0.000054724 -0.000611638 18 1 0.000082256 -0.000018995 -0.000130128 19 3 0.000143305 0.000328179 -0.000194461 20 1 0.000020079 -0.000063797 -0.000047199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801921 RMS 0.000225294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 25 Maximum DWI gradient std dev = 0.027997213 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17856 NET REACTION COORDINATE UP TO THIS POINT = 12.68311 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097898 -1.352225 -0.449893 2 6 0 -0.002237 -1.800069 0.243240 3 6 0 -0.200136 1.775315 0.301156 4 6 0 1.371213 -1.206727 0.332282 5 6 0 1.241099 1.365145 0.301705 6 6 0 1.577873 0.084184 -0.466659 7 1 0 -1.811503 -2.155927 -0.724458 8 1 0 1.656895 1.327016 1.328901 9 1 0 0.005657 -2.855843 0.514021 10 1 0 -0.313390 2.806783 0.637335 11 1 0 2.072134 -1.970892 -0.082740 12 1 0 1.803798 2.199628 -0.183693 13 1 0 2.630585 0.134243 -0.805294 14 1 0 0.970884 0.043199 -1.398480 15 6 0 -1.605711 -0.078614 -0.762628 16 1 0 -2.501035 -0.115768 -1.389462 17 6 0 -1.259479 1.229618 -0.375465 18 1 0 -2.084569 1.945563 -0.568974 19 3 0 -0.637470 -0.067589 1.684507 20 1 0 1.713913 -1.085442 1.379598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371667 0.000000 3 C 3.339395 3.581325 0.000000 4 C 2.594124 1.498783 3.370858 0.000000 5 C 3.663319 3.401159 1.498466 2.575343 0.000000 6 C 3.036989 2.559514 2.571144 1.532144 1.531229 7 H 1.109304 2.082431 4.370704 3.485306 4.771723 8 H 4.234539 3.702707 2.169284 2.737648 1.108815 9 H 2.099484 1.089974 4.640613 2.148804 4.403197 10 H 4.369767 4.634136 1.090765 4.363394 2.146486 11 H 3.250639 2.106765 4.398256 1.116907 3.459416 12 H 4.594166 4.409264 2.104964 3.472264 1.117409 13 H 4.029576 3.431143 3.454031 2.162937 2.161305 14 H 2.669622 2.653271 2.694489 2.172122 2.170527 15 C 1.406329 2.558575 2.558188 3.366533 3.364754 16 H 2.092943 3.427328 3.424693 4.375946 4.365401 17 C 2.587964 3.338032 1.370331 3.654753 2.594189 18 H 3.444286 4.361830 2.082593 4.763573 3.486407 19 Li 2.533366 2.341422 2.345468 2.675996 2.737498 20 H 3.365188 2.178801 3.607015 1.108614 2.718600 6 7 8 9 10 6 C 0.000000 7 H 4.070924 0.000000 8 H 2.185157 5.327003 0.000000 9 H 3.475249 2.307766 4.570222 0.000000 10 H 3.494027 5.359786 2.559296 5.672947 0.000000 11 H 2.148260 3.940644 3.611281 2.325853 5.388451 12 H 2.146210 5.686272 1.752419 5.410907 2.350576 13 H 1.106970 4.998356 2.631647 4.191833 4.229732 14 H 1.112837 3.610005 3.091505 3.604687 3.664873 15 C 3.201454 2.087831 4.122485 3.455336 3.457673 16 H 4.186770 2.253871 5.172959 4.173100 4.175524 17 C 3.061193 3.447962 3.379287 4.368380 2.099594 18 H 4.109584 4.113510 4.240645 5.347469 2.309535 19 Li 3.091650 3.397443 2.708411 3.091603 3.076298 20 H 2.189794 4.242823 2.413664 2.608004 4.450879 11 12 13 14 15 11 H 0.000000 12 H 4.180363 0.000000 13 H 2.294678 2.309931 0.000000 14 H 2.645843 2.611444 1.764871 0.000000 15 C 4.191599 4.141292 4.241855 2.656687 0.000000 16 H 5.105182 5.034534 5.170811 3.475568 1.093576 17 C 4.629103 3.218907 4.064136 2.725558 1.407566 18 H 5.731773 3.915659 5.056620 3.693624 2.089043 19 Li 3.753355 3.819717 4.113397 3.479064 2.631745 20 H 1.746647 3.639182 2.664897 3.089278 4.077099 16 17 18 19 20 16 H 0.000000 17 C 2.092777 0.000000 18 H 2.257373 1.109413 0.000000 19 Li 3.595064 2.512593 3.350381 0.000000 20 H 5.135538 4.157019 5.235684 2.580310 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2804373 2.1415630 1.3572149 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1867248223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000070 -0.000179 0.000199 Rot= 1.000000 -0.000087 0.000056 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.372542267555E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.41D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.11D-03 Max=3.10D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.77D-04 Max=6.56D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.16D-05 Max=7.96D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.31D-05 Max=1.06D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.15D-06 Max=1.46D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.28D-07 Max=2.19D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.19D-08 Max=3.08D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=4.41D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162255 -0.000124222 0.000414178 2 6 0.000120434 -0.000197183 -0.000322107 3 6 0.000045976 0.000267927 -0.000387757 4 6 0.000143396 -0.000150991 -0.000370119 5 6 -0.000106157 -0.000069475 0.000634658 6 6 0.000025956 0.000185112 0.000188816 7 1 -0.000014615 0.000012568 0.000085485 8 1 -0.000091892 -0.000055097 0.000019540 9 1 0.000021457 -0.000015531 -0.000040899 10 1 0.000021375 0.000001350 -0.000105889 11 1 0.000000532 0.000015500 -0.000061982 12 1 0.000002454 -0.000053710 0.000159585 13 1 -0.000002446 0.000032251 0.000019583 14 1 0.000006935 0.000039788 0.000019600 15 6 -0.000218609 -0.000041763 0.000400658 16 1 -0.000023912 -0.000011649 0.000078543 17 6 0.000091817 0.000036566 -0.000444427 18 1 0.000063053 -0.000023586 -0.000093038 19 3 0.000056816 0.000201941 -0.000150630 20 1 0.000019687 -0.000049795 -0.000043798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634658 RMS 0.000175256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 24 Maximum DWI gradient std dev = 0.037984939 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17854 NET REACTION COORDINATE UP TO THIS POINT = 12.86164 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100676 -1.353953 -0.443494 2 6 0 0.000415 -1.803269 0.238613 3 6 0 -0.199867 1.779663 0.294299 4 6 0 1.373510 -1.209291 0.326204 5 6 0 1.239441 1.363175 0.312064 6 6 0 1.578367 0.087204 -0.463925 7 1 0 -1.818549 -2.156690 -0.709906 8 1 0 1.642549 1.314807 1.343910 9 1 0 0.010337 -2.859768 0.507155 10 1 0 -0.311623 2.815218 0.617895 11 1 0 2.073476 -1.970311 -0.096293 12 1 0 1.813046 2.198762 -0.158383 13 1 0 2.631099 0.140811 -0.801976 14 1 0 0.971733 0.051060 -1.396246 15 6 0 -1.609325 -0.079919 -0.755915 16 1 0 -2.509327 -0.119548 -1.376069 17 6 0 -1.257647 1.230514 -0.382349 18 1 0 -2.078420 1.948257 -0.587497 19 3 0 -0.636558 -0.062551 1.680147 20 1 0 1.718722 -1.095339 1.373573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370969 0.000000 3 C 3.342955 3.588957 0.000000 4 C 2.595180 1.498623 3.377925 0.000000 5 C 3.664670 3.401022 1.498461 2.575996 0.000000 6 C 3.042141 2.560738 2.569326 1.532047 1.531382 7 H 1.109370 2.081640 4.373035 3.487166 4.773382 8 H 4.224024 3.693330 2.170777 2.734808 1.108848 9 H 2.098943 1.090140 4.649066 2.148269 4.402501 10 H 4.373915 4.644528 1.090677 4.372805 2.146569 11 H 3.252028 2.106572 4.402607 1.116964 3.460419 12 H 4.603569 4.411290 2.105322 3.470279 1.117384 13 H 4.035960 3.432603 3.449930 2.162659 2.161474 14 H 2.678932 2.656079 2.686756 2.171806 2.170631 15 C 1.406945 2.559352 2.558821 3.368051 3.367279 16 H 2.092308 3.426503 3.425017 4.377408 4.370529 17 C 2.589952 3.342478 1.370517 3.657552 2.595238 18 H 3.446928 4.367833 2.082054 4.766632 3.487081 19 Li 2.528433 2.348160 2.346279 2.681146 2.724650 20 H 3.364167 2.177585 3.620974 1.108665 2.720442 6 7 8 9 10 6 C 0.000000 7 H 4.078554 0.000000 8 H 2.186183 5.314946 0.000000 9 H 3.476544 2.306594 4.559754 0.000000 10 H 3.490624 5.362252 2.568486 5.685190 0.000000 11 H 2.147941 3.944504 3.612739 2.326333 5.394445 12 H 2.146417 5.697597 1.751380 5.411231 2.344534 13 H 1.106976 5.008627 2.638243 4.193530 4.222333 14 H 1.112895 3.623657 3.091199 3.608342 3.652990 15 C 3.205397 2.087791 4.114512 3.456329 3.457340 16 H 4.193328 2.251866 5.166599 4.171816 4.173565 17 C 3.058887 3.448921 3.376125 4.373719 2.099222 18 H 4.104983 4.114986 4.239954 5.355210 2.307848 19 Li 3.086318 3.390409 2.684120 3.101420 3.084722 20 H 2.189635 4.240240 2.411531 2.604318 4.470548 11 12 13 14 15 11 H 0.000000 12 H 4.177660 0.000000 13 H 2.294726 2.306205 0.000000 14 H 2.643795 2.617773 1.764853 0.000000 15 C 4.191861 4.154762 4.246414 2.662524 0.000000 16 H 5.105412 5.053734 5.178933 3.485296 1.093694 17 C 4.628551 3.227509 4.060281 2.718314 1.407289 18 H 5.730157 3.923060 5.049003 3.681965 2.088519 19 Li 3.760262 3.807136 4.108511 3.473283 2.623161 20 H 1.746978 3.634127 2.663364 3.089355 4.079423 16 17 18 19 20 16 H 0.000000 17 C 2.092092 0.000000 18 H 2.254627 1.109463 0.000000 19 Li 3.584825 2.512302 3.356266 0.000000 20 H 5.137032 4.165529 5.246671 2.589977 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2817705 2.1406551 1.3544483 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1506272142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= -0.000024 -0.000164 0.000202 Rot= 1.000000 -0.000090 0.000048 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371809148357E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.42D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.10D-03 Max=3.09D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.78D-04 Max=6.57D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.14D-05 Max=7.92D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.31D-05 Max=1.05D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.14D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.28D-07 Max=2.17D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.13D-08 Max=3.06D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=7.01D-09 Max=4.35D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096415 -0.000083757 0.000288183 2 6 0.000077715 -0.000120153 -0.000206308 3 6 0.000077308 0.000218936 -0.000326696 4 6 0.000114398 -0.000103986 -0.000278205 5 6 -0.000084334 -0.000041672 0.000465088 6 6 0.000024740 0.000136203 0.000136634 7 1 -0.000004080 0.000009178 0.000057621 8 1 -0.000081267 -0.000040416 -0.000011306 9 1 0.000014143 -0.000008251 -0.000027291 10 1 0.000024822 -0.000012958 -0.000087675 11 1 -0.000004493 0.000015514 -0.000045195 12 1 -0.000015846 -0.000063160 0.000133742 13 1 -0.000002928 0.000023519 0.000014785 14 1 0.000006542 0.000028824 0.000016077 15 6 -0.000158200 -0.000018548 0.000310996 16 1 -0.000012458 -0.000005117 0.000062954 17 6 0.000058094 0.000020995 -0.000295341 18 1 0.000045117 -0.000025124 -0.000060833 19 3 0.000000471 0.000105586 -0.000108808 20 1 0.000016670 -0.000035614 -0.000038422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465088 RMS 0.000128101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 31 Maximum DWI gradient std dev = 0.055661372 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17853 NET REACTION COORDINATE UP TO THIS POINT = 13.04017 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103077 -1.355491 -0.437501 2 6 0 0.003029 -1.806030 0.234621 3 6 0 -0.199169 1.784464 0.286388 4 6 0 1.375964 -1.211771 0.320057 5 6 0 1.237723 1.360971 0.322345 6 6 0 1.579002 0.090171 -0.461346 7 1 0 -1.824347 -2.157572 -0.696870 8 1 0 1.627108 1.301838 1.358928 9 1 0 0.014856 -2.863222 0.500905 10 1 0 -0.308843 2.824184 0.596881 11 1 0 2.074547 -1.969791 -0.110180 12 1 0 1.822785 2.197401 -0.132130 13 1 0 2.631763 0.147414 -0.798710 14 1 0 0.972793 0.058811 -1.394172 15 6 0 -1.612998 -0.081236 -0.748746 16 1 0 -2.517777 -0.123010 -1.361963 17 6 0 -1.255979 1.231488 -0.388548 18 1 0 -2.073067 1.950417 -0.604209 19 3 0 -0.637168 -0.059045 1.675738 20 1 0 1.724178 -1.105061 1.367248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370475 0.000000 3 C 3.346697 3.596555 0.000000 4 C 2.596188 1.498464 3.385203 0.000000 5 C 3.665498 3.400303 1.498432 2.576454 0.000000 6 C 3.046975 2.561960 2.567417 1.531949 1.531527 7 H 1.109431 2.081000 4.375803 3.488649 4.774434 8 H 4.212180 3.682464 2.172224 2.731402 1.108882 9 H 2.098483 1.090277 4.657554 2.147700 4.401261 10 H 4.378405 4.654823 1.090620 4.382252 2.146678 11 H 3.252967 2.106393 4.406981 1.117012 3.461405 12 H 4.612695 4.412876 2.105700 3.467935 1.117345 13 H 4.042057 3.434233 3.445512 2.162418 2.161674 14 H 2.687881 2.659142 2.678742 2.171521 2.170770 15 C 1.407345 2.559974 2.559541 3.369621 3.369542 16 H 2.091654 3.425798 3.425121 4.379019 4.375257 17 C 2.591956 3.346633 1.370463 3.660431 2.596283 18 H 3.449305 4.373180 2.081393 4.769645 3.488163 19 Li 2.522622 2.353429 2.349609 2.686885 2.713547 20 H 3.363510 2.176363 3.635502 1.108715 2.722090 6 7 8 9 10 6 C 0.000000 7 H 4.085414 0.000000 8 H 2.187201 5.301544 0.000000 9 H 3.477789 2.305488 4.547888 0.000000 10 H 3.486922 5.365486 2.578014 5.697419 0.000000 11 H 2.147633 3.947257 3.614144 2.326794 5.400248 12 H 2.146679 5.708441 1.750308 5.411030 2.338408 13 H 1.106976 5.017992 2.645266 4.195370 4.214254 14 H 1.112941 3.636286 3.090761 3.612096 3.640628 15 C 3.209493 2.087710 4.105298 3.457020 3.457311 16 H 4.200018 2.250030 5.158828 4.170524 4.171619 17 C 3.056963 3.450193 3.372063 4.378675 2.098766 18 H 4.101041 4.116555 4.238615 5.362073 2.306203 19 Li 3.082338 3.382673 2.660699 3.109466 3.095923 20 H 2.189386 4.237970 2.408870 2.600665 4.490613 11 12 13 14 15 11 H 0.000000 12 H 4.174848 0.000000 13 H 2.295020 2.302439 0.000000 14 H 2.641537 2.624653 1.764825 0.000000 15 C 4.191944 4.168574 4.251209 2.668802 0.000000 16 H 5.105585 5.073191 5.187306 3.495450 1.093802 17 C 4.627967 3.236900 4.056845 2.711803 1.407284 18 H 5.728420 3.932114 5.042230 3.671442 2.088102 19 Li 3.767473 3.796223 4.105050 3.468460 2.613592 20 H 1.747372 3.628239 2.661537 3.089436 4.081959 16 17 18 19 20 16 H 0.000000 17 C 2.091491 0.000000 18 H 2.251901 1.109505 0.000000 19 Li 3.573291 2.511907 3.361235 0.000000 20 H 5.138793 4.174160 5.257533 2.601014 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2829583 2.1397793 1.3517437 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1157916250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000020 -0.000149 0.000206 Rot= 1.000000 -0.000092 0.000041 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371304086201E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.42D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.10D-03 Max=3.08D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.80D-04 Max=6.56D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.12D-05 Max=7.88D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-05 Max=1.04D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.14D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.28D-07 Max=2.15D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.08D-08 Max=3.02D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=6.93D-09 Max=4.25D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043248 -0.000050689 0.000173526 2 6 0.000041042 -0.000063133 -0.000122425 3 6 0.000094571 0.000155488 -0.000234491 4 6 0.000080088 -0.000060321 -0.000178209 5 6 -0.000062682 -0.000006599 0.000297751 6 6 0.000020688 0.000087649 0.000092768 7 1 0.000002724 0.000006270 0.000033790 8 1 -0.000067709 -0.000023280 -0.000041513 9 1 0.000007865 -0.000002893 -0.000017177 10 1 0.000025732 -0.000028797 -0.000066367 11 1 -0.000007498 0.000015230 -0.000026399 12 1 -0.000035171 -0.000070635 0.000104587 13 1 -0.000003467 0.000014629 0.000010622 14 1 0.000005833 0.000017860 0.000012853 15 6 -0.000101730 0.000006462 0.000215904 16 1 -0.000001145 0.000000390 0.000047548 17 6 0.000028086 0.000006560 -0.000169848 18 1 0.000029982 -0.000024499 -0.000034540 19 3 -0.000024883 0.000042057 -0.000067545 20 1 0.000010924 -0.000021749 -0.000030834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297751 RMS 0.000084450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 13 Maximum DWI gradient std dev = 0.090140073 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17854 NET REACTION COORDINATE UP TO THIS POINT = 13.21871 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105076 -1.356859 -0.432052 2 6 0 0.005683 -1.808536 0.230877 3 6 0 -0.198027 1.789657 0.277507 4 6 0 1.378499 -1.214109 0.314184 5 6 0 1.235965 1.358619 0.332320 6 6 0 1.579827 0.092982 -0.458825 7 1 0 -1.828930 -2.158550 -0.685622 8 1 0 1.610826 1.288570 1.373600 9 1 0 0.019396 -2.866496 0.494484 10 1 0 -0.305000 2.833603 0.574351 11 1 0 2.075669 -1.969239 -0.123457 12 1 0 1.832773 2.195531 -0.105557 13 1 0 2.632658 0.153844 -0.795316 14 1 0 0.974193 0.066177 -1.392210 15 6 0 -1.616847 -0.082504 -0.740937 16 1 0 -2.526661 -0.126132 -1.346712 17 6 0 -1.254534 1.232572 -0.393998 18 1 0 -2.068522 1.952187 -0.619080 19 3 0 -0.639162 -0.056884 1.671231 20 1 0 1.729626 -1.114262 1.361128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370136 0.000000 3 C 3.350638 3.604257 0.000000 4 C 2.597189 1.498302 3.392549 0.000000 5 C 3.665863 3.399229 1.498376 2.576737 0.000000 6 C 3.051468 2.563083 2.565474 1.531850 1.531662 7 H 1.109492 2.080453 4.379018 3.489869 4.774962 8 H 4.199380 3.670745 2.173581 2.727588 1.108914 9 H 2.098072 1.090392 4.666274 2.147103 4.399765 10 H 4.383256 4.665185 1.090588 4.391563 2.146795 11 H 3.253825 2.106233 4.411322 1.117048 3.462293 12 H 4.621367 4.414069 2.106092 3.465284 1.117291 13 H 4.047819 3.435841 3.440874 2.162221 2.161897 14 H 2.696348 2.662136 2.670662 2.171261 2.170929 15 C 1.407586 2.560510 2.560325 3.371336 3.371535 16 H 2.090980 3.425207 3.425036 4.380930 4.379610 17 C 2.594020 3.350665 1.370208 3.663418 2.597308 18 H 3.451521 4.378104 2.080633 4.772669 3.489573 19 Li 2.516110 2.357696 2.355160 2.692898 2.704151 20 H 3.363017 2.175193 3.650045 1.108762 2.723470 6 7 8 9 10 6 C 0.000000 7 H 4.091511 0.000000 8 H 2.188189 5.287244 0.000000 9 H 3.478829 2.304375 4.535423 0.000000 10 H 3.482962 5.369496 2.587724 5.709881 0.000000 11 H 2.147345 3.949400 3.615325 2.327053 5.405720 12 H 2.146973 5.718616 1.749213 5.410407 2.332270 13 H 1.106970 5.026427 2.652535 4.197043 4.205584 14 H 1.112977 3.647763 3.090186 3.615497 3.627994 15 C 3.213892 2.087584 4.094995 3.457479 3.457543 16 H 4.207089 2.248243 5.149784 4.169173 4.169687 17 C 3.055564 3.451766 3.367169 4.383453 2.098240 18 H 4.097899 4.118252 4.236598 5.368346 2.304600 19 Li 3.079531 3.374509 2.638423 3.116465 3.109618 20 H 2.189089 4.235924 2.405800 2.597361 4.510473 11 12 13 14 15 11 H 0.000000 12 H 4.171886 0.000000 13 H 2.295455 2.298711 0.000000 14 H 2.639299 2.631878 1.764787 0.000000 15 C 4.192341 4.182467 4.256420 2.675770 0.000000 16 H 5.106353 5.092666 5.196249 3.506427 1.093905 17 C 4.627639 3.246837 4.054007 2.706313 1.407503 18 H 5.726914 3.942464 5.036486 3.662360 2.087781 19 Li 3.774694 3.786927 4.102812 3.464495 2.602899 20 H 1.747777 3.621676 2.659664 3.089496 4.084371 16 17 18 19 20 16 H 0.000000 17 C 2.090944 0.000000 18 H 2.249166 1.109542 0.000000 19 Li 3.560258 2.511285 3.365259 0.000000 20 H 5.140504 4.182501 5.267853 2.612541 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2840220 2.1389256 1.3490409 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0814424879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Further Work\IRC.chk" B after Tr= 0.000058 -0.000132 0.000213 Rot= 1.000000 -0.000089 0.000036 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371016672737E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 60 RMS=1.29D-02 Max=1.42D-01 NDo= 60 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=2.09D-03 Max=3.08D-02 NDo= 63 LinEq1: Iter= 2 NonCon= 60 RMS=4.81D-04 Max=6.55D-03 NDo= 63 LinEq1: Iter= 3 NonCon= 60 RMS=8.10D-05 Max=7.84D-04 NDo= 63 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-05 Max=1.02D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 60 RMS=2.14D-06 Max=1.45D-05 NDo= 63 LinEq1: Iter= 6 NonCon= 60 RMS=3.29D-07 Max=2.13D-06 NDo= 63 LinEq1: Iter= 7 NonCon= 33 RMS=5.04D-08 Max=2.97D-07 NDo= 63 LinEq1: Iter= 8 NonCon= 0 RMS=6.86D-09 Max=4.52D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003869 -0.000025601 0.000075611 2 6 0.000006084 -0.000023483 -0.000066437 3 6 0.000095572 0.000081359 -0.000116713 4 6 0.000041018 -0.000020592 -0.000077847 5 6 -0.000040230 0.000034154 0.000138060 6 6 0.000013107 0.000042178 0.000055208 7 1 0.000006499 0.000004153 0.000014751 8 1 -0.000050687 -0.000004661 -0.000067858 9 1 0.000002261 0.000001438 -0.000010169 10 1 0.000023863 -0.000045893 -0.000042305 11 1 -0.000007795 0.000013592 -0.000007693 12 1 -0.000053133 -0.000073792 0.000072238 13 1 -0.000003990 0.000005922 0.000006821 14 1 0.000004667 0.000007556 0.000009684 15 6 -0.000047380 0.000030683 0.000114654 16 1 0.000011225 0.000004987 0.000032275 17 6 0.000004226 -0.000008535 -0.000069165 18 1 0.000018413 -0.000023068 -0.000013921 19 3 -0.000023358 0.000008265 -0.000026500 20 1 0.000003508 -0.000008661 -0.000020694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138060 RMS 0.000046040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 17 Maximum DWI gradient std dev = 0.175180032 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17854 NET REACTION COORDINATE UP TO THIS POINT = 13.39725 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001018 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.108619 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07152 -13.39725 2 -0.07149 -13.21871 3 -0.07144 -13.04017 4 -0.07136 -12.86164 5 -0.07127 -12.68311 6 -0.07115 -12.50455 7 -0.07100 -12.32596 8 -0.07082 -12.14736 9 -0.07063 -11.96873 10 -0.07041 -11.79010 11 -0.07017 -11.61146 12 -0.06991 -11.43281 13 -0.06963 -11.25417 14 -0.06934 -11.07552 15 -0.06904 -10.89687 16 -0.06873 -10.71822 17 -0.06842 -10.53957 18 -0.06810 -10.36093 19 -0.06777 -10.18229 20 -0.06744 -10.00366 21 -0.06711 -9.82504 22 -0.06677 -9.64643 23 -0.06642 -9.46783 24 -0.06606 -9.28925 25 -0.06569 -9.11068 26 -0.06530 -8.93211 27 -0.06489 -8.75354 28 -0.06445 -8.57496 29 -0.06397 -8.39637 30 -0.06347 -8.21776 31 -0.06292 -8.03915 32 -0.06233 -7.86053 33 -0.06169 -7.68190 34 -0.06101 -7.50327 35 -0.06028 -7.32463 36 -0.05950 -7.14599 37 -0.05867 -6.96734 38 -0.05779 -6.78870 39 -0.05686 -6.61005 40 -0.05588 -6.43140 41 -0.05484 -6.25274 42 -0.05375 -6.07409 43 -0.05261 -5.89544 44 -0.05141 -5.71678 45 -0.05016 -5.53813 46 -0.04886 -5.35947 47 -0.04750 -5.18082 48 -0.04610 -5.00216 49 -0.04464 -4.82351 50 -0.04314 -4.64486 51 -0.04158 -4.46620 52 -0.03998 -4.28755 53 -0.03833 -4.10889 54 -0.03664 -3.93024 55 -0.03490 -3.75159 56 -0.03312 -3.57293 57 -0.03130 -3.39428 58 -0.02944 -3.21563 59 -0.02754 -3.03698 60 -0.02561 -2.85833 61 -0.02365 -2.67969 62 -0.02167 -2.50104 63 -0.01966 -2.32239 64 -0.01765 -2.14374 65 -0.01563 -1.96510 66 -0.01362 -1.78646 67 -0.01164 -1.60781 68 -0.00970 -1.42917 69 -0.00784 -1.25052 70 -0.00607 -1.07188 71 -0.00443 -0.89324 72 -0.00298 -0.71459 73 -0.00175 -0.53595 74 -0.00081 -0.35731 75 -0.00021 -0.17869 76 0.00000 0.00000 77 -0.00022 0.17869 78 -0.00091 0.35731 79 -0.00208 0.53595 80 -0.00371 0.71460 81 -0.00580 0.89325 82 -0.00830 1.07189 83 -0.01116 1.25054 84 -0.01434 1.42919 85 -0.01778 1.60784 86 -0.02142 1.78650 87 -0.02520 1.96515 88 -0.02908 2.14380 89 -0.03300 2.32245 90 -0.03690 2.50109 91 -0.04074 2.67974 92 -0.04446 2.85839 93 -0.04800 3.03703 94 -0.05132 3.21566 95 -0.05437 3.39427 96 -0.05709 3.57284 97 -0.05947 3.75135 98 -0.06151 3.92975 99 -0.06323 4.10804 100 -0.06471 4.28632 101 -0.06601 4.46469 102 -0.06718 4.64320 103 -0.06824 4.82178 104 -0.06920 5.00040 105 -0.07009 5.17903 106 -0.07089 5.35766 107 -0.07162 5.53629 108 -0.07227 5.71491 109 -0.07286 5.89352 110 -0.07340 6.07212 111 -0.07388 6.25071 112 -0.07431 6.42928 113 -0.07471 6.60786 114 -0.07507 6.78644 115 -0.07541 6.96503 116 -0.07572 7.14363 117 -0.07601 7.32225 118 -0.07628 7.50087 119 -0.07653 7.67951 120 -0.07676 7.85815 121 -0.07697 8.03679 122 -0.07717 8.21544 123 -0.07735 8.39410 124 -0.07752 8.57275 125 -0.07767 8.75140 126 -0.07780 8.93005 127 -0.07792 9.10870 128 -0.07803 9.28734 129 -0.07812 9.46597 130 -0.07820 9.64460 131 -0.07827 9.82322 132 -0.07833 10.00183 133 -0.07837 10.18042 134 -0.07841 10.35900 135 -0.07843 10.53755 -------------------------------------------------------------------------- Total number of points: 134 Total number of gradient calculations: 135 Total number of Hessian calculations: 135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105076 -1.356859 -0.432052 2 6 0 0.005683 -1.808536 0.230877 3 6 0 -0.198027 1.789657 0.277507 4 6 0 1.378499 -1.214109 0.314184 5 6 0 1.235965 1.358619 0.332320 6 6 0 1.579827 0.092982 -0.458825 7 1 0 -1.828930 -2.158550 -0.685622 8 1 0 1.610826 1.288570 1.373600 9 1 0 0.019396 -2.866496 0.494484 10 1 0 -0.305000 2.833603 0.574351 11 1 0 2.075669 -1.969239 -0.123457 12 1 0 1.832773 2.195531 -0.105557 13 1 0 2.632658 0.153844 -0.795316 14 1 0 0.974193 0.066177 -1.392210 15 6 0 -1.616847 -0.082504 -0.740937 16 1 0 -2.526661 -0.126132 -1.346712 17 6 0 -1.254534 1.232572 -0.393998 18 1 0 -2.068522 1.952187 -0.619080 19 3 0 -0.639162 -0.056884 1.671231 20 1 0 1.729626 -1.114262 1.361128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370136 0.000000 3 C 3.350638 3.604257 0.000000 4 C 2.597189 1.498302 3.392549 0.000000 5 C 3.665863 3.399229 1.498376 2.576737 0.000000 6 C 3.051468 2.563083 2.565474 1.531850 1.531662 7 H 1.109492 2.080453 4.379018 3.489869 4.774962 8 H 4.199380 3.670745 2.173581 2.727588 1.108914 9 H 2.098072 1.090392 4.666274 2.147103 4.399765 10 H 4.383256 4.665185 1.090588 4.391563 2.146795 11 H 3.253825 2.106233 4.411322 1.117048 3.462293 12 H 4.621367 4.414069 2.106092 3.465284 1.117291 13 H 4.047819 3.435841 3.440874 2.162221 2.161897 14 H 2.696348 2.662136 2.670662 2.171261 2.170929 15 C 1.407586 2.560510 2.560325 3.371336 3.371535 16 H 2.090980 3.425207 3.425036 4.380930 4.379610 17 C 2.594020 3.350665 1.370208 3.663418 2.597308 18 H 3.451521 4.378104 2.080633 4.772669 3.489573 19 Li 2.516110 2.357696 2.355160 2.692898 2.704151 20 H 3.363017 2.175193 3.650045 1.108762 2.723470 6 7 8 9 10 6 C 0.000000 7 H 4.091511 0.000000 8 H 2.188189 5.287244 0.000000 9 H 3.478829 2.304375 4.535423 0.000000 10 H 3.482962 5.369496 2.587724 5.709881 0.000000 11 H 2.147345 3.949400 3.615325 2.327053 5.405720 12 H 2.146973 5.718616 1.749213 5.410407 2.332270 13 H 1.106970 5.026427 2.652535 4.197043 4.205584 14 H 1.112977 3.647763 3.090186 3.615497 3.627994 15 C 3.213892 2.087584 4.094995 3.457479 3.457543 16 H 4.207089 2.248243 5.149784 4.169173 4.169687 17 C 3.055564 3.451766 3.367169 4.383453 2.098240 18 H 4.097899 4.118252 4.236598 5.368346 2.304600 19 Li 3.079531 3.374509 2.638423 3.116465 3.109618 20 H 2.189089 4.235924 2.405800 2.597361 4.510473 11 12 13 14 15 11 H 0.000000 12 H 4.171886 0.000000 13 H 2.295455 2.298711 0.000000 14 H 2.639299 2.631878 1.764787 0.000000 15 C 4.192341 4.182467 4.256420 2.675770 0.000000 16 H 5.106353 5.092666 5.196249 3.506427 1.093905 17 C 4.627639 3.246837 4.054007 2.706313 1.407503 18 H 5.726914 3.942464 5.036486 3.662360 2.087781 19 Li 3.774694 3.786927 4.102812 3.464495 2.602899 20 H 1.747777 3.621676 2.659664 3.089496 4.084371 16 17 18 19 20 16 H 0.000000 17 C 2.090944 0.000000 18 H 2.249166 1.109542 0.000000 19 Li 3.560258 2.511285 3.365259 0.000000 20 H 5.140504 4.182501 5.267853 2.612541 0.000000 Symmetry turned off by external request. Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2840220 2.1389256 1.3490409 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.04757 -0.96291 -0.95675 -0.86613 -0.82911 Alpha occ. eigenvalues -- -0.72516 -0.67522 -0.61057 -0.58447 -0.53561 Alpha occ. eigenvalues -- -0.52088 -0.50738 -0.49859 -0.48191 -0.43259 Alpha occ. eigenvalues -- -0.41653 -0.41142 -0.40110 -0.39398 -0.39153 Alpha occ. eigenvalues -- -0.32926 -0.24698 Alpha virt. eigenvalues -- 0.04268 0.09791 0.10798 0.17316 0.17946 Alpha virt. eigenvalues -- 0.18745 0.18993 0.19036 0.19210 0.19372 Alpha virt. eigenvalues -- 0.21766 0.21857 0.22058 0.22097 0.23022 Alpha virt. eigenvalues -- 0.23786 0.23918 0.24850 0.25137 0.25244 Alpha virt. eigenvalues -- 0.25671 0.26733 0.26949 0.27204 0.28896 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04757 -0.96291 -0.95675 -0.86613 -0.82911 1 1 C 1S 0.25463 0.38253 0.34052 -0.34704 0.00154 2 1PX 0.05395 -0.04609 0.07858 0.03985 -0.17435 3 1PY 0.03599 0.07763 -0.06191 0.04256 0.19368 4 1PZ 0.03158 0.00131 0.05007 -0.00279 -0.11569 5 2 C 1S 0.28113 0.10017 0.40270 -0.01308 -0.36330 6 1PX 0.02185 -0.16629 -0.01890 0.25049 0.00507 7 1PY 0.07341 0.01387 0.02895 0.00593 0.06491 8 1PZ -0.02761 -0.05152 -0.04411 0.07629 -0.01770 9 3 C 1S 0.28034 0.10869 -0.40115 0.01429 -0.36356 10 1PX 0.02959 -0.16442 0.01220 -0.24985 0.01075 11 1PY -0.06931 -0.03213 0.02879 -0.02080 -0.06389 12 1PZ -0.02987 -0.05221 0.04420 -0.07399 -0.01982 13 4 C 1S 0.36326 -0.23686 0.29576 0.37963 -0.04344 14 1PX -0.03469 -0.06281 -0.06834 0.04001 0.13095 15 1PY 0.06196 -0.06518 -0.06301 -0.05238 0.16223 16 1PZ -0.03226 0.01711 -0.01074 0.01254 -0.07109 17 5 C 1S 0.36184 -0.23071 -0.30177 -0.37940 -0.04519 18 1PX -0.02754 -0.07121 0.07364 -0.03460 0.14822 19 1PY -0.06527 0.05865 -0.05342 -0.05528 -0.14550 20 1PZ -0.03275 0.01814 0.00921 -0.01223 -0.07515 21 6 C 1S 0.39682 -0.31582 -0.00371 -0.00164 0.34307 22 1PX -0.04134 -0.02845 0.00801 0.01154 0.06333 23 1PY -0.00313 0.00023 -0.15075 -0.20893 0.00362 24 1PZ 0.06521 -0.05269 -0.00197 -0.00112 -0.03796 25 7 H 1S 0.08580 0.16259 0.14631 -0.18475 0.00226 26 8 H 1S 0.15615 -0.11309 -0.11934 -0.18055 -0.02924 27 9 H 1S 0.09845 0.03366 0.17152 0.00373 -0.20458 28 10 H 1S 0.09818 0.03728 -0.17107 -0.00303 -0.20493 29 11 H 1S 0.14201 -0.10748 0.13724 0.19857 -0.02037 30 12 H 1S 0.14139 -0.10432 -0.13996 -0.19823 -0.02128 31 13 H 1S 0.15615 -0.15117 -0.00175 -0.00084 0.19552 32 14 H 1S 0.17219 -0.09721 -0.00092 -0.00101 0.15020 33 15 C 1S 0.21667 0.44289 0.00450 -0.00118 0.38174 34 1PX 0.05799 0.03279 0.01074 -0.01441 -0.04888 35 1PY 0.00267 0.00316 -0.18220 0.24991 -0.00145 36 1PZ 0.04262 0.05251 -0.00210 0.00382 -0.02762 37 16 H 1S 0.07001 0.18071 0.00187 -0.00061 0.20455 38 17 C 1S 0.25437 0.38999 -0.33294 0.34616 0.00392 39 1PX 0.05770 -0.03524 -0.07227 -0.04394 -0.15214 40 1PY -0.03051 -0.08099 -0.07085 0.03838 -0.20895 41 1PZ 0.03026 0.00012 -0.05157 0.00492 -0.12099 42 18 H 1S 0.08575 0.16579 -0.14306 0.18433 0.00354 43 19 Li 1S 0.12802 0.05023 0.00044 0.00074 -0.04034 44 1PX 0.00265 -0.00391 0.00050 -0.00001 -0.00267 45 1PY 0.00022 -0.00001 -0.00875 0.00121 -0.00019 46 1PZ -0.00673 -0.00558 -0.00014 -0.00003 0.00192 47 20 H 1S 0.15703 -0.11539 0.11627 0.18084 -0.02840 6 7 8 9 10 O O O O O Eigenvalues -- -0.72516 -0.67522 -0.61057 -0.58447 -0.53561 1 1 C 1S 0.09279 -0.18627 -0.07080 0.14937 0.03114 2 1PX 0.12783 0.22234 0.19141 0.02953 0.27027 3 1PY -0.15825 -0.11044 0.29655 -0.07399 0.11507 4 1PZ 0.07158 0.14051 0.06279 0.09738 0.09427 5 2 C 1S 0.06950 0.32286 0.05295 -0.12997 0.04649 6 1PX -0.20242 -0.01795 0.09167 -0.22619 -0.05592 7 1PY -0.00745 -0.12773 0.25375 0.17409 0.35559 8 1PZ -0.10355 0.05296 -0.00321 -0.03573 -0.16783 9 3 C 1S 0.06682 -0.32243 0.05277 -0.13137 -0.04511 10 1PX -0.20432 0.03491 0.12039 -0.20234 0.01715 11 1PY -0.01439 -0.12198 -0.24040 -0.19815 0.35639 12 1PZ -0.10181 -0.05632 -0.01131 -0.03997 0.18232 13 4 C 1S -0.23575 -0.17063 -0.00819 0.04591 0.03054 14 1PX -0.03271 -0.19134 -0.24877 0.12274 -0.13926 15 1PY 0.13794 -0.07099 0.07191 0.24559 0.15514 16 1PZ -0.19220 0.01415 -0.03205 0.20205 -0.21256 17 5 C 1S -0.23489 0.17307 -0.00805 0.04663 -0.03143 18 1PX -0.01627 0.19796 -0.23786 0.15246 0.11804 19 1PY -0.13839 -0.04465 -0.09823 -0.23232 0.15859 20 1PZ -0.19311 -0.01721 -0.03293 0.19244 0.21898 21 6 C 1S 0.37152 -0.00182 -0.01851 -0.04696 0.00159 22 1PX 0.02644 -0.01102 -0.28209 0.03727 0.01217 23 1PY 0.00316 0.19626 -0.01556 0.00176 -0.25152 24 1PZ -0.20709 0.00143 -0.00674 0.34047 0.00026 25 7 H 1S 0.04833 -0.14675 -0.27125 0.07653 -0.18986 26 8 H 1S -0.22422 0.11325 -0.07645 0.20227 0.15212 27 9 H 1S 0.01893 0.23601 -0.12838 -0.18470 -0.23866 28 10 H 1S 0.01702 -0.23518 -0.12796 -0.18560 0.24132 29 11 H 1S -0.12656 -0.12292 -0.13149 -0.09558 -0.06360 30 12 H 1S -0.12519 0.12531 -0.12900 -0.09477 0.05431 31 13 H 1S 0.22352 -0.00093 -0.18590 -0.07144 -0.00093 32 14 H 1S 0.25521 -0.00081 0.10271 -0.21405 0.00022 33 15 C 1S -0.27049 0.00118 0.08910 -0.18711 0.00026 34 1PX 0.09282 -0.02147 0.23787 0.15293 -0.00555 35 1PY 0.00642 0.35860 0.01231 0.00776 0.02853 36 1PZ 0.03965 0.00514 0.11698 0.15854 -0.00058 37 16 H 1S -0.18172 0.00097 -0.12186 -0.22942 0.00265 38 17 C 1S 0.09536 0.18515 -0.07068 0.14971 -0.03333 39 1PX 0.10711 -0.21008 0.22426 0.01957 -0.28651 40 1PY 0.16908 -0.13244 -0.27426 0.07250 0.08811 41 1PZ 0.07562 -0.14390 0.05287 0.09825 -0.08934 42 18 H 1S 0.05018 0.14632 -0.27097 0.07727 0.19209 43 19 Li 1S -0.02468 -0.00037 0.05407 0.04806 0.00048 44 1PX -0.00350 0.00022 0.00299 0.00277 0.00042 45 1PY -0.00010 -0.00485 0.00028 0.00019 -0.00653 46 1PZ -0.00097 -0.00004 -0.01266 -0.00689 -0.00006 47 20 H 1S -0.22566 -0.11227 -0.07477 0.20558 -0.14912 11 12 13 14 15 O O O O O Eigenvalues -- -0.52088 -0.50738 -0.49859 -0.48191 -0.43259 1 1 C 1S 0.07976 -0.02572 -0.10307 -0.02400 -0.04694 2 1PX 0.11561 0.03646 0.01386 -0.13687 0.26032 3 1PY 0.17303 -0.23880 0.18954 0.16733 -0.00223 4 1PZ 0.04495 0.00098 0.16841 -0.17936 -0.04360 5 2 C 1S -0.05149 -0.05944 0.12126 0.04047 0.08327 6 1PX -0.06605 -0.15904 -0.09623 0.32712 -0.07448 7 1PY 0.03425 -0.19621 -0.15594 -0.08640 0.02782 8 1PZ -0.09253 -0.15413 0.24060 -0.00173 -0.19602 9 3 C 1S -0.05306 0.06538 0.11782 -0.04244 0.08202 10 1PX -0.06551 0.17715 -0.12523 -0.31166 -0.07297 11 1PY -0.02903 -0.17446 0.14049 -0.12781 -0.02815 12 1PZ -0.09136 0.15617 0.23826 -0.00237 -0.20055 13 4 C 1S 0.00920 -0.01699 -0.12529 -0.03601 0.01800 14 1PX 0.23810 0.26702 0.00422 -0.20523 0.04804 15 1PY -0.28581 0.01780 0.10851 -0.17057 0.09928 16 1PZ -0.08372 -0.33313 0.20509 -0.30462 -0.19663 17 5 C 1S 0.00844 0.01119 -0.12440 0.03957 0.01678 18 1PX 0.20811 -0.26054 0.03494 0.22565 0.05914 19 1PY 0.31568 -0.02400 -0.11681 -0.15265 -0.08308 20 1PZ -0.07678 0.34317 0.19038 0.29611 -0.20097 21 6 C 1S -0.12221 0.00190 0.09378 -0.00089 -0.01476 22 1PX 0.30114 0.02546 0.34311 -0.00325 0.21658 23 1PY 0.01554 -0.27787 0.02903 -0.00404 0.00633 24 1PZ -0.17469 0.00140 0.00900 0.00479 0.42950 25 7 H 1S -0.11870 0.09673 -0.19604 -0.00348 -0.15924 26 8 H 1S -0.01573 0.17943 0.09004 0.29899 -0.14041 27 9 H 1S -0.06482 0.07341 0.21117 0.08820 -0.00973 28 10 H 1S -0.05867 -0.06378 0.21169 -0.09280 -0.00972 29 11 H 1S 0.27302 0.19991 -0.17074 0.06406 0.04067 30 12 H 1S 0.27477 -0.20732 -0.16472 -0.06477 0.04650 31 13 H 1S 0.18804 0.00722 0.28810 -0.00409 0.05183 32 14 H 1S -0.05967 -0.00474 -0.09426 -0.00186 -0.35058 33 15 C 1S 0.01279 0.00397 0.14645 -0.00140 0.07924 34 1PX 0.32147 -0.01322 -0.03109 0.01644 -0.15003 35 1PY 0.01344 0.26538 -0.01228 -0.27536 -0.00448 36 1PZ 0.20874 0.00779 0.12954 -0.00486 -0.30854 37 16 H 1S -0.25328 -0.00067 0.04273 -0.00071 0.26445 38 17 C 1S 0.07836 0.02192 -0.10356 0.02630 -0.04686 39 1PX 0.12960 -0.00373 0.04052 0.11622 0.25990 40 1PY -0.15415 -0.25275 -0.17770 0.17977 0.03521 41 1PZ 0.03837 -0.00149 0.16590 0.18153 -0.04734 42 18 H 1S -0.11361 -0.10812 -0.19202 0.00777 -0.15924 43 19 Li 1S -0.02295 0.00106 0.07999 -0.00093 -0.05597 44 1PX -0.00818 -0.00099 0.00016 -0.00066 -0.00068 45 1PY -0.00051 0.01454 -0.00008 0.00955 -0.00024 46 1PZ -0.00344 -0.00002 -0.00753 0.00009 0.00389 47 20 H 1S -0.02116 -0.17700 0.09489 -0.30074 -0.13852 16 17 18 19 20 O O O O O Eigenvalues -- -0.41653 -0.41142 -0.40110 -0.39398 -0.39153 1 1 C 1S -0.04553 -0.00244 -0.00938 0.02356 0.06460 2 1PX -0.18342 -0.16509 -0.20655 0.03362 -0.05655 3 1PY -0.25298 0.10190 -0.05190 -0.26405 0.00558 4 1PZ -0.06948 0.00741 0.25235 -0.07976 -0.30413 5 2 C 1S 0.00075 -0.04206 0.03820 -0.03397 0.00938 6 1PX 0.14862 0.02515 0.09862 0.13586 0.28548 7 1PY 0.03176 -0.27114 0.24411 0.21477 -0.01882 8 1PZ 0.07063 0.07432 0.16433 -0.20174 -0.06644 9 3 C 1S -0.00010 -0.04252 0.03815 0.03459 0.01043 10 1PX -0.15175 -0.01240 0.13093 -0.16783 0.27532 11 1PY 0.00754 0.27055 -0.23827 0.18429 0.06352 12 1PZ -0.07216 0.07853 0.14982 0.21417 -0.06065 13 4 C 1S 0.07009 0.02925 0.04340 0.01104 -0.00796 14 1PX -0.26092 0.08941 -0.16737 -0.09967 -0.23075 15 1PY 0.30170 0.14599 -0.07059 -0.30777 0.01587 16 1PZ -0.00051 -0.24375 -0.17074 0.04163 0.05170 17 5 C 1S -0.07221 0.02534 0.04301 -0.00895 -0.00821 18 1PX 0.21946 0.11260 -0.17789 0.14181 -0.22144 19 1PY 0.33530 -0.11103 0.06198 -0.29043 -0.05834 20 1PZ 0.02041 -0.24970 -0.16746 -0.05752 0.04890 21 6 C 1S -0.00158 0.06988 -0.00850 -0.00048 0.00646 22 1PX 0.02302 -0.22102 0.23752 -0.02641 0.33772 23 1PY -0.31323 -0.02343 0.00675 0.37277 0.02821 24 1PZ -0.01404 0.37437 0.11147 0.00432 0.10816 25 7 H 1S 0.25267 0.02455 0.09361 0.18439 0.13589 26 8 H 1S 0.01951 -0.16349 -0.18528 0.00276 -0.03152 27 9 H 1S -0.01092 0.20043 -0.13783 -0.22939 0.01222 28 10 H 1S 0.00378 0.20047 -0.14134 0.22625 0.02237 29 11 H 1S -0.26232 0.05934 0.03652 0.11516 -0.15204 30 12 H 1S 0.25598 0.07549 0.04200 -0.10533 -0.15738 31 13 H 1S 0.00651 -0.23379 0.15876 -0.00534 0.25242 32 14 H 1S 0.00444 -0.11538 -0.20840 0.00059 -0.19586 33 15 C 1S -0.00100 0.04166 -0.06437 0.00008 -0.02852 34 1PX -0.01372 0.19681 -0.29090 -0.02623 0.37847 35 1PY 0.20673 0.01113 -0.02256 0.27208 0.02839 36 1PZ -0.00399 0.29322 0.31469 0.00738 -0.08562 37 16 H 1S 0.00357 -0.22825 0.01381 0.00541 -0.22693 38 17 C 1S 0.04604 -0.00055 -0.00874 -0.02638 0.06312 39 1PX 0.21788 -0.14305 -0.20657 -0.00235 -0.05833 40 1PY -0.22692 -0.12990 0.02179 -0.26731 -0.01256 41 1PZ 0.05761 0.00756 0.25214 0.08786 -0.30228 42 18 H 1S -0.25269 0.01393 0.09393 -0.18853 0.12929 43 19 Li 1S 0.00069 -0.01884 0.06830 0.00148 -0.04543 44 1PX 0.00032 -0.00837 -0.00231 -0.00062 0.00559 45 1PY -0.00036 -0.00047 0.00000 0.00782 0.00013 46 1PZ -0.00004 0.00106 -0.01370 -0.00023 0.00797 47 20 H 1S -0.00565 -0.16107 -0.18475 -0.00887 -0.02913 21 22 23 24 25 O O V V V Eigenvalues -- -0.32926 -0.24698 0.04268 0.09791 0.10798 1 1 C 1S -0.00983 -0.00173 -0.00781 -0.03057 -0.03681 2 1PX -0.22863 0.03774 0.23290 0.15162 -0.15217 3 1PY -0.01554 -0.00304 -0.05814 -0.03988 0.01548 4 1PZ 0.35213 0.03377 -0.49382 -0.37817 0.29143 5 2 C 1S 0.02793 -0.02829 0.05881 0.00987 -0.07276 6 1PX -0.11040 0.14913 -0.12384 -0.02184 0.07878 7 1PY 0.21082 -0.14989 0.14197 0.05024 -0.10675 8 1PZ 0.43155 -0.46430 0.38022 0.11590 -0.23817 9 3 C 1S -0.02854 -0.02825 -0.05923 0.01005 -0.07334 10 1PX 0.07983 0.12557 0.10302 -0.01409 0.06463 11 1PY 0.23564 0.18051 0.16749 -0.05551 0.12273 12 1PZ -0.42439 -0.46029 -0.37670 0.11196 -0.23488 13 4 C 1S 0.00377 0.00387 -0.03095 -0.06117 -0.01354 14 1PX -0.00005 -0.05336 0.06538 0.07462 -0.02428 15 1PY -0.12276 0.02024 0.00920 0.02399 -0.00338 16 1PZ -0.12025 0.07376 -0.00045 -0.02260 -0.04899 17 5 C 1S -0.00383 0.00380 0.03094 -0.06027 -0.01288 18 1PX 0.01665 -0.04972 -0.06661 0.07700 -0.02454 19 1PY -0.12452 -0.02885 0.00200 -0.01502 0.00131 20 1PZ 0.11882 0.07385 0.00217 -0.02274 -0.04647 21 6 C 1S 0.00116 -0.00635 0.00074 -0.01886 -0.03070 22 1PX -0.00378 0.01760 0.00105 0.00987 0.01462 23 1PY 0.02215 0.00290 -0.02317 0.00015 0.00217 24 1PZ 0.00044 -0.03923 0.00089 -0.01278 -0.03109 25 7 H 1S 0.07867 -0.05431 0.03039 -0.00426 -0.00343 26 8 H 1S 0.13120 0.09043 0.05382 -0.03136 0.03337 27 9 H 1S -0.07793 0.01580 -0.00214 -0.00068 -0.01149 28 10 H 1S 0.07820 0.01601 0.00207 -0.00102 -0.01143 29 11 H 1S 0.13149 -0.09008 0.05876 0.03616 -0.02804 30 12 H 1S -0.13241 -0.09155 -0.05944 0.03579 -0.02908 31 13 H 1S -0.00167 0.02612 -0.00001 -0.01885 0.00871 32 14 H 1S 0.00122 0.01048 0.00029 -0.00050 -0.02341 33 15 C 1S -0.00006 0.04043 0.00006 -0.02824 -0.02677 34 1PX -0.00388 -0.33500 -0.00041 -0.21652 0.18628 35 1PY 0.07599 -0.02714 0.01606 -0.01668 0.01488 36 1PZ 0.00170 0.53689 -0.00098 0.29682 -0.31288 37 16 H 1S -0.00069 0.00780 0.00078 -0.02929 0.01731 38 17 C 1S 0.01039 -0.00166 0.00782 -0.03113 -0.03616 39 1PX 0.22616 0.03771 -0.22115 0.14212 -0.14593 40 1PY 0.02143 0.00599 -0.09975 0.06890 -0.04220 41 1PZ -0.35277 0.03440 0.49485 -0.37602 0.29015 42 18 H 1S -0.07890 -0.05538 -0.03062 -0.00487 -0.00325 43 19 Li 1S -0.00114 -0.09957 -0.00067 0.67632 0.67670 44 1PX 0.00175 -0.00984 0.00122 -0.00894 -0.04947 45 1PY -0.03322 -0.00091 -0.02851 -0.00193 -0.00431 46 1PZ -0.00028 0.00924 -0.00052 0.10483 0.12272 47 20 H 1S -0.13140 0.09116 -0.05465 -0.03210 0.03418 26 27 28 29 30 V V V V V Eigenvalues -- 0.17316 0.17946 0.18745 0.18993 0.19036 1 1 C 1S -0.03013 0.03673 0.00108 -0.04573 0.00354 2 1PX -0.02340 0.01887 -0.06911 -0.07893 0.09875 3 1PY 0.04703 -0.04582 -0.01614 -0.14542 0.03059 4 1PZ 0.00082 -0.00241 -0.04158 -0.05768 0.10461 5 2 C 1S 0.04971 -0.08460 -0.05179 -0.08440 0.09057 6 1PX 0.07762 -0.10996 -0.16763 -0.28697 0.30055 7 1PY 0.09450 -0.12329 -0.05593 -0.12337 0.09591 8 1PZ -0.02446 0.00349 -0.01615 0.00447 0.00218 9 3 C 1S -0.04484 -0.08537 -0.04994 0.08275 0.09079 10 1PX -0.07966 -0.12694 -0.16735 0.29638 0.31159 11 1PY 0.07904 0.11176 0.03526 -0.08808 -0.06125 12 1PZ 0.02878 0.01084 -0.01348 -0.01024 -0.00290 13 4 C 1S 0.11894 -0.07471 0.06589 0.15157 -0.15805 14 1PX 0.09881 -0.17726 -0.17702 -0.31144 0.30505 15 1PY 0.43357 -0.32818 0.03285 0.03590 -0.07697 16 1PZ -0.15488 0.26735 -0.06248 -0.02697 0.12729 17 5 C 1S -0.11837 -0.07897 0.06323 -0.14919 -0.15797 18 1PX -0.13594 -0.21506 -0.16673 0.30272 0.29794 19 1PY 0.40766 0.31485 -0.04888 0.07053 0.10724 20 1PZ 0.15664 0.27650 -0.05872 0.02451 0.12383 21 6 C 1S -0.00410 0.28886 -0.06708 -0.00033 0.14468 22 1PX -0.03321 -0.20442 -0.03421 -0.00808 0.04582 23 1PY 0.65466 -0.00515 0.00180 0.13627 -0.00141 24 1PZ -0.00151 0.46399 -0.09128 0.00004 0.21098 25 7 H 1S 0.05523 -0.06540 -0.08166 -0.16856 0.13119 26 8 H 1S 0.03134 -0.13185 0.05160 0.00005 -0.09768 27 9 H 1S 0.10858 -0.10004 -0.00526 -0.06659 0.01136 28 10 H 1S -0.10580 -0.10470 -0.00494 0.06692 0.01285 29 11 H 1S 0.13548 0.08771 0.06748 0.12869 -0.08301 30 12 H 1S -0.13783 0.08336 0.06288 -0.12712 -0.08116 31 13 H 1S -0.00269 0.15951 0.08253 0.00059 -0.13664 32 14 H 1S -0.00031 0.09464 -0.08306 -0.00112 0.16387 33 15 C 1S -0.00054 0.01904 0.02341 0.00009 -0.03350 34 1PX -0.00201 0.00801 -0.01581 0.00914 0.02909 35 1PY 0.03171 0.00112 -0.00195 -0.16240 0.00091 36 1PZ 0.00030 0.01630 -0.00246 -0.00196 -0.00456 37 16 H 1S 0.00016 0.00986 -0.05185 -0.00006 0.07684 38 17 C 1S 0.02923 0.03743 0.00219 0.04527 0.00363 39 1PX 0.01842 0.01398 -0.06933 0.09587 0.10334 40 1PY 0.04774 0.05011 0.00758 -0.13665 -0.02378 41 1PZ 0.00107 -0.00213 -0.03907 0.05121 0.10312 42 18 H 1S -0.05179 -0.06760 -0.07928 0.16807 0.13297 43 19 Li 1S -0.00094 0.04318 -0.01221 0.00040 0.03704 44 1PX 0.00284 -0.06252 0.83336 -0.03964 0.50658 45 1PY -0.03961 -0.00516 0.04238 0.58394 0.03722 46 1PZ -0.00317 0.12520 0.29655 0.00005 -0.10501 47 20 H 1S -0.03078 -0.13530 0.05187 -0.00185 -0.09667 31 32 33 34 35 V V V V V Eigenvalues -- 0.19210 0.19372 0.21766 0.21857 0.22058 1 1 C 1S 0.04519 0.02511 0.10720 0.03552 -0.22758 2 1PX 0.06918 0.02745 0.02101 -0.08252 0.25884 3 1PY 0.09835 0.00368 0.40303 0.05387 -0.17303 4 1PZ 0.04968 0.03601 -0.04827 -0.07071 0.09234 5 2 C 1S 0.07223 0.05306 -0.16822 0.06047 -0.05227 6 1PX 0.20888 0.08810 -0.15282 -0.05324 -0.01342 7 1PY 0.09766 0.04343 -0.01853 0.02068 -0.13336 8 1PZ 0.03888 0.04182 -0.03656 0.02743 0.09755 9 3 C 1S -0.07088 0.05675 0.16035 0.06908 -0.08377 10 1PX -0.21963 0.10542 0.15993 -0.01564 0.00763 11 1PY 0.07327 -0.03846 0.00214 -0.01489 0.16622 12 1PZ -0.03349 0.04118 0.03247 0.03154 0.10902 13 4 C 1S -0.08706 -0.00086 0.03040 -0.14073 0.00682 14 1PX 0.23490 0.10888 -0.22376 0.02241 -0.06486 15 1PY -0.00049 0.01320 -0.00526 -0.30091 -0.04795 16 1PZ 0.02347 -0.00350 0.04740 -0.35728 -0.19458 17 5 C 1S 0.08876 -0.00676 -0.01386 -0.12452 0.05352 18 1PX -0.23321 0.12245 0.22360 0.01569 -0.06309 19 1PY -0.02901 0.00084 -0.01380 0.28727 -0.00510 20 1PZ -0.02380 -0.00338 -0.01335 -0.27923 -0.02431 21 6 C 1S -0.00111 0.01405 -0.01101 0.19110 -0.02088 22 1PX 0.00428 0.05640 0.00516 -0.03278 -0.04099 23 1PY -0.06125 0.00509 -0.04062 0.00403 0.01360 24 1PZ -0.00217 -0.00738 -0.00980 0.15175 -0.04298 25 7 H 1S 0.11681 0.01808 0.20989 -0.05445 0.23328 26 8 H 1S 0.02427 -0.01381 -0.04074 0.34247 -0.00250 27 9 H 1S 0.03698 -0.00763 0.15390 -0.04081 -0.14044 28 10 H 1S -0.03770 -0.00467 -0.14893 -0.06086 -0.15109 29 11 H 1S -0.09138 -0.06658 0.13230 -0.27392 -0.08327 30 12 H 1S 0.08893 -0.07004 -0.10211 -0.25675 -0.01162 31 13 H 1S -0.00044 -0.08490 0.00239 -0.06422 0.05090 32 14 H 1S -0.00018 0.03798 0.00301 -0.05407 -0.07570 33 15 C 1S 0.00024 0.00345 0.00232 -0.03246 0.24674 34 1PX -0.00671 0.00115 -0.02391 -0.08628 0.35497 35 1PY 0.11148 -0.00357 0.51820 0.02690 0.01736 36 1PZ 0.00144 0.00615 0.01007 -0.03847 0.24747 37 16 H 1S -0.00073 0.00858 0.00600 -0.08636 0.29670 38 17 C 1S -0.04402 0.02758 -0.11085 0.03670 -0.18902 39 1PX -0.08189 0.03264 -0.05766 -0.07070 0.27509 40 1PY 0.09104 -0.00765 0.40170 -0.00595 0.21816 41 1PZ -0.04633 0.03865 0.06990 -0.05226 0.12573 42 18 H 1S -0.11854 0.02551 -0.20199 -0.08225 0.22492 43 19 Li 1S -0.00296 -0.15627 0.00076 -0.01707 0.00351 44 1PX -0.04699 -0.18958 -0.00204 0.00587 0.01642 45 1PY 0.80507 -0.03431 0.02065 0.00462 0.00782 46 1PZ 0.03029 0.92228 0.00225 -0.03106 0.00835 47 20 H 1S -0.02150 -0.01185 -0.00565 0.43101 0.18781 36 37 38 39 40 V V V V V Eigenvalues -- 0.22097 0.23022 0.23786 0.23918 0.24850 1 1 C 1S 0.05379 -0.21103 -0.27484 0.31522 -0.12131 2 1PX 0.14441 -0.00364 -0.26677 0.16809 -0.20184 3 1PY -0.07489 0.19831 0.02969 0.05389 -0.25538 4 1PZ 0.08678 -0.00579 -0.10849 0.06866 -0.05761 5 2 C 1S -0.08312 0.04672 0.20145 -0.17372 0.23164 6 1PX 0.09650 -0.04294 -0.14872 0.20358 0.00204 7 1PY -0.11048 0.20175 0.28646 -0.11001 0.07429 8 1PZ 0.03965 -0.11200 -0.22031 0.14755 -0.06035 9 3 C 1S 0.06841 0.04359 -0.20308 -0.17047 0.23210 10 1PX -0.09384 -0.01832 0.12162 0.18882 0.01212 11 1PY -0.06695 -0.19791 0.29968 0.12188 -0.07247 12 1PZ 0.00322 -0.11612 0.23386 0.14536 -0.06310 13 4 C 1S 0.10691 -0.23522 -0.15042 0.04281 0.04637 14 1PX -0.00089 -0.02568 0.02951 0.06749 0.22815 15 1PY 0.07975 0.03713 0.02572 0.01316 0.00140 16 1PZ 0.34991 -0.00607 0.18210 -0.04684 0.04423 17 5 C 1S -0.11963 -0.22836 0.14987 0.03937 0.04430 18 1PX -0.03883 -0.01869 -0.03252 0.06823 0.22774 19 1PY 0.14627 -0.03985 0.02754 -0.00534 0.02221 20 1PZ -0.45355 -0.00173 -0.18766 -0.04450 0.04409 21 6 C 1S 0.01228 -0.05753 0.00090 -0.10216 -0.11379 22 1PX -0.01035 -0.33150 0.00698 -0.39092 -0.32968 23 1PY -0.07013 -0.02027 -0.17409 -0.01928 -0.01781 24 1PZ 0.00402 0.08885 -0.00249 -0.10776 -0.02968 25 7 H 1S 0.01949 0.27595 0.02623 -0.07396 -0.18436 26 8 H 1S 0.51091 0.13745 0.06578 -0.00615 -0.10165 27 9 H 1S -0.05995 0.18852 0.16498 0.00649 -0.09782 28 10 H 1S -0.00554 0.18681 -0.16889 0.01096 -0.09699 29 11 H 1S 0.13361 0.19114 0.16684 -0.08384 -0.13129 30 12 H 1S -0.20434 0.18758 -0.17261 -0.07987 -0.12758 31 13 H 1S 0.00812 0.35868 0.00160 0.39534 0.34051 32 14 H 1S -0.02264 -0.11878 -0.00353 -0.26583 -0.11913 33 15 C 1S 0.04862 -0.04137 -0.00103 -0.23986 0.29107 34 1PX 0.06681 -0.03069 0.00520 -0.11414 0.14460 35 1PY 0.00078 -0.00032 -0.10013 -0.00537 0.00688 36 1PZ 0.04776 -0.01653 -0.00118 -0.04810 0.04558 37 16 H 1S 0.05368 -0.02506 0.00094 0.10654 -0.10087 38 17 C 1S -0.13959 -0.20860 0.28315 0.31071 -0.11938 39 1PX -0.04291 0.02351 0.26452 0.16804 -0.23220 40 1PY -0.01090 -0.19438 0.06091 -0.03689 0.23256 41 1PZ -0.05347 -0.00919 0.10880 0.06397 -0.04897 42 18 H 1S 0.06894 0.27558 -0.03242 -0.07451 -0.18678 43 19 Li 1S -0.00015 -0.04027 0.00000 0.00862 -0.00315 44 1PX 0.00637 -0.03447 -0.00132 0.01078 0.00203 45 1PY -0.03243 -0.00206 0.02755 0.00031 0.00009 46 1PZ -0.00020 0.07378 0.00001 -0.00797 -0.01553 47 20 H 1S -0.39930 0.14585 -0.06068 -0.00534 -0.10000 41 42 43 44 45 V V V V V Eigenvalues -- 0.25137 0.25244 0.25671 0.26733 0.26949 1 1 C 1S 0.22757 0.14490 0.25769 0.05677 -0.00009 2 1PX -0.27782 -0.06447 -0.07333 -0.04746 0.03784 3 1PY -0.01939 -0.19859 -0.11414 -0.15244 0.12418 4 1PZ -0.14456 0.01087 -0.00995 -0.00833 0.01479 5 2 C 1S -0.00284 0.07876 -0.02563 -0.17282 0.15315 6 1PX -0.05955 0.20133 0.20085 0.00780 0.01689 7 1PY 0.11665 -0.02589 0.02827 0.17268 -0.21916 8 1PZ -0.04122 0.05987 0.05653 -0.00459 0.05597 9 3 C 1S -0.00562 0.08102 0.02570 -0.18312 0.16131 10 1PX 0.02145 0.19560 -0.20701 0.02968 -0.00841 11 1PY 0.11550 0.05935 0.00757 -0.17659 0.22272 12 1PZ 0.03649 0.06110 -0.05474 -0.00991 0.06258 13 4 C 1S 0.20898 -0.33779 -0.32800 0.01167 -0.00376 14 1PX 0.14508 -0.07482 -0.09803 -0.02573 0.00053 15 1PY -0.10538 0.17518 0.14065 -0.00705 0.10606 16 1PZ -0.00710 -0.00972 0.00730 -0.09769 -0.08140 17 5 C 1S -0.16713 -0.35489 0.33892 0.01300 -0.00495 18 1PX -0.12395 -0.06697 0.08474 -0.02925 0.01457 19 1PY -0.09896 -0.19198 0.15556 0.00756 -0.10563 20 1PZ 0.00821 -0.01245 -0.00451 -0.09786 -0.08392 21 6 C 1S -0.00548 0.08358 -0.00120 -0.33730 -0.40044 22 1PX -0.00669 0.01896 0.00686 0.08880 0.04256 23 1PY 0.07806 0.00435 -0.13461 0.00325 0.00015 24 1PZ 0.00000 0.00492 -0.00171 0.28466 0.23485 25 7 H 1S -0.32627 -0.23219 -0.25601 -0.14841 0.09161 26 8 H 1S 0.11436 0.19649 -0.19390 0.05537 0.04093 27 9 H 1S 0.13515 -0.10524 0.02663 0.26839 -0.29543 28 10 H 1S -0.12243 -0.11995 -0.02776 0.28042 -0.30449 29 11 H 1S -0.26122 0.33804 0.31395 -0.04032 0.02376 30 12 H 1S 0.21846 0.35971 -0.32439 -0.04221 0.02371 31 13 H 1S 0.00654 -0.08689 0.00129 0.17862 0.23174 32 14 H 1S 0.00223 -0.04659 0.00021 0.47072 0.45699 33 15 C 1S -0.00373 0.05917 0.00022 -0.07002 0.01541 34 1PX -0.02597 0.09011 -0.01070 0.19040 -0.18731 35 1PY 0.32755 0.02686 0.16306 0.01302 -0.01230 36 1PZ 0.00208 0.03348 0.00174 0.13274 -0.10663 37 16 H 1S -0.00530 0.06071 -0.00165 0.27660 -0.21633 38 17 C 1S -0.24305 0.10733 -0.25884 0.05535 0.00151 39 1PX 0.28709 -0.05226 0.08644 -0.05856 0.04794 40 1PY -0.01614 0.18487 -0.10729 0.15111 -0.12312 41 1PZ 0.13925 0.03367 0.00555 -0.00005 0.00817 42 18 H 1S 0.35201 -0.18343 0.25765 -0.14615 0.09002 43 19 Li 1S 0.00264 -0.03499 0.00018 0.00092 -0.00924 44 1PX 0.00232 -0.02597 -0.00048 -0.00542 0.00014 45 1PY -0.00543 -0.00159 0.00785 -0.00047 0.00011 46 1PZ -0.00037 0.00096 -0.00004 0.01177 -0.00891 47 20 H 1S -0.13649 0.18240 0.18569 0.05516 0.04007 46 47 V V Eigenvalues -- 0.27204 0.28896 1 1 C 1S -0.00527 -0.00336 2 1PX 0.16832 -0.18946 3 1PY -0.17268 0.18857 4 1PZ 0.09860 -0.11401 5 2 C 1S -0.36713 0.20610 6 1PX 0.03655 -0.08335 7 1PY 0.25481 -0.07691 8 1PZ 0.00210 -0.04764 9 3 C 1S 0.35954 0.20410 10 1PX -0.06490 -0.09156 11 1PY 0.23924 0.06700 12 1PZ 0.00402 -0.04467 13 4 C 1S 0.02966 0.00931 14 1PX -0.06040 0.03655 15 1PY -0.07328 0.01514 16 1PZ -0.02478 0.02232 17 5 C 1S -0.02966 0.00944 18 1PX 0.06833 0.03809 19 1PY -0.06400 -0.01105 20 1PZ 0.02138 0.02152 21 6 C 1S -0.00068 0.00739 22 1PX 0.00126 -0.01604 23 1PY -0.01829 -0.00082 24 1PZ 0.00120 -0.02493 25 7 H 1S -0.00031 -0.01616 26 8 H 1S -0.01485 -0.02207 27 9 H 1S 0.45432 -0.17053 28 10 H 1S -0.44032 -0.16824 29 11 H 1S -0.03912 -0.00356 30 12 H 1S 0.03747 -0.00363 31 13 H 1S 0.00047 0.00087 32 14 H 1S 0.00131 -0.02776 33 15 C 1S -0.00277 -0.48817 34 1PX 0.01799 0.24487 35 1PY -0.21918 0.01208 36 1PZ 0.00006 0.17804 37 16 H 1S 0.00786 0.56808 38 17 C 1S 0.00695 -0.00327 39 1PX -0.15120 -0.16601 40 1PY -0.18287 -0.20473 41 1PZ -0.10392 -0.11851 42 18 H 1S -0.00530 -0.01597 43 19 Li 1S -0.00012 -0.00918 44 1PX -0.00053 0.00475 45 1PY 0.00737 0.00010 46 1PZ 0.00048 0.00767 47 20 H 1S 0.01618 -0.02209 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09316 2 1PX -0.02716 0.96501 3 1PY -0.03344 0.05460 0.98470 4 1PZ -0.02365 0.04371 -0.00079 0.84217 5 2 C 1S 0.30987 0.40807 -0.11375 0.28361 1.09967 6 1PX -0.37951 -0.25816 0.12448 -0.46363 -0.01929 7 1PY 0.19538 0.14328 0.06811 0.29742 -0.02234 8 1PZ -0.26893 -0.57419 0.17160 0.46793 0.08530 9 3 C 1S -0.01397 0.00732 -0.01161 -0.01876 -0.00244 10 1PX 0.00883 -0.01885 0.01063 0.04250 -0.00399 11 1PY 0.01204 -0.02618 0.01510 0.06088 -0.00339 12 1PZ -0.00788 0.06267 -0.02049 -0.14759 0.00671 13 4 C 1S -0.00156 -0.00360 -0.01247 -0.01961 0.23454 14 1PX 0.00966 -0.00132 0.01077 0.06674 -0.46171 15 1PY -0.00646 0.01370 0.00159 -0.01152 -0.16160 16 1PZ 0.00091 0.01272 -0.00793 -0.03517 -0.03003 17 5 C 1S -0.00234 -0.00207 0.00055 0.00108 -0.00515 18 1PX -0.00033 0.00447 -0.00500 -0.00759 0.00783 19 1PY -0.00054 0.00108 0.00001 -0.00918 -0.00042 20 1PZ -0.00288 -0.00559 0.00111 0.00473 -0.00423 21 6 C 1S -0.01826 -0.01697 0.00025 0.00172 -0.00489 22 1PX 0.00842 0.00506 -0.00239 -0.00610 0.01800 23 1PY 0.01515 0.02466 -0.00616 -0.01110 -0.00112 24 1PZ -0.00274 -0.00726 0.00583 -0.00806 0.00799 25 7 H 1S 0.54067 -0.54339 -0.59289 -0.17750 -0.02314 26 8 H 1S -0.00192 -0.00680 0.00073 0.01644 -0.00556 27 9 H 1S -0.01291 0.00864 -0.01330 -0.01234 0.55389 28 10 H 1S 0.00091 -0.00131 -0.00069 0.00383 -0.00181 29 11 H 1S 0.02207 -0.01148 0.00479 0.08355 0.00434 30 12 H 1S -0.00182 0.00656 -0.00202 -0.01861 0.00419 31 13 H 1S 0.00605 0.00625 0.00055 -0.00707 0.03660 32 14 H 1S 0.00494 0.01283 0.00765 -0.00945 -0.01615 33 15 C 1S 0.29665 -0.12692 0.46981 -0.10425 -0.00634 34 1PX 0.23496 0.11413 0.28973 -0.28571 -0.00624 35 1PY -0.42253 0.17675 -0.48900 0.13883 0.01083 36 1PZ 0.10973 -0.20669 0.17152 0.40472 -0.04309 37 16 H 1S -0.01148 -0.00925 0.00391 -0.01836 0.04647 38 17 C 1S 0.00085 -0.00576 -0.01352 -0.01035 -0.01396 39 1PX -0.00733 0.00660 -0.00326 -0.01203 0.00588 40 1PY 0.01302 0.00156 0.02537 -0.01321 0.01294 41 1PZ -0.00985 -0.01395 0.01129 0.04547 -0.01869 42 18 H 1S 0.04573 -0.00311 0.05813 -0.03393 0.00104 43 19 Li 1S 0.08399 -0.01520 0.04424 0.11425 0.12496 44 1PX -0.00205 0.00164 -0.00274 -0.00308 0.00450 45 1PY -0.00547 0.00734 -0.00609 -0.03155 -0.01385 46 1PZ -0.00632 -0.00023 -0.00898 -0.01848 -0.00845 47 20 H 1S 0.02439 0.06173 -0.01922 -0.04693 -0.01856 6 7 8 9 10 6 1PX 1.02709 7 1PY -0.03574 1.13582 8 1PZ -0.09636 0.09506 1.33508 9 3 C 1S -0.00445 0.00270 0.00678 1.09979 10 1PX 0.01850 -0.01469 -0.04021 -0.02075 1.01909 11 1PY 0.02127 -0.02148 -0.05600 0.01703 0.02335 12 1PZ -0.04713 0.04589 0.14494 0.08642 -0.08067 13 4 C 1S 0.38080 0.21225 0.01608 -0.00556 0.00772 14 1PX -0.56155 -0.34309 -0.05869 0.00765 -0.00519 15 1PY -0.23989 -0.03801 -0.01132 0.00098 0.00741 16 1PZ -0.04650 -0.01716 0.11046 -0.00420 0.00262 17 5 C 1S 0.00906 -0.00656 -0.01764 0.23459 0.40298 18 1PX -0.00554 0.01016 0.02385 -0.47792 -0.62335 19 1PY -0.00864 -0.00048 0.00828 0.10658 0.17140 20 1PZ 0.00308 -0.00566 -0.00975 -0.02169 -0.03515 21 6 C 1S -0.00562 -0.01511 0.01093 -0.00484 -0.00717 22 1PX 0.01954 0.00545 0.00370 0.01785 0.02192 23 1PY 0.01459 0.01819 -0.00299 0.00285 -0.01421 24 1PZ -0.00416 -0.01093 0.00067 0.00778 -0.00584 25 7 H 1S 0.00721 -0.00682 0.02802 0.00102 -0.00183 26 8 H 1S 0.00836 -0.00786 -0.02471 -0.01848 -0.01021 27 9 H 1S 0.00693 -0.78910 0.18542 -0.00185 0.00263 28 10 H 1S 0.00294 -0.00168 -0.00398 0.55372 -0.08322 29 11 H 1S 0.00780 0.00489 0.00852 0.00430 -0.00894 30 12 H 1S -0.01036 0.00812 0.02548 0.00449 0.00831 31 13 H 1S 0.04594 0.02919 0.00285 0.03684 0.04947 32 14 H 1S -0.02261 -0.00973 -0.00657 -0.01604 -0.02333 33 15 C 1S 0.01676 -0.02895 -0.01595 -0.00636 0.01307 34 1PX -0.01907 0.02702 0.14802 -0.00505 -0.01698 35 1PY -0.02927 0.03025 -0.00659 -0.01022 0.02130 36 1PZ 0.09597 -0.08864 -0.22553 -0.04352 0.08369 37 16 H 1S -0.04838 0.02797 -0.02074 0.04655 -0.04525 38 17 C 1S 0.01006 -0.01062 -0.00788 0.30971 -0.35652 39 1PX -0.02031 0.01985 0.05927 0.39422 -0.23152 40 1PY -0.01635 0.01703 0.03224 0.15161 -0.14777 41 1PZ 0.05022 -0.05085 -0.14882 0.28540 -0.42423 42 18 H 1S -0.00252 0.00350 0.01946 -0.02308 0.00680 43 19 Li 1S -0.06026 0.10540 0.17140 0.12566 -0.04698 44 1PX 0.00198 0.00923 0.01106 0.00290 0.00425 45 1PY 0.01273 -0.02120 -0.03285 0.01462 -0.00998 46 1PZ 0.00880 -0.01798 -0.01696 -0.00817 0.00647 47 20 H 1S -0.00784 -0.02131 -0.02434 -0.00573 0.00731 11 12 13 14 15 11 1PY 1.14923 12 1PZ -0.11172 1.33003 13 4 C 1S 0.00839 -0.01773 1.06979 14 1PX -0.01134 0.02435 0.03664 1.01030 15 1PY -0.00045 -0.00540 -0.00551 -0.05171 1.03050 16 1PZ 0.00621 -0.00961 0.01354 -0.02024 0.05094 17 5 C 1S -0.16669 0.00702 -0.01256 0.00357 -0.01684 18 1PX 0.27606 -0.04351 0.00146 0.00275 -0.00288 19 1PY 0.02310 -0.00030 0.01746 -0.00073 0.03510 20 1PZ 0.00592 0.11153 -0.01739 -0.01085 0.00654 21 6 C 1S 0.01428 0.01097 0.20290 0.03251 0.38809 22 1PX -0.00510 0.00306 -0.07669 0.06997 -0.10094 23 1PY 0.01623 0.00336 -0.36767 -0.06118 -0.50529 24 1PZ 0.01063 0.00119 0.23944 0.03949 0.38170 25 7 H 1S -0.00426 0.01910 0.04378 -0.07382 -0.02105 26 8 H 1S 0.02054 -0.02316 -0.01813 -0.00594 -0.01983 27 9 H 1S 0.00217 -0.00397 -0.01206 0.00474 -0.00587 28 10 H 1S 0.77859 0.21013 -0.00028 -0.00126 -0.00331 29 11 H 1S -0.01005 0.02513 0.49192 0.51548 -0.57369 30 12 H 1S -0.00420 0.00826 0.03581 0.00608 0.05240 31 13 H 1S -0.02383 0.00163 -0.01199 0.00642 -0.00451 32 14 H 1S 0.00711 -0.00577 0.00461 -0.00915 -0.00034 33 15 C 1S 0.03113 -0.01514 -0.01145 0.01148 0.00091 34 1PX -0.03702 0.14471 -0.01769 0.02996 0.00290 35 1PY 0.02600 0.03072 0.00696 -0.00806 -0.00149 36 1PZ 0.10737 -0.22330 0.01227 -0.03295 -0.00363 37 16 H 1S -0.03307 -0.02056 0.00093 0.00141 0.00195 38 17 C 1S -0.22964 -0.27327 -0.00247 -0.00035 0.00042 39 1PX -0.16319 -0.54963 -0.00200 0.00389 -0.00057 40 1PY 0.05116 -0.24858 -0.00082 0.00571 0.00026 41 1PZ -0.36090 0.45705 0.00099 -0.00848 0.00829 42 18 H 1S 0.00662 0.02844 -0.00184 0.00425 0.00130 43 19 Li 1S -0.11733 0.17008 0.07131 -0.04922 0.01975 44 1PX -0.00653 0.00707 0.00516 -0.00775 0.00341 45 1PY -0.02508 0.03420 -0.00411 0.00698 0.00016 46 1PZ 0.01894 -0.01588 -0.00171 0.00520 -0.00081 47 20 H 1S 0.00966 -0.02493 0.50525 0.22948 0.10695 16 17 18 19 20 16 1PZ 1.07041 17 5 C 1S -0.01762 1.06991 18 1PX -0.01011 0.03627 0.99768 19 1PY -0.00742 0.00969 0.04755 1.04293 20 1PZ -0.00415 0.01349 -0.01201 -0.05406 1.07001 21 6 C 1S -0.21421 0.20300 0.07473 -0.37928 -0.21954 22 1PX 0.06330 -0.11680 0.04579 0.16070 0.10287 23 1PY 0.34356 0.35354 0.12036 -0.47032 -0.33919 24 1PZ -0.13777 0.24467 0.08272 -0.37990 -0.14802 25 7 H 1S -0.00374 -0.00174 0.00435 -0.00085 -0.00091 26 8 H 1S 0.01439 0.50533 0.25221 -0.08812 0.80347 27 9 H 1S 0.00601 -0.00034 -0.00170 0.00322 -0.00010 28 10 H 1S -0.00017 -0.01210 0.00407 0.00658 0.00613 29 11 H 1S -0.36204 0.03559 0.01158 -0.05067 -0.02622 30 12 H 1S -0.02546 0.49195 0.43893 0.63430 -0.36157 31 13 H 1S 0.00812 -0.01207 0.00617 0.00513 0.00807 32 14 H 1S -0.00516 0.00470 -0.00913 -0.00084 -0.00492 33 15 C 1S -0.00096 -0.01139 0.01149 0.00050 -0.00101 34 1PX -0.00054 -0.01675 0.02899 0.00080 -0.00109 35 1PY -0.00097 -0.00930 0.01260 -0.00041 0.00063 36 1PZ 0.00228 0.01214 -0.03309 -0.00040 0.00293 37 16 H 1S -0.00195 0.00093 0.00166 -0.00173 -0.00201 38 17 C 1S -0.00301 -0.00146 0.00878 0.00728 0.00128 39 1PX -0.00523 -0.00507 0.00190 -0.01391 0.01143 40 1PY -0.00170 0.01248 -0.01269 -0.00220 0.01070 41 1PZ 0.00440 -0.01901 0.06438 0.02009 -0.03542 42 18 H 1S -0.00083 0.04369 -0.07573 0.01221 -0.00258 43 19 Li 1S 0.04983 0.06991 -0.04584 -0.02520 0.04780 44 1PX 0.00845 0.00446 -0.00637 -0.00408 0.00755 45 1PY -0.00364 0.00456 -0.00761 -0.00118 0.00430 46 1PZ 0.00071 -0.00157 0.00477 0.00131 0.00078 47 20 H 1S 0.80782 -0.01833 -0.00820 0.01905 0.01523 21 22 23 24 25 21 6 C 1S 1.08900 22 1PX 0.00879 1.13103 23 1PY 0.00093 0.00845 0.97149 24 1PZ -0.04254 0.05625 0.00247 1.09692 25 7 H 1S 0.00598 -0.00332 -0.00112 -0.00218 0.90150 26 8 H 1S -0.00191 -0.00410 -0.01984 -0.02075 -0.00236 27 9 H 1S 0.03601 -0.01272 -0.04867 0.03096 -0.02716 28 10 H 1S 0.03620 -0.01807 0.04686 0.03184 0.00686 29 11 H 1S -0.00644 0.00085 -0.00664 -0.00799 -0.00297 30 12 H 1S -0.00658 0.00026 0.00686 -0.00791 0.00181 31 13 H 1S 0.50738 0.81636 0.04690 -0.22061 0.00285 32 14 H 1S 0.49905 -0.48257 -0.02190 -0.68974 0.00054 33 15 C 1S -0.00455 0.00259 0.00014 0.00977 -0.02643 34 1PX -0.00080 -0.00462 -0.00119 0.01942 -0.00118 35 1PY -0.00002 -0.00078 0.00828 0.00131 0.01492 36 1PZ 0.00207 -0.00041 0.00075 -0.01432 -0.02226 37 16 H 1S -0.00028 -0.00242 -0.00008 -0.00593 -0.02381 38 17 C 1S -0.01814 0.00998 -0.01404 -0.00305 0.04577 39 1PX -0.01620 0.00703 -0.02246 -0.00651 0.00320 40 1PY -0.00200 0.00400 -0.00862 -0.00627 -0.05713 41 1PZ 0.00068 -0.00671 0.00963 -0.00900 -0.03533 42 18 H 1S 0.00591 -0.00334 0.00065 -0.00210 -0.01175 43 19 Li 1S 0.03648 -0.02331 -0.00164 0.01715 0.01672 44 1PX 0.00089 -0.00109 -0.00008 0.00171 0.00142 45 1PY 0.00003 -0.00006 -0.00007 0.00013 0.00136 46 1PZ -0.00041 0.00088 0.00011 -0.00140 0.00379 47 20 H 1S -0.00196 -0.00608 0.01964 -0.02054 -0.01104 26 27 28 29 30 26 8 H 1S 0.91071 27 9 H 1S -0.00256 0.85231 28 10 H 1S 0.00769 -0.00139 0.85245 29 11 H 1S 0.00095 -0.01385 0.00397 0.87372 30 12 H 1S 0.01970 0.00400 -0.01344 -0.00581 0.87379 31 13 H 1S 0.00881 -0.00874 -0.00882 -0.01744 -0.01711 32 14 H 1S 0.06093 0.00735 0.00725 0.00835 0.00773 33 15 C 1S 0.00044 0.04826 0.04825 -0.00099 -0.00101 34 1PX -0.01769 0.03543 0.02865 0.01761 0.01808 35 1PY -0.00154 -0.05656 0.05983 0.00337 -0.00034 36 1PZ 0.02527 0.01418 0.01597 -0.03094 -0.03153 37 16 H 1S 0.00310 -0.00630 -0.00634 0.00328 0.00333 38 17 C 1S 0.02504 0.00089 -0.01293 -0.00172 0.02144 39 1PX 0.05889 -0.00139 0.00696 0.00610 -0.01117 40 1PY 0.02765 0.00040 0.01459 0.00325 -0.00901 41 1PZ -0.04547 0.00399 -0.01220 -0.01840 0.08392 42 18 H 1S -0.01115 0.00684 -0.02719 0.00181 -0.00277 43 19 Li 1S 0.04901 0.01896 0.01925 0.00058 0.00138 44 1PX 0.00581 -0.00251 -0.00215 -0.00470 -0.00447 45 1PY 0.00101 0.00305 -0.00338 0.00018 -0.00049 46 1PZ 0.00218 0.00528 0.00521 0.00001 -0.00011 47 20 H 1S 0.02674 0.00858 -0.00262 0.02001 0.00093 31 32 33 34 35 31 13 H 1S 0.88109 32 14 H 1S 0.02474 0.82755 33 15 C 1S 0.00097 0.00802 1.08239 34 1PX -0.00328 0.02287 -0.06774 1.20639 35 1PY -0.00032 0.00146 -0.00414 0.01458 0.99331 36 1PZ 0.00703 -0.01456 0.01063 -0.15190 -0.01423 37 16 H 1S -0.00222 0.00362 0.54976 -0.68203 -0.03300 38 17 C 1S 0.00603 0.00477 0.29665 0.18481 0.44338 39 1PX 0.00610 0.01331 -0.07225 0.15731 -0.09679 40 1PY 0.00033 -0.00570 -0.47791 -0.20653 -0.52268 41 1PZ -0.00687 -0.00954 -0.11860 -0.27395 -0.19835 42 18 H 1S 0.00291 0.00055 -0.02648 0.00074 -0.01438 43 19 Li 1S 0.00505 0.01863 0.07233 0.04001 0.00209 44 1PX 0.00032 0.00046 -0.00474 0.00575 0.00052 45 1PY 0.00000 0.00000 -0.00022 0.00033 0.00150 46 1PZ 0.00003 0.00084 -0.00508 -0.00431 -0.00009 47 20 H 1S 0.00958 0.06063 0.00041 -0.01794 -0.00133 36 37 38 39 40 36 1PZ 1.36416 37 16 H 1S -0.43777 0.83944 38 17 C 1S 0.12265 -0.01147 1.09320 39 1PX -0.18647 -0.00861 -0.03106 0.97866 40 1PY -0.22195 -0.00424 0.03076 -0.05640 0.97148 41 1PZ 0.39557 -0.01908 -0.02246 0.04037 0.01027 42 18 H 1S -0.02313 -0.02372 0.54068 -0.60983 0.53091 43 19 Li 1S 0.02287 0.01175 0.08454 -0.00994 -0.04945 44 1PX -0.01959 0.00200 -0.00270 0.00197 0.00386 45 1PY -0.00107 0.00012 0.00538 -0.00618 -0.00770 46 1PZ -0.01173 0.00325 -0.00628 -0.00153 0.00936 47 20 H 1S 0.02555 0.00312 -0.00202 -0.00657 -0.00196 41 42 43 44 45 41 1PZ 0.84191 42 18 H 1S -0.15656 0.90164 43 19 Li 1S 0.11458 0.01713 0.10689 44 1PX -0.00645 0.00156 0.00319 0.00067 45 1PY 0.03159 -0.00126 0.00045 -0.00014 0.00323 46 1PZ -0.01770 0.00379 -0.01038 -0.00011 -0.00001 47 20 H 1S 0.01654 -0.00244 0.05146 0.00639 -0.00064 46 47 46 1PZ 0.00142 47 20 H 1S 0.00216 0.91129 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09316 2 1PX 0.00000 0.96501 3 1PY 0.00000 0.00000 0.98470 4 1PZ 0.00000 0.00000 0.00000 0.84217 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09967 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02709 7 1PY 0.00000 1.13582 8 1PZ 0.00000 0.00000 1.33508 9 3 C 1S 0.00000 0.00000 0.00000 1.09979 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01909 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.14923 12 1PZ 0.00000 1.33003 13 4 C 1S 0.00000 0.00000 1.06979 14 1PX 0.00000 0.00000 0.00000 1.01030 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03050 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07041 17 5 C 1S 0.00000 1.06991 18 1PX 0.00000 0.00000 0.99768 19 1PY 0.00000 0.00000 0.00000 1.04293 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08900 22 1PX 0.00000 1.13103 23 1PY 0.00000 0.00000 0.97149 24 1PZ 0.00000 0.00000 0.00000 1.09692 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.90150 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.91071 27 9 H 1S 0.00000 0.85231 28 10 H 1S 0.00000 0.00000 0.85245 29 11 H 1S 0.00000 0.00000 0.00000 0.87372 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87379 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.88109 32 14 H 1S 0.00000 0.82755 33 15 C 1S 0.00000 0.00000 1.08239 34 1PX 0.00000 0.00000 0.00000 1.20639 35 1PY 0.00000 0.00000 0.00000 0.00000 0.99331 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.36416 37 16 H 1S 0.00000 0.83944 38 17 C 1S 0.00000 0.00000 1.09320 39 1PX 0.00000 0.00000 0.00000 0.97866 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97148 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.84191 42 18 H 1S 0.00000 0.90164 43 19 Li 1S 0.00000 0.00000 0.10689 44 1PX 0.00000 0.00000 0.00000 0.00067 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00323 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PZ 0.00142 47 20 H 1S 0.00000 0.91129 Gross orbital populations: 1 1 1 C 1S 1.09316 2 1PX 0.96501 3 1PY 0.98470 4 1PZ 0.84217 5 2 C 1S 1.09967 6 1PX 1.02709 7 1PY 1.13582 8 1PZ 1.33508 9 3 C 1S 1.09979 10 1PX 1.01909 11 1PY 1.14923 12 1PZ 1.33003 13 4 C 1S 1.06979 14 1PX 1.01030 15 1PY 1.03050 16 1PZ 1.07041 17 5 C 1S 1.06991 18 1PX 0.99768 19 1PY 1.04293 20 1PZ 1.07001 21 6 C 1S 1.08900 22 1PX 1.13103 23 1PY 0.97149 24 1PZ 1.09692 25 7 H 1S 0.90150 26 8 H 1S 0.91071 27 9 H 1S 0.85231 28 10 H 1S 0.85245 29 11 H 1S 0.87372 30 12 H 1S 0.87379 31 13 H 1S 0.88109 32 14 H 1S 0.82755 33 15 C 1S 1.08239 34 1PX 1.20639 35 1PY 0.99331 36 1PZ 1.36416 37 16 H 1S 0.83944 38 17 C 1S 1.09320 39 1PX 0.97866 40 1PY 0.97148 41 1PZ 0.84191 42 18 H 1S 0.90164 43 19 Li 1S 0.10689 44 1PX 0.00067 45 1PY 0.00323 46 1PZ 0.00142 47 20 H 1S 0.91129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.885030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.597674 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.598135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.180527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288440 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 H 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 Li 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 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 0.901503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910708 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852449 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873789 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 H 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 Li 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 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 0.881094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827552 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.646242 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839439 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.885251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901643 19 Li 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 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 Li 0.112202 0.000000 20 H 0.000000 0.911287 Mulliken charges: 1 1 C 0.114970 2 C -0.597674 3 C -0.598135 4 C -0.181000 5 C -0.180527 6 C -0.288440 7 H 0.098497 8 H 0.089292 9 H 0.147687 10 H 0.147551 11 H 0.126278 12 H 0.126211 13 H 0.118906 14 H 0.172448 15 C -0.646242 16 H 0.160561 17 C 0.114749 18 H 0.098357 19 Li 0.887798 20 H 0.088713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213467 2 C -0.449987 3 C -0.450584 4 C 0.033991 5 C 0.034976 6 C 0.002914 15 C -0.485680 17 C 0.213106 19 Li 0.887798 APT charges: 1 1 C 0.114970 2 C -0.597674 3 C -0.598135 4 C -0.181000 5 C -0.180527 6 C -0.288440 7 H 0.098497 8 H 0.089292 9 H 0.147687 10 H 0.147551 11 H 0.126278 12 H 0.126211 13 H 0.118906 14 H 0.172448 15 C -0.646242 16 H 0.160561 17 C 0.114749 18 H 0.098357 19 Li 0.887798 20 H 0.088713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.213467 2 C -0.449987 3 C -0.450584 4 C 0.033991 5 C 0.034976 6 C 0.002914 15 C -0.485680 17 C 0.213106 19 Li 0.887798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4827 Y= -0.0959 Z= 5.6666 Tot= 5.6880 N-N= 2.170814424879D+02 E-N=-3.809549437743D+02 KE=-2.748249028133D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.047570 -1.112809 2 O -0.962905 -1.018318 3 O -0.956747 -1.013784 4 O -0.866125 -0.899685 5 O -0.829105 -0.884240 6 O -0.725160 -0.769612 7 O -0.675225 -0.709531 8 O -0.610565 -0.638396 9 O -0.584465 -0.621596 10 O -0.535609 -0.556497 11 O -0.520879 -0.558578 12 O -0.507380 -0.516313 13 O -0.498592 -0.554011 14 O -0.481906 -0.490373 15 O -0.432593 -0.481119 16 O -0.416533 -0.454040 17 O -0.411416 -0.452372 18 O -0.401098 -0.448076 19 O -0.393977 -0.424245 20 O -0.391529 -0.434820 21 O -0.329264 -0.379509 22 O -0.246979 -0.323318 23 V 0.042683 -0.270502 24 V 0.097910 -0.223120 25 V 0.107982 -0.210162 26 V 0.173163 -0.190949 27 V 0.179462 -0.191466 28 V 0.187449 0.391856 29 V 0.189927 0.058145 30 V 0.190358 -0.003264 31 V 0.192102 0.295894 32 V 0.193724 0.472576 33 V 0.217660 -0.184658 34 V 0.218570 -0.237063 35 V 0.220579 -0.216639 36 V 0.220971 -0.232095 37 V 0.230218 -0.240054 38 V 0.237862 -0.190159 39 V 0.239177 -0.220872 40 V 0.248498 -0.212517 41 V 0.251366 -0.212133 42 V 0.252443 -0.231141 43 V 0.256715 -0.226025 44 V 0.267333 -0.241226 45 V 0.269493 -0.237171 46 V 0.272044 -0.216321 47 V 0.288963 -0.213506 Total kinetic energy from orbitals=-2.748249028133D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.473 -1.214 69.656 18.101 1.511 33.294 This type of calculation cannot be archived. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 14 10:03:16 2018.