#
#IRC LQA
#
! irc wb97x-d3bj def2-svp def2/J tightscf
%pal nprocs 12 end
%maxcore 8000
%basis newgto O "ma-def2-svp" end end
%cpcm smd true
smdsolvent "thf"
end
%irc
printlevel 1
method lqa
maxiter 441
tolrmsg 1.e-5
tolmaxg 8.e-5
follow_coordtype massweighted
inithess read
hess_filename "TS15b.hess"
lqahess lqacalc_bofillupdate
init_displ length
scale_init_displ 0.04
adapt_scale_displ false
scale_displ_sd 0.07
ENFORCESTRICTCONVERGENCE true
REPORTPROFILE true
BSCORRECTOR true
BSRICHTHRESH 7E-8
INITBSCORRECTOR false
end

* xyz 0 1
  N           0.92616057641997      1.27243942533206     -1.56939055942419
  O           2.19158218325990      0.96737961139584     -1.21209184336928
  C           0.16929806335784      1.98473979317234     -0.73083724633566
  C           0.30899533499738      0.31326278675013     -2.45850516765237
  H          -0.82406886032425      2.20692274169943     -1.13301403076457
  C           0.82441616319584      3.06961722439012      0.07738661202496
  H           0.94356703607512      0.18370721106835     -3.34787557272809
  H           0.20449861478747     -0.66481094368080     -1.95221616074701
  H          -0.68520503018260      0.66693732286467     -2.76886257906228
  H           1.23996810631664      3.82773842937176     -0.60794027066851
  H           0.08836963522275      3.55164696714076      0.73539544988366
  H           1.65263548578845      2.67861246623003      0.68331719470320
  C           0.49098726433034      0.33471130592526      1.34979816862027
  C          -0.52793301939047      0.71340627569271      0.68217771194096
  O           1.54209489600399      0.11592321682186      1.89799985059111
  Li          2.73996277410539     -0.04927174163495      0.22764453290284
  O           2.75991040753466     -1.94762459190349     -0.13030942341688
  O           4.55086952880380      0.42432619980333      0.78281902419354
  C           2.95361282620984     -2.92823076492658      0.86899410399949
  H           2.15856753382838     -3.69484666610157      0.82709998090655
  H           3.93525115600272     -3.42277627032811      0.75146415873547
  H           2.91652936103086     -2.42469858560256      1.84477159331585
  C           2.78716348820840     -2.45423009490195     -1.45051295636712
  H           1.94710078194950     -3.15209042638916     -1.62111276917139
  H           2.69569073623877     -1.59800069215385     -2.13190286788936
  H           3.73625340689156     -2.98483096103808     -1.64972654939249
  C           5.52354148971280      0.12330655380747     -0.20146199758513
  H           6.54034578117091      0.16052978803826      0.22893909503220
  H           5.32475222084617     -0.89434658991711     -0.56602610627612
  H           5.46371803286276      0.83105081032390     -1.04772266282418
  C           4.69428313147285      1.72234131189456      1.33172452277935
  H           4.60032521386693      2.49660718024733      0.54927862184636
  H           3.90004811117545      1.85901428018402      2.07861793711157
  H           5.67617372235631      1.82967964595001      1.82700544346769
  C          -1.88797259272930      0.23345478563320      0.47306248335315
  C          -2.92211059383856      1.13194262279018      0.14991689521898
  C          -2.19564932796180     -1.13955301335656      0.57076698526078
  C          -4.21193291316078      0.66245550719381     -0.05983042311176
  H          -2.74209073278602      2.20652746325106      0.07652468501576
  C          -3.49352870145484     -1.57742771520670      0.36073323804513
  H          -1.42248537284825     -1.87440196829731      0.80622752391526
  C          -4.52045317099661     -0.69066242513330      0.04001084265564
  F          -3.79278311951659     -2.87921682718725      0.45372038641112
  F          -5.76703773662299     -1.12961600031992     -0.16395931649694
  F          -5.20019761291971      1.51454151022078     -0.35967649575251
*

